Gaussian 09 GINC-KIMIK2030 CBGUSER 000280294 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 391.9553999999998 0 1 AuxInfo=1/0/N:14,20,10,19,18,15,16,11,7,8,12,13,17,9,1,2,6,4,5,3/E:(6,7)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:36BrBrOOOO1CC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3;s4;s8;s1s9;s2s9;s10;s12;s13;s5s6s11;s15s16;s5;s19;s7;s7;s10;s10;s11;s14;s14;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11368.inp" -scrdir="/scratch/" chk=000280294.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280294 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 79 79 16 16 16 16 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 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 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 1 2 3 3 4 4 5 5 6 7 7 7 8 9 9 10 10 10 11 11 12 13 14 14 14 15 15 16 16 18 19 19 19 20 20 20 12 13 7 9 8 10 17 19 17 8 21 22 11 12 13 14 23 24 17 25 15 16 26 27 28 18 29 18 30 31 20 32 33 34 35 36 1.9013 1.8975 1.4432 1.3735 1.3496 1.4775 1.3826 1.4607 1.2182 1.5236 1.1043 1.115 1.3483 1.4197 1.4024 1.5125 1.1048 1.1035 1.4478 1.1082 1.3907 1.4034 1.0978 1.0983 1.0984 1.4017 1.0934 1.3929 1.0939 1.0895 1.5155 1.1045 1.1052 1.0977 1.1003 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 17 3 3 3 8 8 21 4 4 7 3 3 12 4 4 4 14 14 23 8 8 17 1 1 9 2 2 9 10 10 10 26 26 27 12 12 18 13 13 18 5 5 6 15 15 16 5 5 5 20 20 32 19 19 19 34 34 35 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 19 8 21 22 21 22 22 7 11 11 12 13 13 14 23 24 23 24 24 17 25 25 9 15 15 9 16 16 26 27 28 27 28 28 18 29 29 18 30 30 6 11 11 16 31 31 20 32 33 32 33 33 34 35 36 35 36 36 122.1468 121.6384 117.7959 110.6042 112.4089 100.4527 113.3671 110.026 109.2096 105.1696 132.8858 121.8885 111.7165 129.0641 119.1424 102.5154 107.7492 107.9717 113.8803 113.9007 110.2081 130.8043 116.409 112.7652 120.3503 119.0726 120.5765 123.3133 116.8475 119.8161 110.7143 111.7392 111.6445 107.8306 107.8697 106.8391 119.7602 120.414 119.8249 120.5487 119.8261 119.6238 120.1742 108.3771 131.4464 120.1473 119.7448 120.1072 109.7744 108.7911 100.7961 112.5728 113.2179 110.9831 111.374 110.9482 111.5858 107.0643 107.9804 107.6869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 10 10 8 8 8 19 19 17 17 17 3 3 21 21 22 22 4 4 7 7 3 3 13 13 3 3 12 12 4 4 4 23 23 23 24 24 24 8 8 25 25 1 1 9 9 2 2 9 9 12 12 29 29 13 13 30 30 5 5 5 32 32 32 33 33 33 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 7 7 7 9 9 8 8 10 10 10 17 17 19 19 19 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 8 21 22 12 13 7 11 14 23 24 6 11 20 32 33 4 11 4 11 4 11 17 25 17 25 1 15 1 15 2 16 2 16 26 27 28 26 27 28 26 27 28 5 6 5 6 18 29 18 29 18 30 18 30 16 31 16 31 15 31 15 31 34 35 36 34 35 36 34 35 36 96.3683 -31.4647 -147.4397 152.3887 -30.8777 -178.5084 -1.2849 179.6423 -59.9295 59.0912 2.2714 -178.2202 78.9403 -44.6469 -161.3875 -157.8806 24.5151 -30.5734 151.8223 92.0398 -85.5645 3.5585 -178.2742 -179.5979 -1.4306 -2.583 177.139 -179.6797 0.0423 0.9242 -177.2678 177.4496 -0.7424 178.1162 -61.6707 57.917 62.0263 -177.7606 -58.173 -65.5198 54.6933 174.281 -177.4517 1.9814 4.3285 -176.2385 -179.5158 0.1471 0.7587 -179.5785 -177.6586 1.908 0.648 -179.7854 -0.8604 179.4336 179.4747 -0.2312 0.1584 179.8633 -179.409 0.2959 50.0221 -69.1377 170.7751 171.3648 52.2049 -67.8823 -61.7437 179.0964 59.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 216 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= 11325 NPrTT= 56383 LenC2= 10042 LenP2D= 31551. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 234 RedAO= T EigKep= 6.50D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00373 0.00478 0.00543 0.00596 0.00827 0.00867 0.01280 0.01701 0.01810 0.01990 0.02027 0.02046 0.02102 0.02105 0.02126 0.02141 0.02162 0.02212 0.02306 0.02511 0.03331 0.05135 0.05380 0.05573 0.05653 0.05661 0.05726 0.05808 0.05869 0.06568 0.07044 0.07324 0.11149 0.11491 0.11588 0.13446 0.13770 0.14124 0.15113 0.15935 0.15986 0.15990 0.16001 0.16003 0.16017 0.16034 0.16060 0.16140 0.17491 0.18229 0.20805 0.21980 0.22105 0.22347 0.22680 0.23398 0.23451 0.23792 0.24284 0.24920 0.25056 0.25332 0.25959 0.26413 0.27325 0.29483 0.30730 0.31184 0.32032 0.32600 0.33119 0.33149 0.33194 0.33239 0.33481 0.33648 0.33773 0.33875 0.33897 0.33985 0.34078 0.34238 0.34367 0.34433 0.34704 0.34882 0.36759 0.38748 0.40274 0.41496 0.42548 0.45618 0.46014 0.46124 0.47241 0.49578 0.52548 0.54980 0.56771 0.89701 1.11735 RFO step: Lambda=-7.54352861D-09. 