Gaussian 09 GINC-KIMIK2070 CBGUSER 000200945 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:7,8,9,11,10,12,13,15,14,16,3,4,5,6,17,18,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s9;s10;s11;s12;s1s13s15;s2s14s16;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4789.inp" -scrdir="/scratch/" chk=000200945.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200945 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 35 18 36 4 5 7 19 6 8 20 9 11 10 12 21 22 23 24 25 26 13 27 14 28 15 29 16 30 17 31 18 32 17 33 18 34 1.377 0.987 1.377 0.987 1.5575 1.515 1.5336 1.1201 1.515 1.5336 1.1201 1.4019 1.4076 1.4019 1.4076 1.0971 1.0947 1.0961 1.0971 1.0948 1.0961 1.398 1.0901 1.398 1.0901 1.3915 1.0903 1.3915 1.0903 1.4002 1.0843 1.4002 1.0843 1.4052 1.0873 1.4053 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 4 4 4 5 5 7 3 3 3 6 6 8 3 3 9 4 4 10 3 3 3 21 21 22 4 4 4 24 24 25 5 5 13 6 6 14 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 1 1 13 2 2 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 35 36 5 7 19 7 19 19 6 8 20 8 20 20 9 11 11 10 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 17 33 33 18 34 34 13 15 15 14 16 16 112.017 112.0168 110.8563 111.2506 107.7912 110.1822 108.8856 107.7644 110.8693 111.2492 107.7856 110.1716 108.8884 107.7662 119.7334 120.9307 119.3353 119.7325 120.9311 119.3358 111.1446 112.2249 111.0156 107.2845 107.6229 107.3209 111.1463 112.2245 111.0153 107.2869 107.6211 107.3193 120.9801 119.9963 119.0236 120.9798 119.9971 119.0231 120.9675 119.6771 119.3554 120.9673 119.6768 119.3558 118.2218 120.5436 121.2346 118.2218 120.5431 121.235 118.2898 121.9851 119.7251 118.2898 121.9857 119.7245 122.6273 115.1673 122.2054 122.6278 115.1667 122.2055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 35 35 36 36 5 5 5 7 7 7 19 19 19 4 4 7 7 19 19 4 4 4 5 5 5 19 19 19 3 3 8 8 20 20 3 3 3 6 6 6 20 20 20 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 5 5 27 27 6 6 28 28 5 5 29 29 6 6 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 13 15 14 16 6 8 20 6 8 20 6 8 20 9 11 9 11 9 11 21 22 23 21 22 23 21 22 23 10 12 10 12 10 12 24 25 26 24 25 26 24 25 26 13 27 13 27 15 29 15 29 14 28 14 28 16 30 16 30 17 31 17 31 18 32 18 32 17 33 17 33 18 34 18 34 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 14 -0.2606 179.7804 0.261 -179.7799 -179.9866 57.0421 -60.8992 -57.01 -179.9813 62.0775 60.9334 -62.0379 -179.9792 -117.0755 63.2071 119.3324 -60.385 1.3433 -178.3741 62.8038 -57.3394 -177.4393 -173.8336 66.0232 -54.0766 -55.1557 -175.2989 64.6012 117.1832 -63.1072 -119.2249 60.4847 -1.2381 178.4714 -62.7396 57.4075 177.5049 173.8896 -65.9633 54.1341 55.2134 175.3605 -64.5421 -179.7705 0.2075 -0.0486 179.9294 179.8023 -0.1129 0.0838 -179.8313 179.7641 -0.213 0.0498 -179.9272 -179.7965 0.1189 -0.0858 179.8296 0.0042 179.9419 -179.9739 -0.0363 -0.0042 -179.9412 179.973 0.036 -0.0726 -179.9851 179.8428 -0.0697 0.0741 179.9862 -179.8416 0.0705 -179.9495 0.0067 0.1133 -179.9305 179.949 -0.0072 -0.1145 179.9293 179.9864 0.0272 -0.099 179.9418 -179.9866 -0.0274 0.0992 -179.9416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9221 LenP2D= 30264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.64D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00257 0.00322 0.00530 0.00568 0.01420 0.01428 0.01972 0.01996 0.02025 0.02026 0.02045 0.02046 0.02074 0.02081 0.02084 0.02087 0.02096 0.02098 0.02101 0.02102 0.02106 0.02113 0.02136 0.02139 0.03684 0.04162 0.04810 0.04881 0.05387 0.05489 0.05518 0.05529 0.05747 0.05763 0.14349 0.15874 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16032 0.16115 0.16214 0.17023 0.17090 0.18340 0.18429 0.22000 0.22061 0.22567 0.22967 0.24000 0.24378 0.24981 0.25000 0.25000 0.25604 0.27589 0.28859 0.29101 0.30857 0.31393 0.31555 0.32438 0.34007 0.34014 0.34114 0.34269 0.34284 0.34498 0.34780 0.34794 0.34806 0.34970 0.35131 0.35136 0.35390 0.35481 0.40763 0.41392 0.41582 0.41608 0.43860 0.44875 0.45059 0.45125 0.45340 0.45650 0.46676 0.47904 0.49652 0.49697 0.50055 0.51121 RFO step: Lambda=-1.04438013D-07. 1 2 3 0.00177111 0.00000128 0.00000000 0.00000056 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D85 D86 D87 D88 D89 D90 D91 2.66190 1.86954 2.66190 1.86954 2.97662 2.89154 2.93123 2.09821 2.89155 2.93123 2.09821 2.67535 2.68728 2.67534 2.68728 2.08587 2.09123 2.08741 2.08587 2.09123 2.08741 2.67155 2.07298 2.67156 2.07298 2.66039 2.07249 2.66039 2.07249 2.67204 2.07533 2.67204 2.07533 2.67256 2.06782 2.67257 2.06782 1.93215 1.93215 1.95258 1.94625 1.86550 1.93758 1.87692 1.88069 1.95267 1.94623 1.86547 1.93753 1.87697 1.88067 2.11421 2.11567 2.05328 2.11421 2.11566 2.05328 1.93719 1.93910 1.93132 1.88043 1.89518 1.87858 1.93719 1.93909 1.93131 1.88045 1.89519 1.87858 2.12286 2.08212 2.07820 2.12285 2.08213 2.07820 2.12311 2.09055 2.06952 2.12311 2.09055 2.06953 2.08460 2.09615 2.10244 2.08460 2.09614 2.10244 2.08639 2.12241 2.07439 2.08639 2.12241 2.07439 2.14765 2.03939 2.09614 2.14766 2.03939 2.09614 -0.00096 3.13991 0.00095 -3.13993 3.14120 0.95952 -1.09170 -0.96027 3.14123 1.09001 1.09101 -1.09068 3.14129 -2.03184 1.11850 2.06483 -1.06801 0.01149 -3.12135 1.03045 -1.06154 3.13585 -3.06269 1.12851 -0.95728 -1.01164 -3.10363 1.09377 2.03214 -1.11829 -2.06455 1.06821 -0.01123 3.12152 -1.03023 1.06178 -3.13564 3.06285 -1.12833 0.95744 1.01179 3.10380 -1.09361 -3.13255 0.00841 0.00059 3.14155 3.13522 -0.00325 0.00208 -3.13639 3.13248 -0.00849 -0.00058 -3.14155 -3.13515 0.00334 -0.00210 3.13640 -0.00233 3.13921 3.13990 -0.00175 0.00232 -3.13922 -3.13989 0.00175 -0.00297 3.14131 3.13554 -0.00336 0.00298 -3.14130 -3.13555 0.00335 -3.14091 0.00142 0.00074 -3.14012 3.14091 -0.00142 -0.00073 3.14012 -3.13973 0.00117 -0.00076 3.14014 3.13973 -0.00117 0.00075 -3.14015 0.00000 -0.00004 0.00000 -0.00004 0.00001 0.00003 0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00004 0.00000 0.00004 0.00000 0.00005 0.00001 0.00005 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00005 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00031 -0.00008 0.00002 0.00008 0.00008 -0.00011 -0.00011 -0.00007 -0.00006 0.00011 0.00011 -0.00006 -0.00008 0.00008 0.00006 0.00002 0.00005 -0.00007 -0.00004 -0.00010 0.00001 -0.00010 0.00001 0.00011 0.00001 0.00010 0.00000 0.00009 -0.00002 0.00011 0.00001 -0.00008 0.00001 -0.00011 -0.00002 0.00013 -0.00006 0.00013 -0.00006 0.00007 0.00003 0.00012 -0.00006 0.00002 0.00015 -0.00005 0.00009 -0.00005 0.00009 -0.00004 0.00001 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00008 0.00000 0.00008 0.00000 0.00016 0.00001 0.00016 0.00001 0.00003 -0.00008 0.00003 -0.00008 -0.00005 -0.00005 -0.00006 -0.00005 0.00000 0.00000 0.00042 0.00005 0.00004 -0.00029 -0.00004 -0.00020 0.00026 0.00019 0.00005 -0.00025 -0.00014 -0.00013 -0.00011 0.00006 0.00005 -0.00013 0.00008 0.00005 0.00008 0.00001 -0.00002 0.00018 -0.00014 -0.00013 0.00011 0.00003 -0.00003 0.00016 -0.00014 -0.00013 -0.00001 -0.00007 0.00008 0.00000 -0.00007 0.00008 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00012 0.00007 0.00006 -0.00013 0.00007 0.00006 -0.00012 -0.00008 0.00020 -0.00012 -0.00008 0.00020 -0.00008 -0.00011 0.00019 -0.00008 -0.00011 0.00020 0.00050 0.00040 -0.00049 -0.00040 0.00117 0.00116 0.00118 0.00115 0.00113 0.00116 0.00096 0.00094 0.00097 -0.00183 -0.00134 -0.00199 -0.00150 -0.00157 -0.00108 -0.00126 -0.00156 -0.00139 -0.00089 -0.00119 -0.00102 -0.00122 -0.00151 -0.00134 0.00159 0.00122 0.00185 0.00148 0.00146 0.00109 0.00086 0.00115 0.00098 0.00056 0.00085 0.00069 0.00095 0.00124 0.00108 0.00035 0.00049 -0.00012 0.00002 -0.00034 -0.00048 0.00013 -0.00001 -0.00028 -0.00040 0.00008 -0.00005 0.00029 0.00038 -0.00007 0.00002 0.00005 0.00005 -0.00009 -0.00009 -0.00004 -0.00004 0.00008 0.00009 -0.00006 -0.00008 0.00008 0.00006 0.00003 0.00005 -0.00006 -0.00005 -0.00009 0.00002 -0.00009 0.00002 0.00009 0.00000 0.00009 -0.00001 0.00009 -0.00001 0.00010 0.00000 -0.00008 0.00001 -0.00010 -0.00001 2.66203 1.86948 2.66203 1.86948 2.97668 2.89157 2.93136 2.09815 2.89156 2.93138 2.09815 2.67543 2.68724 2.67544 2.68724 2.08588 2.09117 2.08747 2.08587 2.09117 2.08747 2.67164 2.07298 2.67164 2.07298 2.66054 2.07250 2.66054 2.07250 2.67208 2.07525 2.67207 2.07525 2.67251 2.06777 2.67251 2.06777 1.93215 1.93215 1.95301 1.94630 1.86554 1.93729 1.87689 1.88050 1.95292 1.94642 1.86553 1.93728 1.87682 1.88054 2.11410 2.11573 2.05332 2.11408 2.11574 2.05333 1.93727 1.93912 1.93130 1.88061 1.89505 1.87846 1.93729 1.93912 1.93128 1.88061 1.89505 1.87845 2.12285 2.08205 2.07828 2.12285 2.08205 2.07828 2.12312 2.09055 2.06951 2.12312 2.09056 2.06950 2.08448 2.09621 2.10250 2.08447 2.09621 2.10250 2.08626 2.12233 2.07459 2.08627 2.12233 2.07459 2.14758 2.03928 2.09633 2.14757 2.03928 2.09633 -0.00047 3.14031 0.00046 -3.14032 -3.14081 0.96067 -1.09052 -0.95912 -3.14082 1.09116 1.09197 -1.08974 -3.14093 -2.03367 1.11716 2.06285 -1.06951 0.00992 -3.12244 1.02918 -1.06310 3.13446 -3.06358 1.12733 -0.95830 -1.01285 -3.10514 1.09242 2.03373 -1.11707 -2.06270 1.06968 -0.00977 3.12262 -1.02937 1.06293 -3.13465 3.06341 -1.12747 0.95813 1.01274 3.10504 -1.09254 -3.13221 0.00889 0.00047 3.14157 3.13488 -0.00373 0.00221 -3.13640 3.13220 -0.00889 -0.00050 3.14158 -3.13487 0.00372 -0.00217 3.13642 -0.00227 3.13927 3.13981 -0.00184 0.00228 -3.13926 -3.13981 0.00184 -0.00303 3.14124 3.13561 -0.00330 0.00301 -3.14125 -3.13561 0.00331 -3.14099 0.00144 0.00065 -3.14010 3.14100 -0.00143 -0.00065 3.14011 -3.13965 0.00116 -0.00066 3.14015 3.13965 -0.00116 0.00065 -3.14016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000016 0.008324 0.001771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.132508e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 35 18 36 4 5 7 19 6 8 20 9 11 10 12 21 22 23 24 25 26 13 27 14 28 15 29 16 30 17 31 18 32 17 33 18 34 1.4086 0.9893 1.4086 0.9893 1.5752 1.5301 1.5511 1.1103 1.5301 1.5511 1.1103 1.4157 1.422 1.4157 1.422 1.1038 1.1066 1.1046 1.1038 1.1066 1.1046 1.4137 1.097 1.4137 1.097 1.4078 1.0967 1.4078 1.0967 1.414 1.0982 1.414 1.0982 1.4143 1.0942 1.4143 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 17 18 4 4 4 5 5 7 3 3 3 6 6 8 3 3 9 4 4 10 3 3 3 21 21 22 4 4 4 24 24 25 5 5 13 6 6 14 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 1 1 13 2 2 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 35 36 5 7 19 7 19 19 6 8 20 8 20 20 9 11 11 10 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 17 33 33 18 34 34 13 15 15 14 16 16 110.7039 110.7041 111.8747 111.5122 106.8853 111.015 107.5398 107.7557 111.8795 111.5107 106.8837 111.012 107.5422 107.7545 121.1351 121.2188 117.6442 121.1355 121.2184 117.6442 110.9925 111.1025 110.6566 107.7406 108.5861 107.635 110.9927 111.1016 110.6561 107.742 108.5863 107.6347 121.6307 119.297 119.0724 121.6306 119.2971 119.0723 121.6452 119.7796 118.575 121.6453 119.7794 118.5751 119.4386 120.1004 120.461 119.4387 120.1002 120.4611 119.5412 121.6051 118.8536 119.5411 121.6051 118.8536 123.0516 116.8485 120.0999 123.0517 116.8484 120.