Gaussian 09 GINC-KIMIK2063 CBGUSER 000149279 EM64L-G09RevD.01 30-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 160.12779999999998 0 1 AuxInfo=1/0/N:9,13,7,12,5,3,2,4,6,11,8,10,1/CRV:4.3,10.3,12.3,13.1/rA:35O1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15885.inp" -scrdir="/scratch/" chk=000149279.chk nprocshared=4 mem=3GB #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 000149279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 13 10 3 4 14 15 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 28 29 30 11 12 31 13 32 33 34 35 1.2283 1.5319 1.5321 1.0974 1.0977 1.53 1.097 1.0971 1.5322 1.0968 1.097 1.5293 1.0965 1.0967 1.5296 1.097 1.0971 1.5204 1.0963 1.0962 1.5201 1.0961 1.0963 1.0947 1.0944 1.0947 1.491 1.3391 1.0846 1.4936 1.0866 1.0946 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 28 28 29 1 1 8 10 10 12 11 11 13 12 12 12 33 33 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 8 11 11 12 31 31 13 32 32 33 34 35 34 35 35 115.8455 108.6969 108.4471 108.7167 108.4246 106.3002 113.5124 109.0724 108.6303 109.426 109.2401 106.735 113.3924 108.9738 108.9423 109.3946 109.13 106.796 111.2313 109.57 109.4284 109.8826 109.48 107.1578 112.2371 109.4421 109.4021 109.5326 109.5006 106.5638 111.473 109.915 109.8373 109.035 109.2545 107.2247 113.2802 109.5226 109.3561 107.9099 108.1131 108.5449 111.0116 110.2634 110.9819 108.0856 108.3057 108.0869 122.6451 121.6699 115.6625 120.8098 117.5937 121.5961 123.3509 120.6499 115.9992 112.3007 109.8959 109.8982 108.1505 108.1627 108.3278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 26 26 27 27 1 1 8 8 10 10 31 31 11 11 11 32 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 28 29 30 28 29 30 28 29 30 1 11 1 11 1 11 12 31 12 31 13 32 13 32 33 34 35 33 34 35 177.7715 -59.9393 56.0419 -59.5211 62.7681 178.7493 55.6451 177.9343 -66.0845 -177.5259 60.3789 -55.7926 59.7771 -62.3181 -178.4896 -55.3876 -177.4827 66.3457 -176.3419 61.967 -55.2514 61.5651 -60.126 -177.3444 -54.9529 -176.644 66.1376 179.8243 -58.348 58.0653 -58.315 63.5127 179.926 58.196 -179.9763 -63.563 178.4975 57.4816 -60.2625 -59.9936 178.9904 61.2464 57.4372 -63.5788 178.6772 -179.6132 -59.0991 59.7315 58.6108 179.1249 -62.0445 -57.9104 62.6037 -178.5657 -60.3461 179.899 60.1616 61.1822 -58.5727 -178.3101 178.0751 58.3201 -61.4173 1.1188 -177.1808 -120.3059 61.3946 122.4756 -55.824 1.8467 -178.3642 -179.8357 -0.0465 179.9278 -0.0808 0.1472 -179.8615 -0.006 -120.4374 120.4424 -179.9977 59.5709 -59.5493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 190 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 6125 LenP2D= 19669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.50D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00340 0.00344 0.00354 0.00371 0.00384 0.00393 0.00498 0.00847 0.00882 0.01660 0.01922 0.02803 0.03220 0.03442 0.03459 0.03465 0.03477 0.03494 0.03548 0.03928 0.04721 0.04801 0.04804 0.04816 0.04837 0.04888 0.05082 0.05538 0.05627 0.07086 0.07338 0.08362 0.08403 0.08456 0.08462 0.08472 0.08494 0.09676 0.12187 0.12253 0.12270 0.12296 0.12306 0.12312 0.13240 0.15052 0.16000 0.16001 0.16005 0.16006 0.16013 0.16076 0.16702 0.21354 0.21889 0.21904 0.21914 0.21934 0.21975 0.22117 0.22288 0.23525 0.24821 0.25274 0.29038 0.29258 0.29275 0.29405 0.29519 0.29915 0.30515 0.31148 0.33250 0.33384 0.33807 0.33879 0.33966 0.33984 0.34007 0.34014 0.34025 0.34036 0.34042 0.34054 0.34084 0.34099 0.34170 0.34211 0.34272 0.34277 0.34306 0.34322 0.34433 0.34998 0.35348 0.35753 0.59575 0.82592 RFO step: Lambda=-1.79735775D-08. 1 2 3 0.00110171 0.00000117 0.00000000 0.00000047 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.39604 2.92029 2.92034 2.09761 2.09760 2.92042 2.09839 2.09847 2.91861 2.09897 2.09902 2.92148 2.09808 2.09806 2.90650 2.09194 2.09208 2.91810 2.09636 2.09629 2.89374 2.10089 2.10114 2.09098 2.08947 2.09098 2.82363 2.57737 2.07721 2.84278 2.08091 2.08511 2.09361 2.09367 1.97895 1.90770 1.90753 1.90624 1.90618 1.85301 1.97800 1.90740 1.90744 1.90653 1.90655 1.85381 1.97136 1.90493 1.90491 1.91221 1.91285 1.85385 1.97855 1.90806 1.90796 1.90603 1.90571 1.85335 1.96732 1.91999 1.91971 1.90494 1.90485 1.84279 1.97172 1.90467 1.90488 1.91237 1.91226 1.85423 1.99573 1.93120 1.93043 1.88399 1.88240 1.83200 1.93627 1.94776 1.93639 1.88159 1.87744 1.88159 2.12718 2.13258 2.02342 2.13023 2.04762 2.10534 2.19415 2.03672 2.05231 1.95895 1.93146 1.93147 1.89269 1.89254 1.85303 3.13974 -1.01281 1.00903 -1.01231 1.11833 3.14017 1.00879 3.13943 -1.12191 3.13865 1.00701 -1.01211 1.00670 -1.12494 3.13913 -1.01284 3.13871 1.11959 3.14141 1.01054 -1.01141 1.01028 -1.12058 3.14065 -1.01058 -3.14145 1.11979 3.13758 -1.01522 1.00751 -1.01806 1.11232 3.13505 1.00960 3.13999 -1.12047 -3.14132 1.00998 -1.00942 -1.00932 -3.14121 1.12257 1.01024 -1.12165 -3.14105 3.13425 -1.01727 1.00527 0.99540 3.12707 -1.13358 -1.01051 1.12116 -3.13948 -1.04037 -3.13901 1.04547 1.08719 -1.01144 -3.11015 3.11506 1.01643 -1.08228 -0.01112 3.13131 -2.16838 0.97405 