1 2 3 0.00189953 0.00000211 0.00000000 0.00000073 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.69420 3.69266 2.79512 2.64591 2.61241 2.82815 2.66573 2.81756 2.38888 2.87096 2.09247 2.09512 2.59369 2.68539 2.68449 2.88037 2.08082 2.09367 2.76945 2.06556 2.66289 2.66341 2.08908 2.08578 2.08547 2.66966 2.06616 2.66940 2.06611 2.06791 2.89571 2.08701 2.08281 2.08568 2.08421 2.09039 2.01135 2.12578 2.02872 1.91110 1.92200 1.91411 1.89822 1.91929 1.89903 1.86007 2.29595 2.12687 2.11207 2.11595 2.05245 1.85442 1.89591 1.87799 1.98147 1.95967 1.89061 2.27065 2.00494 2.00413 2.07584 2.08318 2.12407 2.07777 2.08232 2.12301 1.90977 1.94552 1.93213 1.89331 1.88778 1.89400 2.08083 2.09542 2.10693 2.08190 2.09438 2.10690 2.12490 1.89972 2.25760 2.10411 2.08956 2.08950 1.93237 1.89953 1.80916 1.93953 1.95412 1.92446 1.93404 1.93138 1.91741 1.90034 1.89043 1.88917 -2.98006 1.21670 -0.87259 1.60835 -1.61428 -2.71926 0.39611 2.87537 -1.27004 0.77313 0.04684 -3.05158 1.50146 -0.63522 -2.68341 -2.90360 0.26109 -0.80263 2.36207 1.27526 -1.84323 0.20175 -3.03512 -2.96944 0.07688 -0.06333 3.06325 -3.12674 -0.00017 0.06515 -3.06262 3.12838 0.00061 3.13167 -1.05734 1.05270 1.04900 -3.14001 -1.02996 -1.10294 0.99124 3.10128 -2.96966 0.21942 0.26717 -2.82694 3.12793 -0.00906 0.00142 -3.13557 -3.13003 0.00848 -0.00230 3.13621 -0.00313 -3.13835 3.13383 -0.00139 0.00356 3.13878 -3.13493 0.00030 0.97099 -1.13886 3.05928 3.08416 0.97431 -1.11074 -1.03845 3.13489 1.04984 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00215 0.00216 0.00219 -0.00031 -0.00016 0.00029 0.00015 -0.00054 -0.00060 -0.00062 0.00010 0.00015 0.00004 0.00001 0.00002 0.00019 0.00032 0.00012 0.00024 0.00014 0.00026 0.00012 0.00017 -0.00003 0.00001 0.00008 0.00013 -0.00006 -0.00002 -0.00003 -0.00015 0.00011 -0.00001 0.00002 0.00000 0.00001 0.00011 0.00009 0.00010 0.00013 0.00011 0.00012 -0.00015 -0.00009 -0.00019 -0.00013 0.00006 0.00003 0.00002 -0.00002 -0.00008 -0.00006 0.00004 0.00006 0.00002 -0.00007 0.00005 -0.00004 -0.00004 0.00005 -0.00007 0.00002 -0.00010 -0.00009 -0.00010 -0.00006 -0.00005 -0.00006 -0.00010 -0.00009 -0.00010 3.69420 3.69266 2.79507 2.64587 2.61243 2.82819 2.66572 2.81757 2.38888 2.87096 2.09246 2.09513 2.59369 2.68539 2.68450 2.88038 2.08081 2.09364 2.76948 2.06555 2.66289 2.66340 2.08908 2.08578 2.08547 2.66966 2.06616 2.66940 2.06611 2.06791 2.89572 2.08701 2.08280 2.08568 2.08421 2.09040 2.01141 2.12572 2.02868 1.91113 1.92191 1.91414 1.89824 1.91929 1.89903 1.86010 2.29594 2.12685 2.11204 2.11600 2.05244 1.85442 1.89585 1.87806 1.98146 1.95971 1.89058 2.27061 2.00495 2.00416 2.07585 2.08319 2.12405 2.07772 2.08234 2.12304 1.90977 1.94550 1.93215 1.89331 1.88778 1.89401 2.08086 2.09540 2.10692 2.08189 2.09438 2.10692 2.12491 1.89973 2.25758 2.10409 2.08956 2.08952 1.93239 1.89955 1.80917 1.93953 1.95410 1.92444 1.93403 1.93137 1.91743 1.90034 1.89043 1.88918 -2.97792 1.21886 -0.87041 1.60803 -1.61445 -2.71897 0.39626 2.87484 -1.27063 0.77250 0.04694 -3.05143 1.50149 -0.63521 -2.68339 -2.90341 0.26141 -0.80251 2.36231 1.27540 -1.84297 0.20187 -3.03496 -2.96947 0.07689 -0.06324 3.06337 -3.12681 -0.00019 0.06512 -3.06277 3.12849 0.00060 3.13168 -1.05734 1.05271 1.04911 -3.13991 -1.02986 -1.10281 0.99135 3.10140 -2.96981 0.21933 0.26698 -2.82707 3.12800 -0.00903 0.00144 -3.13559 -3.13011 0.00842 -0.00225 3.13627 -0.00311 -3.13843 3.13388 -0.00144 0.00351 3.13883 -3.13499 0.00032 0.97089 -1.13894 3.05918 3.08410 0.97426 -1.11080 -1.03855 3.13480 1.04974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.007842 0.001900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.895453e-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 R35 R36 1 2 3 3 4 4 5 5 6 7 7 7 8 9 9 10 10 10 11 11 12 13 14 14 14 15 15 16 16 18 19 19 19 20 20 20 12 13 7 9 8 10 17 19 17 8 21 22 11 12 13 14 23 24 17 25 15 16 26 27 28 18 29 18 30 31 20 32 33 34 35 36 1.9549 1.9541 1.4791 1.4002 1.3824 1.4966 1.4106 1.491 1.2641 1.5192 1.1073 1.1087 1.3725 1.421 1.4206 1.5242 1.1011 1.1079 1.4655 1.093 1.4091 1.4094 1.1055 1.1037 1.1036 1.4127 1.0934 1.4126 1.0933 1.0943 1.5323 1.1044 1.1022 1.1037 1.1029 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 17 3 3 3 8 8 21 4 4 7 3 3 12 4 4 4 14 14 23 8 8 17 1 1 9 2 2 9 10 10 10 26 26 27 12 12 18 13 13 18 5 5 6 15 15 16 5 5 5 20 20 32 19 19 19 34 34 35 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 19 8 21 22 21 22 22 7 11 11 12 13 13 14 23 24 23 24 24 17 25 25 9 15 15 9 16 16 26 27 28 27 28 28 18 29 29 18 30 30 6 11 11 16 31 31 20 32 33 32 33 33 34 35 36 35 36 36 115.2416 121.7984 116.2371 109.4977 110.1222 109.6706 108.76 109.9674 108.8064 106.5744 131.5483 121.8606 121.0127 121.2348 117.5969 106.2505 108.6279 107.6008 113.53 112.2807 108.3238 130.0986 114.8744 114.8282 118.937 119.3575 121.7 119.0473 119.3083 121.6398 109.4219 111.4698 110.7031 108.4789 108.1617 108.5184 119.2226 120.0586 120.7182 119.284 119.9992 120.7165 121.748 108.8457 129.3508 120.5564 119.7232 119.7194 110.7167 108.8348 103.6574 111.1268 111.9631 110.2634 110.8123 110.6598 109.8595 108.8815 108.3135 108.2415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 10 10 8 8 8 19 19 17 17 17 3 3 21 21 22 22 4 4 7 7 3 3 13 13 3 3 12 12 4 4 4 23 23 23 24 24 24 8 8 25 25 1 1 9 9 2 2 9 9 12 12 29 29 13 13 30 30 5 5 5 32 32 32 33 33 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 7 7 7 9 9 8 8 10 10 10 17 17 19 19 19 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 8 21 22 12 13 7 11 14 23 24 6 11 20 32 33 4 11 4 11 4 11 17 25 17 25 1 15 1 15 2 16 2 16 26 27 28 26 27 28 26 27 28 5 6 5 6 18 29 18 29 18 30 18 30 16 31 16 31 15 31 15 31 34 35 36 34 35 36 34 35 -170.7451 69.7119 -49.9959 92.1514 -92.4916 -155.8021 22.6954 164.7468 -72.7678 44.2968 2.6837 -174.8424 86.0271 -36.3955 -153.7479 -166.3643 14.9596 -45.9872 135.3367 73.067 -105.6091 11.5592 -173.8996 -170.1364 4.4048 -3.6285 175.511 -179.1491 -0.0097 3.7327 -175.4752 179.2428 0.0349 179.4313 -60.5813 60.3155 60.1032 -179.9093 -59.0125 -63.1938 56.7937 177.6905 -170.1491 