Gaussian 09 GINC-KIMIK2024 CBGUSER 000270556 EM64L-G09RevD.01 16-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 395.9440999999999 0 1 AuxInfo=1/0/N:17,18,19,20,12,11,9,13,14,8,10,15,16,1,2,7,3,4,5,6/E:(1,2)(5,6)(8,9)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:36BrBrOOOOO1CC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s8;s9;s9;s3s12;s4s11;s5s13s14;s6s7s10;s3;s4;s5;s6;s8;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5200.inp" -scrdir="/scratch/" chk=000270556.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 000270556 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 16 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 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 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 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 17 17 17 18 18 18 19 19 19 20 20 20 8 10 13 17 14 18 15 19 16 20 16 9 10 21 11 12 16 22 14 23 13 24 15 15 25 26 27 28 29 30 31 32 33 34 35 36 1.9861 1.9642 1.367 1.4524 1.3666 1.4523 1.3925 1.4584 1.3714 1.4556 1.2037 1.505 1.523 1.1229 1.3969 1.3965 1.52 1.1236 1.4079 1.0891 1.4093 1.0885 1.413 1.4144 1.093 1.0966 1.0955 1.0967 1.093 1.0955 1.0944 1.0937 1.0936 1.0951 1.0954 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 15 16 1 1 1 9 9 10 8 8 11 2 2 2 8 8 16 9 9 14 9 9 13 3 3 12 4 4 11 5 5 13 6 6 7 3 3 3 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 3 4 5 6 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 19 20 9 10 21 10 21 21 11 12 12 8 16 22 16 22 22 14 23 23 13 24 24 12 15 15 11 15 15 13 14 14 7 10 10 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 119.1288 119.1734 112.3119 116.5345 109.4216 107.4629 104.4089 112.9433 111.7605 110.3982 120.51 118.6056 120.8718 109.63 107.2771 106.2031 112.9295 111.7296 108.7587 119.5348 121.8521 118.6059 119.4875 121.9489 118.5593 111.8897 127.2752 120.8336 111.9463 127.2495 120.8022 120.8331 120.8153 118.3127 123.5808 109.2026 127.2136 108.7666 101.8094 111.372 111.7246 111.0158 111.7871 101.7882 108.7668 111.3848 111.7042 111.7872 111.0406 102.253 110.1622 110.1566 111.6381 111.6465 110.6947 110.2097 102.3813 108.6371 112.0587 111.0971 112.0737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 13 18 18 14 14 14 19 19 15 15 15 20 20 16 16 16 1 1 10 10 21 21 1 1 1 9 9 9 21 21 21 8 8 12 12 8 8 11 11 2 2 8 8 22 22 9 9 23 23 9 9 24 24 3 3 12 12 4 4 11 11 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 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177.8457 -4.4033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 216 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= 9871 LenP2D= 31270. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 234 RedAO= T EigKep= 3.63D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00426 0.00454 0.00518 0.00731 0.00854 0.00936 0.00991 0.01258 0.01571 0.01880 0.01994 0.02036 0.02052 0.02056 0.02096 0.02127 0.02383 0.02582 0.03354 0.03503 0.04360 0.04492 0.05828 0.06117 0.10041 0.10101 0.10195 0.10216 0.10560 0.10650 0.10669 0.10795 0.11314 0.11777 0.12532 0.14717 0.15625 0.15720 0.15940 0.15958 0.15983 0.15997 0.16008 0.16021 0.16045 0.16079 0.16116 0.16199 0.16332 0.17021 0.18114 0.18470 0.21733 0.23175 0.23317 0.23654 0.24472 0.24694 0.24876 0.24979 0.25000 0.25383 0.25732 0.25834 0.27188 0.29671 0.30450 0.31217 0.31289 0.32262 0.33313 0.34000 0.34066 0.34086 0.34193 0.34211 0.34239 0.34294 0.34334 0.34368 0.34400 0.34624 0.34909 0.35009 0.35360 0.35721 0.37412 0.37910 0.38825 0.40420 0.41721 0.43952 0.44949 0.45840 0.46510 0.47285 0.48292 0.50834 0.56678 0.58606 0.95042 RFO step: Lambda=-5.69904178D-08. 1 2 0.00089408 0.00000066 0.00000060 0.00000002 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 A61 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 3.98192 3.89386 2.65136 2.79862 2.66928 2.80240 2.66844 2.80990 2.62164 2.80372 2.36079 2.83354 2.88608 2.07670 2.67843 2.67295 2.88637 2.07637 2.65625 2.06761 2.67031 2.06889 2.69097 2.69694 2.08220 2.07936 2.09179 2.07933 2.08718 2.09052 2.07952 2.08662 2.08824 2.08378 2.07547 2.08375 2.04967 2.00726 1.98940 2.01754 1.90179 1.80388 1.77226 2.05521 1.97013 1.93033 2.13056 2.06788 2.08468 1.89274 1.84517 1.81167 2.01994 1.98307 1.89453 2.09434 2.13373 2.05509 2.11163 2.11482 2.05669 2.03798 2.15344 2.08837 2.05987 2.11225 2.10894 2.08953 2.11715 2.07650 2.17163 1.94156 2.16984 1.93693 1.83006 1.91844 1.93500 1.92408 1.91736 1.83708 1.93640 1.91816 1.93070 1.91896 1.92104 1.83873 1.92722 1.91655 1.93112 1.92301 1.92553 1.91950 1.82794 1.91663 1.94380 1.91198 1.94255 -2.28924 0.94131 -1.03649 -3.12671 1.09652 2.08751 -1.12363 3.11574 1.02676 -1.10185 1.97078 -1.17538 3.11451 1.02892 -1.09820 0.01718 3.14005 -1.03912 -3.12952 1.06620 1.36197 -1.79205 -0.68324 2.44592 -2.96638 0.16278 3.12125 1.05227 -1.15731 -1.06480 -3.13379 0.93982 1.23638 -0.83260 -3.04218 3.14125 -0.00843 0.01221 -3.13747 3.13184 0.00121 -0.02185 3.13071 -1.40404 1.71885 0.69100 -2.46929 2.94453 -0.21577 3.10522 0.03304 -0.02865 -3.10083 -3.06985 -0.01372 0.06114 3.11726 -0.03797 3.10808 -3.08816 0.05789 0.00798 -3.13814 3.07807 -0.06805 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00004 0.00008 0.00004 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00013 -0.00004 0.00003 0.00000 -0.00007 0.00001 0.00016 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00009 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00012 -0.00001 -0.00021 0.00003 -0.00006 0.00008 0.00005 -0.00001 0.00001 -0.00005 -0.00003 -0.00002 0.00005 -0.00006 0.00007 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00005 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00008 -0.00015 0.00007 -0.00003 0.00003 0.00000 0.00002 0.00002 0.00000 0.00008 -0.00005 -0.00006 0.00001 -0.00003 -0.00004 0.00006 -0.00006 0.00005 0.00000 -0.00005 0.00003 -0.00007 0.00000 0.00008 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00003 0.00012 -0.00057 -0.00068 -0.00061 0.00072 0.00059 -0.00029 -0.00036 -0.00038 -0.00131 -0.00123 0.00007 0.00017 0.00008 0.00003 0.00020 -0.00025 -0.00026 -0.00026 -0.00005 -0.00001 -0.00011 -0.00006 -0.00003 0.00002 0.00001 -0.00004 -0.00005 -0.00001 -0.00006 -0.00007 -0.00006 -0.00011 -0.00012 0.00009 0.00004 0.00004 0.00000 -0.00003 -0.00009 0.00001 -0.00005 -0.00009 0.00008 -0.00011 0.00006 -0.00011 0.00006 -0.00017 -0.00005 -0.00013 -0.00001 0.00003 -0.00006 0.00009 0.00000 0.00004 -0.00004 0.00014 0.00006 0.00004 0.00012 -0.00009 0.00000 -0.00015 -0.00010 0.00001 0.00005 0.00002 0.00012 0.00005 0.00007 -0.00001 -0.00002 -0.00001 0.00009 0.00005 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00003 0.00000 0.00006 0.00000 -0.00004 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00022 0.00010 -0.00004 0.00003 0.00010 0.00006 -0.00004 -0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00009 -0.00005 0.00001 -0.00007 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00005 -0.00003 0.00010 -0.00008 -0.00002 -0.00004 0.00000 0.00003 0.00009 -0.00008 -0.00001 -0.00009 -0.00005 0.00009 0.00003 -0.00002 0.00004 0.00002 -0.00005 -0.00010 0.00002 0.00001 0.00008 -0.00004 -0.00001 -0.00006 0.00003 0.00001 0.00006 -0.00003 -0.00003 0.00003 -0.00001 0.00002 0.00002 0.00005 -0.00042 -0.00038 -0.00034 -0.00040 -0.00061 -0.00067 -0.00150 -0.00151 -0.00152 0.00039 0.00001 0.00006 0.00006 0.00002 0.00011 -0.00013 -0.00075 -0.00070 -0.00072 -0.00012 -0.00013 -0.00024 -0.00025 -0.00008 -0.00009 -0.00008 -0.00009 0.00005 0.00001 0.00000 0.00014 -0.00019 -0.00020 -0.00006 -0.00010 0.00000 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0.00000 0.00014 -0.00003 -0.00004 0.00001 -0.00001 0.00002 0.00004 0.00008 -0.00029 -0.00094 -0.00102 -0.00102 0.00011 -0.00008 -0.00179 -0.00187 -0.00190 -0.00092 -0.00122 0.00013 0.00023 0.00010 0.00014 0.00007 -0.00100 -0.00096 -0.00099 -0.00017 -0.00013 -0.00036 -0.00031 -0.00011 -0.00007 -0.00007 -0.00012 0.00000 0.00000 -0.00005 0.00007 -0.00025 -0.00031 -0.00018 -0.00001 0.00004 -0.00005 0.00000 -0.00007 -0.00009 -0.00003 -0.00005 0.00001 -0.00005 0.00000 -0.00006 -0.00009 -0.00016 -0.00010 0.00009 -0.00015 0.00004 -0.00030 0.00006 -0.00027 0.00009 0.00008 0.00037 -0.00031 -0.00002 0.00042 0.00013 0.00024 -0.00006 3.98164 3.89371 2.65139 2.79866 2.66924 2.80253 2.66865 2.80999 2.62160 2.80373 2.36077 2.83365 2.88614 2.07672 2.67849 2.67289 2.88636 2.07638 2.65622 2.06760 2.67038 2.06888 2.69084 2.69699 2.08219 2.07936 2.09181 2.07932 2.08716 2.09054 2.07953 2.08658 2.08820 2.08378 2.07547 2.08374 2.04954 2.00703 1.98929 2.01754 1.90176 1.80406 1.77236 2.05516 1.97004 1.93027 2.13054 2.06786 2.08471 1.89270 1.84526 1.81175 2.01988 1.98307 1.89448 2.09432 2.13370 2.05514 2.11162 2.11482 2.05670 2.03800 2.15350 2.08832 2.06001 2.11215 2.10888 2.08957 2.11700 2.07660 2.17169 1.94150 2.16983 1.93686 1.83003 1.91852 1.93511 1.92402 1.91734 1.83711 1.93632 1.91802 1.93079 1.91891 1.92118 1.83869 1.92717 1.91652 1.93108 1.92302 1.92567 1.91946 1.82790 1.91664 1.94380 1.91201 1.94259 -2.28916 0.94101 -1.03743 -3.12773 1.09550 2.08762 -1.12371 3.11395 1.02489 -1.10376 1.96986 -1.17660 3.11465 1.02915 -1.09810 0.01732 3.14012 -1.04013 -3.13048 1.06521 1.36180 -1.79219 -0.68359 2.44561 -2.96649 0.16271 3.12119 1.05215 -1.15730 -1.06480 -3.13384 0.93989 1.23613 -0.83291 -3.04236 3.14124 -0.00838 0.01215 -3.13747 3.13178 0.00112 -0.02187 3.13065 -1.40403 1.71880 0.69100 -2.46935 2.94443 -0.21592 3.10512 0.03313 -0.02880 -3.10079 -3.07015 -0.01366 0.06087 3.11736 -0.03789 3.10844 -3.08847 0.05787 0.00840 -3.13801 3.07830 -0.06811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.003673 0.000894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.009272e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 17 17 17 18 18 18 19 19 19 20 20 20 8 10 13 17 14 18 15 19 16 20 16 9 10 21 11 12 16 22 14 