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 35 35 36 36 5 5 5 7 7 7 19 19 19 4 4 7 7 19 19 4 4 4 5 5 5 19 19 19 3 3 8 8 20 20 3 3 3 6 6 6 20 20 20 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 5 5 27 27 6 6 28 28 5 5 29 29 6 6 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 13 15 14 16 6 8 20 6 8 20 6 8 20 9 11 9 11 9 11 21 22 23 21 22 23 21 22 23 10 12 10 12 10 12 24 25 26 24 25 26 24 25 26 13 27 13 27 15 29 15 29 14 28 14 28 16 30 16 30 17 31 17 31 18 32 18 32 17 33 17 33 18 34 18 34 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 -0.0553 179.9037 0.0544 -179.9046 -180.0222 54.9763 -62.5499 -55.0194 -180.0209 62.4529 62.5101 -62.4914 -180.0176 -116.416 64.0853 118.3063 -61.1925 0.6584 -178.8403 59.0402 -60.8218 179.671 -175.479 64.659 -54.8481 -57.9626 -177.8246 62.6682 116.4329 -64.0733 -118.29 61.2038 -0.6437 178.8501 -59.0278 60.8354 -179.6587 175.4884 -64.6484 54.8575 57.9714 177.8346 -62.6595 -179.4822 0.4817 0.034 179.9978 179.6348 -0.1863 0.1191 -179.702 179.478 -0.4865 -0.0333 180.0022 -179.631 0.1916 -0.1201 179.7025 -0.1332 179.8637 179.9029 -0.1002 0.133 -179.8641 -179.9024 0.1004 -0.1701 179.984 179.6532 -0.1928 0.1709 -179.9832 -179.6538 0.1921 -179.9607 0.0816 0.0423 -179.9154 179.9608 -0.0816 -0.0421 179.9156 -179.8935 0.0668 -0.0433 179.9169 179.8931 -0.0671 0.043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:7,8,9,11,10,12,13,15,14,16,3,4,5,6,17,18,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s9;s10;s11;s12;s1s13s15;s2s14s16;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.984812 0.000000 5.671854 6.392423 0.000000 6.392053 5.671868 1.557471 0.000000 4.156977 7.875461 1.514955 2.529997 0.000000 7.875231 4.156977 2.530207 1.514969 3.868764 0.000000 6.357881 6.248614 1.533563 2.551260 2.500000 2.980235 0.000000 6.248559 6.357596 2.551236 1.533560 2.980258 2.499848 3.910964 0.000000 3.685156 8.732403 2.523293 3.585625 1.401881 4.850868 3.574125 3.589571 0.000000 8.732066 3.685165 3.586636 2.523292 4.851272 1.401879 3.591328 3.573173 6.002412 0.000000 3.623951 8.586684 2.543318 3.129278 1.407572 4.533198 3.077547 3.636863 2.424871 5.213720 0.000000 8.586670 3.623951 3.128683 2.543339 4.532912 1.407576 3.635184 3.078210 5.213293 2.424878 5.485650 0.000000 2.436334 10.095371 3.817593 4.760935 2.436680 6.129899 4.742493 4.602816 1.398029 7.217362 2.811246 6.570633 0.000000 10.095143 2.436337 4.761856 3.817604 6.130336 2.436682 4.604275 4.741658 7.217604 1.398039 6.570927 2.811253 8.489062 0.000000 2.348765 9.961745 3.825773 4.417368 2.435817 5.872547 4.370382 4.635475 2.810535 6.561372 1.391508 6.785717 2.456104 7.933194 0.000000 9.961790 2.348765 4.417089 3.825789 5.872429 2.435817 4.634196 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3.459537 4.858529 4.570917 4.598540 3.733670 6.536438 0.000000 4.562990 8.377844 2.782787 3.078077 2.184989 4.350313 3.008815 3.842723 3.427798 4.783001 1.096712 5.510246 3.914093 6.153119 2.159100 6.734004 3.424437 7.005936 3.839711 2.440723 3.953139 2.430828 3.472211 3.461815 4.670887 4.483248 4.341247 4.301079 0.000000 8.376788 4.562992 3.077916 2.782776 4.349708 2.184988 3.843221 3.008968 4.781884 3.427796 5.509863 1.096713 6.151907 3.914092 6.733385 2.159102 7.004956 3.424440 2.440306 3.839716 3.462743 4.671353 4.483732 3.953168 2.430916 3.472605 4.299727 4.341246 5.652854 0.000000 2.748959 11.027364 4.747831 5.730779 3.460352 7.063061 5.709654 5.420819 2.182198 8.247803 3.915707 7.375001 1.098218 9.493821 3.448487 8.733306 2.186295 9.704853 4.688721 6.073191 6.634838 6.120586 5.426632 4.664501 5.331952 6.393247 2.497550 8.322987 5.012305 6.707406 0.000000 11.028091 2.748963 5.731030 4.747837 7.063507 3.460350 5.421715 5.709450 8.247871 2.182198 7.375998 3.915705 9.494039 1.098218 8.734328 3.448487 9.705497 2.186295 6.072983 4.688779 4.665386 5.333201 6.394231 6.634729 6.120229 5.426323 8.322661 2.497548 6.708826 5.012303 10.406213 0.000000 2.595697 10.821456 4.761064 5.232902 3.468288 6.671051 5.172585 5.467567 3.912194 7.221908 2.189509 7.720258 3.433656 8.615412 1.094244 9.035589 2.165897 9.431401 5.596190 4.713488 6.232538 4.720897 5.257796 4.647296 6.186203 6.110721 5.009078 6.714954 2.506031 7.648783 4.341643 9.171553 0.000000 10.820701 2.595696 5.232906 4.761062 6.670734 3.468289 5.468469 5.172599 7.220994 3.912195 7.720286 2.189509 8.614400 3.433655 9.035388 1.094244 9.430731 2.165898 4.713082 5.596222 4.648633 6.187220 6.111695 6.232500 4.720749 5.258002 6.713687 5.009078 7.649273 