2.14393 -0.99683 -0.00056 3.14084 3.14020 -0.00158 3.14132 -0.00018 -0.00008 -3.14158 -0.00297 -2.12004 2.11393 3.13852 1.02145 -1.02776 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00003 0.00004 0.00003 0.00002 0.00005 0.00003 0.00002 0.00004 0.00003 0.00002 0.00009 0.00000 0.00003 0.00003 0.00002 0.00003 0.00010 -0.00006 0.00005 0.00003 0.00003 0.00003 0.00012 -0.00003 0.00003 0.00009 0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00006 0.00005 -0.00001 -0.00006 0.00004 0.00005 -0.00005 0.00003 0.00000 -0.00005 0.00002 0.00006 -0.00004 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00005 -0.00006 0.00001 0.00007 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00008 0.00016 -0.00011 0.00014 -0.00020 0.00011 0.00001 -0.00006 0.00001 0.00002 0.00001 0.00001 0.00010 0.00003 -0.00012 -0.00002 -0.00001 0.00003 0.00000 0.00008 -0.00007 -0.00004 -0.00002 -0.00009 0.00006 0.00003 0.00006 0.00044 0.00036 0.00041 0.00037 0.00030 0.00035 0.00037 0.00029 0.00034 0.00038 0.00045 0.00040 0.00041 0.00048 0.00043 0.00043 0.00050 0.00045 0.00042 0.00047 0.00045 0.00045 0.00050 0.00048 0.00046 0.00051 0.00048 0.00052 0.00046 0.00055 0.00048 0.00043 0.00052 0.00047 0.00041 0.00050 0.00010 0.00010 0.00008 0.00006 0.00005 0.00004 0.00007 0.00006 0.00005 -0.00084 -0.00059 -0.00043 -0.00084 -0.00060 -0.00043 -0.00091 -0.00066 -0.00049 -0.00004 -0.00003 -0.00001 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 0.00001 -0.00165 -0.00156 -0.00190 -0.00182 -0.00200 -0.00192 0.00030 0.00027 0.00022 0.00018 0.00005 -0.00002 0.00008 0.00002 -0.00016 -0.00019 -0.00020 -0.00009 -0.00013 -0.00014 -0.00002 -0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 -0.00002 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00007 -0.00005 0.00001 -0.00002 -0.00001 0.00002 0.00006 -0.00004 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00006 -0.00001 -0.00001 0.00001 -0.00006 0.00000 -0.00002 0.00004 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00004 -0.00002 -0.00004 -0.00005 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00006 0.00007 0.00005 -0.00007 0.00002 -0.00001 -0.00003 -0.00004 0.00005 0.00004 -0.00001 0.00011 0.00016 0.00017 0.00020 0.00025 0.00025 0.00018 0.00024 0.00024 0.00013 0.00010 0.00010 0.00009 0.00006 0.00005 0.00007 0.00004 0.00004 0.00023 0.00018 0.00024 0.00022 0.00016 0.00022 0.00021 0.00015 0.00021 -0.00025 -0.00021 -0.00022 -0.00020 -0.00016 -0.00017 -0.00023 -0.00019 -0.00020 0.00004 0.00005 0.00005 0.00008 0.00009 0.00008 0.00005 0.00007 0.00006 -0.00015 -0.00013 -0.00014 -0.00018 -0.00016 -0.00018 -0.00015 -0.00013 -0.00015 -0.00009 -0.00010 -0.00012 -0.00007 -0.00009 -0.00010 -0.00011 -0.00013 -0.00014 -0.00051 -0.00045 -0.00057 -0.00050 -0.00048 -0.00041 0.00003 -0.00005 -0.00004 -0.00012 -0.00011 0.00000 -0.00003 0.00008 0.00001 -0.00002 0.00003 -0.00010 -0.00013 -0.00008 -0.00005 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00002 0.00001 0.00006 0.00002 0.00000 0.00001 0.00003 0.00003 0.00005 -0.00002 0.00002 -0.00003 0.00003 0.00003 0.00015 -0.00006 0.00004 0.00002 0.00001 0.00002 0.00006 -0.00005 0.00002 0.00005 0.00004 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00009 0.00003 0.00006 0.00001 -0.00001 0.00000 -0.00004 0.00006 0.00005 -0.00004 -0.00002 -0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00004 -0.00005 -0.00005 -0.00005 0.00007 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00020 -0.00008 0.00011 -0.00024 0.00006 -0.00002 -0.00006 -0.00002 0.00005 0.00001 0.00004 0.00010 0.00001 -0.00012 -0.00003 -0.00007 0.00010 0.00004 0.00001 -0.00005 -0.00005 -0.00004 -0.00013 0.00010 0.00008 0.00005 0.00055 0.00052 0.00058 0.00057 0.00055 0.00060 0.00055 0.00053 0.00058 0.00051 0.00055 0.00050 0.00050 0.00054 0.00049 0.00050 0.00054 0.00049 0.00065 0.00065 0.00069 0.00067 0.00066 0.00070 0.00067 0.00066 0.00070 0.00026 0.00025 0.00034 0.00028 0.00027 0.00035 0.00024 0.00023 0.00031 0.00014 0.00015 0.00013 0.00014 0.00015 0.00012 0.00012 0.00013 0.00011 -0.00098 -0.00072 -0.00057 -0.00103 -0.00076 -0.00061 -0.00106 -0.00080 -0.00064 -0.00013 -0.00014 -0.00013 -0.00012 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00216 -0.00201 -0.00247 -0.00232 -0.00248 -0.00233 0.00033 0.00022 0.00018 0.00007 -0.00006 -0.00002 0.00006 0.00010 -0.00014 -0.00021 -0.00017 -0.00019 -0.00026 -0.00021 2.39599 2.92028 2.92035 2.09763 2.09761 2.92046 2.09841 2.09847 2.91868 2.09899 2.09902 2.92149 2.09812 2.09809 2.90654 2.09193 2.09211 2.91807 2.09639 2.09632 2.89389 2.10083 2.10119 2.09100 2.08948 2.09100 2.82368 2.57733 2.07724 2.84283 2.08095 2.08512 2.09360 2.09368 1.97898 1.90769 1.90751 1.90625 1.90618 1.85301 1.97792 1.90743 1.90750 1.90654 1.90654 1.85382 1.97132 1.90499 1.90497 1.91217 1.91283 1.85384 1.97860 1.90804 1.90795 1.90602 1.90571 1.85333 1.96736 1.92004 1.91966 1.90488 1.90481 1.84286 1.97170 1.90469 1.90490 1.91236 1.91225 1.85423 1.99567 1.93140 1.93035 1.88410 1.88216 1.83206 1.93626 1.94770 1.93637 1.88164 1.87746 