12.5716 15.3077 -161.9716 179.2175 -0.5189 0.0815 -179.6548 -179.3374 0.4857 -0.1315 179.6916 -0.1793 -179.8144 179.5553 -0.0799 0.2038 179.839 -179.618 0.0172 55.6339 -65.2516 175.2838 176.7095 55.8241 -63.6405 -59.4986 179.6159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 391.9553999999998 AuxInfo=1/0/N:14,20,10,19,18,15,16,11,7,8,12,13,17,9,1,2,6,4,5,3/E:(6,7)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:36BrBrOOOO1CC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3;s4;s8;s1s9;s2s9;s10;s12;s13;s5s6s11;s15s16;s5;s19;s7;s7;s10;s10;s11;s14;s14;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.794506 0.000000 2.912265 3.350650 0.000000 6.418707 3.144838 3.531031 0.000000 6.529224 5.336567 4.691578 4.509297 0.000000 7.687816 4.757125 5.176646 3.322052 2.255752 0.000000 4.207841 3.128164 1.443159 2.284505 4.756730 4.642130 0.000000 5.281783 3.010649 2.439564 1.349649 3.616971 3.137199 1.523564 0.000000 2.891059 2.913805 1.373517 4.276728 5.342138 5.833304 2.465498 3.331522 0.000000 7.739252 3.924794 4.855929 1.477495 4.490838 2.661615 3.716202 2.469126 5.539848 0.000000 5.298287 3.620639 2.801639 2.473132 2.295559 2.431998 2.511899 1.348326 3.647275 3.054326 0.000000 1.901302 4.220720 2.311941 5.635621 6.165601 7.009405 3.633188 4.610635 1.419681 6.916039 4.754610 0.000000 4.194673 1.897543 2.506166 4.268772 5.649501 5.792893 3.089733 3.610073 1.402361 5.361087 4.009235 2.433348 0.000000 8.722866 4.561094 5.834572 2.332187 6.000474 4.078424 4.539338 3.634550 6.444831 1.512476 4.476947 7.841426 6.146321 0.000000 2.849347 4.704680 3.613704 6.693890 7.111334 7.960890 4.853330 5.749513 2.440964 7.911936 5.864999 1.390725 2.810187 8.786688 0.000000 4.692841 2.824073 3.742918 5.603266 6.684808 6.931473 4.465941 4.994146 2.427579 6.610378 5.292126 2.791635 1.403370 7.326687 2.422012 0.000000 6.556507 4.416279 4.212729 3.215323 1.382565 1.218153 3.913441 2.542682 4.920951 3.112404 1.447759 5.993508 5.082761 4.623549 6.994030 6.247545 0.000000 4.165133 4.144225 4.170238 6.678048 7.346518 7.928355 5.187419 5.906917 2.808715 7.778399 6.092544 2.415388 2.428334 8.558258 1.401696 1.392925 7.106797 0.000000 7.884593 6.445062 6.138666 5.637117 1.460675 2.687046 6.169738 4.929497 6.713383 5.298537 3.668420 7.508524 6.899182 6.752536 8.359494 7.834236 2.434855 8.512508 0.000000 8.415905 6.302872 6.644872 6.119234 2.434768 3.145938 6.749716 5.498628 6.940879 5.693644 4.326400 7.747384 6.853188 7.081317 8.389992 7.590525 3.116886 8.322686 1.515487 0.000000 4.686754 2.820477 2.125417 2.410112 5.673714 5.274066 1.104344 2.208050 2.665195 3.865626 3.396165 3.866532 2.954162 4.359968 4.919685 4.242584 4.710192 5.068207 7.045124 7.494461 0.000000 4.199787 4.235533 1.977334 2.827114 5.127114 5.129534 1.115018 2.174399 3.217299 4.198591 3.012447 4.115462 4.080512 4.946125 5.435155 5.412277 4.376318 5.975432 6.541025 7.324752 1.809182 0.000000 7.869281 3.551796 5.011968 2.097335 4.163291 2.231393 4.098778 2.752755 5.488624 1.104800 3.039419 6.867585 5.113750 2.204787 7.736406 6.248108 2.827720 7.467757 4.842835 4.970422 4.262588 4.779162 0.000000 7.948334 4.808918 5.176470 2.099261 4.111197 2.299522 4.082678 2.750177 6.043275 1.103523 3.018258 7.348918 6.060901 2.204038 8.439262 7.359858 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4.802948 5.476708 4.471754 4.700905 0.000000 5.925027 7.322380 5.019458 2.114249 4.179526 2.977638 3.920747 2.696933 6.191549 1.107924 3.023418 6.683537 7.237527 2.198021 8.022902 8.494394 3.081753 8.832880 5.035774 6.090309 4.415317 3.939598 1.790823 0.000000 3.748938 5.029506 2.303428 3.413517 2.424215 3.348918 2.652535 2.083422 3.569567 4.167251 1.093047 4.156096 4.685109 5.580690 5.534174 5.945278 2.165134 6.292638 3.898401 4.520221 3.556187 3.244146 4.255391 3.974111 0.000000 8.141026 8.597561 6.956173 3.389129 6.422928 4.575233 5.616787 4.611910 8.034144 2.160090 5.268795 8.657099 8.838587 1.105494 9.904649 10.065428 5.195493 10.543555 7.005895 7.863667 5.663973 5.615181 2.548035 2.553193 6.304816 0.000000 6.968191 7.564647 5.943441 2.679194 6.578621 5.095625 4.500862 3.913276 6.818703 2.184727 4.908958 7.353602 7.595116 1.103745 8.500205 8.712217 5.334823 9.113867 7.491063 8.389423 4.495592 4.274952 3.123259 2.543040 5.808894 1.792723 0.000000 7.895967 7.260976 6.175715 2.665463 6.583243 4.663668 4.794234 4.038195 7.177768 2.174968 4.989737 8.003297 7.747456 1.103581 9.188820 8.965001 5.205363 9.615856 7.345827 7.962871 4.524104 4.964575 2.559868 3.111470 5.997917 1.789010 1.791616 0.000000 3.012021 5.867519 4.626338 7.594554 8.373489 9.382243 5.404611 6.643778 3.457532 8.792439 6.916434 2.173605 3.913561 9.553241 1.093365 3.447113 8.275087 2.183866 9.805975 10.423498 5.888008 4.962166 9.463832 8.556121 6.179411 10.490743 9.062866 9.906066 0.000000 5.866902 3.009416 4.628034 7.552428 9.147380 9.524199 5.410181 6.799132 3.456361 9.039488 7.346840 3.912154 2.173197 9.667799 3.447102 1.093340 8.691314 2.183702 10.519623 10.615382 5.122840 5.626531 9.477675 9.328818 6.823804 10.758530 9.412955 9.534569 4.355661 0.000000 5.090683 5.089284 5.337744 8.460055 9.702360 10.453477 6.173741 7.601308 3.939944 9.852793 8.043386 3.426304 3.426977 10.508879 2.173990 2.173825 9.447325 1.094290 11.132405 11.477271 6.245474 5.999103 