Gaussian 09 GINC-KIMIK2032 CBGUSER 000297309 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.5116801999999 0 1 AuxInfo=1/0/N:16,17,18,14,12,13,15,19,20,1,3,4,5,6,7,8,11,9,10,2/E:(1,2,3)(8,9)(11,12,13,14,15,16)/CRV:17.1,20.4/rA:32ClP4FFFFFFOOO1CCCCCCCCCHHHHHHHHHHHH/rB:s1;;;;;;;s2;s2;s2;s9;s12;s12;s10s14;s13;s13;s13;s3s4s5s15;s6s7s8s15;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4747.inp" -scrdir="/scratch/" chk=000297309.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297309 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 35 31 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 3 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 4 5 6 7 8 9 10 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 2 9 10 11 19 19 19 20 20 20 12 15 13 14 21 16 17 18 15 22 23 19 20 24 25 26 27 28 29 30 31 32 1.9569 1.6405 1.6833 1.4615 1.3398 1.3336 1.3406 1.3405 1.3344 1.337 1.4643 1.4131 1.5682 1.5359 1.115 1.536 1.533 1.5368 1.532 1.1196 1.1134 1.5707 1.575 1.0943 1.0984 1.0955 1.1004 1.0943 1.0958 1.0949 1.0954 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 1 9 9 10 2 2 9 9 9 13 13 14 12 12 12 16 16 17 12 12 12 15 15 22 10 10 10 14 14 19 13 13 13 24 24 25 13 13 13 27 27 28 13 13 13 30 30 31 3 3 3 4 4 5 6 6 6 7 7 8 2 2 2 2 2 2 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 11 10 11 11 12 15 13 14 21 14 21 21 16 17 18 17 18 18 15 22 23 22 23 23 14 19 20 19 20 20 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 5 15 5 15 15 7 8 15 8 15 15 101.1616 98.6076 117.8537 102.9601 118.5167 114.7447 112.7385 120.6718 103.5301 107.6543 109.1594 114.1269 109.1156 112.7527 108.6048 110.4455 107.1909 110.7241 109.8791 109.9211 115.223 107.0674 109.3946 109.9095 110.3917 104.237 116.0363 106.3795 99.4676 112.9587 110.3386 110.8335 112.6392 110.443 112.3204 106.4382 108.0766 106.5712 110.6445 112.597 111.3698 107.5395 107.2311 107.2075 112.4331 111.4341 110.9597 107.2433 107.3399 107.1657 104.6218 103.8683 114.6255 105.3562 113.0991 114.2072 104.7353 104.9052 114.6012 104.8281 115.3217 111.4314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 1 10 11 1 9 11 2 2 2 2 2 2 9 9 9 14 14 14 21 21 21 9 9 9 13 13 13 21 21 21 12 12 12 17 17 17 18 18 18 12 12 12 16 16 16 18 18 18 12 12 12 16 16 16 17 17 17 12 12 12 22 22 22 23 23 23 10 10 10 14 14 14 20 20 20 10 10 10 14 14 14 19 19 19 2 2 2 2 2 2 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 9 9 9 10 10 10 12 12 12 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 15 15 15 13 14 21 14 19 20 16 17 18 16 17 18 16 17 18 15 22 23 15 22 23 15 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 19 20 10 19 20 10 19 20 3 4 5 3 4 5 3 4 5 6 7 8 6 7 8 6 7 8 -157.894 -56.2431 71.6261 142.4829 38.848 -91.3545 -171.1158 67.7 -55.0004 -33.237 93.3526 -151.5073 -178.2638 -56.6643 63.0698 -61.548 60.0515 179.7855 65.5898 -172.8107 -53.0766 -56.9662 65.6078 177.9926 -171.2694 -48.6954 63.6894 63.4952 -173.9308 -61.546 67.8291 -173.3107 -54.4907 -53.5998 65.2604 -175.9196 -175.2132 -56.3531 62.4669 53.7692 -66.6039 172.9356 174.1066 53.7335 -66.727 -64.3047 175.3222 54.8617 62.3165 -177.2456 -57.9108 -55.5221 64.9157 -175.7494 -177.6142 -57.1763 62.1585 40.3078 -82.9082 152.414 -80.7338 156.0502 31.3724 164.8295 41.6134 -83.0644 -87.6268 32.2015 152.6927 40.7904 160.6187 -78.8901 165.1982 -74.9735 45.5176 169.171 -69.0851 50.2477 46.7317 168.4756 -72.1916 -79.1534 42.5905 161.9233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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 32 32 32 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= 11628 NPrTT= 58424 LenC2= 10238 LenP2D= 32135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.63D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00246 0.00278 0.00296 0.00334 0.00381 0.00515 0.00658 0.01078 0.03561 0.03859 0.04323 0.04795 0.05053 0.05178 0.05281 0.05341 0.05426 0.05452 0.05586 0.05641 0.05663 0.05763 0.06629 0.07343 0.07978 0.08218 0.08586 0.08848 0.08988 0.09292 0.09722 0.11013 0.12376 0.14183 0.14514 0.15094 0.15867 0.15980 0.15994 0.16004 0.16018 0.16027 0.16047 0.16080 0.16140 0.16918 0.17389 0.18497 0.18605 0.20163 0.20726 0.23552 0.24285 0.25115 0.25367 0.26378 0.26642 0.27584 0.28299 0.28682 0.28732 0.29109 0.29670 0.31286 0.31737 0.32340 0.32408 0.32773 0.33690 0.33763 0.33861 0.34116 0.34174 0.34225 0.34299 0.34326 0.34422 0.35145 0.35484 0.37986 0.39363 0.43734 0.50076 0.53974 0.56635 0.57726 0.58015 0.58449 0.75648 RFO step: Lambda=-1.89474721D-07. 