2.506034 9.170225 4.341644 9.880328 0.000000 0.989317 12.713756 6.242524 7.061791 4.730250 8.540555 7.022554 6.791238 3.944167 9.523091 4.420778 9.145204 2.542858 10.878015 3.245013 10.539845 1.987036 11.334615 6.526151 7.052102 8.078575 7.086197 6.765076 5.828088 7.009169 7.616194 4.662997 9.339404 5.369769 8.644719 2.388483 11.663814 3.567320 11.120802 0.000000 12.714030 0.989317 7.061990 6.242532 8.540779 4.730253 6.792306 7.022404 9.522810 3.944173 9.145964 4.420779 10.877804 2.542863 10.540549 3.245014 11.334858 1.987037 7.051796 6.526210 5.829312 7.010564 7.617395 8.078475 7.085858 6.764928 9.338694 4.663002 8.645953 5.369772 11.663308 2.388491 11.121820 3.567319 13.236230 0.000000 1.4878991 0.1541175 0.1513216 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= 206 207 207 208 208 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9161 LenP2D= 30007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.13D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 206 206 206 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.557162538918 -769.667960010405 -0.110797471486 -769.882869260301 -0.214909249896 -769.899943724276 -0.017074463975 -769.919301753474 -0.019358029198 -769.920319104471 -0.001017350997 -769.920354165755 -0.000035061284 -769.920365408490 -0.000011242735 -769.920415159328 -0.000049750838 -769.920415359056 -0.000000199728 -769.920415490013 -0.000000130957 -769.920415651797 -0.000000161784 -769.920415661782 -0.000000009985 -769.920415662058 -0.000000000276 -769.920415662123 -0.000000000065 -769.920415662145 -0.000000000022 -769.920415662 16 7.667595509143e+02 -4.262769242165e+03 1.491361739699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28776854e-05 9.09086637e-05 -1.29039158e-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 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025508479 -0.002376271 -0.004302963 0.025508560 0.002369061 0.004298463 0.000345509 0.001783799 0.001265083 -0.000334039 -0.001777569 -0.001260431 0.009931761 0.007364997 0.002526455 -0.009945654 -0.007367176 -0.002510748 0.004985211 0.002261686 0.006583708 -0.004991937 -0.002255482 -0.006597256 0.001299302 0.004856834 0.000678757 -0.001296672 -0.004855668 -0.000682211 0.005130478 -0.004670952 0.000360644 -0.005129529 0.004670303 -0.000359720 0.000882602 -0.001215894 0.000203179 -0.000888915 0.001216372 -0.000204816 0.000337730 -0.000560109 -0.000047675 -0.000335713 0.000556566 0.000046268 -0.000141377 -0.003426979 -0.000412343 0.000139805 0.003431610 0.000418660 -0.002402406 -0.005924760 -0.002079167 0.002404458 0.005924466 0.002075382 0.004898980 0.000351300 0.000764947 -0.001560889 -0.007127216 -0.002066487 -0.003821582 0.001965329 0.004133497 -0.004902416 -0.000349138 -0.000763927 0.001572015 0.007120706 0.002068980 0.003820698 -0.001966442 -0.004131788 0.003110175 0.003227885 0.000693994 -0.003110340 -0.003224612 -0.000696672 0.001899970 -0.003592511 0.000197998 -0.001898666 0.003592741 -0.000188017 -0.005950950 0.006805925 -0.000387767 0.005951726 -0.006806591 0.000373230 -0.003123575 -0.002918529 -0.000754960 0.003122999 0.002917128 0.000759245 -0.000688308 0.000988305 -0.000044070 0.000689465 -0.000989114 0.000042527 0.025508560 0.004912972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.927810653055 -769.927825046399 -0.000014393344 -769.927824592228 0.000000454171 -769.927825172362 -0.000000580134 -769.927825178418 -0.000000006057 -769.927825180792 -0.000000002374 -769.927825180917 -0.000000000126 -769.927825180921 -0.000000000004 -769.927825181 8 7.659513151952e+02 -4.227681787774e+03 1.474250708697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 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 -18.790956 -18.790955 -9.965802 -9.965801 -9.908656 -9.908654 -9.905905 -9.905895 -9.905607 -9.905603 -9.905438 -9.905372 -9.903781 -9.903777 -9.902240 -9.902239 -9.876789 -9.876778 -0.967683 -0.967681 -0.781897 -0.774652 -0.733368 -0.687496 -0.677894 -0.677718 -0.649164 -0.642656 -0.573893 -0.573242 -0.556869 -0.549155 -0.529235 -0.505426 -0.491426 -0.491351 -0.434903 -0.429219 -0.414665 -0.413012 -0.396875 -0.389857 -0.379968 -0.376523 -0.375761 -0.365960 -0.355443 -0.352980 -0.348763 -0.346611 -0.329682 -0.329132 -0.313930 -0.305341 -0.298223 -0.296329 -0.291478 -0.285622 -0.279839 -0.272465 -0.267574 -0.227124 -0.226770 -0.196123 -0.186312 -0.040032 -0.038448 -0.027571 -0.018651 0.032776 0.033057 0.083799 0.084112 0.091817 0.094724 0.101471 0.104501 0.105569 0.131196 0.133891 0.141196 0.145375 0.147424 0.155354 0.156212 0.165148 0.170887 0.173339 0.179625 0.181288 0.192382 0.194831 0.197841 0.204451 0.204489 0.209226 0.225841 0.229105 0.240514 0.246355 0.257441 0.264909 0.272416 0.284343 0.296534 0.302619 0.307607 0.312489 0.317645 0.331618 0.333786 0.337105 0.342781 0.343406 0.351904 0.358469 0.372228 0.373063 0.378767 0.382393 0.388881 0.395610 0.411449 0.417721 0.417996 0.421630 0.423814 0.428673 0.437625 0.440800 0.450953 0.457328 0.469455 0.474570 0.485193 0.491839 0.501542 0.504493 0.512957 0.518666 0.523005 0.549271 0.569384 0.590573 0.592789 0.605240 0.624675 0.626698 0.629765 0.651501 0.653356 0.681828 0.702860 0.705604 