10.449071 9.879758 7.364055 11.551520 10.073269 10.609040 2.513814 2.513572 0.000000 7.644637 8.875507 6.649254 5.530541 2.122721 2.409983 6.498426 5.109218 7.982593 4.965789 3.996717 8.522300 9.004791 6.313919 9.897513 10.319733 2.582830 10.714745 1.104396 2.188081 7.169270 7.010765 4.296390 4.606029 4.427078 6.329030 7.035432 6.849084 10.422130 11.125526 11.779149 0.000000 7.173440 9.050516 6.647721 6.454102 2.052773 3.736363 6.846727 5.689700 7.838242 6.166366 4.374419 8.179794 8.921328 7.611665 9.470121 10.123333 3.289193 10.363602 1.102178 2.196864 7.671157 7.305992 5.688426 5.657994 4.360665 7.746596 8.178779 8.210081 9.884590 10.974118 11.374080 1.810425 0.000000 7.694612 7.966600 6.321837 6.703927 2.719718 4.030075 6.798436 5.817265 7.475853 6.789420 4.542305 8.125996 8.232686 8.263215 9.345382 9.438960 3.635148 9.938943 2.183583 1.103694 7.400012 7.567842 6.144475 6.663010 4.390138 8.595308 8.937918 8.563370 9.951952 10.107916 10.934212 3.105149 2.549307 0.000000 8.162702 7.827271 6.370935 5.862006 2.793209 2.880004 6.493833 5.294963 7.673221 5.752246 4.221052 8.509264 8.374693 7.115364 9.816741 9.699105 3.047526 10.348590 2.181070 1.102918 6.929817 7.323243 4.916792 5.818639 4.495504 7.365665 7.933946 7.304567 10.519932 10.324679 11.398369 2.512389 3.108979 1.795112 0.000000 8.998408 9.382904 7.683377 7.308827 3.442573 4.136822 7.901031 6.689428 8.937795 7.033945 5.471472 9.594344 9.744913 8.408080 10.878475 11.012621 4.209480 11.526383 2.173340 1.106189 8.471426 8.624345 6.230150 6.886552 5.600766 8.517353 9.202889 8.732979 11.467415 11.692840 12.550254 2.551560 2.540225 1.791380 1.789939 0.000000 0.2260997 0.1183266 0.1022030 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= 228 228 228 228 228 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 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 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 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 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 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 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= 11325 NPrTT= 56383 LenC2= 9694 LenP2D= 30119. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 234 RedAO= T EigKep= 6.93D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -869.223191501802 -869.229560360895 -0.006368859093 -869.476306636714 -0.246746275819 -869.435149749319 0.041156887395 -869.582790594566 -0.147640845248 -869.595111753768 -0.012321159202 -869.596153878066 -0.001042124298 -869.596538941709 -0.000385063643 -869.596555865697 -0.000016923988 -869.596557072477 -0.000001206780 -869.596557411195 -0.000000338718 -869.596557438453 -0.000000027258 -869.596557440033 -0.000000001580 -869.596557440544 -0.000000000510 -869.596557440587 -0.000000000044 -869.596557440616 -0.000000000029 -869.596557441 16 8.488427289657e+02 -4.994390049793e+03 1.789227300838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675778. IVT= 185698 IEndB= 185698 NGot= 939524096 MDV= 561337139 LenX= 561337139 LenY= 561281942 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.11406962e-01 -2.50028071e-01 -4.92484819e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 8 8 8 8 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 0.001598420 0.006877087 0.016270610 0.007579683 -0.017323307 -0.015609308 0.001700556 0.003848049 0.003774962 0.001193714 -0.010419452 0.001591550 -0.012166125 0.019490499 0.010740416 0.038645433 -0.045104810 -0.027870359 0.005503765 0.005072573 0.018365282 -0.021855201 -0.009720599 0.012264242 -0.000705666 0.009886914 0.011783971 -0.003991025 -0.009369736 -0.000043361 0.000717127 0.027372589 0.004108748 -0.004007406 -0.001922477 -0.013419706 -0.008853919 0.008191090 -0.002459461 0.004259240 -0.009247904 -0.002200149 -0.008858575 0.010581309 -0.000187675 -0.001846205 -0.005072282 -0.010709794 -0.020491731 0.031677480 0.017556629 -0.006495981 0.005269578 -0.004906020 0.004216439 0.005731401 0.006676177 -0.000241907 -0.003020334 -0.009509152 0.004797158 -0.001089671 -0.001293762 0.001813796 -0.007594961 -0.005330398 0.002599440 -0.004327794 0.003635107 0.000351894 -0.002963168 -0.004192737 0.000565762 -0.010277156 -0.001388739 0.004035779 -0.002415410 -0.002028270 0.000585177 0.000232485 0.004505697 -0.002700980 0.001446837 -0.003532426 0.000080965 0.000160863 0.001074742 0.000969070 -0.001006124 0.000143305 -0.001720560 0.001003255 -0.002276730 0.002274825 0.000913382 -0.001645799 0.005991927 -0.001378884 -0.003950460 -0.002427032 0.004622475 0.001110109 0.000625021 -0.002556301 0.000397926 0.006257122 0.002432504 -0.001445164 0.045104810 0.010346069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -869.624885514140 -869.625207375173 -0.000321861032 -869.625193675903 0.000013699269 -869.625210684505 -0.000017008602 -869.625210842179 -0.000000157673 -869.625211087654 -0.000000245475 -869.625211108349 -0.000000020695 -869.625211108692 -0.000000000344 -869.625211108781 -0.000000000088 -869.625211108804 -0.000000000024 -869.625211109 10 8.477846279739e+02 -4.865928205778e+03 1.725697756133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675778. IVT= 185698 IEndB= 185698 NGot= 939524096 MDV= 561337139 LenX= 561337139 LenY= 561281942 