1 2 3 0.00222569 0.00000253 0.00000000 0.00000646 0.00000627 0.00000627 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4.28791 3.21818 3.32715 2.96461 2.66485 2.63458 2.67320 2.67751 2.62776 2.66036 2.87799 2.76337 2.94004 2.91039 2.08859 2.94054 2.92654 2.93569 2.93131 2.08487 2.08143 2.97217 2.95897 2.08898 2.08715 2.09132 2.08562 2.08950 2.08733 2.09108 2.08760 2.08337 1.81660 1.76932 1.99348 1.83881 2.04073 1.97644 2.15397 2.11479 1.86877 1.92609 1.80667 2.01404 1.89058 1.94475 1.88391 1.95826 1.87797 1.92462 1.90127 1.91631 2.00074 1.91200 1.89899 1.87401 1.89018 1.88466 1.98716 1.85143 1.83675 1.94656 1.90932 1.92913 1.96390 1.90498 1.95274 1.86998 1.89292 1.87548 1.94189 1.96285 1.90934 1.89242 1.88415 1.87023 1.94209 1.91611 1.94074 1.88361 1.88565 1.89399 1.87229 1.86302 1.92245 1.87451 1.98362 1.94253 1.88662 1.86839 1.92015 1.87248 1.98650 1.92529 -1.48783 0.36651 2.57887 1.50050 -0.38827 -2.63934 2.47424 0.26931 -1.81347 -0.23183 1.91544 -2.32254 3.01324 -1.14587 0.96385 -1.11842 1.00565 3.11537 1.07501 -3.08410 -0.97438 -1.01178 1.09584 -3.13064 -3.13269 -1.02507 1.03163 0.98517 3.09279 -1.13369 1.22750 -2.98225 -0.90887 -0.91726 1.15618 -3.05363 -3.02140 -0.94796 1.12541 0.98060 -1.14636 3.06083 3.08123 0.95427 -1.12173 -1.10686 3.04936 0.97337 1.03600 3.12006 -1.06699 -1.00208 1.08198 -3.10506 -3.11132 -1.02727 1.06888 1.01173 -1.08268 3.06094 -1.11670 3.07208 0.93251 3.13541 1.04100 -1.09857 -0.82933 1.27202 -2.89214 1.34334 -2.83849 -0.71947 -2.81168 -0.71033 1.40870 -2.96144 -0.84127 1.26437 1.18015 -2.98286 -0.87722 -0.96979 1.15039 -3.02716 -0.00008 0.00006 -0.00001 -0.00005 -0.00008 0.00005 0.00009 -0.00002 0.00002 -0.00001 0.00004 -0.00010 0.00003 -0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00002 -0.00003 0.00001 0.00004 -0.00002 0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00005 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00009 -0.00005 0.00003 0.00016 0.00011 0.00004 0.00000 0.00002 0.00003 0.00000 -0.00032 -0.00022 0.00021 -0.00006 -0.00008 0.00002 -0.00001 0.00004 0.00006 0.00009 -0.00003 0.00022 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 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0.00022 0.00019 0.00017 0.00184 0.00148 0.00140 0.00180 0.00144 0.00135 0.00175 0.00139 0.00131 -0.00008 -0.00017 -0.00013 -0.00001 -0.00010 -0.00006 0.00001 -0.00007 -0.00004 -0.00092 -0.00094 -0.00088 -0.00047 -0.00049 -0.00043 -0.00079 -0.00081 -0.00075 -0.00033 0.00013 0.00001 -0.00014 -0.00021 0.00004 0.00014 -0.00008 0.00005 -0.00005 0.00019 -0.00012 -0.00004 -0.00007 0.00005 0.00002 -0.00007 -0.00001 -0.00013 0.00001 -0.00001 -0.00024 0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00040 -0.00029 -0.00001 -0.00021 -0.00020 0.00028 0.00004 0.00017 -0.00033 0.00008 0.00000 0.00006 0.00009 0.00007 0.00012 0.00001 -0.00004 -0.00005 -0.00007 0.00002 -0.00010 0.00041 -0.00038 -0.00009 0.00001 0.00016 -0.00010 0.00011 -0.00012 -0.00008 -0.00009 0.00030 -0.00006 0.00002 0.00012 -0.00005 0.00007 -0.00010 -0.00001 -0.00003 0.00006 -0.00007 0.00006 -0.00001 -0.00007 0.00006 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00019 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0.00079 0.00083 0.00239 0.00201 0.00166 0.00194 0.00157 0.00122 0.00175 0.00137 0.00102 -0.00012 -0.00009 -0.00002 -0.00014 -0.00011 -0.00004 -0.00008 -0.00004 0.00002 -0.00186 -0.00174 -0.00178 -0.00117 -0.00105 -0.00110 -0.00153 -0.00141 -0.00145 4.28749 3.21826 3.32719 2.96462 2.66475 2.63466 2.67335 2.67746 2.62785 2.66031 2.87785 2.76303 2.94021 2.91027 2.08856 2.94058 2.92646 2.93572 2.93125 2.08497 2.08139 2.97215 2.95897 2.08897 2.08716 2.09131 2.08561 2.08951 2.08731 2.09109 2.08761 2.08334 1.81702 1.76872 1.99327 1.83872 2.04074 1.97684 2.15419 2.11461 1.86878 1.92606 1.80678 2.01416 1.89043 1.94468 1.88405 1.95837 1.87802 1.92452 1.90110 1.91628 2.00063 1.91250 1.89850 1.87384 1.89028 1.88487 1.98684 1.85174 1.83646 1.94684 1.90907 1.92939 1.96386 1.90504 1.95284 1.86989 1.89296 1.87540 1.94189 1.96288 1.90937 1.89233 1.88420 1.87021 1.94203 1.91615 1.94079 1.88358 1.88566 1.89398 1.87220 1.86306 1.92245 1.87456 1.98384 1.94229 1.88665 1.86839 1.92023 1.87253 1.98654 1.92508 -1.48556 0.36824 2.58106 1.50251 -0.38648 -2.63777 2.47146 0.26639 -1.81636 -0.23531 1.91232 -2.32535 3.01387 -1.14520 0.96459 -1.11774 1.00638 3.11617 1.07557 -3.08350 -0.97371 -1.01069 1.09700 -3.12924 -3.13169 -1.02400 1.03295 0.98633 3.09402 -1.13221 1.22953 -2.98031 -0.90695 -0.91540 1.15795 -3.05187 -3.01933 -0.94598 1.12738 0.98150 -1.14536 3.06181 3.08231 0.95545 -1.12056 -1.10608 3.05024 0.97423 1.03668 3.12068 -1.06631 -1.00149 1.08251 -3.10449 -3.11048 -1.02648 