23 13 24 15 15 25 26 27 28 29 30 31 32 33 34 35 36 2.1071 2.0605 1.403 1.481 1.4125 1.483 1.4121 1.4869 1.3873 1.4837 1.2493 1.4994 1.5273 1.0989 1.4174 1.4145 1.5274 1.0988 1.4056 1.0941 1.4131 1.0948 1.424 1.4272 1.1019 1.1004 1.1069 1.1003 1.1045 1.1063 1.1004 1.1042 1.105 1.1027 1.0983 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 15 16 1 1 1 9 9 10 8 8 11 2 2 2 8 8 16 9 9 14 9 9 13 3 3 12 4 4 11 5 5 13 6 6 7 3 3 3 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 3 4 5 6 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 19 20 9 10 21 10 21 21 11 12 12 8 16 22 16 22 22 14 23 23 13 24 24 12 15 15 11 15 15 13 14 14 7 10 10 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.4374 115.0074 113.9844 115.5967 108.9644 103.3546 101.5428 117.7548 112.88 110.5999 122.0723 118.4808 119.4431 108.4461 105.7203 103.8013 115.7338 113.6216 108.5486 119.9969 122.2537 117.7478 120.9872 121.1705 117.8394 116.7678 123.3829 119.6548 118.0217 121.0229 120.8333 119.7212 121.3037 118.9747 124.4251 111.2431 124.3225 110.978 104.8547 109.9185 110.8675 110.2418 109.8568 105.2568 110.9477 109.9022 110.621 109.9485 110.0673 105.3513 110.4216 109.8102 110.645 110.1806 110.3248 109.979 104.7335 109.8146 111.3716 109.5486 111.2998 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 13 13 13 18 18 14 14 14 19 19 15 15 15 20 20 16 16 16 1 1 10 10 21 21 1 1 1 9 9 9 21 21 21 8 8 12 12 8 8 11 11 2 2 8 8 22 22 9 9 23 23 9 9 24 24 3 3 12 12 4 4 11 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 13 13 17 17 17 14 14 18 18 18 15 15 19 19 19 16 16 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 12 15 25 26 27 11 15 28 29 30 13 14 31 32 33 7 10 34 35 36 11 12 11 12 11 12 2 16 22 2 16 22 2 16 22 14 23 14 23 13 24 13 24 6 7 6 7 6 7 4 15 4 15 3 15 3 15 5 14 5 14 5 13 5 -131.164 53.933 -59.3865 -179.1474 62.8258 119.6055 -64.3794 178.5188 58.8291 -63.1316 112.9172 -67.3441 178.4485 58.9528 -62.9223 0.9842 179.9115 -59.5373 -179.3085 61.0886 78.0353 -102.677 -39.1466 140.141 -169.9608 9.3268 178.8347 60.2909 -66.3088 -61.0088 -179.5527 53.8476 70.8393 -47.7046 -174.3043 179.9805 -0.4828 0.6995 -179.7638 179.4415 0.0696 -1.2517 179.3764 -80.4457 98.4829 39.5916 -141.4798 168.7089 -12.3625 177.9159 1.8929 -1.6414 -177.6644 -175.8892 -0.7862 3.503 178.6061 -2.1756 178.0797 -176.9385 3.3167 0.4572 -179.8022 176.3603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 395.9440999999999 AuxInfo=1/0/N:17,18,19,20,12,11,9,13,14,8,10,15,16,1,2,7,3,4,5,6/E:(1,2)(5,6)(8,9)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:36BrBrOOOOO1CC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s8;s9;s9;s3s12;s4s11;s5s13s14;s6s7s10;s3;s4;s5;s6;s8;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.660444 0.000000 6.111620 5.483542 0.000000 5.296224 5.791591 4.961455 0.000000 6.638355 6.517684 2.956672 2.957043 0.000000 3.324856 3.296210 7.033324 7.373335 8.370229 0.000000 3.853815 3.612177 8.193482 7.151879 8.845085 2.270690 0.000000 1.986084 2.861376 4.791356 4.816796 5.717987 2.735069 3.606521 0.000000 2.863119 3.280891 3.600386 3.600333 4.213324 4.195080 4.869340 1.505016 0.000000 2.842456 1.964169 5.781546 5.197191 6.488104 2.358478 2.443842 1.523018 2.524226 0.000000 3.303525 3.964101 4.164595 2.299605 3.727983 5.137685 5.262319 2.520129 1.396891 3.103851 0.000000 3.934588 3.738904 2.300235 4.164741 3.728620 4.897158 5.957820 2.495560 1.396497 3.571866 2.429701 0.000000 5.053440 4.737474 1.366970 3.729494 2.439734 6.283822 7.186506 3.793780 2.423576 4.757653 2.807269 1.409271 0.000000 4.580227 4.914015 3.730225 1.366633 2.440739 6.471400 6.619929 3.809149 2.423339 4.415443 1.407929 2.807759 2.427454 0.000000 5.324120 5.288652 2.490912 2.491594 1.392474 6.983812 7.499198 4.325828 2.821025 5.130293 2.453997 2.454327 1.412962 1.414362 0.000000 3.147949 2.818085 7.091413 6.585415 7.972749 1.371441 1.203732 2.536471 3.879897 1.519970 4.504076 4.863795 6.149242 5.867289 6.600450 0.000000 7.429860 6.574851 1.452386 5.344341 2.705614 8.419172 9.460191 6.132908 4.835408 7.023067 5.124487 3.647910 2.431232 4.342560 2.946895 8.397213 0.000000 6.723425 6.853488 5.344268 1.452344 2.705753 8.726448 8.504479 6.154401 4.835437 6.514178 3.647714 5.124527 4.341571 2.431462 2.947379 7.942433 5.331546 0.000000 6.968605 7.650125 3.587147 3.585960 1.458414 9.100131 9.667534 6.393350 4.939288 7.364852 4.457175 4.460004 3.239352 3.238845 2.368108 8.783298 3.286653 3.284410 0.000000 4.288519 4.567328 8.387952 8.738071 9.802786 1.455615 2.704544 4.125165 5.611359 3.721823 6.522860 6.292523 7.692212 7.880211 8.414279 2.404849 9.792368 10.116267 10.484652 0.000000 2.513060 3.053915 4.731569 5.743485 6.209234 2.417071 3.970122 1.122937 2.186126 2.184665 3.457416 2.599977 4.006509 4.608115 4.844630 2.787699 6.152119 7.017154 6.843831 3.736625 0.000000 3.094951 2.520316 6.151031 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4.270103 6.219929 