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21496 0.78708 1.22393 1.35184 1.07823 0.40085 0.53707 0.29835 0.01901 0.02352 0.01887 1.21496 0.78707 1.33915 1.25648 1.05789 0.49059 0.46219 0.28405 0.02146 0.01808 0.01786 1.13231 0.85940 0.93950 0.92294 1.04718 1.05068 1.33820 0.28754 0.25893 0.44380 1.13233 0.85938 0.94533 0.89673 1.16120 1.04002 1.22983 0.33526 0.23440 0.42990 1.13242 0.85926 0.95133 0.90744 1.04317 1.11288 1.25105 0.24635 0.30229 0.47113 1.13250 0.85920 0.97040 0.86433 1.21272 1.12858 1.04282 0.37040 0.31691 0.39214 1.17440 0.81403 0.74604 0.67808 0.91427 0.72861 0.95114 0.11798 0.06136 0.18615 1.17453 0.81396 0.77961 0.31329 0.92932 0.78344 0.78243 -0.03474 -0.03996 0.18762 1.17438 0.81394 0.76600 0.28657 0.78179 0.85712 0.90923 0.03248 0.05997 -0.24429 1.17445 0.81417 0.75244 0.61865 0.78278 0.87726 0.91339 0.09504 0.05341 0.15913 1.17422 0.81410 0.73994 0.52279 0.87825 0.94884 0.84139 0.03576 0.16086 0.28641 1.17452 0.81392 0.74316 0.71825 0.87704 0.85249 0.79995 0.10567 0.21742 0.04402 1.17452 0.81392 0.74325 0.72127 0.91569 0.81732 0.79699 0.12410 0.22324 0.02264 1.17422 0.81434 0.72521 0.69081 0.92307 0.86798 0.92966 0.20807 0.12625 0.22516 1.17439 0.81410 0.75638 0.51952 0.87853 0.81523 0.92113 0.00200 0.19998 0.11549 1.17439 0.81410 0.75654 0.51784 0.88982 0.80370 0.92115 0.05418 0.14663 0.11664 1.17463 0.81394 0.80202 0.23975 0.91225 0.78793 0.74541 0.06659 0.03655 0.16479 1.17441 0.81416 0.75709 0.52577 0.92108 0.80437 0.88073 0.16623 0.19276 -0.00603 1.17444 0.81420 0.75033 0.60151 0.67668 0.97729 0.92107 0.06647 0.16762 0.11152 1.17424 0.81440 0.72827 0.67235 0.91932 0.93383 0.86288 0.20770 0.23205 0.12070 0.50753 0.23548 0.50928 0.24211 0.50627 0.21090 0.51425 0.27858 0.50154 0.22075 0.50652 0.27995 0.50927 0.26832 0.50834 0.25967 0.51114 0.23320 0.51115 0.23271 0.51325 0.24234 0.51039 0.26083 0.51628 0.26423 0.50864 0.26327 0.50841 0.24279 0.50755 0.28019 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 Br Br O O O O 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 0.046294 0.050225 -0.280468 -0.264373 -0.277318 -0.290005 -0.372065 0.310510 0.562803 -0.240719 -0.402569 -0.346445 -0.352930 -0.684765 -0.196749 -0.194988 0.256130 -0.230572 -0.261139 -0.665735 0.256995 0.248612 0.282834 0.207179 0.277716 0.213531 0.222402 0.231989 0.255660 0.256136 0.244413 0.228776 0.219490 0.228087 0.248799 0.212260 0.00000 -9.15746070e-01 -2.78848222e-02 6.11514823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3276 -0.0709 1.5543 2.7998 -111.1474 -130.8670 -134.7156 -3.7821 3.0653 -3.5862 14.4292 -5.2903 -9.1389 -3.7821 3.0653 -3.5862 10.9697 -111.7493 -19.1715 23.4006 62.1441 -6.3260 24.4794 -36.7853 8.2209 -15.4801 -6936.6799 -2792.0921 -1888.5549 693.3933 -175.0497 695.5059 13.3019 -244.4942 63.2264 -1638.8518 -1608.4547 -771.3136 -12.8868 -78.1857 239.4038 0 -869.6252111 7.92E-9 8.09E-6 10.7277937,-3.9332101,-6.7945836,-2.8119228,2.2789987,-2.6662312 C01 [X(C14H16Br2O4)] -0.9157461 -0.0278848 0.6115148 @ 0.000001412 0.000002418 0.000003482 0.000000380 0.000001116 0.000004667 -0.000018877 -0.000026353 0.000013555 -0.000015077 -0.000004987 -0.000010443 -0.000007967 -0.000001986 -0.000001488 0.000001387 -0.000002153 -0.000006161 0.000004140 0.000025873 -0.000003344 0.000005726 -0.000006169 -0.000006767 0.000029517 0.000004478 -0.000000311 0.000010061 0.000005663 0.000025543 -0.000012363 0.000008503 -0.000003697 0.000011008 -0.000000597 0.000006145 -0.000025769 0.000012433 -0.000002232 -0.000002107 -0.000003504 -0.000003907 0.000002389 -0.000002423 -0.000006949 0.000006814 -0.000004584 0.000004610 0.000014519 0.000004799 0.000005573 -0.000004377 0.000011128 0.000006433 -0.000003080 -0.000005785 -0.000007347 0.000004326 -0.000003771 -0.000007145 -0.000000873 0.000004318 -0.000000253 -0.000002507 0.000002672 0.000003092 -0.000009172 -0.000000974 -0.000000454 0.000006252 -0.000006351 -0.000011231 -0.000000166 -0.000002389 0.000003638 -0.000001440 -0.000001258 0.000000921 -0.000002142 0.000001474 0.000001113 -0.000002564 -0.000002166 -0.000000152 0.000004008 0.000003853 0.000005005 -0.000000342 0.000002479 0.000004890 0.000001853 0.000002223 0.000008616 0.000003018 -0.000003713 -0.000003457 0.000003367 -0.000005911 -0.000007364 -0.000001351 -0.000002524 -0.000004272 -0.000001198 -0.000003321 -0.000002814 0.000001197 -0.000002515 -0.000007494 391.9553999999998 AuxInfo=1/0/N:14,20,10,19,18,15,16,11,7,8,12,13,17,9,1,2,6,4,5,3/E:(6,7)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:36BrBrOOOO1CC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3;s4;s8;s1s9;s2s9;s10;s12;s13;s5s6s11;s15s16;s5;s19;s7;s7;s10;s10;s11;s14;s14;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000280294 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H16Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 391.9553999999998 0 1 AuxInfo=1/0/N:14,20,10,19,18,15,16,11,7,8,12,13,17,9,1,2,6,4,5,3/E:(6,7)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:36BrBrOOOO1CC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3;s4;s8;s1s9;s2s9;s10;s12;s13;s5s6s11;s15s16;s5;s19;s7;s7;s10;s10;s11;s14;s14;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12682.inp" -scrdir="/scratch/" chk=000280294-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000280294 