1.06971 1.01412 -1.08066 3.06260 -1.11476 3.07364 0.93372 3.13716 1.04238 -1.09754 -0.82945 1.27193 -2.89216 1.34320 -2.83860 -0.71951 -2.81175 -0.71037 1.40872 -2.96330 -0.84300 1.26259 1.17898 -2.98391 -0.87832 -0.97132 1.14898 -3.02861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000021 0.008903 0.002226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.407707e-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 1 2 2 2 3 4 5 6 7 8 9 10 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 2 9 10 11 19 19 19 20 20 20 12 15 13 14 21 16 17 18 15 22 23 19 20 24 25 26 27 28 29 30 31 32 2.2691 1.703 1.7607 1.5688 1.4102 1.3942 1.4146 1.4169 1.3906 1.4078 1.523 1.4623 1.5558 1.5401 1.1052 1.5561 1.5487 1.5535 1.5512 1.1033 1.1014 1.5728 1.5658 1.1054 1.1045 1.1067 1.1037 1.1057 1.1046 1.1066 1.1047 1.1025 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 1 9 9 10 2 2 9 9 9 13 13 14 12 12 12 16 16 17 12 12 12 15 15 22 10 10 10 14 14 19 13 13 13 24 24 25 13 13 13 27 27 28 13 13 13 30 30 31 3 3 3 4 4 5 6 6 6 7 7 8 2 2 2 2 2 2 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 11 10 11 11 12 15 13 14 21 14 21 21 16 17 18 17 18 18 15 22 23 22 23 23 14 19 20 19 20 20 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 5 15 5 15 15 7 8 15 8 15 15 104.0834 101.3746 114.2179 105.3558 116.9251 113.2417 123.4133 121.1688 107.0726 110.3568 103.5147 115.3961 108.322 111.4257 107.9403 112.1998 107.5999 110.2727 108.9349 109.7965 114.6338 109.5495 108.8042 107.3729 108.2995 107.9833 113.8559 106.0792 105.2381 111.5298 109.3958 110.5309 112.5231 109.1473 111.8839 107.1418 108.4562 107.4573 111.262 112.4631 109.3971 108.4278 107.9541 107.1561 111.2736 109.7852 111.1963 107.9228 108.0396 108.5175 107.2744 106.7434 110.1481 107.4013 113.6531 111.2987 108.0955 107.0507 110.0167 107.285 113.8181 110.3111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 1 10 11 1 9 11 2 2 2 2 2 2 9 9 9 14 14 14 21 21 21 9 9 9 13 13 13 21 21 21 12 12 12 17 17 17 18 18 18 12 12 12 16 16 16 18 18 18 12 12 12 16 16 16 17 17 17 12 12 12 22 22 22 23 23 23 10 10 10 14 14 14 20 20 20 10 10 10 14 14 14 19 19 2 2 2 2 2 2 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 9 9 9 10 10 10 12 12 12 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 12 12 15 15 15 13 14 21 14 19 20 16 17 18 16 17 18 16 17 18 15 22 23 15 22 23 15 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 19 20 10 19 20 10 19 20 3 4 5 3 4 5 3 4 5 6 7 8 6 7 8 6 7 -85.2462 20.9995 147.7582 85.9722 -22.2465 -151.223 141.7634 15.4301 -103.9042 -13.2828 109.7466 -133.0719 172.6458 -65.6536 55.2244 -64.081 57.6196 178.4976 61.5933 -176.7061 -55.8281 -57.9704 62.7871 -179.3723 -179.4899 -58.7323 59.1082 56.4461 177.2037 -64.9558 70.3304 -170.8703 -52.0747 -52.5552 66.2441 -174.9603 -173.1135 -54.3142 64.4814 56.1841 -65.6818 175.3725 176.5414 54.6755 -64.2701 -63.4185 174.7156 55.7699 59.3585 178.766 -61.1338 -57.4148 61.9927 -177.9071 -178.2655 -58.858 61.2422 57.9681 -62.0328 175.3789 -63.9822 176.0169 53.4287 179.646 59.6451 -62.9432 -47.5173 72.8813 -165.7073 76.9676 -162.6338 -41.2224 -161.0973 -40.6987 80.7127 -169.6781 -48.201 72.4433 67.6176 -170.9053 -50.261 -55.5647 65.9124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.5116801999999 AuxInfo=1/0/N:16,17,18,14,12,13,15,19,20,1,3,4,5,6,7,8,11,9,10,2/E:(1,2,3)(8,9)(11,12,13,14,15,16)/CRV:17.1,20.4/rA:32ClP4FFFFFFOOO1CCCCCCCCCHHHHHHHHHHHH/rB:s1;;;;;;;s2;s2;s2;s9;s12;s12;s10s14;s13;s13;s13;s3s4s5s15;s6s7s8s15;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.956855 0.000000 5.419440 3.551292 0.000000 5.084229 3.685653 2.115554 0.000000 6.299975 4.755573 2.110246 2.126657 0.000000 5.828939 4.978894 4.302387 3.964895 2.947922 0.000000 5.112047 4.484803 4.214816 2.873606 3.035372 2.118415 0.000000 4.115282 3.902731 4.842229 4.186457 4.205951 2.122900 2.116971 0.000000 2.786303 1.640529 3.904885 4.665175 5.079732 4.926582 5.123389 4.055583 0.000000 2.765676 1.683347 3.093948 2.596206 3.552987 3.515846 2.802331 2.558242 2.600709 0.000000 2.938957 1.461455 3.374178 3.642760 5.006497 5.960587 5.279138 5.151099 2.667667 2.651228 0.000000 4.122801 2.586968 3.107356 4.382088 4.240053 4.398530 5.013180 4.202488 1.464264 2.954666 3.288465 0.000000 5.117376 3.905102 4.448736 5.905667 5.473778 5.307748 6.306905 5.199548 2.382810 4.419330 4.596904 1.568203 0.000000 4.440103 3.053816 2.881947 3.742111 3.194911 2.872956 3.753211 3.042703 2.422250 2.498856 3.970242 1.535935 2.605278 0.000000 4.028075 2.693955 2.452687 2.426768 2.447658 2.456715 2.461518 2.409797 2.948082 1.413101 3.522916 2.590655 