3.679514 5.089109 6.568959 3.877630 2.267025 0.000000 3.997967 4.441608 2.572904 5.321968 4.603614 4.779755 6.273856 2.722971 2.191425 4.073651 3.447343 1.094808 2.154129 3.910036 3.431464 5.068551 3.787099 6.127002 5.513833 6.095559 2.373920 4.756566 4.378004 0.000000 7.756905 7.214703 2.139099 4.958959 2.260983 8.983247 9.988223 6.517597 5.146750 7.531742 5.186148 4.099074 2.768462 4.214913 2.854102 8.915098 1.101853 4.908500 3.367005 10.401688 6.648871 7.762384 6.201015 4.526736 0.000000 8.024989 7.707412 2.059024 6.447962 3.851059 9.004056 10.384346 6.825486 5.675737 7.995784 6.130019 4.355357 3.337093 5.457613 4.071804 9.212146 1.100353 6.575944 4.796654 10.316118 6.668263 8.443847 7.212701 4.336433 1.813453 0.000000 7.504373 6.251683 2.129676 5.620739 3.515851 8.033933 9.275258 5.945796 4.805951 6.876386 5.193848 3.660890 2.778996 4.612537 3.434264 8.138083 1.106928 5.568956 4.853651 9.391672 5.855754 7.311413 6.219407 3.799051 1.811999 1.806519 0.000000 7.713016 6.833109 6.443098 2.066085 3.886115 9.295355 8.856520 6.828948 5.627654 6.933119 4.321742 6.070037 5.421580 3.331314 4.055160 8.387100 6.510823 1.100336 4.024919 10.711865 7.719024 6.318934 4.299599 7.148348 5.804003 7.525127 6.601262 0.000000 7.537210 6.479597 4.946483 2.142487 2.403041 8.973795 8.994466 6.396218 5.013779 6.774894 3.997430 5.054640 4.138049 2.731521 2.836665 8.297182 4.799081 1.104491 3.022303 10.445849 7.103588 6.430689 4.419411 6.062936 4.049807 5.799216 4.889646 1.812917 0.000000 7.046386 5.264275 5.706702 2.130707 3.745460 8.035829 7.756720 5.753976 4.625647 5.738110 3.489544 5.077732 4.616082 2.748152 3.500082 7.201540 5.744643 1.106253 4.488880 9.459402 6.553739 5.272107 3.568380 6.093351 5.254818 6.829259 5.570633 1.806966 1.811680 0.000000 8.114773 8.640255 4.477722 3.908739 2.070819 10.338802 10.735437 7.519099 6.048723 8.430953 5.394766 5.594112 4.322787 4.063893 3.325782 9.899243 4.412978 4.005123 1.100434 11.788830 8.064252 8.235446 6.085429 6.413387 3.486878 4.974455 5.172111 4.327494 3.272323 4.965730 0.000000 6.781175 7.614966 4.631338 2.449940 2.139155 9.196602 9.322177 6.368763 4.977093 7.156200 4.080166 4.917533 3.952959 2.841228 2.709639 8.601554 5.010394 3.047449 1.104191 10.626477 7.087373 6.810996 4.584480 5.885282 4.300255 5.781396 5.634928 3.318325 2.814132 4.070826 1.813014 0.000000 6.684768 8.017868 3.624787 3.799965 2.132097 9.183067 9.716731 6.368312 4.994182 7.469503 4.577505 4.501491 3.413132 3.517444 2.730491 8.842617 4.139186 4.497369 1.105047 10.579869 6.859395 7.362020 5.346015 5.242492 3.582540 4.657935 5.022472 4.997708 4.047673 5.378357 1.808618 1.813286 0.000000 5.376268 4.642170 9.326920 9.447346 10.529472 2.129594 2.721163 4.919848 6.348633 4.126558 7.174157 7.110865 8.481383 8.522122 9.129356 2.715743 10.310689 10.227193 11.362988 1.102689 4.573103 4.817185 6.964315 6.826746 10.966982 10.953184 9.890697 10.983554 10.790561 9.658136 12.389673 11.206000 11.285656 0.000000 4.996354 5.159041 8.608822 9.587640 10.229795 2.058239 3.814432 4.682727 6.097955 4.463653 7.191193 6.570443 7.970697 8.480661 8.845413 3.306364 9.668486 10.466761 11.043047 1.098291 4.004448 5.367303 7.218698 6.046525 10.439927 10.163762 9.332698 11.313885 10.891134 10.019989 12.067864 11.027346 10.815037 1.817920 0.000000 4.335382 5.349755 9.114589 9.264279 10.338259 2.127508 2.751565 4.586484 6.085612 4.131471 6.946134 6.870139 8.272111 8.325204 8.929228 2.724429 10.284930 10.261857 10.977480 1.102673 4.280698 4.749272 6.735677 6.575298 10.925708 10.882905 10.051919 10.983464 10.834546 9.867786 12.049301 10.792358 10.757447 1.801529 1.817129 0.000000 0.3174277 0.1243465 0.1131594 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= 227 227 227 227 227 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 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= 9810 LenP2D= 30940. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 234 RedAO= T EigKep= 3.45D-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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -906.380570737641 -906.360300549417 0.020270188225 -906.574233498104 -0.213932948687 -906.487551040380 0.086682457724 -906.664854784566 -0.177303744186 -906.676769035463 -0.011914250897 -906.678050953826 -0.001281918363 -906.678247196604 -0.000196242778 -906.678253566888 -0.000006370284 -906.678254824209 -0.000001257321 -906.678254939966 -0.000000115758 -906.678254953420 -0.000000013453 -906.678254955827 -0.000000002407 -906.678254955982 -0.000000000155 -906.678254956026 -0.000000000044 -906.678254956 15 8.859217105788e+02 -5.172505927879e+03 1.848700913943e+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. 