1.88163 2.12729 2.13260 2.02330 2.13021 2.04755 2.10543 2.19419 2.03673 2.05226 1.95891 1.93141 1.93134 1.89279 1.89262 1.85309 3.14028 -1.01229 1.00961 -1.01174 1.11887 3.14077 1.00934 3.13995 -1.12133 3.13916 1.00756 -1.01161 1.00720 -1.12440 3.13961 -1.01234 3.13925 1.12008 -3.14112 1.01119 -1.01072 1.01095 -1.11992 3.14135 -1.00992 -3.14079 1.12049 3.13784 -1.01497 1.00784 -1.01778 1.11259 3.13541 1.00984 3.14021 -1.12016 -3.14118 1.01013 -1.00929 -1.00919 -3.14106 1.12270 1.01036 -1.12151 -3.14094 3.13327 -1.01799 1.00471 0.99438 3.12631 -1.13419 -1.01156 1.12037 -3.14012 -1.04050 -3.13914 1.04534 1.08707 -1.01157 -3.11028 3.11493 1.01628 -1.08242 -0.01328 3.12929 -2.17084 0.97173 2.14145 -0.99916 -0.00023 3.14106 3.14037 -0.00152 3.14126 -0.00019 -0.00002 -3.14148 -0.00311 -2.12026 2.11375 3.13834 1.02119 -1.02798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.005914 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.647897e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 13 10 3 4 14 15 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 28 29 30 11 12 31 13 32 33 34 35 1.2679 1.5454 1.5454 1.11 1.11 1.5454 1.1104 1.1105 1.5445 1.1107 1.1108 1.546 1.1103 1.1102 1.5381 1.107 1.1071 1.5442 1.1093 1.1093 1.5313 1.1117 1.1119 1.1065 1.1057 1.1065 1.4942 1.3639 1.0992 1.5043 1.1012 1.1034 1.1079 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 28 28 29 1 1 8 10 10 12 11 11 13 12 12 12 33 33 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 8 11 11 12 31 31 13 32 32 33 34 35 34 35 35 113.3857 109.303 109.2935 109.2194 109.2163 106.1696 113.3313 109.2858 109.288 109.2359 109.2374 106.2158 112.9508 109.1446 109.1434 109.5616 109.598 106.2179 113.3626 109.3241 109.3182 109.2075 109.189 106.1889 112.7191 110.0073 109.9912 109.1448 109.1401 105.5843 112.971 109.1297 109.1414 109.5707 109.5645 106.2393 114.3468 110.6498 110.6055 107.9447 107.8534 104.9659 110.9403 111.5985 110.9472 107.8073 107.5696 107.8069 121.8787 122.188 115.9333 122.0533 117.3198 120.6269 125.7156 116.6957 117.5887 112.2398 110.6645 110.665 108.443 108.4348 106.1709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 26 26 27 27 1 1 8 8 10 10 31 31 11 11 11 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 28 29 30 28 29 30 28 29 30 1 11 1 11 1 11 12 31 12 31 13 32 13 32 33 34 35 33 34 179.8936 -58.0298 57.8133 -58.0012 64.0754 179.9185 57.7993 179.8759 -64.281 179.8311 57.6976 -57.9895 57.6794 -64.4542 179.8588 -58.0316 179.8348 64.1478 -180.0107 57.8999 -57.9493 57.8849 -64.2045 179.9462 -57.9022 -179.9917 64.1591 179.7702 -58.1679 57.726 -58.3305 63.7314 179.6253 57.8461 179.9079 -64.1981 -179.9842 57.8676 -57.8356 -57.8299 -179.9781 64.3188 57.8825 -64.2657 -179.9689 179.5793 -58.2851 57.5979 57.0323 179.1679 -64.9491 -57.8977 64.2379 -179.8791 -59.6089 -179.8519 59.9009 62.2916 -57.9513 -178.1986 178.48 58.237 -62.0102 -0.637 179.4106 -124.2388 55.8089 122.8382 -57.1141 -0.0322 179.9571 179.92 -0.0907 179.9843 -0.0101 -0.0046 -179.999 -0.1702 -121.4696 121.1191 179.8242 58.5247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:9,13,7,12,5,3,2,4,6,11,8,10,1/CRV:4.3,10.3,12.3,13.1/rA:35O1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.248976 0.000000 6.721957 1.531879 0.000000 4.332781 1.532061 2.596177 0.000000 7.746008 2.560794 1.530005 3.953790 0.000000 2.811933 2.560993 3.954476 1.532166 5.119433 0.000000 9.148170 3.906979 2.524730 5.118849 1.529281 6.437600 0.000000 2.415373 3.918948 5.137554 2.541864 6.453024 1.529608 7.658214 0.000000 10.235811 5.079264 3.878028 6.433043 2.520428 7.635387 1.520392 8.952442 0.000000 1.228299 5.107947 6.463637 3.907338 7.666066 2.547262 8.966559 1.520149 10.180145 0.000000 2.378021 6.426414 7.685942 5.090311 8.978684 3.902277 10.206329 2.548961 11.486072 1.491031 0.000000 2.823974 7.566238 8.894561 6.311476 10.125531 5.007158 11.407489 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3.540522 8.666807 2.205468 9.928588 1.105699 11.238634 12.492476 13.722573 15.044741 6.267768 6.265682 4.940327 4.939678 7.464854 7.465494 3.819956 3.818703 8.794526 8.791812 2.530695 2.532377 10.028897 10.024833 1.787516 0.000000 10.400680 5.317155 4.284033 6.724455 2.843595 7.853503 2.197856 9.225076 1.106499 10.414916 11.750881 12.909331 14.291378 5.201234 5.496012 4.472503 4.814773 6.844883 7.073184 2.616469 3.165831 7.784921 7.980726 3.108386 2.547239 9.505955 9.337075 1.785454 1.787513 0.000000 3.369272 6.616326 7.699265 5.153398 9.119208 4.220986 10.264103 2.698255 11.652384 2.224527 1.099213 2.143824 2.815564 6.899295 6.891530 7.692668 7.683516 5.143664 5.131591 9.328886 9.321506 4.646575 4.638613 10.249679 10.256305 2.629767 2.646532 11.846269 12.469549 11.853834 0.000000 2.538053 7.712564 9.119147 6.601253 10.282035 5.160456 11.665546 4.175854 12.850201 2.666594 2.102903 1.101169 2.238291 7.711936 7.718799 9.309826 9.314238 6.864115 6.868494 10.283577 10.287920 5.153910 5.162055 11.815866 11.812232 4.565477 4.565255 12.893441 13.811891 12.892789 3.094049 