3.987221 1.531978 0.000000 6.501273 5.098185 4.572231 6.284695 5.366542 5.429165 6.747975 5.888074 3.748690 5.318206 5.642440 2.521011 1.535992 3.058542 4.521139 0.000000 5.073865 4.387925 5.554180 6.669268 6.227980 5.292170 6.434012 4.894653 2.797627 4.767154 5.413368 2.547321 1.532986 3.078812 4.431613 2.525033 0.000000 5.356251 4.235881 5.146634 6.698935 6.568399 6.724490 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4.010329 4.991080 6.959252 5.888796 7.196109 7.612756 6.677058 2.444573 5.186620 4.681825 2.766348 2.206198 4.214537 5.219583 3.504831 2.805751 1.102472 5.651189 6.595379 3.038032 4.423430 4.780318 4.388637 3.743758 3.835101 2.642749 3.849289 3.094415 1.787589 1.791492 0.000000 0.3339957 0.2536787 0.2123330 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= 233 233 234 234 234 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 58424 LenC2= 10213 LenP2D= 31926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.80D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1974.04958446263 -1973.63661051568 0.412973946944 -1974.35931779505 -0.722707279368 -1974.64400021197 -0.284682416916 -1974.70263008025 -0.058629868285 -1974.70979322565 -0.007163145397 -1974.71075049102 -0.000957265365 -1974.71105582851 -0.000305337497 -1974.71109241329 -0.000036584779 -1974.71110093109 -0.000008517802 -1974.71095532716 0.000145603937 -1974.71095554136 -0.000000214205 -1974.71095571793 -0.000000176568 -1974.71095619690 -0.000000478966 -1974.71095625056 -0.000000053667 -1974.71095625123 -0.000000000669 -1974.71095625127 -0.000000000042 -1974.71095625129 -0.000000000020 -1974.71095625 18 1.969736807608e+03 -9.362243262033e+03 3.072729798400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73399386e+00 1.44737211e+00 3.25525410e-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 17 15 9 9 9 9 9 9 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000540101 -0.054964200 0.075872058 -0.008062636 0.047160501 0.038776752 0.063008647 -0.007660839 -0.037505440 -0.041120893 -0.051750092 0.003958680 -0.029068274 0.065507265 0.003789139 0.007142923 0.070109339 -0.010242510 -0.056635323 -0.031472239 -0.024330474 0.032269081 -0.023977520 0.055395411 0.023997677 0.009431774 0.012676415 -0.013273861 -0.006343159 0.006635516 0.004618388 -0.063794793 -0.120557676 0.015057667 0.019155929 -0.006637623 -0.006120996 0.001055031 -0.007422416 0.006507719 0.021889581 0.006679903 -0.018244543 0.017825324 -0.001021140 0.003679964 0.003989153 -0.001290483 0.000273959 -0.005517989 0.006382643 0.003012290 -0.006879139 0.002135993 0.002978492 -0.000444723 0.028982773 0.016683699 -0.004800461 -0.023943200 -0.001124212 0.002099464 0.003871745 -0.004548043 -0.006749156 -0.007438568 -0.002732107 -0.006988803 -0.000210776 -0.005233349 0.004375774 0.002991716 0.004374968 0.000817408 0.001507275 -0.001816173 -0.001880262 -0.007092347 0.000247319 -0.002039664 0.000960350 -0.003993993 0.006025300 0.002688192 0.005215508 0.003036513 -0.001252426 -0.001773311 0.000175156 -0.007644308 0.004478243 0.004728397 0.001837599 -0.000338931 -0.002118867 0.001447227 0.120557676 0.026256940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1974.79159066816 -1974.79162526475 -0.000034596589 -1974.79161656161 0.000008703137 -1974.79162622242 -0.000009660809 -1974.79162646576 -0.000000243340 -1974.79162653224 -0.000000066485 -1974.79162653842 -0.000000006179 -1974.79162653857 -0.000000000145 -1974.79162653856 0.000000000004 -1974.79162653864 -0.000000000077 -1974.79162654 10 1.967289447375e+03 -9.256654902594e+03 3.021609974473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729925 -76.563561 -24.347850 -24.347681 -24.345803 -24.343567 -24.342886 -24.341483 -18.861337 -18.846997 -18.807747 -10.199575 -10.196546 -10.081745 -10.017117 -9.975857 -9.954651 -9.916493 -9.906469 -9.902897 -9.207993 -7.033458 -7.020505 -7.020310 -6.532541 -4.749381 -4.748484 -4.748288 -1.238822 -1.231731 -1.160165 -1.158231 -1.154398 -1.153073 -1.037335 -0.990717 -0.944284 -0.821364 -0.781298 -0.774281 -0.724216 -0.690367 -0.661583 -0.647049 -0.637764 -0.635100 -0.589601 -0.578698 -0.564554 -0.555416 -0.552750 -0.544652 -0.530549 -0.509862 -0.499461 -0.480529 -0.458810 -0.441322 -0.438058 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1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74389 1.22395 0.97488 1.01183 1.09551 0.92339 1.80161 1.80137 1.78290 0.22801 0.22785 0.22985 0.90176 0.90020 0.65471 0.99126 0.98506 0.66941 0.74234 1.22717 0.95566 1.02607 1.04168 0.39800 1.82619 1.83188 1.82862 0.16692 0.16410 0.16540 0.50481 0.58888 