1.77296603e+00 -6.53109096e-01 -2.30094879e-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 8 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 -0.005801089 0.009869154 -0.019543507 0.002899880 -0.009739765 0.020250120 0.004816314 -0.010231012 -0.001075780 0.004105074 0.010747792 -0.001571006 0.010065435 0.000549881 0.005370774 0.009577059 -0.013004541 -0.001152145 -0.043229322 0.054790193 0.012356623 0.006552300 -0.023723018 0.010152590 -0.008840516 -0.003816500 -0.005186701 -0.001974049 0.026897023 -0.011034235 0.002787252 -0.002351955 0.001945431 0.001685598 0.003486536 -0.001798180 -0.019845860 0.001483605 -0.004186888 -0.022399294 -0.003304159 -0.004787927 -0.012625783 -0.001428684 0.004288483 0.038156093 -0.037917016 -0.005994161 -0.001204688 -0.011596484 0.005777834 -0.002547083 0.011691771 0.005522984 0.007984661 0.000642415 0.008798318 -0.000608868 -0.007646743 -0.000897369 0.002948847 0.013893370 0.003348338 -0.004066452 -0.013309129 -0.002067524 0.000018884 0.003185020 -0.000284267 -0.000733949 -0.002961545 -0.000078393 0.009506499 -0.001555911 -0.000451442 0.007733369 -0.002832584 0.002062643 0.002920277 -0.000502394 0.002877890 0.007403045 0.003616456 0.001952327 0.009258819 0.002595652 -0.000512353 0.002846981 0.000872548 0.002845213 0.007487754 0.000277248 -0.006823506 0.000313384 0.005016520 -0.007413048 0.000835508 -0.005214705 -0.007237083 -0.005079601 0.001231791 0.001680072 -0.006269562 -0.001737000 -0.002722596 -0.004676918 0.002026171 -0.004411529 0.054790193 0.011468267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -906.704906702427 -906.704915954052 -0.000009251625 -906.704915858308 0.000000095744 -906.704916007471 -0.000000149163 -906.704916013420 -0.000000005948 -906.704916015660 -0.000000002240 -906.704916015845 -0.000000000186 -906.704916015859 -0.000000000014 -906.704916015882 -0.000000000024 -906.704916016 9 8.847904805898e+02 -5.114802831437e+03 1.820547477454e+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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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 O 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 O 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 1.21741 0.76744 1.34047 1.34005 0.95683 0.53441 0.53562 0.23697 0.03132 0.03460 0.02014 1.21694 0.76894 1.35852 1.36144 0.91673 0.53501 0.53299 0.19407 0.03004 0.03312 0.01990 1.13232 0.85942 0.94238 0.90604 1.18259 1.10093 1.14531 0.32993 0.31904 0.36878 1.13233 0.85941 0.94064 0.91775 1.24792 1.08493 1.09242 0.38806 0.31027 0.33026 1.13232 0.85943 0.93742 0.92198 0.98728 1.32528 1.11605 0.22188 0.44562 0.36072 1.13239 0.85930 0.95179 0.88928 1.06957 1.09478 1.25382 0.26776 0.26815 0.45984 1.13255 0.85912 0.97949 0.86069 1.20337 1.15543 1.01032 0.32991 0.31211 0.36411 1.17455 0.81385 0.72605 0.83656 0.90505 0.94770 0.67859 0.11825 0.32340 0.14114 1.17435 0.81398 0.75384 0.36476 0.88048 0.92591 0.79612 -0.20539 -0.43124 0.19675 1.17455 0.81383 0.72710 0.81904 0.87708 0.96259 0.69890 0.11806 0.26405 0.11836 1.17431 0.81393 0.74577 0.58796 0.90723 0.93822 0.79195 0.14705 0.15681 0.22682 1.17434 0.81396 0.74816 0.59898 0.90248 0.93944 0.78760 0.22027 0.18426 0.22989 1.17442 0.81387 0.76607 0.35482 0.90930 0.80583 0.82335 -0.09851 -0.01357 0.20537 1.17442 0.81386 0.76487 0.35305 0.91868 0.78972 0.83205 -0.10246 -0.02848 0.21197 1.17437 0.81388 0.75864 0.37340 0.75994 0.93706 0.85305 -0.00298 0.07318 0.22780 1.17462 0.81394 0.80215 0.22765 0.90233 0.79989 0.73534 0.01939 0.03139 0.16114 1.17438 0.81431 0.74842 0.69408 0.85532 0.97220 0.79921 0.14553 0.19813 0.12181 1.17438 0.81430 0.74698 0.69812 0.90980 0.96382 0.75234 0.17417 0.19462 0.09871 1.17438 0.81429 0.74742 0.69946 0.89838 0.94375 0.78061 0.16868 0.18218 0.11493 1.17437 0.81432 0.75314 0.67518 0.68155 0.97027 0.97623 0.05653 0.19751 0.19109 0.50770 0.13645 0.50643 0.14309 0.51108 0.23699 0.51022 0.22927 0.50803 0.22932 0.51387 0.25414 0.51265 0.27009 0.51372 0.25334 0.50963 0.23872 0.51246 0.25943 0.51398 0.25641 0.50922 0.23224 0.51201 0.25219 0.50912 0.24306 0.51262 0.25137 0.50904 0.23920 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 O 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 -0.015273 0.032307 -0.286739 -0.304008 -0.307985 -0.246675 -0.207104 -0.665133 0.730446 -0.573556 -0.490051 -0.599390 0.259054 0.272315 0.031667 0.332148 -0.523384 -0.527237 -0.524110 -0.490183 0.355851 0.350479 0.251924 0.260504 0.262645 0.231986 0.217257 0.232941 0.251652 0.228113 0.229610 0.258538 0.235803 0.247819 0.236008 0.251760 0.00000 1.18507352e+00 -5.98170973e-01 6.70350903e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0122 -1.5204 1.7039 3.7799 -113.0192 -134.9025 -138.8355 16.2556 3.9590 -0.3460 15.8999 -5.9834 -9.9164 16.2556 3.9590 -0.3460 162.9564 2.2203 5.6443 75.3528 -75.8851 -12.3191 72.7030 5.9323 22.0978 -5.1780 -7100.6987 -1614.2990 -1380.3414 588.9284 -146.7883 78.8616 -50.3674 -154.5994 -57.7590 -1587.4007 -1577.5415 -507.2362 -14.7798 31.9989 11.9033 0 -906.704916 3.278E-9 2.283E-5 11.8211501,-4.4485285,-7.3726216,12.0856769,2.9434279,-0.2572634 C01 [X(C13H16Br2O5)] 1.1850735 -0.598171 