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 79 79 16 16 16 16 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 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 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| 0.000274 0.000048 0.079212 0.028598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.471700e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1422.8205683394 234 534 234 73 73 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 0 391.9553999999998 AuxInfo=1/0/N:14,20,10,19,18,15,16,11,7,8,12,13,17,9,1,2,6,4,5,3/E:(6,7)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:36BrBrOOOO1CC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3;s4;s8;s1s9;s2s9;s10;s12;s13;s5s6s11;s15s16;s5;s19;s7;s7;s10;s10;s11;s14;s14;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.822247 0.000000 3.131585 3.138671 0.000000 5.443598 5.367509 3.617367 0.000000 5.705973 7.123430 4.708003 4.549922 0.000000 6.791558 7.054877 5.120831 3.328409 2.337648 0.000000 3.668233 3.682073 1.479113 2.327541 4.827755 4.641407 0.000000 4.402277 4.712116 2.448658 1.382428 3.676394 3.159754 1.519245 0.000000 2.920478 2.920957 1.400153 4.752539 5.980922 6.518625 2.431972 3.729399 0.000000 6.373135 6.822237 4.937816 1.496591 4.545522 2.913730 3.728260 2.516199 6.128401 0.000000 4.426526 5.276577 2.766924 2.512337 2.339505 2.468850 2.528493 1.372520 4.136887 3.123619 0.000000 1.954884 4.239479 2.455623 5.570705 6.481635 7.303346 3.321160 4.543020 1.421048 6.823803 4.838233 0.000000 4.239061 1.954072 2.457895 5.538751 7.041168 7.405144 3.326538 4.669661 1.420571 7.001642 5.180267 2.430579 0.000000 7.335087 7.535083 5.985405 2.416555 6.061261 4.306233 4.604447 3.724262 7.020915 1.524225 4.573581 7.695271 7.774725 0.000000 2.916896 4.774211 3.749285 6.862236 7.835055 8.703701 4.591674 5.904324 2.471744 8.147094 6.240804 1.409140 2.820227 8.922622 0.000000 4.773624 2.915677 3.750473 6.836198 8.308087 8.790127 4.595541 6.003237 2.470845 8.298191 6.511976 2.818844 1.409418 8.992136 2.453618 0.000000 5.659384 6.443775 4.177296 3.241792 1.410643 1.264139 3.936566 2.573479 5.553530 3.240102 1.465532 6.237184 6.545482 4.757130 7.636235 7.892378 0.000000 4.239203 4.238460 4.243734 7.405516 8.649928 9.360247 5.104038 6.517340 2.845659 8.798789 6.954674 2.434178 2.435063 9.503630 1.412723 1.412585 8.361736 0.000000 7.126896 8.381824 6.156955 5.675851 1.490989 2.748090 6.246684 4.996628 7.435894 5.390048 3.724892 7.949143 8.442896 6.839384 9.286425 9.716279 2.464265 10.087929 0.000000 7.985554 8.321345 6.578515 6.350317 2.487478 3.338718 6.818617 5.649519 7.837143 6.214817 4.417541 8.517666 8.648841 7.642893 9.809485 9.924533 3.234484 10.445370 1.532343 0.000000 4.594304 3.140583 2.130902 2.464943 5.622370 5.097828 1.107286 2.148539 2.794498 3.959525 3.309984 3.886452 3.225724 4.584465 4.982135 4.480828 4.596239 5.217150 6.971358 7.398134 0.000000 3.178025 4.417946 2.126258 2.700252 5.370584 5.270983 1.108690 2.165104 2.644512 3.935583 3.158344 3.092520 3.673104 4.628796 4.295476 4.734580 4.546881 4.981116 6.809794 7.559606 1.801885 0.000000 7.006290 7.034522 5.313231 2.122503 4.180011 2.144837 4.277908 2.895261 6.607088 1.101122 3.162619 7.412149 7.422006 2.208128 8.769945 8.778505 2.848600 9.373308 4.802949 5.476709 4.471754 4.700905 0.000000 5.925027 7.322380 5.019458 2.114249 4.179525 2.977638 3.920747 2.696932 6.191548 1.107924 3.023418 6.683537 7.237526 2.198022 8.022902 8.494394 3.081753 8.832880 5.035774 6.090309 4.415317 3.939598 1.790823 0.000000 3.748938 5.029506 2.303428 3.413517 2.424215 3.348918 2.652536 2.083422 3.569566 4.167251 1.093047 4.156097 4.685108 5.580690 5.534174 5.945279 2.165134 6.292638 3.898402 4.520222 3.556187 3.244146 4.255391 3.974111 0.000000 8.141026 8.597561 6.956172 3.389129 6.422927 4.575232 5.616786 4.611909 8.034144 2.160089 5.268795 8.657099 8.838586 1.105494 9.904649 10.065428 5.195493 10.543555 7.005895 7.863668 5.663973 5.615181 2.548034 2.553193 6.304816 0.000000 6.968191 7.564648 5.943441 2.679194 6.578621 5.095625 4.500862 3.913275 6.818704 2.184727 4.908958 7.353602 7.595116 1.103745 8.500206 8.712218 5.334823 9.113867 7.491063 8.389423 4.495592 4.274953 3.123259 2.543040 5.808894 1.792723 0.000000 7.895967 7.260977 6.175715 2.665463 6.583243 4.663668 4.794235 4.038196 7.177768 2.174969 4.989737 8.003298 7.747456 1.103581 9.188821 8.965003 5.205363 9.615857 7.345827 7.962872 4.524104 4.964576 2.559868 3.111470 5.997917 1.789009 1.791616 0.000000 3.012022 5.867519 4.626339 7.594555 8.373488 9.382243 5.404611 6.643778 3.457533 8.792440 6.916434 2.173605 3.913561 9.553242 1.093366 3.447113 8.275087 2.183867 9.805975 10.423499 5.888009 4.962166 9.463832 8.556121 6.179411 10.490743 9.062867 9.906067 0.000000 5.866902 3.009416 4.628035 7.552429 9.147379 9.524199 5.410181 6.799132 3.456361 9.039489 7.346840 3.912155 2.173198 9.667799 3.447102 1.093340 8.691315 2.183702 10.519623 10.615383 5.122840 5.626531 9.477675 9.328818 6.823805 10.758529 9.412955 9.534570 4.355662 0.000000 5.090683 5.089284 5.337744 8.460055 9.702360 10.453476 6.173741 7.601308 3.939944 9.852793 8.043386 3.426303 3.426977 10.508879 2.173990 2.173824 9.447325 1.094290 11.132405 11.477271 6.245473 5.999103 10.449070 9.879757 7.364055 11.551519 10.073269 10.609041 