0.54133 0.31381 0.15103 0.36876 1.13104 0.86120 1.03275 0.91232 1.30974 1.29804 1.29982 0.43652 0.43208 0.42588 1.13104 0.86119 1.03554 0.90600 1.10975 1.39792 1.40088 0.31624 0.48192 0.47306 1.13104 0.86121 1.03257 0.91095 1.39642 1.12349 1.38722 0.49073 0.33746 0.47518 1.13104 0.86120 1.03307 0.90981 1.40067 1.10574 1.39921 0.48991 0.32555 0.49159 1.13104 0.86118 1.03567 0.90764 1.16222 1.33094 1.41466 0.34010 0.44018 0.48537 1.13104 0.86120 1.03346 0.90963 1.39381 1.40958 1.10431 0.48160 0.49341 0.31874 1.13247 0.85928 0.94148 0.97062 1.13102 1.00385 1.25048 0.43456 0.31126 0.47230 1.13247 0.85922 0.94262 0.96557 1.10901 0.97726 1.30194 0.41213 0.27023 0.49954 1.13281 0.85889 0.98377 0.99777 1.18460 0.95778 1.14431 0.46934 0.32427 0.44027 1.17458 0.81380 0.74744 0.61616 0.91110 0.63331 0.95612 0.03503 -0.01672 0.13586 1.17440 0.81399 0.72685 0.49330 0.83254 0.85384 0.87289 0.01258 -0.02971 -0.04825 1.17417 0.81409 0.71321 0.70510 0.82879 0.93288 0.94492 0.04361 0.27998 0.21403 1.17445 0.81383 0.74173 0.56051 0.92031 0.73447 0.86078 0.05099 -0.00600 0.05757 1.17425 0.81428 0.72264 0.72209 0.92799 0.85897 0.91895 0.23616 0.13533 0.22284 1.17423 0.81427 0.72208 0.72109 0.91971 0.93531 0.85752 0.22356 0.24412 0.12509 1.17425 0.81425 0.72338 0.71622 0.87976 0.92887 0.89900 0.17073 0.22000 0.18781 1.17488 0.81377 0.81754 0.28557 0.70944 0.69217 0.87989 0.07221 0.07955 0.08806 1.17486 0.81374 0.81323 0.29237 0.80109 0.71647 0.76819 0.07237 0.07970 0.09093 0.51396 0.20713 0.50323 0.17224 0.50471 0.18935 0.51271 0.27139 0.50866 0.25718 0.50954 0.26739 0.50760 0.24719 0.51253 0.27666 0.50951 0.26798 0.51063 0.27979 0.51017 0.27255 0.50818 0.23638 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 Cl P F F F F F F O O O C C C C C C C C C H H H H H H H H H H H H -0.147459 1.157347 -0.139385 -0.113555 -0.146269 -0.147787 -0.109000 -0.136785 -0.507310 -0.469998 -0.493815 -0.006676 0.297568 -0.650778 0.091351 -0.733506 -0.736995 -0.714267 0.386929 0.377057 0.278913 0.324531 0.305942 0.215899 0.234164 0.223073 0.245202 0.210804 0.222508 0.209578 0.217280 0.255442 0.00000 1.53394424e+00 2.02390787e+00 -6.53193699e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8989 5.1443 -0.1660 6.4570 -130.0218 -144.8382 -135.6130 6.4202 -0.4153 0.7909 6.8025 -8.0138 1.2114 6.4202 -0.4153 0.7909 -40.8175 130.9938 -81.3690 -24.0625 36.3672 -24.5008 -22.2934 29.2777 -21.5649 -0.3811 -3275.8320 -2270.8882 -1595.8788 47.6049 -66.2687 33.7839 237.8595 -83.9683 249.3784 -888.6308 -830.6235 -614.7507 77.4268 -24.6362 6.2429 0 -1974.7916265 4.785E-9 3.892E-5 5.0574809,-5.9580948,0.9006139,4.7732312,-0.3087399,0.5879825 C01 [X(C9H12Cl1F6O3P1)] 1.5339442 2.0239079 -0.0653194 @ -0.000043170 -0.000001064 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-0.000000565 0.000006550 -0.000015486 -0.000001064 0.000012098 0.000008924 -0.000006622 0.000013977 0.000004368 -0.000016193 0.000014617 0.000000420 -0.000000807 0.000016081 336.5116801999999 AuxInfo=1/0/N:16,17,18,14,12,13,15,19,20,3,4,5,6,7,8,11,9,10,2;1/E:(1,2,3)(8,9)(10,11,12,13,14,15);/CRV:16.1;/rA:32Cl0PFFFFFFOOO1CCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s2;s9;s12;s12;s10s14;s13;s13;s13;s3s4s5s15;s6s7s8s15;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000297309 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H12ClF6O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.5116801999999 0 1 AuxInfo=1/0/N:16,17,18,14,12,13,15,19,20,3,4,5,6,7,8,11,9,10,2;1/E:(1,2,3)(8,9)(10,11,12,13,14,15);/CRV:16.1;/rA:32Cl0PFFFFFFOOO1CCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s2;s9;s12;s12;s10s14;s13;s13;s13;s3s4s5s15;s6s7s8s15;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3499.inp" -scrdir="/scratch/" chk=000297309-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 000297309 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 35 31 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 3 1 1 1 1 1 1 1 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 (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| 0.000261 0.000091 0.064397 0.016662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.749750e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2292.9638531740 240 552 240 88 88 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 32 32 32 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 0 336.5116801999999 AuxInfo=1/0/N:16,17,18,14,12,13,15,19,20,3,4,5,6,7,8,11,9,10,2;1/E:(1,2,3)(8,9)(10,11,12,13,14,15);/CRV:16.1;/rA:32Cl0PFFFFFFOOO1CCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s2;s9;s12;s12;s10s14;s13;s13;s13;s3s4s5s15;s6s7s8s15;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269061 