0.6703509 @ 0.000007239 -0.000003294 0.000002207 0.000000798 -0.000002869 -0.000001015 -0.000019503 0.000010198 -0.000020159 -0.000040334 -0.000013933 -0.000051574 0.000047877 -0.000010138 0.000038817 0.000020715 0.000031193 0.000014403 0.000024381 -0.000013642 0.000004279 -0.000032895 0.000014412 -0.000005466 0.000023826 -0.000035391 0.000003963 0.000008392 -0.000007359 -0.000000391 0.000018906 0.000006320 -0.000003976 -0.000043662 0.000024160 0.000000437 0.000078186 0.000002444 -0.000001937 0.000003352 0.000052511 0.000027132 -0.000104211 -0.000031325 -0.000021273 -0.000041944 -0.000012880 -0.000015485 0.000032734 -0.000006551 0.000019072 0.000053824 -0.000007334 0.000039340 0.000017276 0.000033362 -0.000065892 -0.000016608 -0.000002578 -0.000010602 0.000003686 -0.000003888 0.000004813 -0.000003894 0.000000983 -0.000004268 -0.000002672 -0.000004000 0.000001362 0.000001689 -0.000000293 0.000000803 -0.000012422 0.000003382 0.000001684 -0.000015401 -0.000002203 0.000002939 0.000004556 0.000005784 0.000009210 -0.000009675 -0.000001593 -0.000002054 -0.000014845 -0.000007994 -0.000000779 -0.000011727 0.000008582 -0.000002016 0.000001870 -0.000004749 0.000006626 0.000007605 -0.000017377 0.000009651 0.000002388 -0.000003237 0.000016730 0.000003649 -0.000003089 0.000001960 0.000003970 0.000000911 -0.000000267 0.000002873 0.000001474 0.000001725 395.9440999999999 AuxInfo=1/0/N:17,18,19,20,12,11,9,13,14,8,10,15,16,1,2,7,3,4,5,6/E:(1,2)(5,6)(8,9)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:36BrBrOOOOO1CC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s8;s9;s9;s3s12;s4s11;s5s13s14;s6s7s10;s3;s4;s5;s6;s8;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000270556 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H16Br2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.9440999999999 0 1 AuxInfo=1/0/N:17,18,19,20,12,11,9,13,14,8,10,15,16,1,2,7,3,4,5,6/E:(1,2)(5,6)(8,9)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:36BrBrOOOOO1CC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s8;s9;s9;s3s12;s4s11;s5s13s14;s6s7s10;s3;s4;s5;s6;s8;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6293.inp" -scrdir="/scratch/" chk=000270556-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 000270556 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 16 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 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 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| 0.000219 0.000052 0.063042 0.023214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.866308e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.7599308439 234 534 234 74 74 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 0 395.9440999999999 AuxInfo=1/0/N:17,18,19,20,12,11,9,13,14,8,10,15,16,1,2,7,3,4,5,6/E:(1,2)(5,6)(8,9)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:36BrBrOOOOO1CC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s8;s9;s9;s3s12;s4s11;s5s13s14;s6s7s10;s3;s4;s5;s6;s8;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.810847 0.000000 5.999833 6.191461 0.000000 5.741348 5.607715 4.958102 0.000000 6.717473 6.680340 2.896951 2.888848 0.000000 3.510928 3.384413 7.283748 7.606463 8.505727 0.000000 3.933844 3.658828 8.531937 7.399641 9.041296 2.333432 0.000000 2.107140 2.927421 4.898156 4.967835 5.755522 2.841867 3.682254 0.000000 2.956680 3.368578 3.709500 3.719858 4.257291 4.291728 4.972680 1.499445 0.000000 2.873876 2.060541 6.146100 5.322262 6.646641 2.406888 2.458753 1.527250 2.591083 0.000000 3.611961 3.749279 4.238596 2.415904 3.757761 5.243000 5.352222 2.552303 1.417366 3.087456 0.000000 3.844040 4.172201 2.398143 4.227271 3.740308 5.028947 6.142632 2.504359 1.414463 3.778409 2.445526 0.000000 5.000640 5.133226 1.403040 3.758582 2.452665 6.417104 7.394947 3.815765 2.460799 4.972059 2.838911 1.413064 0.000000 4.816035 4.775788 3.767217 1.412525 2.474856 6.574215 6.736995 3.833364 2.444751 4.451622 1.405626 2.815481 2.456323 0.000000 5.403128 5.418066 2.488963 2.471827 1.412080 7.099582 7.664406 4.344750 2.846010 5.259809 2.463522 2.452690 1.423999 1.427161 0.000000 3.235329 2.878235 7.388052 6.799916 8.128648 1.387311 1.249277 2.586724 3.955997 1.527402 4.569766 5.015160 6.316630 5.954051 6.728459 0.000000 7.359651 6.811423 1.480965 5.428428 2.968438 8.348537 9.567491 6.053876 4.816225 7.140077 5.153052 3.593157 2.465084 4.441674 3.087425 8.431358 0.000000 7.039389 5.991329 5.449331 1.482966 3.085025 8.482005 8.257649 5.978221 4.714667 6.176242 3.504638 5.064637 4.410412 2.442426 3.095299 7.671983 5.530470 0.000000 7.016560 7.751288 3.862375 3.123634 1.486935 9.304581 9.692156 6.472350 5.021649 7.408245 4.378823 4.648775 3.477843 3.108537 2.431445 8.858028 4.116429 3.558483 0.000000 4.536578 4.639274 8.644502 9.039640 9.974176 1.483667 2.751874 4.278089 5.750465 3.780493 6.688893 6.444598 7.846378 8.037408 8.567871 2.429901 9.720131 9.927576 