0.000000 4.944106 9.086412 10.216897 7.656994 11.617990 6.603654 12.786470 5.138563 14.163289 4.209297 2.719502 2.176459 1.103394 9.303474 9.295972 10.205570 10.196588 7.642469 7.631444 11.790933 11.783351 6.892689 6.885569 12.767624 12.774556 5.074084 5.088302 14.334592 14.991787 14.342690 2.525754 3.146959 0.000000 4.888617 9.634083 10.903005 8.332006 12.203238 7.081985 13.478644 5.787776 14.771512 4.548368 3.277727 2.160264 1.107891 9.820367 9.658098 11.046862 10.900978 8.520416 8.330069 12.353025 12.223056 7.326652 7.110082 13.474311 13.592300 5.759396 6.031468 14.824819 15.665895 14.935063 3.591263 2.599223 1.793980 0.000000 4.889214 9.636007 10.901285 8.329773 12.205131 7.083633 13.477559 5.785113 14.773333 4.547325 3.275925 2.160295 1.107922 9.663947 9.824369 10.898985 11.039804 8.328270 8.511537 12.229554 12.355439 7.115140 7.331143 13.587091 13.472813 6.019120 5.761005 14.934772 15.666124 14.832527 3.588062 2.601348 1.793913 1.771614 0.000000 4.7275717 0.1428988 0.1398017 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= 161 161 161 161 161 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 6090 LenP2D= 19528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.58D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -544.527635543540 -544.671681311451 -0.144045767911 -544.830400568774 -0.158719257323 -542.345038552246 2.485362016529 -544.613335142845 -2.268296590599 -544.911478835618 -0.298143692773 -544.923802824983 -0.012323989365 -544.926092596774 -0.002289771791 -544.926350134872 -0.000257538098 -544.926351697690 -0.000001562819 -544.926619560758 -0.000267863068 -544.926619633882 -0.000000073124 -544.926619612480 0.000000021402 -544.926619650675 -0.000000038195 -544.926619653205 -0.000000002529 -544.926619653259 -0.000000000055 -544.926619653246 0.000000000013 -544.926619653 17 5.427043650696e+02 -2.722332063098e+03 9.068742227921e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.66574620e-01 -1.08248165e+00 -2.64114635e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002639074 0.054303593 -0.000979439 -0.000806211 0.003485281 0.000162922 -0.007544930 0.001178965 0.000077478 0.002681749 -0.000313280 0.000027818 -0.003869360 -0.008827704 -0.000899037 0.002626932 -0.001742703 -0.000214303 0.000233535 0.005740865 0.000809877 0.004799647 0.010763737 -0.000076503 0.006474588 -0.001805300 -0.000122572 -0.003486998 -0.046276539 0.003457326 0.021254620 0.001730802 -0.001343071 -0.021740100 -0.002927599 -0.000072203 0.001376669 -0.001674550 0.000108119 -0.000280883 0.005686001 0.006404402 -0.000065022 0.006190191 -0.005750788 0.000956936 -0.006096064 0.005839433 0.000890342 -0.005533131 -0.006478825 -0.000359430 -0.006581482 0.006184000 0.000200883 -0.006084407 -0.006622214 0.000910907 0.005036346 0.006282180 -0.000055457 0.005916135 -0.005598963 -0.001061715 0.004833942 0.004288277 -0.000744697 0.004961494 -0.003887979 -0.002088573 -0.005163650 -0.005772834 -0.000862798 -0.006063737 0.005284129 -0.000911911 -0.008763097 -0.004789850 -0.001769465 -0.008635758 0.003954503 0.000446337 0.005236797 -0.005098997 0.008080005 -0.001933721 -0.000668651 0.001350017 0.004611732 0.005555205 -0.000367041 -0.009153213 0.000054179 0.004711305 0.008685281 -0.000097000 0.000913456 -0.005680207 0.000106126 -0.007219845 0.002368776 -0.005052435 -0.007312567 0.002526204 0.004929689 0.054303593 0.008737333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -544.934663242723 -544.934688530308 -0.000025287585 -544.934688621155 -0.000000090846 -544.934688638123 -0.000000016969 -544.934688649226 -0.000000011103 -544.934688650121 -0.000000000895 -544.934688650185 -0.000000000064 -544.934688650190 -0.000000000005 -544.934688650 8 5.419267851887e+02 -2.704728902648e+03 8.985552049054e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.742558 -9.979179 -9.925412 -9.907113 -9.905085 -9.899908 -9.884782 -9.883945 -9.883852 -9.881772 -9.881688 -9.881043 -9.875731 -0.936021 -0.733025 -0.726342 -0.709373 -0.680629 -0.652285 -0.628373 -0.585547 -0.543560 -0.513921 -0.508278 -0.503306 -0.469185 -0.425915 -0.422220 -0.410769 -0.397763 -0.385797 -0.378016 -0.373411 -0.366822 -0.353940 -0.352272 -0.348085 -0.332225 -0.321858 -0.316439 -0.310839 -0.302170 -0.301855 -0.283895 -0.282378 -0.273658 -0.271023 -0.267644 -0.257431 -0.233961 -0.192908 -0.087720 0.018514 0.084720 0.087935 0.090641 0.095732 0.101134 0.114108 0.117655 0.124950 0.137642 0.144484 0.148189 0.152946 0.154819 0.157318 0.161272 0.167791 0.168561 0.175802 0.182110 0.185785 0.193551 0.199309 0.199611 0.206942 0.207909 0.217679 0.226545 0.239773 0.240524 0.245083 0.247254 0.247688 0.260518 0.266251 0.272608 0.282500 0.287276 0.290029 0.302778 0.308839 0.312090 0.318736 0.324974 0.327980 0.334302 0.347897 0.353400 0.371953 0.376857 0.385728 0.387383 0.412064 0.415792 0.427541 0.437483 0.449572 0.464170 0.468484 0.489247 0.501957 0.508559 0.519747 0.523706 0.547650 0.552094 0.552958 0.581226 0.591878 0.649768 0.718350 0.772716 0.785707 0.820885 