0.000000 5.438613 3.466788 0.000000 6.064630 4.563044 2.258295 0.000000 6.189092 4.829270 2.266948 2.263708 0.000000 5.505650 5.131006 4.294316 3.132775 2.888426 0.000000 4.912108 4.425755 4.201742 2.698984 3.926292 2.272684 0.000000 3.613832 4.016238 4.875901 4.227005 4.378721 2.271387 2.253631 0.000000 3.151094 1.702988 3.255175 4.908345 4.399699 5.306154 5.295036 4.616860 0.000000 3.134384 1.760653 2.698780 2.997652 3.675432 3.659061 2.743178 2.925375 2.754647 0.000000 3.245032 1.568802 4.077361 5.243863 5.894864 6.421093 5.333972 5.337582 2.789426 2.782258 0.000000 3.945587 2.841840 3.001273 4.503032 3.360974 4.447898 5.059649 4.265653 1.522967 3.084810 4.142013 0.000000 4.579266 4.008200 4.442849 5.963518 4.489937 5.462081 6.390853 5.215541 2.476125 4.538740 5.257607 1.555801 0.000000 3.678859 3.021183 3.143015 3.811551 2.830556 3.002291 3.797070 2.831428 2.514605 2.525729 4.518992 1.540112 2.616814 0.000000 3.861882 2.811280 2.447497 2.485326 2.468013 2.445023 2.478708 2.442135 3.044752 1.462310 4.079605 2.601858 4.008930 1.551184 0.000000 5.837824 5.288906 4.905978 6.180046 4.269255 5.356480 6.772539 5.637996 3.840266 5.422441 6.602589 2.516602 1.556068 3.097273 4.512629 0.000000 3.964807 4.205618 5.568605 6.841111 5.574569 5.831298 6.675279 5.061756 3.025288 4.926789 5.514991 2.576739 1.548657 3.114976 4.554475 2.547475 0.000000 5.366701 4.510265 4.904705 6.802145 5.410732 6.828668 7.562500 6.584167 2.822593 5.380422 5.398064 2.509082 1.553501 3.932198 5.106964 2.530522 2.537976 0.000000 5.278802 3.739432 1.410179 1.394161 1.414597 2.914904 3.071673 3.816814 3.721503 2.426121 4.673678 3.139110 4.577723 2.582741 1.572804 4.825424 5.521685 5.435053 0.000000 4.309049 3.926489 3.791585 2.851480 3.195437 1.416878 1.390552 1.407800 4.438237 2.407020 5.156170 3.952740 5.157700 2.543850 1.565818 5.461437 5.419225 6.437943 2.579324 0.000000 4.872235 3.361983 2.346502 4.150681 2.867123 4.675907 5.303065 4.926727 2.080312 3.402138 4.416822 1.105234 2.173282 2.199337 2.855385 2.736994 3.514636 2.679410 2.791118 4.315972 0.000000 2.957015 3.036078 4.107813 4.604438 3.855272 3.290917 3.945704 2.383465 2.776878 2.787966 4.604204 2.174004 2.859700 1.103266 2.155310 3.499015 2.761934 4.252838 3.516193 2.683242 3.102629 0.000000 4.666753 4.114110 3.561333 3.978437 2.487246 2.673361 4.107842 3.163067 3.461722 3.445506 5.587866 2.163033 2.850182 1.101444 2.166163 2.730643 3.451508 4.257396 2.794548 2.777016 2.553881 1.783459 0.000000 5.783665 5.493176 5.142433 6.025404 4.108193 4.673273 6.313781 5.034826 4.281066 5.375130 6.934568 2.874281 2.227369 2.869925 4.294557 1.105442 2.771294 3.514199 4.749750 4.951471 3.248025 3.139065 2.228624 0.000000 6.552445 6.159813 5.934627 7.275593 5.320489 6.368717 7.840584 6.583597 4.635208 6.452116 7.424428 3.475250 2.183720 4.142506 5.595907 1.104474 2.829222 2.706906 5.920922 6.509822 3.696068 4.406674 3.778561 1.778082 0.000000 6.459442 5.549391 4.454536 5.793038 3.742384 5.376863 6.809607 6.019522 4.092964 5.518857 6.760790 2.714514 2.220316 3.364002 4.541069 1.106677 3.523198 2.833319 4.479794 5.582663 2.473147 4.047092 2.904300 1.794804 1.782684 0.000000 3.196846 3.627367 5.646340 6.971185 6.022892 6.191123 6.665104 5.086923 2.668617 4.666888 4.802522 2.814025 2.203639 3.408150 4.630338 3.517965 1.103660 2.823952 5.712098 5.534120 3.807227 2.925090 4.028706 3.791372 3.845924 4.386047 0.000000 3.860590 4.431580 5.752627 6.674275 5.431773 5.189025 6.180759 4.354944 3.545714 4.844019 5.880989 2.907780 2.220249 2.864773 4.310354 2.784159 1.105718 3.520162 5.429722 4.878081 3.908104 2.263330 3.052609 2.549222 3.171433 3.797052 1.792261 0.000000 4.881357 5.227611 6.520873 7.865660 6.451479 6.773907 7.744902 6.062335 3.969358 6.025616 6.448801 3.524054 2.180512 4.148711 5.626755 2.814436 1.104567 2.733189 6.522368 6.462263 4.333114 3.811045 4.336212 3.124060 2.647069 3.846191 1.785974 1.778542 0.000000 6.084625 4.862894 4.524818 6.547697 5.092995 6.945799 7.697901 7.005654 3.184474 5.557232 5.626353 2.754335 2.210256 4.221716 5.221405 2.765160 3.512551 1.106554 5.220256 6.639341 2.455153 4.783953 4.449437 3.821743 3.012424 2.615061 3.845453 4.390335 3.753784 0.000000 6.081538 5.492729 5.971311 7.824973 6.296777 7.623617 8.506955 7.361396 3.841078 6.404425 6.376919 3.480220 2.189883 4.780755 6.074281 2.779652 2.765706 1.104713 6.443437 7.319982 3.697837 4.983940 4.979610 3.767999 2.494946 3.212129 3.166112 3.768022 2.498268 1.788077 0.000000 4.893028 4.010329 4.991080 6.959252 5.888796 