2.513814 2.513572 0.000000 7.644636 8.875507 6.649254 5.530541 2.122721 2.409984 6.498426 5.109218 7.982592 4.965788 3.996717 8.522300 9.004790 6.313919 9.897513 10.319733 2.582829 10.714745 1.104396 2.188082 7.169270 7.010764 4.296391 4.606028 4.427078 6.329030 7.035432 6.849084 10.422130 11.125526 11.779148 0.000000 7.173440 9.050517 6.647720 6.454102 2.052774 3.736363 6.846728 5.689700 7.838242 6.166366 4.374419 8.179794 8.921328 7.611666 9.470122 10.123333 3.289193 10.363602 1.102178 2.196864 7.671157 7.305992 5.688426 5.657994 4.360665 7.746596 8.178779 8.210081 9.884590 10.974118 11.374080 1.810424 0.000000 7.694612 7.966601 6.321837 6.703926 2.719719 4.030076 6.798436 5.817265 7.475852 6.789420 4.542305 8.125996 8.232685 8.263215 9.345383 9.438960 3.635147 9.938943 2.183583 1.103694 7.400012 7.567842 6.144475 6.663010 4.390138 8.595307 8.937918 8.563370 9.951952 10.107917 10.934212 3.105149 2.549307 0.000000 8.162702 7.827272 6.370935 5.862006 2.793210 2.880004 6.493834 5.294963 7.673221 5.752247 4.221053 8.509264 8.374693 7.115364 9.816742 9.699106 3.047526 10.348590 2.181071 1.102919 6.929817 7.323243 4.916793 5.818639 4.495505 7.365665 7.933946 7.304567 10.519933 10.324680 11.398369 2.512390 3.108979 1.795112 0.000000 8.998408 9.382905 7.683376 7.308827 3.442573 4.136822 7.901032 6.689428 8.937794 7.033945 5.471472 9.594344 9.744913 8.408080 10.878475 11.012621 4.209479 11.526383 2.173340 1.106189 8.471426 8.624345 6.230151 6.886552 5.600766 8.517353 9.202889 8.732979 11.467415 11.692840 12.550254 2.551560 2.540224 1.791380 1.789940 0.000000 C14H16Br2O4 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 0 391.9553999999998 AuxInfo=1/0/N:14,20,10,19,18,15,16,11,7,8,12,13,17,9,1,2,6,4,5,3/E:(6,7)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:36BrBrOOOO1CC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3;s4;s8;s1s9;s2s9;s10;s12;s13;s5s6s11;s15s16;s5;s19;s7;s7;s10;s10;s11;s14;s14;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2260997 0.1183266 0.1022030 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= 11325 NPrTT= 56383 LenC2= 9694 LenP2D= 30119. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 234 RedAO= T EigKep= 6.93D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -869.270360159283 -868.689336539882 0.581023619401 -869.266663196891 -0.577326657009 -869.564298960738 -0.297635763847 -869.557490910725 0.006808050012 -869.615604615127 -0.058113704401 -869.624564006425 -0.008959391298 -869.625006846724 -0.000442840299 -869.625191671918 -0.000184825194 -869.625210970904 -0.000019298986 -869.625214270920 -0.000003300016 -869.625215199575 -0.000000928655 -869.625215251628 -0.000000052053 -869.625215262704 -0.000000011077 -869.625215264194 -0.000000001490 -869.625215264302 -0.000000000107 -869.625215264333 -0.000000000032 -869.625215264 17 8.477845276788e+02 -4.865927824292e+03 1.725697513009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676162. IVT= 186082 IEndB= 186082 NGot= 939524096 MDV= 561336755 LenX= 561336755 LenY= 561281558 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523498 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500946. 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= 27495 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. 109 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.87D+02 8.27D+00. AX will form 109 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.38D+02 2.42D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 7.86D-01 1.05D-01. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 5.62D-04 2.30D-03. 78 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 9.24D-08 2.86D-05. 11 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 8.99D-12 3.64D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.79D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 525 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.631 4.842 211.418 -5.365 -0.507 159.913 404.519 6.853 398.422 -13.945 -7.176 253.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2786.300S 2018-03-25T03:07:07.000+02:00 -18.80416 -18.80156 -18.78853 -18.74469 -10.01828 -9.99754 -9.98704 -9.98204 -9.98161 -9.97172 -9.94831 -9.94488 -9.93897 -9.93875 -9.93762 -9.90212 -9.89174 -9.88469 -0.98883 -0.98573 -0.97611 -0.91108 -0.82224 -0.78074 -0.75184 -0.74272 -0.70112 -0.69764 -0.68399 -0.67608 -0.65160 -0.58931 -0.57971 -0.56824 -0.56022 -0.52430 -0.50419 -0.48073 -0.46646 -0.46029 -0.45051 -0.43900 -0.42912 -0.41600 -0.41176 -0.40555 -0.40444 -0.39814 -0.38661 -0.37841 -0.36464 -0.35754 -0.35464 -0.34728 -0.34307 -0.33997 -0.33706 -0.33183 -0.32201 -0.31539 -0.30867 -0.29663 -0.28329 -0.27853 -0.27718 -0.26617 -0.26269 -0.24404 -0.24083 -0.23421 -0.23131 -0.21874 -0.20666 -0.07579 -0.07076 -0.06764 -0.06629 -0.03962 0.02049 0.03264 0.03576 0.03848 0.04465 0.04926 0.05521 0.05972 0.06982 0.07156 0.08164 0.09911 0.10238 0.11270 0.11667 0.11835 0.12472 0.13110 0.13434 0.14274 0.15662 0.16193 0.16483 0.16918 0.17233 0.17338 0.17798 0.18268 0.19114 0.19787 0.20354 0.20500 0.21338 0.21880 0.22279 0.22985 0.23315 0.24407 0.25974 0.26445 0.26911 0.27032 0.27568 0.27983 0.28401 0.28950 0.30344 0.31090 0.31647 0.32105 0.32730 0.33783 0.34023 0.34266 0.34636 0.34923 0.35262 0.35869 0.36659 0.37241 