0.845188 0.855345 0.874131 0.901857 0.920335 0.927877 0.934880 0.959154 0.975430 0.983472 0.984043 1.015415 1.018507 1.038459 1.039176 1.053524 1.067771 1.087864 1.096776 1.111611 1.118356 1.156056 1.168320 1.168918 1.183085 1.198949 1.220180 1.253397 1.261796 1.288552 1.328651 1.363195 1.455543 1.551876 1.658349 22.373463 22.504803 22.517181 22.563701 22.596563 22.612616 22.634221 22.661614 22.682799 22.694282 22.696863 22.714814 41.547102 29.117360 15.956824 15.956548 15.954324 15.956430 15.955712 15.958203 15.958937 15.957769 15.958861 15.957441 15.958229 15.957730 2.620454 1.540199 1.347405 1.362277 1.406599 1.450521 1.431587 1.454393 1.468886 1.434914 1.146877 1.279497 1.363037 0.825016 1.306757 0.866618 1.343645 0.936637 0.938134 1.100963 1.150006 1.585895 1.043725 1.289096 1.267089 1.256436 1.342477 1.422404 1.292492 1.272583 1.209586 1.116869 1.174431 1.051334 1.005143 1.538896 1.405437 2.310709 1.701572 1.686922 0.986438 1.021818 1.027245 0.944811 1.072457 1.121452 1.095848 1.020441 1.107643 1.229478 1.171143 1.056553 0.862556 0.928487 1.270921 1.293240 0.901328 1.484670 0.832340 1.246950 1.264530 1.348431 1.078575 1.168892 1.269966 1.235573 1.265944 1.569538 1.298290 1.502152 1.495059 1.429066 1.434867 1.365974 1.423753 1.256979 1.343847 1.241416 1.691738 1.085710 1.036036 1.537003 1.310697 1.785037 1.427545 1.360107 1.665056 1.611133 1.782719 1.429073 1.527642 2.294256 2.596305 1.373096 2.053209 2.368294 1.373558 2.181651 2.328847 2.855955 1.246373 2.736458 3.158702 2.371402 1.194463 1.688163 2.644760 2.554456 1.755211 2.235090 2.495413 2.636559 2.081392 3.100262 2.800599 3.040249 2.963824 2.851576 3.091083 2.972637 3.062376 3.148995 2.448648 2.976260 3.082543 3.034543 2.611132 2.706381 2.484538 2.596908 2.574434 2.616695 2.565046 2.694156 2.540745 2.541602 2.547906 2.556352 2.569961 2.575632 2.852531 2.630212 2.734714 2.693931 2.747296 2.781083 2.834611 5.156892 57.409587 57.414381 57.411681 57.415321 57.408833 57.393487 57.400529 57.388134 57.379224 57.373420 57.374368 57.393062 105.845406 5.419267851887D+02 PT1228S 2017-07-30T20:59:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.202635 -0.386304 -0.384819 -0.380338 -0.362067 -0.385044 -0.367904 -0.539089 -0.703966 0.173539 -0.306676 -0.111866 -0.744255 0.197567 0.193432 0.196373 0.190549 0.191775 0.188886 0.196923 0.192542 0.218027 0.219245 0.200441 0.201288 0.235802 0.235302 0.212099 0.216704 0.212311 0.235451 0.268219 0.229028 0.234652 0.234811 0.00000 -9.89991 -9.88478 -9.88394 -9.88385 -9.88177 -9.88169 -9.88104 -9.87573 -0.93602 -0.73302 -0.72634 -0.70937 -0.68063 -0.65228 -0.62837 -0.58555 -0.54356 -0.51392 -0.50828 -0.50331 -0.46918 -0.42592 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11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13254 0.85916 0.97601 0.86757 1.34615 1.05649 0.96226 0.46057 0.21313 0.35800 1.17431 0.81421 0.72352 0.61949 0.85780 0.87796 0.91604 0.04695 0.14077 0.21041 1.17431 0.81422 0.72378 0.61791 0.86007 0.87740 0.91342 0.04727 0.14462 0.19868 1.17431 0.81421 0.72269 0.62153 0.86122 0.87796 0.91228 0.04932 0.14406 0.19150 1.17432 0.81423 0.72487 0.61199 0.85820 0.87692 0.91417 0.03949 0.13870 0.20038 1.17428 0.81424 0.72303 0.61925 0.84619 0.88591 0.93044 0.04285 0.11227 0.23060 1.17431 0.81428 0.72448 0.60699 0.85303 0.87933 0.91604 0.04818 0.14230 0.19779 1.17427 0.81413 0.72486 0.65300 0.87325 0.89532 0.90987 0.08478 0.17311 0.22924 1.17427 0.81436 0.72499 0.68412 0.88375 0.89880 0.91585 0.16893 0.19769 0.23382 1.17466 0.81386 0.79227 0.35260 0.93616 0.85670 0.65582 0.05069 0.00591 0.17843 1.17442 0.81404 0.75670 0.49771 0.90906 0.91926 0.78244 0.01672 0.14420 0.27561 1.17453 0.81407 0.76554 0.50210 0.91744 0.95308 0.67684 -0.00535 0.09924 0.19746 1.17420 0.81435 0.72608 0.71593 0.88947 0.91914 0.92137 0.16159 0.20561 0.21548 0.51355 0.29235 0.51356 0.29250 0.51370 0.29827 0.51368 0.29841 0.51387 0.29951 0.51388 0.29958 0.51350 0.29812 0.51352 0.29817 0.51184 0.27091 0.51195 0.27200 0.51422 0.29149 0.51423 0.29139 0.50720 0.25987 0.50700 0.25978 0.51095 0.27912 0.51145 0.27400 0.51095 0.27907 0.51437 0.26023 0.50979 0.23333 0.51031 0.26073 0.50438 0.26095 0.50434 0.26095 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.231899 -0.381465 -0.371676 -0.369080 -0.353259 -0.379053 -0.356719 -0.531818 -0.696587 0.182883 -0.290164 -0.094953 -0.743229 0.194105 0.193943 0.188036 0.187910 0.186622 0.186545 0.188376 0.188309 0.217246 0.216049 0.194289 0.194374 0.232928 0.233221 0.209927 0.214545 0.209980 0.225398 0.256880 0.228956 0.234667 0.234712 0.00000 -5.08015857e-01 -1.14633240e+00 -5.17153321e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2912 -2.9137 -0.1314 3.1897 -66.7715 -86.5783 -82.1006 8.4681 0.3564 -0.2417 11.7120 -8.0949 -3.6171 8.4681 0.3564 -0.2417 -209.4386 -3.5887 -1.4256 -9.0718 -24.1101 -1.0293 -8.9505 3.4975 -1.1974 0.2900 -8993.5793 -366.0563 -144.7356 -18.3429 13.7154 -4.6514 -5.1762 15.4309 -3.6269 -1738.8887 -1683.9742 -77.4952 -2.1613 7.4399 -14.7815 0 -544.9346887 8.047E-9 1.393E-5 8.7075658,-6.0183236,-2.6892422,6.2958422,0.2649948,-0.1796807 C01[X(C12H22O1)] -0.5080159 -1.1463324 -0.0517153 @ -0.000008116 -0.000026513 -0.000008568 0.000006294 0.000007878 -0.000004767 -0.000018846 -0.000004165 -0.000001476 0.000022284 -0.000008276 0.000001954 0.000010852 -0.000006038 -0.000004139 -0.000003795 0.000020196 0.000001063 0.000006263 0.000017045 0.000003157 0.000037564 -0.000044408 -0.000015869 -0.000002511 -0.000002718 -0.000003133 -0.000014003 0.000073671 0.000000967 -0.000040052 0.000004748 0.000001055 0.000031918 -0.000022575 -0.000001683 -0.000028282 -0.000017148 -0.000006761 0.000003822 0.000010784 -0.000001620 -0.000001953 -0.000005790 -0.000008933 -0.000001975 0.000001109 0.000012548 0.000007538 -0.000009223 0.000006566 -0.000006148 0.000002065 0.000009594 -0.000003394 -0.000008292 0.000006213 0.000000033 0.000011361 0.000003372 -0.000003301 0.000002946 -0.000011473 -0.000002312 0.000004062 -0.000004944 -0.000003739 -0.000010955 -0.000014660 0.000002508 -0.000010228 -0.000000407 0.000002841 -0.000001907 0.000014645 -0.000010418 -0.000004476 0.000011890 -0.000006425 0.000006449 0.000012525 -0.000003835 -0.000001432 -0.000011828 -0.000002241 -0.000008669 0.000004249 -0.000004873 0.000011448 0.000000957 0.000012303 -0.000008836 0.000007718 -0.000001136 0.000014406 -0.000010457 0.000010698 -0.000003792 0.000008586 0.000005737 0.000002460 -0.000001526 0.000006702 0.000014813 0.000005188 160.12779999999998 AuxInfo=1/0/N:9,13,7,12,5,3,2,4,6,11,8,10,1/CRV:4.3,10.3,12.3,13.1/rA:35O1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000149279 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:9,13,7,12,5,3,2,4,6,11,8,10,1/CRV:4.3,10.3,12.3,13.1/rA:35O1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6501.inp" -scrdir="/scratch/" chk=000149279-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 000149279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.072280 0.016761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.328963e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.3122377897 174 400 174 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:9,13,7,12,5,3,2,4,6,11,8,10,1/CRV:4.3,10.3,12.3,13.1/rA:35O1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.297145 0.000000 6.771681 1.545354 0.000000 4.387797 1.545375 2.583042 0.000000 7.830708 2.582272 1.545418 3.965931 0.000000 2.853552 2.575839 3.961338 1.544462 5.158100 0.000000 9.262838 3.966262 2.583262 5.166304 1.545982 6.507175 0.000000 2.450165 3.948302 5.149325 2.566290 6.494854 1.538051 7.732582 0.000000 10.381446 5.158683 3.961545 6.507229 2.576419 7.734494 1.544189 9.056593 0.000000 1.267929 5.154867 6.498514 3.949773 7.737118 2.579226 9.066766 1.531301 10.313535 0.000000 2.420478 6.474369 7.714186 5.131177 9.041981 3.934545 10.297423 2.564912 11.610840 1.494199 0.000000 2.894637 7.651655 8.962140 6.388049 10.233160 5.077838 11.540363 3.841260 12.809253 2.501180 1.363888 0.000000 4.398357 9.021462 10.265035 7.682109 11.593081 6.466263 12.848234 5.116200 14.163280 3.924380 2.553169 1.504335 0.000000 5.249455 1.110005 2.180436 2.179369 2.812111 2.800455 4.254902 4.235294 5.277036 5.273352 6.651199 7.749138 9.157914 0.000000 5.262986 1.110003 2.180309 2.179327 2.810380 2.803175 4.253804 4.234680 5.275410 5.277677 6.649581 7.750404 9.155570 1.774953 0.000000 7.058394 2.180520 1.110421 2.813231 2.179930 4.251204 2.811319 5.270701 4.250294 6.675154 7.798849 9.078128 10.322363 2.535729 3.096035 0.000000 7.067586 2.180579 1.110460 2.811590 2.179979 4.251899 2.811494 5.268441 4.250588 6.677137 7.795665 9.077581 10.318427 3.096181 2.537037 1.776189 0.000000 4.820528 2.178936 2.808533 1.110729 4.251654 2.183538 5.281556 2.801961 6.685103 4.235358 5.258488 6.551134 7.759657 2.535129 3.094327 2.581333 3.130637 0.000000 4.831549 2.178939 2.810809 1.110753 4.252051 2.184025 5.283174 2.798737 6.685772 4.237690 5.253960 6.549806 7.754432 3.094368 2.532986 3.136963 2.581996 1.776693 0.000000 7.800300 2.811765 2.180952 4.255005 1.110258 5.275629 2.179935 6.675296 2.802305 7.818587 9.171641 10.308429 11.701874 2.584780 3.133468 2.536364 3.096180 4.446844 4.787778 0.000000 7.809005 2.812056 2.180868 4.254058 1.110248 5.276473 2.179687 6.673720 2.802423 7.820571 9.169176 10.308233 11.698655 3.136653 2.583218 3.096069 2.536005 4.786575 4.444147 1.775576 0.000000 2.761018 2.815203 4.258279 2.186497 5.286279 1.107008 6.695630 2.169757 7.822848 2.804491 4.213671 5.217545 6.648749 2.583692 3.135935 4.452296 4.793525 2.545837 3.102343 5.168462 5.465405 0.000000 2.780358 2.811543 4.257476 2.186348 5.282864 1.107084 6.694030 2.169753 7.819685 2.811063 4.212374 5.219517 6.646935 3.125903 2.582648 4.792188 4.455996 3.101905 2.549323 5.458029 5.165830 1.763406 0.000000 9.478485 4.251446 2.809234 5.281580 2.178250 6.685251 1.109348 7.809693 2.182387 9.192858 10.355884 11.627482 12.888220 4.786492 4.444573 3.132242 2.580559 5.457062 5.162550 3.093566 2.533124 7.045331 6.819266 0.000000 9.471517 4.251356 