0.717738 0.721413 0.728789 0.745200 0.767647 0.788503 0.857675 0.861900 0.873494 0.874862 0.914371 0.915347 0.926078 0.930893 0.948695 0.966299 0.973159 0.976414 1.023317 1.030347 1.047014 1.051903 1.054844 1.064847 1.091760 1.117500 1.131446 1.152556 1.154354 1.164587 1.164831 1.180588 1.183142 1.231483 1.283255 1.306712 1.346841 1.374499 1.388732 1.456817 1.477692 1.501475 1.723749 1.725976 22.280705 22.360256 22.517892 22.536571 22.576208 22.579268 22.600498 22.634110 22.652028 22.655496 22.692026 22.706864 22.723577 22.727463 22.782285 22.788316 41.520680 41.520918 29.117015 29.117016 15.957354 15.957463 15.954695 15.954830 15.954226 15.955333 15.954952 15.955705 15.957825 15.957344 15.954456 15.954850 15.954465 15.954598 15.956165 15.956739 2.582145 2.582129 1.474782 1.533557 1.460195 1.640825 1.596549 1.601794 1.743619 1.459263 1.510704 1.491631 1.456037 1.543081 1.608255 1.497719 1.298042 1.461559 1.278814 1.330943 1.439135 1.351902 1.265115 1.242276 1.136124 1.201760 1.194239 1.172456 1.191281 1.314993 1.363091 1.304923 1.422150 1.759774 1.555784 1.308321 1.661405 1.396608 1.619992 1.498134 1.428844 1.481417 1.415440 1.130155 1.133870 1.658483 1.651312 1.353423 1.373286 1.643823 1.653952 1.466077 1.469387 1.270863 1.327862 1.066656 1.437825 1.693079 1.400259 1.226209 1.081206 1.306835 1.549507 1.509671 1.131330 1.260715 1.393928 1.535492 1.483904 1.518828 1.335490 1.379964 1.156093 1.213511 1.281306 1.426406 1.042756 1.147202 1.085437 1.112499 1.085316 1.364794 1.373363 1.640836 1.478462 1.495170 1.406770 1.458950 1.384043 1.413705 1.485957 1.739643 1.333891 1.447967 1.474173 1.622345 1.478848 1.946723 1.970884 1.888847 1.788234 1.883747 1.843558 2.307266 2.052398 1.827574 1.859636 1.788871 1.793851 2.214202 1.984960 2.027140 1.833629 2.071819 2.188920 2.375074 2.084929 1.806004 1.714600 1.707421 1.971750 2.053738 2.009399 1.675625 1.928745 2.134924 2.345811 2.035511 3.256292 3.039118 3.252513 2.550761 2.001659 1.959591 2.605541 2.603363 2.593765 2.483890 2.179722 2.297535 2.324423 2.570090 2.744320 2.702226 2.913924 2.651590 2.806597 2.917760 2.835706 2.778164 2.953154 2.933970 3.071582 2.950999 2.643400 2.853413 3.014808 2.993530 2.824168 2.943535 2.905935 2.612073 2.706254 2.626317 2.631229 2.657978 2.633315 2.771748 2.555527 2.589482 3.209170 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13231 0.85944 0.94855 0.89953 1.00896 1.13226 1.31175 0.26844 0.34499 0.52967 1.13231 0.85944 0.94855 0.89953 1.00889 1.13231 1.31177 0.26836 0.34506 0.52969 1.17434 0.81398 0.71999 0.65359 0.85377 0.90547 0.85448 0.04400 0.19672 0.04550 1.17434 0.81398 0.72000 0.65357 0.85377 0.90547 0.85448 0.04401 0.19670 0.04548 1.17439 0.81393 0.75132 0.41339 0.90017 0.90689 0.77737 -0.16581 -0.35450 0.20253 1.17439 0.81393 0.75132 0.41339 0.90018 0.90689 0.77736 -0.16583 -0.35453 0.20254 1.17425 0.81427 0.72367 0.71342 0.92770 0.89934 0.87775 0.22892 0.19733 0.17847 1.17425 0.81427 0.72367 0.71345 0.92770 0.89935 0.87774 0.22889 0.19735 0.17846 1.17440 0.81402 0.75145 0.55990 0.90981 0.93145 0.76807 0.11204 0.18312 0.24734 1.17440 0.81402 0.75145 0.55992 0.90982 0.93145 0.76805 0.11200 0.18317 0.24736 1.17438 0.81402 0.75061 0.54395 0.91758 0.93110 0.76600 0.09082 0.13882 0.24185 1.17438 0.81402 0.75061 0.54395 0.91761 0.93109 0.76599 0.09088 0.13877 0.24187 1.17433 0.81414 0.74329 0.53504 0.91860 0.90444 0.81080 0.13336 0.07657 0.27602 1.17433 0.81414 0.74329 0.53504 0.91862 0.90443 0.81079 0.13339 0.07653 0.27604 1.17434 0.81410 0.74791 0.55371 0.91755 0.92181 0.78991 0.06956 0.13450 0.24905 1.17434 0.81410 0.74791 0.55370 0.91755 0.92182 0.78990 0.06950 0.13455 0.24907 1.17448 0.81405 0.77514 0.32628 0.75641 0.96006 0.80761 -0.01396 -0.07025 0.19438 1.17448 0.81405 0.77514 0.32628 0.75642 0.96004 0.80761 -0.01399 -0.07024 0.19439 0.51791 0.26991 0.51791 0.26992 0.51031 0.25136 0.51159 0.28454 0.51095 0.26265 0.51031 0.25135 0.51159 0.28452 0.51095 0.26265 0.51654 0.25215 0.51654 0.25215 0.51691 0.25478 0.51691 0.25478 0.51361 0.26968 0.51361 0.26968 0.51174 0.24093 0.51174 0.24093 0.48538 0.16260 0.48538 0.16260 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.435909 -0.435908 -0.261835 -0.261795 0.580314 0.580371 -0.735117 -0.735128 -0.451602 -0.451641 -0.369119 -0.369160 -0.386588 -0.386583 -0.372432 -0.372431 0.275808 0.275809 0.212182 0.212168 0.238333 0.203870 0.226405 0.238346 0.203881 0.226401 0.231304 0.231305 0.228317 0.228316 0.216711 0.216710 0.247331 0.247330 0.352018 0.352018 0.00000 1.55170629e-04 -3.63396636e-05 -6.43959515e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 -0.0001 0.0000 0.0004 -101.2234 -95.8071 -113.8722 -22.6511 0.4755 0.3672 2.4108 7.8272 -10.2380 -22.6511 0.4755 0.3672 -0.0119 -1.1176 0.2675 -0.2362 -0.4137 0.0614 -0.0361 -0.4451 0.0740 0.0333 -7065.8535 -621.0527 -548.3270 -1049.1396 18.2473 11.0057 25.3112 -18.6432 18.2298 -1249.8298 -1516.0235 -222.0376 -35.9064 -1.3625 1.9747 0 -769.9278252 8.355E-9 2.749E-5 1.7923805,5.8193097,-7.6116903,-16.8405476,0.3535335,0.2730179 C01 [X(C16H18O2)] 0.0001552 -0.0000363 -0.0000064 @ -0.000009666 0.000028951 0.000015051 0.000009896 -0.000029145 -0.000014743 0.000009668 0.000024103 -0.000069822 -0.000013824 -0.000021144 0.000065943 -0.000030274 -0.000053105 0.000008897 0.000024239 0.000049966 -0.000001076 -0.000001104 -0.000014416 -0.000025624 0.000004190 0.000016542 0.000019300 0.000024400 0.000027158 0.000026412 -0.000023245 -0.000029467 -0.000023583 0.000052710 0.000020375 0.000020110 -0.000053812 -0.000019392 -0.000016186 -0.000060554 0.000046391 -0.000006300 0.000060176 -0.000046832 0.000006521 -0.000093668 -0.000040201 -0.000014752 0.000093998 0.000039216 0.000014235 0.000038914 -0.000004761 -0.000002916 -0.000040533 0.000005352 0.000002351 -0.000012485 -0.000021288 -0.000001576 0.000015485 0.000019380 0.000002163 0.000008316 0.000017031 0.000020161 -0.000010860 0.000018113 0.000013992 -0.000003621 0.000015414 0.000032507 -0.000003412 -0.000015535 -0.000021671 0.000008158 -0.000018257 -0.000015306 0.000005221 -0.000014775 -0.000032452 0.000007959 0.000000245 -0.000013875 -0.000008170 -0.000000116 0.000013366 0.000007638 -0.000003833 0.000002639 -0.000005699 0.000003904 -0.000003514 0.000004011 -0.000018138 -0.000009525 -0.000003760 0.000018190 0.000009548 0.000015536 0.000001980 0.000009591 -0.000015473 -0.000001963 -0.000009666 0.000012348 -0.000042908 -0.000011494 -0.000012702 0.000042964 0.000011293 224.1699999999999 AuxInfo=1/0/N:7,8,9,11,10,12,13,15,14,16,3,4,5,6,17,18,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s9;s10;s11;s12;s1s13s15;s2s14s16;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000200945 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:7,8,9,11,10,12,13,15,14,16,3,4,5,6,17,18,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s9;s10;s11;s12;s1s13s15;s2s14s16;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5298.inp" -scrdir="/scratch/" chk=000200945-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 000200945 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000136 0.000050 0.046630 0.017019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.861690e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1217.5519438063 216 504 216 65 65 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:7,8,9,11,10,12,13,15,14,16,3,4,5,6,17,18,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s9;s10;s11;s12;s1s13s15;s2s14s16;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.249320 0.000000 5.788443 6.538992 0.000000 6.538835 5.788447 1.575156 0.000000 4.258521 8.037912 1.530138 2.572629 0.000000 8.037822 4.258521 2.572705 1.530142 3.929220 0.000000 6.493783 6.380106 1.551142 2.584389 2.539619 3.019267 0.000000 6.379040 6.493666 2.584365 1.551141 3.018718 2.539576 3.960930 0.000000 3.754278 8.920119 2.566281 3.646667 1.415734 4.935347 3.629404 3.648854 0.000000 8.920563 3.754281 3.646869 2.566288 4.935673 1.415732 3.649547 3.629246 6.106419 0.000000 3.700111 8.770592 2.572771 3.194928 1.422049 4.613523 3.138538 3.684764 2.427907 5.323490 0.000000 8.770012 3.700111 3.194913 2.572768 4.613234 1.422049 3.685463 3.138571 5.322739 2.427906 5.583207 0.000000 2.481156 10.298475 3.874251 4.840026 2.470268 6.229882 4.812314 4.677483 1.413726 7.337740 2.817509 6.696164 0.000000 10.298898 2.481158 4.840238 3.874257 6.230187 2.470266 4.678388 4.812148 7.337643 1.413728 6.696956 2.817508 8.625098 0.000000 2.404947 10.162231 3.874267 4.500820 2.470807 5.970140 4.446723 4.700423 2.818093 6.688368 1.407818 6.901440 2.450563 8.076136 0.000000 10.161759 2.404946 4.500870 3.874266 5.969958 2.470807 4.701329 4.446699 6.687657 2.818093 6.901623 1.407818 8.075383 2.450562 8.249483 0.000000 1.408616 10.856539 4.381392 5.183518 2.851277 6.664438 5.140644 5.122442 2.441913 7.583535 2.438323 7.379867 1.413984 8.945719 1.414260 8.766347 0.000000 10.856535 1.408616 5.183667 4.381395 6.664521 2.851277 5.123437 5.140535 7.583127 2.441915 7.380399 2.438324 8.945339 1.413984 8.766768 1.414261 9.468440 0.000000 6.227076 6.400478 1.110325 2.174837 2.144332 2.800478 2.165480 2.806822 2.601313 4.074143 3.455975 2.891944 4.013813 5.079978 4.615035 4.177181 4.833614 5.116847 0.000000 6.400814 6.227127 2.174815 1.110324 2.800694 2.144366 2.806500 2.165463 4.074313 2.601367 2.892306 3.455999 5.080214 4.013869 4.177555 4.615070 5.117165 4.833663 3.073151 0.000000 7.574009 5.413181 2.202530 2.833230 3.501930 2.663702 1.103793 4.273734 4.519461 3.139847 4.178428 3.125341 5.789730 3.913704 5.521085 3.897100 6.206124 4.237097 2.499211 3.179992 0.000000 6.429653 6.741264 2.206062 2.850405 2.843459 3.374574 1.106630 4.286006 4.124802 3.658664 2.911759 4.343083 5.124772 4.763544 4.197551 5.307066 5.149824 5.483096 3.098652 2.621158 1.785325 0.000000 6.309139 7.169974 2.198877 3.547888 2.757957 4.036957 1.104608 4.775583 3.546909 4.716953 3.393944 4.500175 4.621642 5.659057 4.501881 5.472351 5.017800 5.986315 2.525582 3.811114 1.793249 1.784780 0.000000 5.411868 7.573918 2.833104 2.202532 2.662974 3.501908 4.273438 1.103795 3.139132 4.519388 3.124244 4.178412 3.912697 5.789638 3.895790 5.521038 4.235829 6.206044 3.180320 2.499251 4.824400 4.494266 4.960027 0.000000 6.739921 6.429345 2.850471 2.206050 3.373962 2.843306 4.286269 1.106631 3.657739 4.124528 4.342352 2.911653 4.762346 5.124450 5.306036 4.197357 5.481866 5.149535 2.621613 