7.196109 7.612756 6.677058 2.444573 5.186620 4.681825 2.766348 2.206198 4.214537 5.219583 3.504831 2.805751 1.102473 5.651188 6.595379 3.038032 4.423430 4.780318 4.388638 3.743758 3.835101 2.642749 3.849290 3.094416 1.787590 1.791492 0.000000 C9H12ClF6O3P 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 0 336.5116801999999 AuxInfo=1/0/N:16,17,18,14,12,13,15,19,20,3,4,5,6,7,8,11,9,10,2;1/E:(1,2,3)(8,9)(10,11,12,13,14,15);/CRV:16.1;/rA:32Cl0PFFFFFFOOO1CCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s2;s9;s12;s12;s10s14;s13;s13;s13;s3s4s5s15;s6s7s8s15;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3339957 0.2536787 0.2123330 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= 11628 NPrTT= 58424 LenC2= 10213 LenP2D= 31926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.80D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1974.09451863959 -1973.33115653547 0.763362104117 -1974.31474858049 -0.983592045019 -1974.69699791162 -0.382249331135 -1974.76776131872 -0.070763407100 -1974.78755937081 -0.019798052085 -1974.79030242482 -0.002743054008 -1974.79147021086 -0.001167786042 -1974.79159646082 -0.000126249961 -1974.79161779106 -0.000021330237 -1974.79162741639 -0.000009625336 -1974.79141393461 0.000213481786 -1974.79141318308 0.000000751529 -1974.79141390699 -0.000000723914 -1974.79141519910 -0.000001292112 -1974.79141533232 -0.000000133221 -1974.79141533547 -0.000000003145 -1974.79141533586 -0.000000000389 -1974.79141533602 -0.000000000166 -1974.79141533597 0.000000000055 -1974.79141534 20 1.967290344031e+03 -9.256656107470e+03 3.021610494929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652620 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= 800000000 NMat= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.35D-14 1.01D-09 XBig12= 2.51D+02 5.88D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.35D-14 1.01D-09 XBig12= 1.82D+02 2.89D+00. 96 vectors produced by pass 2 Test12= 1.35D-14 1.01D-09 XBig12= 9.06D-01 1.64D-01. 96 vectors produced by pass 3 Test12= 1.35D-14 1.01D-09 XBig12= 7.30D-04 2.62D-03. 73 vectors produced by pass 4 Test12= 1.35D-14 1.01D-09 XBig12= 2.09D-07 2.99D-05. 14 vectors produced by pass 5 Test12= 1.35D-14 1.01D-09 XBig12= 1.53D-11 5.55D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.01D-09 XBig12= 4.06D-15 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.712 -2.358 150.772 -3.632 2.621 134.324 227.871 1.181 267.175 -10.279 3.947 292.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3782.300S 2018-04-21T15:05:47.000+02:00 -100.72988 -76.56355 -24.34784 -24.34768 -24.34579 -24.34357 -24.34289 -24.34148 -18.86130 -18.84700 -18.80775 -10.19957 -10.19654 -10.08173 -10.01712 -9.97586 -9.95465 -9.91649 -9.90648 -9.90290 -9.20796 -7.03342 -7.02047 -7.02027 -6.53253 -4.74937 -4.74848 -4.74828 -1.23882 -1.23173 -1.16016 -1.15823 -1.15440 -1.15308 -1.03733 -0.99072 -0.94428 -0.82137 -0.78130 -0.77426 -0.72422 -0.69036 -0.66159 -0.64705 -0.63776 -0.63510 -0.58960 -0.57869 -0.56455 -0.55541 -0.55275 -0.54465 -0.53055 -0.50986 -0.49946 -0.48053 -0.45880 -0.44132 -0.43806 -0.42994 -0.42836 -0.42593 -0.42142 -0.41651 -0.41017 -0.40984 -0.40177 -0.39924 -0.39696 -0.39091 -0.38936 -0.38587 -0.38108 -0.37989 -0.37284 -0.36421 -0.35466 -0.34848 -0.34284 -0.33534 -0.32412 -0.31759 -0.31191 -0.30935 -0.30695 -0.30389 -0.29186 -0.28330 -0.16130 -0.07618 -0.04887 -0.03497 -0.01306 -0.00144 0.00471 0.00868 0.01735 0.02432 0.04462 0.05036 0.07214 0.07386 0.08934 0.09277 0.10344 0.10484 0.11409 0.11708 0.12736 0.13811 0.14405 0.15250 0.15633 0.16331 0.17173 0.18080 0.18724 0.19411 0.20848 0.22124 0.22575 0.23171 0.25283 0.25919 0.26753 0.27445 0.27851 0.28929 0.30662 0.30768 0.32263 0.33411 0.34147 0.34464 0.36501 0.36591 0.37623 0.39112 0.39361 0.40126 0.41441 0.43268 0.44628 0.45428 0.46586 0.47565 0.49549 0.50770 0.52821 0.54373 0.57929 0.60336 0.62586 0.62766 0.64945 0.67544 0.68981 0.70259 0.71668 0.72424 0.73807 0.75495 0.76497 0.78039 0.78695 0.79891 0.80666 0.83125 0.86310 0.87531 0.88172 0.89877 0.91918 0.93127 0.93512 0.95185 0.95369 0.96251 0.96944 1.00565 1.00686 1.01869 1.02976 1.03081 1.04663 1.05230 1.07986 1.09265 1.10304 1.11129 1.11838 1.13193 1.15082 1.16365 1.17593 1.18267 1.19994 1.24502 1.25292 1.26180 1.29863 1.33701 1.46132 1.49912 1.60798 1.74216 1.82317 1.84315 1.89013 1.91008 2.10232 2.15838 4.55251 4.57949 4.67145 5.85943 5.87243 5.88464 6.14525 8.58356 22.21628 22.32595 22.44348 22.49917 22.58234 22.61601 22.61981 22.62930 22.65575 41.42273 41.43438 41.51282 52.88936 52.89470 52.92546 52.93254 52.99370 53.03028 