2.809154 5.282299 2.178374 6.684678 1.109311 7.811033 2.182279 9.191253 10.358080 11.627721 12.891158 4.444844 4.785427 2.580314 3.132205 5.161644 5.460866 2.533924 3.093462 6.817847 7.043263 1.774684 0.000000 3.166777 4.258569 5.290705 2.817331 6.697080 2.192625 7.835258 1.111745 9.209955 2.151716 2.777425 4.080390 5.198413 4.790772 4.448663 5.472592 5.173389 3.144353 2.591394 7.049501 6.820062 3.100031 2.547283 7.753940 7.956314 0.000000 3.158467 4.256682 5.284817 2.811339 6.694447 2.192161 7.829999 1.111877 9.206896 2.150614 2.785712 4.085495 5.207209 4.453143 4.788551 5.169699 5.459430 2.588382 3.129699 6.823378 7.045493 2.551518 3.099817 7.946237 7.749995 1.763715 0.000000 10.404186 5.314816 4.282557 6.721973 2.841210 7.851555 2.197767 9.221856 1.106498 10.413909 11.746760 12.906735 14.286517 5.495027 5.197158 4.813223 4.472503 7.070190 6.842566 3.161724 2.613941 7.983394 7.779764 2.549090 3.108285 9.334397 9.499817 0.000000 11.370869 6.099632 4.782352 7.363435 3.540521 8.666807 2.205468 9.928587 1.105699 11.238634 12.492476 13.722573 15.044741 6.267769 6.265682 4.940327 4.939678 7.464854 7.465494 3.819956 3.818703 8.794527 8.791813 2.530696 2.532378 10.028897 10.024834 1.787516 0.000000 10.400681 5.317155 4.284033 6.724455 2.843594 7.853503 2.197856 9.225076 1.106500 10.414916 11.750880 12.909331 14.291378 5.201234 5.496012 4.472503 4.814773 6.844883 7.073184 2.616469 3.165831 7.784922 7.980727 3.108387 2.547240 9.505955 9.337076 1.785454 1.787513 0.000000 3.369272 6.616326 7.699265 5.153398 9.119209 4.220986 10.264103 2.698256 11.652384 2.224528 1.099213 2.143824 2.815564 6.899295 6.891530 7.692668 7.683517 5.143664 5.131591 9.328886 9.321506 4.646575 4.638613 10.249679 10.256305 2.629767 2.646532 11.846268 12.469549 11.853835 0.000000 2.538053 7.712564 9.119147 6.601254 10.282036 5.160456 11.665546 4.175854 12.850201 2.666594 2.102903 1.101169 2.238290 7.711936 7.718800 9.309826 9.314238 6.864116 6.868494 10.283577 10.287921 5.153910 5.162055 11.815866 11.812233 4.565476 4.565255 12.893441 13.811891 12.892789 3.094049 0.000000 4.944105 9.086412 10.216897 7.656994 11.617990 6.603654 12.786470 5.138563 14.163288 4.209297 2.719501 2.176459 1.103394 9.303473 9.295972 10.205570 10.196589 7.642469 7.631443 11.790932 11.783351 6.892689 6.885569 12.767624 12.774556 5.074083 5.088301 14.334591 14.991787 14.342690 2.525754 3.146959 0.000000 4.888617 9.634083 10.903006 8.332007 12.203239 7.081986 13.478645 5.787777 14.771512 4.548368 3.277727 2.160265 1.107891 9.820367 9.658098 11.046862 10.900978 8.520417 8.330070 12.353025 12.223057 7.326652 7.110082 13.474311 13.592300 5.759396 6.031468 14.824819 15.665895 14.935064 3.591264 2.599223 1.793980 0.000000 4.889214 9.636007 10.901286 8.329773 12.205132 7.083633 13.477559 5.785114 14.773333 4.547326 3.275925 2.160296 1.107923 9.663947 9.824370 10.898985 11.039805 8.328271 8.511537 12.229553 12.355439 7.115139 7.331143 13.587092 13.472813 6.019120 5.761005 14.934772 15.666124 14.832527 3.588062 2.601347 1.793913 1.771613 0.000000 C12H22O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:9,13,7,12,5,3,2,4,6,11,8,10,1/CRV:4.3,10.3,12.3,13.1/rA:35O1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.7275724 0.1428988 0.1398017 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 6090 LenP2D= 19528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.58D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -544.556156921594 -544.689158886251 -0.133001964658 -544.807012382349 -0.117853496098 -542.277170056029 2.529842326320 -544.624141485796 -2.346971429767 -544.920163061717 -0.296021575921 -544.930291568026 -0.010128506309 -544.933950845604 -0.003659277578 -544.934399569431 -0.000448723827 -544.934401661352 -0.000002091921 -544.934694120882 -0.000292459530 -544.934694157167 -0.000000036285 -544.934694168084 -0.000000010917 -544.934694220648 -0.000000052564 -544.934694223568 -0.000000002920 -544.934694223660 -0.000000000091 -544.934694223699 -0.000000000039 -544.934694223697 0.000000000002 -544.934694224 18 5.419267565846e+02 -2.704728886719e+03 8.985551981211e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 402653184 MDV= 286633428 LenX= 286633428 LenY= 286602711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597773. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.27D-15 1.00D-09 XBig12= 2.25D+02 1.08D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.27D-15 1.00D-09 XBig12= 7.63D+01 3.28D+00. 105 vectors produced by pass 2 Test12= 6.27D-15 1.00D-09 XBig12= 1.07D-01 3.64D-02. 104 vectors produced by pass 3 Test12= 6.27D-15 1.00D-09 XBig12= 4.25D-05 1.03D-03. 40 vectors produced by pass 4 Test12= 6.27D-15 1.00D-09 XBig12= 3.50D-09 7.71D-06. 2 vectors produced by pass 5 Test12= 6.27D-15 1.00D-09 XBig12= 4.31D-13 8.21D-08. 1 vectors produced by pass 6 Test12= 6.27D-15 1.00D-09 XBig12= 1.67D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 462 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.040 -1.404 118.537 0.077 -0.033 96.454 257.486 1.471 219.614 0.164 -0.281 164.