3.098634 4.494865 4.847911 4.974842 1.785343 0.000000 7.168789 6.309071 3.547866 2.198871 4.036446 2.757964 4.775594 1.104608 4.716259 3.546672 4.499486 3.394146 5.658101 4.621423 5.471400 4.502003 5.985250 5.017739 3.811405 2.525497 4.960374 4.974550 5.688922 1.793253 1.784778 0.000000 4.645010 8.648809 2.766331 3.866459 2.174293 4.934742 3.868833 3.773329 1.096972 6.229083 3.425869 5.020653 2.170046 7.337997 3.915032 6.328932 3.431553 7.376101 2.334844 4.542396 4.570991 4.598810 3.734036 3.479250 3.458792 4.858009 0.000000 8.649665 4.645013 3.866703 2.766343 4.935283 2.174293 3.773821 3.868641 6.229382 1.096973 5.021664 3.425869 7.338457 2.170047 6.329980 3.915034 7.376882 3.431554 4.542318 2.334903 3.479574 3.459537 4.858528 4.570917 4.598541 3.733670 6.536438 0.000000 4.562990 8.377844 2.782787 3.078077 2.184989 4.350313 3.008815 3.842723 3.427798 4.783001 1.096712 5.510246 3.914093 6.153119 2.159100 6.734005 3.424437 7.005936 3.839711 2.440723 3.953139 2.430828 3.472211 3.461814 4.670887 4.483248 4.341246 4.301079 0.000000 8.376787 4.562991 3.077917 2.782776 4.349707 2.184988 3.843221 3.008968 4.781885 3.427797 5.509863 1.096713 6.151908 3.914092 6.733385 2.159103 7.004956 3.424440 2.440306 3.839716 3.462744 4.671353 4.483732 3.953168 2.430916 3.472605 4.299728 4.341246 5.652854 0.000000 2.748959 11.027364 4.747831 5.730779 3.460353 7.063062 5.709654 5.420819 2.182198 8.247804 3.915707 7.375000 1.098218 9.493822 3.448487 8.733306 2.186296 9.704853 4.688722 6.073191 6.634838 6.120586 5.426633 4.664502 5.331951 6.393247 2.497549 8.322987 5.012305 6.707407 0.000000 11.028090 2.748963 5.731030 4.747837 7.063507 3.460350 5.421715 5.709450 8.247871 2.182198 7.375997 3.915705 9.494039 1.098217 8.734328 3.448487 9.705497 2.186295 6.072983 4.688779 4.665386 5.333201 6.394231 6.634729 6.120229 5.426323 8.322661 2.497548 6.708826 5.012304 10.406213 0.000000 2.595696 10.821456 4.761065 5.232903 3.468289 6.671052 5.172585 5.467568 3.912194 7.221909 2.189510 7.720258 3.433656 8.615413 1.094245 9.035590 2.165897 9.431401 5.596191 4.713489 6.232538 4.720898 5.257797 4.647296 6.186203 6.110721 5.009077 6.714954 2.506031 7.648783 4.341644 9.171554 0.000000 10.820701 2.595695 5.232906 4.761062 6.670734 3.468289 5.468470 5.172599 7.220994 3.912195 7.720286 2.189509 8.614401 3.433655 9.035389 1.094244 9.430732 2.165898 4.713082 5.596221 4.648634 6.187220 6.111696 6.232500 4.720749 5.258002 6.713688 5.009078 7.649273 2.506034 9.170226 4.341644 9.880329 0.000000 0.989318 12.713756 6.242524 7.061791 4.730251 8.540556 7.022554 6.791239 3.944167 9.523091 4.420778 9.145204 2.542858 10.878016 3.245013 10.539846 1.987036 11.334615 6.526152 7.052103 8.078575 7.086198 6.765076 5.828088 7.009169 7.616194 4.662997 9.339404 5.369769 8.644720 2.388484 11.663814 3.567320 11.120803 0.000000 12.714030 0.989318 7.061990 6.242532 8.540779 4.730253 6.792306 7.022404 9.522811 3.944173 9.145964 4.420780 10.877804 2.542862 10.540550 3.245013 11.334858 1.987037 7.051796 6.526210 5.829312 7.010564 7.617395 8.078475 7.085858 6.764928 9.338694 4.663002 8.645953 5.369772 11.663308 2.388491 11.121821 3.567319 13.236230 0.000000 C16H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:7,8,9,11,10,12,13,15,14,16,3,4,5,6,17,18,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s9;s10;s11;s12;s1s13s15;s2s14s16;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4878991 0.1541175 0.1513216 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= 10440 NPrTT= 53082 LenC2= 9161 LenP2D= 30007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.13D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 209 209 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.587788853081 -769.689076930257 -0.101288077176 -769.891656548563 -0.202579618306 -769.908617038788 -0.016960490225 -769.926541534887 -0.017924496100 -769.927702451636 -0.001160916748 -769.927743979716 -0.000041528081 -769.927754494441 -0.000010514725 -769.927792077726 -0.000037583285 -769.927792035633 0.000000042093 -769.927792333989 -0.000000298356 -769.927792397920 -0.000000063931 -769.927792407331 -0.000000009411 -769.927792407658 -0.000000000327 -769.927792407705 -0.000000000048 -769.927792407702 0.000000000003 -769.927792408 16 7.659515118687e+02 -4.227682317121e+03 1.474251069038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754430. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 4.69D+02 1.33D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 1.19D+02 2.65D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 3.71D-01 5.99D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 2.09D-04 1.40D-03. 63 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 2.19D-08 1.63D-05. 8 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 1.26D-12 9.61D-08. 2 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 7.15D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 505 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.951 -8.290 163.678 -15.157 -13.364 105.487 447.354 -9.292 355.987 -40.866 -51.159 167.