10.745306 0.000000 2.564068 3.184770 4.861135 5.861871 6.242411 2.463224 3.992368 1.098945 2.176547 2.172832 3.470049 2.617808 4.028379 4.617402 4.859022 2.772676 6.018777 6.802575 7.046902 3.836975 0.000000 3.095358 2.556036 6.553552 4.814272 6.582307 3.325852 2.590989 2.210111 2.881764 1.098768 2.857807 4.242854 5.259737 4.201920 5.255787 2.146622 7.518813 5.691547 7.218435 4.563489 3.110416 0.000000 3.603164 3.724104 5.332329 2.593845 4.617546 5.194503 4.827951 2.818705 2.204827 2.869690 1.094131 3.453173 3.932368 2.145921 3.437243 4.270103 6.219929 3.679515 5.089109 6.568959 3.877630 2.267025 0.000000 3.997967 4.441608 2.572904 5.321968 4.603614 4.779754 6.273856 2.722971 2.191424 4.073651 3.447343 1.094808 2.154128 3.910036 3.431464 5.068550 3.787098 6.127002 5.513833 6.095559 2.373919 4.756565 4.378003 0.000000 7.756905 7.214703 2.139099 4.958960 2.260983 8.983246 9.988223 6.517597 5.146750 7.531742 5.186148 4.099074 2.768462 4.214912 2.854102 8.915098 1.101854 4.908500 3.367006 10.401688 6.648871 7.762384 6.201015 4.526736 0.000000 8.024989 7.707412 2.059024 6.447962 3.851059 9.004055 10.384346 6.825486 5.675736 7.995784 6.130018 4.355357 3.337093 5.457612 4.071804 9.212145 1.100352 6.575944 4.796654 10.316118 6.668262 8.443846 7.212700 4.336433 1.813452 0.000000 7.504373 6.251683 2.129676 5.620739 3.515851 8.033932 9.275259 5.945796 4.805951 6.876386 5.193848 3.660890 2.778996 4.612536 3.434263 8.138083 1.106927 5.568956 4.853650 9.391672 5.855753 7.311412 6.219407 3.799051 1.811998 1.806518 0.000000 7.713015 6.833110 6.443098 2.066085 3.886115 9.295355 8.856520 6.828948 5.627654 6.933119 4.321742 6.070037 5.421580 3.331314 4.055160 8.387101 6.510824 1.100336 4.024919 10.711865 7.719024 6.318934 4.299600 7.148348 5.804003 7.525126 6.601262 0.000000 7.537210 6.479597 4.946484 2.142487 2.403042 8.973795 8.994467 6.396219 5.013779 6.774894 3.997430 5.054640 4.138050 2.731521 2.836665 8.297183 4.799082 1.104490 3.022304 10.445850 7.103588 6.430689 4.419412 6.062937 4.049807 5.799216 4.889645 1.812917 0.000000 7.046387 5.264275 5.706702 2.130708 3.745460 8.035829 7.756721 5.753977 4.625647 5.738110 3.489544 5.077732 4.616083 2.748153 3.500082 7.201541 5.744643 1.106254 4.488880 9.459402 6.553740 5.272107 3.568380 6.093351 5.254818 6.829259 5.570632 1.806967 1.811680 0.000000 8.114773 8.640256 4.477722 3.908739 2.070819 10.338802 10.735437 7.519099 6.048723 8.430953 5.394767 5.594112 4.322788 4.063893 3.325782 9.899243 4.412978 4.005123 1.100434 11.788830 8.064252 8.235446 6.085430 6.413387 3.486879 4.974455 5.172111 4.327495 3.272324 4.965731 0.000000 6.781175 7.614966 4.631338 2.449941 2.139155 9.196602 9.322178 6.368763 4.977093 7.156200 4.080166 4.917533 3.952960 2.841228 2.709639 8.601554 5.010394 3.047449 1.104191 10.626477 7.087373 6.810997 4.584481 5.885281 4.300255 5.781396 5.634927 3.318326 2.814132 4.070827 1.813014 0.000000 6.684768 8.017868 3.624786 3.799965 2.132096 9.183066 9.716731 6.368312 4.994181 7.469503 4.577505 4.501490 3.413131 3.517443 2.730491 8.842616 4.139186 4.497369 1.105046 10.579869 6.859395 7.362020 5.346014 5.242491 3.582540 4.657935 5.022471 4.997708 4.047673 5.378357 1.808618 1.813286 0.000000 5.376267 4.642170 9.326920 9.447346 10.529471 2.129594 2.721164 4.919848 6.348633 4.126558 7.174156 7.110865 8.481382 8.522122 9.129355 2.715743 10.310688 10.227194 11.362987 1.102688 4.573103 4.817184 6.964314 6.826745 10.966981 10.953183 9.890696 10.983554 10.790561 9.658136 12.389673 11.206000 11.285655 0.000000 4.996354 5.159041 8.608822 9.587641 10.229795 2.058239 3.814432 4.682728 6.097955 4.463653 7.191193 6.570444 7.970697 8.480661 8.845413 3.306364 9.668486 10.466762 11.043047 1.098292 4.004449 5.367303 7.218698 6.046525 10.439927 10.163762 9.332699 11.313885 10.891135 10.019989 12.067864 11.027346 10.815037 1.817919 0.000000 4.335382 5.349755 9.114589 9.264280 10.338259 2.127508 2.751566 4.586484 6.085613 4.131471 6.946135 6.870140 8.272111 8.325204 8.929228 2.724429 10.284930 10.261858 10.977480 1.102673 4.280699 4.749272 6.735677 6.575299 10.925708 10.882905 10.051920 10.983464 10.834547 9.867787 12.049301 10.792358 10.757447 1.801530 1.817129 0.000000 C13H16Br2O5 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 0 395.9440999999999 AuxInfo=1/0/N:17,18,19,20,12,11,9,13,14,8,10,15,16,1,2,7,3,4,5,6/E:(1,2)(5,6)(8,9)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:36BrBrOOOOO1CC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s8;s9;s9;s3s12;s4s11;s5s13s14;s6s7s10;s3;s4;s5;s6;s8;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3174277 0.1243465 0.1131594 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= 9810 LenP2D= 30940. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 234 RedAO= T EigKep= 3.45D-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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -906.424068407794 -906.460059123132 -0.035990715338 -906.454470862772 0.005588260360 -906.249507436933 0.204963425839 -906.691672169573 -0.442164732640 -906.702423924710 -0.010751755137 -906.704455942772 -0.002032018062 -906.704835929038 -0.000379986266 -906.704862651506 -0.000026722467 -906.704874958308 -0.000012306802 -906.704876402562 -0.000001444254 -906.704876445279 -0.000000042717 -906.704876468845 -0.000000023566 -906.704876472095 -0.000000003250 -906.704876472854 -0.000000000759 -906.704876472952 -0.000000000098 -906.704876472950 0.000000000002 -906.704876473 17 8.847905549196e+02 -5.114802936639e+03 1.820547574403e+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=384500932. 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. 110 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.65D+02 8.19D+00. AX will form 110 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.53D+02 1.93D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 5.08D-01 8.11D-02. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.36D-04 1.46D-03. 85 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.84D-08 1.72D-05. 5 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.29D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.47D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 527 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.055 21.272 183.812 6.386 0.984 176.283 405.214 59.304 343.418 33.945 8.415 352.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3030.300S 2018-03-16T21:42:37.000+01:00 -18.82296 -18.79715 -18.79086 -18.78856 -18.77674 -10.04954 -9.99236 -9.98452 -9.97568 -9.97477 -9.97437 -9.95965 -9.95064 -9.94759 -9.94204 -9.93815 -9.91775 -9.91757 -1.02564 -0.98055 -0.96274 -0.95214 -0.94777 -0.80959 -0.78015 -0.74152 -0.70298 -0.69877 -0.69264 -0.66199 -0.64978 -0.63057 -0.62504 -0.59826 -0.55454 -0.53522 -0.52314 -0.48452 -0.47988 -0.46259 -0.45837 -0.44196 -0.43629 -0.43178 -0.42509 -0.41527 -0.41172 -0.40481 -0.40296 -0.39500 -0.39359 -0.38801 -0.38185 -0.37703 -0.36797 -0.35984 -0.34924 -0.34100 -0.32682 -0.31598 -0.31334 -0.30806 -0.28926 -0.27323 -0.26518 -0.26192 -0.25598 -0.25199 -0.24772 -0.24323 -0.23981 -0.23164 -0.21382 -0.20302 -0.11256 -0.08772 -0.04540 -0.04153 -0.00894 0.01168 0.02383 0.02865 0.04214 0.04443 0.04554 0.05229 0.05667 0.06283 0.06424 0.08083 0.09863 0.10570 0.11264 0.11609 0.12363 0.13084 0.13283 0.13904 0.14292 0.14860 0.15349 0.15567 0.16640 0.16689 0.16931 0.17635 0.17870 0.18094 0.18465 0.19511 0.19897 0.20567 0.21573 0.22519 0.23128 0.23504 0.23754 0.24052 0.24665 0.25932 0.26626 0.27605 0.28665 0.29107 0.29764 0.30098 0.31033 0.31378 0.31497 0.32225 0.33109 0.34415 0.35749 0.35902 0.36443 0.37240 0.37805 0.38531 0.39640 0.39930 0.40462 0.41243 0.41327 0.42154 0.42776 0.43902 0.44738 0.45440 0.46630 0.46981 0.47227 0.49412 0.49712 0.50907 0.51897 0.53578 0.55108 0.56283 0.56763 0.58858 0.59592 0.62184 0.62914 0.64585 0.68311 0.69617 0.73289 0.74379 0.75287 0.77809 0.79297 0.80903 0.81257 0.81681 0.83719 0.85058 0.85327 0.87315 0.88508 0.89081 0.90438 0.91363 0.93269 0.94882 0.96071 0.97694 0.98681 1.01211 1.02788 1.03666 1.04778 1.06190 1.07533 1.08558 1.10283 1.11182 1.11838 1.11956 1.13108 1.15158 1.16230 1.16723 1.17368 1.19240 1.20470 1.24518 1.29138 1.32768 1.40850 1.64111 1.70137 1.70549 1.73721 1.76949 6.02458 7.33346 22.28194 22.40624 22.48847 22.50859 22.52071 22.52641 22.52717 22.57070 22.59188 22.62779 22.65996 22.70953 22.78253 41.48753 41.53068 41.53200 41.54971 41.56769 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 O 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 -0.015370 0.032254 -0.286793 -0.304042 -0.308025 -0.246664 -0.207116 -0.664957 0.730317 -0.573507 -0.489851 -0.599598 0.259019 0.272466 0.031857 0.332096 -0.523369 -0.527295 -0.524122 -0.490160 0.355842 0.350487 0.251851 0.260513 0.262653 0.231989 0.217261 0.232957 0.251663 0.228122 0.229615 0.258541 0.235806 0.247821 0.235998 0.251743 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 O C C C C C C C C C C C C C -0.015370 0.032254 -0.286793 -0.304042 -0.308025 -0.246664 -0.207116 -0.309115 0.730317 -0.223020 -0.238000 -0.339085 0.259019 0.272466 0.031857 0.332096 0.188533 0.185447 0.199839 0.245402 0.00000 1.22651564e+00 4.38483497e-01 7.18048379e-01 2.59055366e+02 2.12715254e+01 1.83811767e+02 6.38613477e+00 9.83649792e-01 1.76283480e+02 -8.8566 -4.5777 -3.5565 -0.0003 0.0005 0.0006 17.0076 26.0643 35.0502 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 16.7234 26.0552 35.0204 60.4921 66.9875 71.2597 76.6756 84.9742 91.8562 99.4542 104.0553 111.0093 138.9330 148.8097 156.9742 159.8488 164.0726 174.7627 198.5260 206.7020 226.2470 241.9766 267.7294 284.1979 299.3271 324.1215 367.9982 412.8502 441.2860 483.3297 506.8175 515.4947 553.5921 587.1555 598.3967 640.2095 677.5089 682.3352 718.1749 747.2285 767.7456 795.1979 865.3146 879.9240 886.6833 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