0.38238 0.38394 0.38932 0.39471 0.39693 0.40324 0.41235 0.41337 0.42514 0.43880 0.44403 0.44866 0.45591 0.46603 0.46869 0.48003 0.49092 0.49604 0.50795 0.51794 0.54110 0.55132 0.57134 0.57778 0.58170 0.60497 0.62641 0.65170 0.68808 0.70944 0.71800 0.74379 0.75824 0.76927 0.80197 0.81619 0.82908 0.84764 0.86903 0.87859 0.88381 0.88733 0.90489 0.91290 0.92411 0.93536 0.94244 0.95606 0.96868 0.98058 1.00377 1.01595 1.02596 1.04344 1.05024 1.07545 1.08018 1.08985 1.09161 1.10326 1.11149 1.12028 1.13241 1.17601 1.19601 1.20863 1.25088 1.28254 1.30165 1.36054 1.39945 1.40246 1.67445 1.75256 1.75780 1.77269 7.15944 8.30241 22.24726 22.34028 22.49461 22.50285 22.50716 22.51826 22.53485 22.59961 22.62172 22.62251 22.62498 22.63046 22.71548 22.74998 41.51216 41.54435 41.55280 41.57161 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 Br Br O O O O 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 0.046370 0.050259 -0.280471 -0.264304 -0.277307 -0.289981 -0.372014 0.310318 0.562807 -0.240676 -0.402425 -0.346535 -0.352971 -0.684846 -0.196750 -0.194959 0.256064 -0.230604 -0.261160 -0.665660 0.256970 0.248620 0.282833 0.207180 0.277718 0.213546 0.222417 0.232006 0.255653 0.256124 0.244417 0.228766 0.219483 0.228066 0.248797 0.212248 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br O O O O C C C C C C C C C C C C C C 0.046370 0.050259 -0.280471 -0.264304 -0.277307 -0.289981 0.133577 0.310318 0.562807 0.249337 -0.124707 -0.346535 -0.352971 -0.016877 0.058903 0.061165 0.256064 0.013813 0.187089 0.023451 0.00000 -8.02810528e-01 4.16186187e-01 6.28936551e-01 2.46630584e+02 4.84162481e+00 2.11418464e+02 -5.36454929e+00 -5.07329001e-01 1.59913366e+02 -3.8236 -1.4307 -0.0004 -0.0003 0.0004 5.3593 6.4457 13.7591 29.3171 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 6.3014 13.5433 29.1465 34.2624 45.8996 67.3880 68.2520 71.9934 98.2084 99.8814 124.4946 145.5956 159.6464 172.9155 179.2957 197.9796 222.6539 226.3783 245.4683 250.3994 293.3819 306.6962 310.3138 327.1399 337.7913 407.5190 470.3173 491.4859 502.0431 504.9088 549.3815 562.1147 620.7698 686.4327 694.6033 702.7919 737.1860 772.0100 775.0790 802.7091 807.1418 821.8858 828.1171 859.7372 897.9246 905.2284 955.6341 970.7596 985.0722 995.7567 1022.5819 1024.8940 1035.1224 1065.2798 1094.8197 1111.6775 1127.3004 1135.7596 1150.2723 1155.6792 1189.0393 1194.5623 1205.3707 1218.1049 1254.9428 1278.7493 1322.7330 1343.9627 1352.6113 1355.4705 1387.6848 1391.4953 1402.1191 1414.0914 1419.6324 1454.7735 1456.3211 1461.5469 1462.3506 1476.6575 1484.3029 1490.5918 1552.7770 1570.8843 1600.4457 1650.8680 2973.1863 2991.1658 2992.7365 2995.2489 3025.0184 3033.9580 3083.7511 3086.4930 3089.2995 3092.5220 3110.5256 3115.6939 3152.1205 3170.5742 3174.3524 3182.7447 7.4652 6.8464 3.2958 4.0682 6.3541 4.8292 4.9922 3.0894 2.2777 11.0169 4.3958 5.3787 3.3542 3.5268 3.8468 2.8757 1.5472 9.2789 1.3126 5.0066 3.6013 6.9502 7.6033 4.4614 4.2910 3.4789 3.8997 6.6939 4.7798 5.2149 4.5690 4.5756 5.7683 4.5065 8.6970 4.1390 4.1345 2.1838 2.0259 1.3400 1.1154 4.1705 3.3110 1.4105 1.3556 5.6180 4.2156 1.3375 3.1527 1.7891 2.9219 7.0780 5.2026 2.1831 2.1426 2.2796 2.3845 1.5079 1.5099 1.6842 2.2796 1.3708 1.3659 2.9570 1.1227 1.1149 1.4632 9.5304 1.3551 1.2843 1.2334 1.3615 1.7084 2.2042 2.4199 1.1012 1.0958 1.0407 1.0437 1.0549 1.0512 1.0824 6.9643 7.2117 8.0968 7.7374 1.0565 1.0360 1.0442 1.0562 1.0591 1.1044 1.1006 1.0974 1.1036 1.0977 1.1020 1.1052 1.0870 1.0928 1.0879 1.0996 0.0002 0.0007 0.0016 0.0028 0.0079 0.0129 0.0137 0.0094 0.0129 0.0648 0.0401 0.0672 0.0504 0.0621 0.0729 0.0664 0.0452 0.2802 0.0466 0.1850 0.1826 0.3852 0.4314 0.2813 0.2885 0.3404 0.5082 0.9527 0.7098 0.7833 0.8125 0.8518 1.3097 1.2511 2.4722 1.2045 1.3238 0.7669 0.7171 0.5087 0.4281 1.6598 1.3378 0.6143 0.6439 2.7124 2.2682 0.7426 1.8025 1.0452 1.8002 4.3804 3.2844 1.4597 1.5131 1.6598 1.7854 1.1460 1.1771 1.3254 1.8989 1.1525 1.1693 2.5851 1.0417 1.0742 1.5083 10.1422 1.4607 1.3903 1.3994 1.5532 1.9788 2.5969 2.8734 1.3731 1.3693 1.3098 1.3151 1.3552 1.3645 1.4169 9.8934 10.4852 12.2193 12.4243 5.5026 5.4615 5.5102 5.5827 5.7100 5.9898 6.1662 6.1596 6.2053 6.1853 6.2822 6.3213 6.3634 6.4726 6.4589 6.5627 0.0915 0.1317 0.4896 0.9363 0.5800 0.0624 0.7057 0.7725 0.6201 0.8079 4.3571 5.0624 3.6759 3.0043 1.5073 0.2415 3.6951 4.3300 1.5954 2.2798 4.5865 2.2941 3.1022 10.8722 10.7385 4.3945 3.0122 4.7348 2.4755 0.0078 0.1953 10.7370 8.3452 3.2915 75.2268 9.1856 30.9660 51.2770 21.0946 2.2920 5.4789 9.7067 3.7494 30.1992 0.0295 2.6589 73.3606 0.2738 47.5868 2.7604 105.3184 26.2376 272.9367 34.0773 39.7579 39.8381 105.1369 18.3568 9.8538 22.4124 208.7352 9.4919 73.0158 149.2629 4.4415 4.3246 103.6505 4.5003 26.3546 2.0198 21.6947 28.7751 5.8655 52.1711 137.2413 24.1381 16.6698 11.9817 14.0228 13.8301 12.3175 18.9934 36.9169 0.3604 197.8130 405.5108 25.4840 25.6253 17.9826 23.9793 40.4681 8.2765 11.6760 40.8255 1.0789 22.4558 30.0657 35.7958 2.4871 1.5368 2.9783 8.5590 35 35 8 8 8 8 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 0.09 -0.02 -0.12 -0.09 -0.04 0.09 0.00 -0.06 -0.01 0.00 -0.09 -0.04 -0.01 0.15 0.11 0.00 0.05 -0.01 -0.01 -0.06 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.00 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