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2451.100S Sat Nov 4 14:16:17 2017 -18.79095 -18.79095 -9.96580 -9.96580 -9.90864 -9.90864 -9.90590 -9.90589 -9.90560 -9.90560 -9.90544 -9.90537 -9.90377 -9.90377 -9.90223 -9.90223 -9.87679 -9.87678 -0.96768 -0.96768 -0.78189 -0.77465 -0.73337 -0.68749 -0.67789 -0.67771 -0.64916 -0.64266 -0.57389 -0.57324 -0.55686 -0.54915 -0.52923 -0.50542 -0.49142 -0.49135 -0.43490 -0.42921 -0.41466 -0.41301 -0.39687 -0.38985 -0.37997 -0.37652 -0.37576 -0.36597 -0.35544 -0.35298 -0.34876 -0.34661 -0.32968 -0.32913 -0.31393 -0.30534 -0.29822 -0.29633 -0.29147 -0.28562 -0.27984 -0.27246 -0.26757 -0.22712 -0.22676 -0.19612 -0.18631 -0.04003 -0.03844 -0.02757 -0.01865 0.03278 0.03306 0.08381 0.08412 0.09182 0.09473 0.10147 0.10450 0.10559 0.13117 0.13389 0.14122 0.14538 0.14743 0.15536 0.15620 0.16516 0.17089 0.17334 0.17963 0.18130 0.19238 0.19484 0.19783 0.20445 0.20449 0.20923 0.22586 0.22910 0.24053 0.24635 0.25743 0.26493 0.27244 0.28437 0.29659 0.30261 0.30764 0.31249 0.31765 0.33164 0.33380 0.33711 0.34278 0.34342 0.35190 0.35848 0.37226 0.37312 0.37878 0.38240 0.38889 0.39563 0.41146 0.41774 0.41802 0.42165 0.42385 0.42868 0.43765 0.44082 0.45096 0.45732 0.46945 0.47458 0.48520 0.49185 0.50155 0.50451 0.51296 0.51866 0.52300 0.54927 0.56935 0.59053 0.59278 0.60523 0.62467 0.62672 0.62976 0.65149 0.65339 0.68186 0.70284 0.70560 0.71773 0.72142 0.72873 0.74518 0.76766 0.78848 0.85769 0.86190 0.87349 0.87489 0.91438 0.91536 0.92608 0.93091 0.94869 0.96630 0.97315 0.97641 1.02331 1.03034 1.04700 1.05192 1.05486 1.06483 1.09176 1.11751 1.13145 1.15256 1.15435 1.16459 1.16483 1.18065 1.18317 1.23149 1.28327 1.30670 1.34683 1.37450 1.38873 1.45683 1.47770 1.50147 1.72376 1.72599 22.28071 22.36027 22.51790 22.53658 22.57622 22.57929 22.60050 22.63411 22.65203 22.65550 22.69204 22.70688 22.72358 22.72747 22.78229 22.78833 41.52069 41.52093 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.435926 -0.435925 -0.261757 -0.261719 0.580047 0.580105 -0.735237 -0.735247 -0.451239 -0.451278 -0.369077 -0.369117 -0.386609 -0.386604 -0.372425 -0.372423 0.275822 0.275822 0.212181 0.212167 0.238360 0.203901 0.226429 0.238374 0.203912 0.226425 0.231170 0.231171 0.228293 0.228292 0.216703 0.216703 0.247336 0.247336 0.352017 0.352016 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 O O C C C C C C C C C C C C C C C C -0.083909 -0.083909 -0.049577 -0.049552 0.580047 0.580105 -0.066547 -0.066536 -0.220069 -0.220107 -0.140784 -0.140825 -0.169906 -0.169901 -0.125089 -0.125088 0.275822 0.275822 0.00000 -1.53982646e-04 3.50282218e-05 -1.46919963e-05 2.70950935e+02 -8.28975144e+00 1.63678162e+02 -1.51570329e+01 -1.33640514e+01 1.05486696e+02 -11.3096 -4.9586 -0.0004 0.0003 0.0005 4.2034 23.1800 26.9652 44.5413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1799 26.9652 44.5412 45.9254 86.0306 163.8928 168.9993 186.7123 196.9188 231.2647 240.6797 256.5986 271.7402 347.1508 347.7248 364.3550 367.3113 391.5005 396.6102 410.3666 411.5004 461.7979 467.9707 487.4881 543.3093 543.6420 557.7010 633.3273 637.9782 709.5141 723.0494 734.2357 756.3153 803.5616 806.1084 813.2515 815.4919 833.8761 834.3366 856.3767 928.4701 929.3845 954.7850 955.4757 962.7649 997.2511 1001.9433 1008.0232 1014.1623 1062.5940 1091.4519 1102.4664 1105.2721 1135.9517 1141.4712 1147.7919 1177.6829 1178.8762 1208.5364 1216.8200 1243.0389 1246.2637 1246.3685 1285.8367 1292.2007 1311.6061 1328.8856 1346.9703 1387.4419 1387.6525 1390.9986 1393.6002 1426.1654 1427.3965 1473.8863 1473.9905 1477.6888 1478.8894 1502.2566 1502.7700 1596.3162 1596.4825 1624.7926 1625.8670 2958.4202 2975.6913 2979.6668 2979.8450 3071.4721 3072.4611 3087.6291 3088.5248 3106.3219 3106.3453 3122.3931 3122.8071 3132.2476 3132.2916 3165.8468 3165.8668 3581.5458 3581.6430 4.0154 4.3765 5.7296 3.4254 5.1322 6.3013 3.9737 3.1795 3.5068 1.2435 1.0851 3.8381 2.1817 1.1044 1.1135 4.1514 3.8624 3.8553 4.9834 2.8977 3.0094 3.6803 3.5123 3.7944 2.3781 2.5377 4.4640 6.9736 6.8459 4.0955 3.1324 3.3639 2.9302 1.7598 1.3479 2.3085 5.3460 1.6675 1.5766 2.2176 1.3920 1.3816 1.3631 1.3695 1.3288 2.6213 2.9592 2.1875 1.6437 1.9654 2.1159 1.4837 1.8264 1.8165 1.3882 1.4889 1.1067 1.1118 1.7961 1.9713 1.6624 2.7931 2.8242 1.3472 1.6207 1.2997 1.3216 1.4498 1.3408 1.4186 3.4455 3.2006 2.6646 2.6236 1.0577 1.0696 1.0460 1.0523 2.6484 2.7034 6.3829 6.2995 6.4760 6.5113 1.0816 1.0751 1.0361 1.0456 1.0985 1.0981 1.1001 1.0999 1.0874 1.0873 1.0891 1.0892 1.0959 1.0959 1.0951 1.0951 1.0660 1.0660 0.0013 0.0019 0.0067 0.0043 0.0224 0.0997 0.0669 0.0653 0.0801 0.0392 0.0370 0.1489 0.0949 0.0784 0.0793 0.3247 0.3070 0.3482 0.4619 0.2875 0.3002 0.4624 0.4532 0.5313 0.4136 0.4419 0.8180 1.6480 1.6417 1.2147 0.9649 1.0685 0.9875 0.6695 0.5161 0.8996 2.0947 0.6831 0.6466 0.9582 0.7070 0.7031 0.7321 0.7366 0.7257 1.5360 1.7503 1.3096 0.9961 1.3075 1.4851 1.0625 1.3146 1.3811 1.0657 1.1557 0.9044 0.9104 1.5456 1.7197 1.5134 2.5560 2.5849 1.3124 1.5944 1.3174 1.3751 1.5498 1.5207 1.6095 3.9278 3.6624 3.1931 3.1494 1.3538 1.3692 1.3457 1.3560 3.5215 3.5970 9.5831 9.4598 10.0729 10.1412 5.5773 5.6091 5.4198 5.4702 6.1057 6.1074 6.1790 6.1817 6.1819 6.1818 6.2562 6.2581 6.3351 6.3352 6.4668 6.4668 8.0563 8.0570 1.5134 1.2150 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