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1213.700S 2017-07-30T21:05:05.000+02:00 -18.74256 -9.97918 -9.92541 -9.90711 -9.90509 -9.89991 -9.88478 -9.88394 -9.88385 -9.88177 -9.88169 -9.88104 -9.87573 -0.93602 -0.73303 -0.72634 -0.70937 -0.68063 -0.65228 -0.62837 -0.58555 -0.54356 -0.51392 -0.50828 -0.50331 -0.46918 -0.42592 -0.42222 -0.41077 -0.39776 -0.38580 -0.37802 -0.37341 -0.36682 -0.35394 -0.35227 -0.34809 -0.33222 -0.32186 -0.31644 -0.31084 -0.30217 -0.30185 -0.28390 -0.28238 -0.27366 -0.27102 -0.26764 -0.25743 -0.23396 -0.19291 -0.08772 0.01851 0.08472 0.08794 0.09064 0.09573 0.10113 0.11411 0.11765 0.12495 0.13764 0.14448 0.14819 0.15295 0.15482 0.15732 0.16127 0.16779 0.16856 0.17580 0.18211 0.18578 0.19355 0.19931 0.19961 0.20694 0.20791 0.21768 0.22655 0.23977 0.24052 0.24508 0.24725 0.24769 0.26052 0.26625 0.27261 0.28250 0.28727 0.29003 0.30278 0.30884 0.31209 0.31874 0.32497 0.32798 0.33430 0.34789 0.35340 0.37195 0.37686 0.38573 0.38738 0.41206 0.41579 0.42754 0.43748 0.44957 0.46417 0.46848 0.48925 0.50196 0.50856 0.51975 0.52371 0.54765 0.55209 0.55296 0.58123 0.59188 0.64977 0.71835 0.77272 0.78570 0.82088 0.84519 0.85534 0.87413 0.90185 0.92033 0.92788 0.93488 0.95915 0.97543 0.98347 0.98404 1.01541 1.01851 1.03846 1.03917 1.05352 1.06777 1.08786 1.09678 1.11161 1.11836 1.15606 1.16832 1.16892 1.18308 1.19895 1.22018 1.25340 1.26179 1.28855 1.32865 1.36319 1.45554 1.55187 1.65835 22.37346 22.50480 22.51718 22.56370 22.59656 22.61261 22.63422 22.66161 22.68280 22.69428 22.69686 22.71481 41.54710 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.231895 -0.381469 -0.371677 -0.369086 -0.353264 -0.379065 -0.356718 -0.531807 -0.696584 0.182864 -0.290152 -0.094959 -0.743231 0.194110 0.193942 0.188033 0.187915 0.186622 0.186551 0.188380 0.188309 0.217251 0.216050 0.194290 0.194374 0.232928 0.233221 0.209926 0.214544 0.209980 0.225397 0.256884 0.228957 0.234670 0.234712 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.231895 0.006583 0.004270 0.004086 0.023424 0.054236 0.031946 -0.065659 -0.062134 0.182864 -0.064755 0.161924 -0.044892 0.00000 5.14668618e-01 -1.14451261e+00 5.66890021e-03 1.99040200e+02 -1.40377727e+00 1.18537328e+02 7.65191326e-02 -3.29590434e-02 9.64538560e+01 -3.8902 -0.0006 0.0012 0.0012 7.9152 19.6717 27.9062 35.3602 54.6177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5600 35.3483 47.1157 58.9575 87.0065 95.0325 99.0028 123.6793 139.7946 153.3318 165.9629 181.1299 191.3029 200.4434 224.6494 251.4956 337.4504 360.9151 398.0830 454.6462 487.6327 532.3711 692.1448 718.2226 724.6994 741.2385 779.0630 815.2471 864.7376 879.5792 889.3870 931.0430 934.2392 989.7244 990.7357 1006.4975 1022.5954 1036.8721 1054.8164 1066.0850 1080.4480 1082.3374 1094.8509 1095.5230 1122.8548 1145.0188 1185.8019 1217.2743 1218.5650 1254.2164 1256.7854 1280.1525 1280.8900 1284.5104 1294.6936 1294.9144 1298.6521 1309.4636 1332.5322 1352.1273 1356.3970 1361.1540 1388.2594 1393.5534 1429.8278 1456.7204 1461.3507 1463.1395 1464.0667 1465.8694 1471.2157 1475.9438 1478.0993 1485.0318 1490.0886 1582.0131 1665.1634 2946.4461 2949.3380 2951.4316 2954.7996 2962.3680 2967.8484 2969.2179 2972.0250 2984.6154 2989.0715 2991.3627 2993.2277 3003.6089 3022.1566 3038.0023 3040.0372 3056.0836 3068.7126 3070.5153 3081.0118 3100.6489 3107.3683 3.6780 3.8534 2.2185 2.5950 1.6212 3.6820 2.1587 1.6752 1.9408 1.9610 3.9854 4.2356 1.9856 1.6463 1.1352 3.7560 3.4405 4.0809 3.5387 2.9600 3.2097 2.1190 4.7846 1.0947 1.0754 1.1519 1.2474 1.3251 1.3539 2.5457 1.9378 2.7262 1.2942 1.0838 4.2301 1.1731 3.4564 2.7851 1.5874 2.7111 2.2821 2.1176 1.4980 1.6945 2.7349 2.4642 1.7850 1.3172 1.4401 1.3274 1.2720 1.0640 1.3416 1.0980 1.3106 1.1117 1.1046 1.5027 1.5847 1.6358 1.6762 1.7436 1.2172 1.2315 1.0996 1.0476 1.0732 1.0691 1.0799 1.0717 1.0765 1.0424 1.0774 1.0878 1.0950 8.0548 5.7410 1.0599 1.0589 1.0588 1.0590 1.0591 1.0372 1.0587 1.0366 1.0964 1.0963 1.0993 1.0603 1.1020 1.1042 1.1045 1.0956 1.1032 1.1007 1.0993 1.0959 1.0963 1.0885 0.0014 0.0028 0.0029 0.0053 0.0072 0.0196 0.0125 0.0151 0.0223 0.0272 0.0647 0.0819 0.0428 0.0390 0.0338 0.1400 0.2308 0.3132 0.3304 0.3605 0.4497 0.3538 1.3505 0.3327 0.3328 0.3729 0.4461 0.5189 0.5965 1.1604 0.9031 1.3923 0.6656 0.6255 2.4464 0.7002 2.1295 1.7642 1.0406 1.8154 1.5696 1.4615 1.0580 1.1982 2.0316 1.9035 1.4789 1.1499 1.2599 1.2302 1.1837 1.0273 1.2969 1.0674 1.2944 1.0983 1.0976 1.5181 1.6579 1.7620 1.8170 1.9034 1.3821 1.4091 1.3245 1.3098 1.3503 1.3485 1.3638 1.3568 1.3728 1.3379 1.3869 1.4134 1.4324 11.8776 9.3789 5.4216 5.4271 5.4341 5.4476 5.4762 5.3825 5.4994 5.3945 5.7545 5.7708 5.7954 5.5968 5.8574 5.9421 6.0063 5.9654 6.0705 6.1069 6.1063 6.1292 6.2101 6.1924 0.0424 0.6886 1.7092 0.0340 0.0205 0.6221 0.6998 1.7428 0.2232 0.2407 2.3406 0.1824 0.0228 0.6201 0.0001 4.9088 3.2885 0.2536 4.5732 0.2259 3.3816 0.3615 4.7432 13.1686 5.8717 3.6827 0.0007 0.0104 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