166.49456 217.44737 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 Cl P F F F F F F O O O C C C C C C C C C H H H H H H H H H H H H -0.147431 1.157241 -0.139511 -0.113561 -0.146273 -0.147841 -0.109021 -0.136846 -0.507392 -0.470332 -0.493789 -0.006161 0.297326 -0.651521 0.092794 -0.733355 -0.737050 -0.714121 0.386554 0.377116 0.278769 0.324536 0.306030 0.215861 0.234136 0.223033 0.245224 0.210808 0.222539 0.209547 0.217264 0.255426 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 Cl P F F F F F F O O O C C C C C C C C C -0.147431 1.157241 -0.139511 -0.113561 -0.146273 -0.147841 -0.109021 -0.136846 -0.507392 -0.470332 -0.493789 0.272608 0.297326 -0.020955 0.092794 -0.060325 -0.058479 -0.031884 0.386554 0.377116 0.00000 1.35365564e+00 -1.88213001e+00 -1.03867642e+00 1.41711739e+02 -2.35778944e+00 1.50772240e+02 -3.63224155e+00 2.62108084e+00 1.34323754e+02 -17.8227 -9.8624 -0.0014 -0.0008 0.0018 7.5869 31.4315 42.8611 43.9981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3812 42.8438 43.9341 54.9484 62.1687 83.5494 113.6244 118.4429 136.0180 161.1183 177.1516 189.5362 212.8066 220.6524 227.1820 236.1359 248.0765 259.2227 267.2093 270.6239 285.4211 299.0064 304.0510 316.0101 329.4689 354.6388 375.6541 403.6581 422.7153 439.4773 458.8163 460.7362 487.6500 493.3109 509.8369 545.0610 611.4698 632.7049 660.6825 687.2249 718.4418 761.2634 819.5760 853.9545 897.8761 926.1237 930.3582 942.2288 947.4777 989.6793 1002.6215 1020.9757 1027.7866 1042.5181 1058.1665 1069.2156 1091.7254 1097.1860 1116.5082 1155.0721 1181.7704 1202.9750 1220.8489 1252.3101 1268.1977 1295.6919 1321.0364 1373.1218 1379.7937 1383.5880 1409.0069 1446.1523 1457.5384 1464.2496 1468.7518 1482.1434 1486.6018 1497.9799 2974.9581 2982.0019 2985.8985 3031.6260 3040.9069 3067.8597 3073.4572 3075.7818 3081.4582 3094.4781 3103.1023 3106.2835 6.6370 9.5954 5.0261 11.9952 5.8931 9.3340 7.5336 7.6621 11.1693 4.7726 1.2224 7.2731 2.9627 2.0870 1.8396 5.6683 2.0091 3.1183 10.6281 7.9350 6.6897 4.8247 6.8818 4.4406 3.8161 4.3026 2.6576 6.5482 10.5896 4.1414 5.8863 13.5008 7.9803 5.1757 13.5987 3.1619 9.2331 10.0229 7.4366 6.7721 9.4942 3.8763 4.8349 4.5396 3.9895 1.8436 1.8495 1.9697 1.2693 11.2819 1.9383 1.6640 3.8369 2.9490 7.0684 8.2355 8.0345 9.0790 4.2902 4.1341 4.6964 2.3283 3.0015 2.3345 1.8489 1.2733 1.4609 1.3203 1.1910 1.2301 1.2066 1.0783 1.0489 1.0468 1.0482 1.0575 1.0517 1.0646 1.0360 1.0365 1.0373 1.0752 1.0707 1.1000 1.0988 1.0986 1.0977 1.0999 1.0992 1.1016 0.0039 0.0104 0.0057 0.0213 0.0134 0.0384 0.0573 0.0633 0.1217 0.0730 0.0226 0.1539 0.0791 0.0599 0.0559 0.1862 0.0728 0.1235 0.4471 0.3424 0.3211 0.2541 0.3748 0.2613 0.2441 0.3188 0.2210 0.6286 1.1149 0.4713 0.7301 1.6885 1.1181 0.7421 2.0826 0.5535 2.0340 2.3640 1.9125 1.8844 2.8873 1.3235 1.9134 1.9505 1.8949 0.9317 0.9432 1.0303 0.6713 6.5106 1.1480 1.0220 2.3880 1.8884 4.6632 5.5471 5.6421 6.4394 3.1510 3.2498 3.8644 1.9852 2.6358 2.1571 1.7520 1.2595 1.5021 1.4667 1.3359 1.3874 1.4114 1.3286 1.3128 1.3224 1.3323 1.3687 1.3694 1.4075 5.4023 5.4303 5.4486 5.8225 5.8335 6.0995 6.1156 6.1233 6.1412 6.2054 6.2363 6.2629 0.2079 0.0428 0.1072 0.2958 0.0855 0.0237 0.1076 0.4674 1.4187 2.2417 0.8373 8.2569 3.1033 0.1588 0.5247 1.7411 1.5198 0.8338 3.8126 2.1785 7.4387 1.0165 0.5276 2.7492 0.9961 6.6635 3.9085 0.4404 97.5964 19.5814 11.4142 3.0879 7.3733 4.3574 28.6457 15.6369 24.3172 19.7564 31.5677 26.3649 70.6832 6.1755 127.6391 57.9891 82.4796 3.8451 12.5018 55.6938 7.0933 31.3767 27.6843 24.8174 33.8708 303.4404 201.5502 61.3580 199.9566 68.0293 21.7149 115.7970 264.9778 42.4385 8.6387 5.9321 5.5913 7.1012 7.0794 8.1946 25.3089 26.4248 16.4093 21.4273 1.1327 0.8735 0.7953 10.3129 13.6427 34.7522 21.2263 32.2464 7.9286 2.7965 1.7656 10.2416 33.5791 13.0526 62.1541 12.5720 26.2689 0.0662 17 15 9 9 9 9 9 9 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.16 -0.01 0.07 -0.01 -0.03 0.02 0.02 0.17 0.02 0.01 0.05 0.02 0.06 0.04 0.12 -0.06 -0.11 0.08 -0.03 -0.03 -0.05 -0.06 -0.16 -0.10 -0.08 -0.08 0.09 -0.03 0.06 -0.13 -0.06 -0.06 0.04 -0.03 -0.03 -0.03 -0.01 0.04 -0.06 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.01 0.11 -0.24 0.03 0.18 0.07 -0.05 -0.09 -0.03 0.02 0.07 0.03 -0.04 -0.07 -0.03 -0.02 -0.11 -0.09 -0.02 0.01 -0.03 -0.04 0.01 -0.04 0.05 0.22 -0.28 0.02 0.14 -0.24 -0.03 0.02 -0.34 0.07 0.13 0.20 0.04 0.31 0.06 0.02 0.19 0.03 -0.06 -0.21 -0.13 -0.02 0.00 -0.05 -0.09 -0.14 0.12 -0.01 0.14 0.08 0.01 0.01 0.02 -0.08 0.15 0.02 -0.01 -0.22 -0.20 0.32 -0.01 0.02 -0.18 0.00 0.16 0.06 0.17 0.02 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