Gaussian 09 GINC-KIMIK2063 CBGUSER 000284666 EM64L-G09RevD.01 29-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 385.9739999999998 0 1 AuxInfo=1/0/N:20,17,15,14,18,13,7,19,16,10,8,6,12,9,11,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:31BrBrO1ONC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s9;s3s8s10;s1s6;s9;s8;s10;s4s13;s15s16;s12;s2s14s18;s4;s7;s7;s5;s13;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29649.inp" -scrdir="/scratch/" chk=000284666.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284666 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 79 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 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 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 16 17 18 18 20 20 20 12 19 11 16 20 7 9 23 7 8 12 21 22 11 14 10 13 11 15 18 16 24 19 25 17 26 17 27 19 28 29 30 31 1.9095 1.9055 1.2148 1.3695 1.4506 1.4751 1.392 1.0174 1.5079 1.4056 1.3994 1.1152 1.122 1.5126 1.3982 1.423 1.4171 1.4688 1.4149 1.3992 1.3956 1.0859 1.3977 1.095 1.3837 1.0973 1.4131 1.0826 1.3966 1.0946 1.0938 1.0938 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 7 9 7 7 8 5 5 5 6 6 21 6 6 11 5 5 10 9 9 11 3 3 8 1 1 6 9 9 16 8 8 19 10 10 17 4 4 13 15 15 16 12 12 19 2 2 14 4 4 4 29 29 30 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 9 23 23 8 12 12 6 21 22 21 22 22 11 14 14 10 13 13 11 15 15 8 10 10 6 18 18 16 24 24 19 25 25 17 26 26 13 17 17 16 27 27 19 28 28 14 18 18 29 30 31 30 31 31 118.3139 123.2196 115.7646 118.7098 117.1932 124.1379 118.6659 111.1196 108.6292 109.2979 113.0304 109.5978 104.9429 120.7114 120.9436 118.3443 124.0127 116.1307 119.7034 126.0899 118.3668 115.4836 119.2828 123.2572 117.2143 121.0095 117.6124 121.3762 119.0193 121.6959 119.2583 118.9327 119.9349 121.1302 122.3543 117.9196 119.7161 112.9128 124.9181 122.1672 117.8666 120.5753 121.5578 118.6391 120.7081 120.6528 119.3657 119.2098 121.4245 110.2703 110.2364 101.6675 112.0621 111.077 111.0643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 20 20 16 16 16 9 9 9 23 23 23 7 7 23 23 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 11 11 5 5 13 13 5 5 10 10 9 9 15 15 9 9 11 11 1 1 6 6 9 9 24 24 8 8 25 25 10 10 26 26 4 4 13 13 12 12 28 28 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 16 16 20 20 20 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 17 17 17 17 19 19 19 19 13 17 29 30 31 6 21 22 6 21 22 10 13 10 13 5 21 22 5 21 22 11 14 11 14 1 18 1 18 3 10 3 10 19 25 19 25 11 15 11 15 16 24 16 24 3 8 3 8 17 26 17 26 19 28 19 28 4 17 4 17 2 18 2 18 16 27 16 27 15 27 15 27 2 14 2 14 179.3441 -0.1697 61.8492 -62.4075 179.7354 -62.9655 172.0896 58.1138 99.5268 -25.418 -139.3939 -0.6975 -176.1714 -162.7044 21.8216 70.9963 -166.5715 -49.9067 -108.3585 14.0737 130.7385 -0.7447 178.9407 178.6467 -1.6679 1.0177 -179.4961 -178.3282 1.158 126.6606 -58.8468 -53.0328 121.4597 1.2254 -178.2504 -179.0819 1.4423 16.3452 -166.6012 -168.3332 8.7203 170.0042 -8.1109 -5.677 176.2079 -150.8617 34.8836 32.0103 -142.2444 -6.1817 174.9729 171.1809 -7.6644 179.2857 -0.7409 -0.2174 179.756 -179.7041 -0.175 -1.5423 177.9867 179.7201 -0.2516 -0.8105 179.2177 0.4732 -179.3407 179.2985 -0.5154 -177.7253 2.0867 2.8037 -177.3843 179.7809 -0.2474 -0.1926 179.7792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 9870 NPrTT= 49878 LenC2= 8945 LenP2D= 29368. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 4.27D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00598 0.01024 0.01286 0.01412 0.01613 0.01684 0.01784 0.01864 0.01966 0.01992 0.02040 0.02090 0.02091 0.02094 0.02103 0.02113 0.02115 0.02125 0.02134 0.02160 0.02166 0.02236 0.04338 0.05851 0.07193 0.09752 0.09953 0.10619 0.10644 0.15548 0.15836 0.15972 0.15991 0.15997 0.16000 0.16024 0.16058 0.16384 0.16622 0.17792 0.18165 0.20601 0.22260 0.22886 0.23552 0.23861 0.24158 0.24451 0.24631 0.24818 0.24956 0.25005 0.25051 0.26057 0.29253 0.30875 0.31343 0.32147 0.32637 0.33626 0.33896 0.33995 0.34280 0.34298 0.34380 0.34575 0.35330 0.35857 0.36335 0.38004 0.39357 0.40550 0.41058 0.42256 0.42941 0.43967 0.44667 0.44901 0.45675 0.45788 0.45971 0.46309 0.47011 0.49115 0.53478 0.87777 RFO step: Lambda=-1.97224180D-07. 1 2 3 0.00212472 0.00000218 0.00000000 0.00000369 0.00000346 0.00000346 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.73143 3.70406 2.41440 2.63991 2.77432 2.76762 2.62571 1.92650 2.86774 2.69002 2.67159 2.08023 2.09804 2.87072 2.68015 2.73307 2.68763 2.81834 2.70210 2.66443 2.65505 2.06986 2.65225 2.06469 2.64023 2.06883 2.69709 2.06528 2.66618 2.06385 2.09070 2.09086 2.07780 2.05921 2.14876 2.06094 2.05840 2.05136 2.17622 2.05550 1.94747 1.89343 1.90546 1.93479 1.90228 1.87897 2.15747 2.10549 2.02000 2.14257 2.05468 2.08490 2.22955 2.04464 2.00198 2.03698 2.10142 2.13435 2.10786 2.03309 2.14220 2.11366 2.10287 2.06550 2.08386 2.07080 2.12845 2.15249 2.02966 2.10000 2.01278 2.16931 2.10090 2.06525 2.09587 2.12163 2.05566 2.11232 2.11516 2.08681 2.07298 2.12340 1.94066 1.94155 1.83131 1.91694 1.91558 1.91612 3.10600 -0.01406 1.08157 -1.06100 -3.13187 -1.31812 2.82867 0.78565 2.01325 -0.12315 -2.16617 0.28702 -2.80540 -3.04408 0.14668 1.18332 -2.98739 -0.92231 -1.97492 0.13756 2.20264 -0.01355 3.10453 -3.13968 -0.02159 0.01410 -3.11919 3.13902 0.00573 2.53985 -0.75603 -0.57929 2.40801 0.02593 -3.10256 -3.13739 0.01730 0.28686 -2.98934 -2.90472 0.10227 3.03453 -0.05463 -0.05958 3.13445 -3.02133 0.28011 0.25208 -2.72967 -0.07483 3.11572 2.94970 -0.14294 -3.12796 0.00405 0.00566 3.13767 -3.13786 -0.01689 -0.04761 3.07336 3.12717 -0.01416 -0.02797 3.11388 0.00095 -3.10952 3.09170 -0.01877 -3.11766 -0.00767 0.04650 -3.12670 3.14042 -0.00142 0.00843 -3.13341 0.00006 0.00003 0.00014 0.00009 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00005 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00005 -0.00004 -0.00002 -0.00003 -0.00003 0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 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 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00023 0.00027 0.00016 0.00012 -0.00007 0.00001 0.00000 0.00007 0.00005 -0.00002 -0.00006 0.00000 -0.00002 -0.00004 -0.00002 0.00004 -0.00012 0.00020 0.00004 -0.00002 -0.00006 0.00008 0.00006 -0.00006 0.00006 -0.00002 -0.00006 0.00002 -0.00003 -0.00004 0.00004 0.00005 -0.00003 -0.00037 0.00007 -0.00001 -0.00044 0.00015 0.00008 -0.00022 -0.00010 -0.00010 0.00016 -0.00031 -0.00004 0.00042 -0.00033 0.00026 0.00008 0.00013 0.00005 -0.00018 0.00007 0.00008 -0.00012 0.00026 0.00008 -0.00049 -0.00021 0.00002 0.00019 0.00021 -0.00013 -0.00009 -0.00025 0.00032 -0.00008 0.00002 0.00005 -0.00006 -0.00002 0.00003 -0.00001 -0.00008 0.00000 0.00007 -0.00014 0.00006 0.00007 0.00000 -0.00015 0.00015 0.00007 0.00005 -0.00004 -0.00016 0.00003 0.00006 0.00041 0.00020 -0.00028 -0.00016 -0.00023 0.00087 0.00139 0.00086 0.00279 0.00331 0.00277 -0.00081 -0.00088 -0.00269 -0.00276 0.00056 0.00015 0.00046 0.00075 0.00034 0.00064 -0.00022 0.00012 -0.00040 -0.00006 -0.00054 -0.00023 -0.00035 -0.00004 -0.00047 -0.00144 -0.00080 -0.00177 0.00013 0.00027 0.00044 0.00058 -0.00096 -0.00058 -0.00089 -0.00050 0.00045 0.00055 0.00037 0.00047 0.00144 0.00243 0.00104 0.00204 0.00021 -0.00004 0.00056 0.00032 0.00035 0.00030 0.00005 0.00000 -0.00015 0.00006 -0.00025 -0.00004 -0.00027 -0.00011 -0.00042 -0.00025 0.00020 0.00053 0.00046 0.00079 -0.00012 -0.00046 -0.00034 -0.00068 0.00019 0.00002 0.00024 0.00007 0.00023 -0.00002 0.00000 0.00014 0.00000 -0.00004 -0.00002 -0.00006 0.00000 0.00006 0.00001 -0.00007 0.00003 -0.00015 -0.00007 0.00001 0.00007 -0.00018 -0.00015 -0.00003 0.00002 -0.00003 -0.00004 0.00003 0.00003 0.00005 -0.00006 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00010 -0.00019 -0.00001 0.00006 -0.00021 0.00022 -0.00002 -0.00008 0.00015 0.00009 0.00003 -0.00010 -0.00009 -0.00006 -0.00003 0.00010 0.00004 -0.00002 -0.00002 0.00008 0.00005 -0.00012 0.00018 -0.00011 -0.00007 0.00008 -0.00015 0.00007 -0.00006 0.00011 -0.00004 0.00000 -0.00007 0.00008 0.00003 -0.00004 0.00001 -0.00009 0.00000 0.00007 -0.00005 -0.00007 0.00013 -0.00012 0.00005 0.00008 -0.00007 -0.00003 0.00010 -0.00004 -0.00003 0.00016 0.00001 -0.00005 -0.00004 -0.00019 0.00049 -0.00006 -0.00002 -0.00005 0.00003 -0.00006 -0.00009 0.00094 0.00085 0.00082 -0.00034 -0.00024 -0.00125 -0.00116 0.00092 0.00107 0.00092 0.00060 0.00076 0.00061 -0.00082 -0.00047 -0.00053 -0.00018 0.00070 0.00028 0.00038 -0.00004 -0.00001 0.00003 -0.00035 -0.00031 0.00028 -0.00013 0.00061 0.00019 -0.00029 -0.00017 -0.00039 -0.00027 0.00013 -0.00008 0.00022 0.00000 0.00078 0.00071 0.00065 0.00058 0.00023 0.00007 0.00034 0.00019 -0.00026 -0.00020 0.00015 0.00020 0.00055 -0.00010 0.00076 0.00011 0.00010 -0.00017 0.00052 0.00026 -0.00012 -0.00022 0.00004 -0.00006 -0.00066 -0.00056 0.00005 0.00015 -0.00031 -0.00004 -0.00036 -0.00009 0.00045 0.00025 0.00017 0.00027 -0.00007 -0.00003 -0.00002 0.00001 0.00004 0.00005 -0.00005 -0.00007 0.00001 -0.00019 -0.00010 0.00006 -0.00005 0.00003 -0.00011 -0.00005 -0.00004 0.00005 0.00003 -0.00003 0.00009 0.00002 -0.00011 0.00000 -0.00003 -0.00004 0.00004 0.00002 0.00001 -0.00026 -0.00010 0.00000 -0.00035 -0.00006 0.00030 -0.00024 -0.00019 0.00005 0.00024 -0.00028 -0.00014 0.00033 -0.00039 0.00023 0.00018 0.00017 0.00004 -0.00020 0.00015 0.00014 -0.00023 0.00045 -0.00002 -0.00055 -0.00013 -0.00013 0.00026 0.00015 -0.00001 -0.00013 -0.00025 0.00025 0.00000 0.00005 0.00001 -0.00005 -0.00011 0.00004 0.00007 -0.00013 -0.00007 0.00020 -0.00026 0.00011 0.00015 -0.00007 -0.00018 0.00025 0.00003 0.00002 0.00012 -0.00015 -0.00002 0.00002 0.00022 0.00068 -0.00034 -0.00018 -0.00028 0.00090 0.00133 0.00076 0.00373 0.00416 0.00359 -0.00115 -0.00113 -0.00394 -0.00392 0.00147 0.00123 0.00138 0.00135 0.00110 0.00125 -0.00105 -0.00035 -0.00093 -0.00024 0.00016 0.00005 0.00003 -0.00007 -0.00048 -0.00141 -0.00115 -0.00208 0.00041 0.00014 0.00105 0.00078 -0.00126 -0.00075 -0.00128 -0.00077 0.00058 0.00047 0.00059 0.00048 0.00222 0.00314 0.00169 0.00262 0.00044 0.00003 0.00091 0.00050 0.00010 0.00010 0.00020 0.00020 0.00040 -0.00005 0.00051 0.00006 -0.00017 -0.00028 0.00011 0.00000 0.00008 0.00031 0.00050 0.00073 -0.00078 -0.00102 -0.00029 -0.00053 -0.00012 -0.00002 -0.00012 -0.00002 3.73189 3.70431 2.41456 2.64018 2.77425 2.76759 2.62569 1.92651 2.86778 2.69007 2.67154 2.08016 2.09804 2.87053 2.68006 2.73313 2.68758 2.81837 2.70199 2.66438 2.65501 2.06991 2.65228 2.06466 2.64032 2.06886 2.69698 2.06528 2.66615 2.06381 2.09073 2.09088 2.07781 2.05894 2.14866 2.06095 2.05805 2.05130 2.17652 2.05526 1.94729 1.89348 1.90570 1.93452 1.90214 1.87930 2.15708 2.10572 2.02018 2.14273 2.05472 2.08470 2.22970 2.04478 2.00175 2.03743 2.10140 2.13380 2.10774 2.03296 2.14246 2.11381 2.10286 2.06537 2.08360 2.07105 2.12845 2.15254 2.02967 2.09995 2.01266 2.16934 2.10097 2.06512 2.09579 2.12183 2.05541 2.11243 2.11530 2.08674 2.07280 2.12365 1.94068 1.94157 1.83143 1.91679 1.91555 1.91614 3.10622 -0.01338 1.08123 -1.06118 -3.13215 -1.31722 2.82999 0.78641 2.01697 -0.11900 -2.16258 0.28587 -2.80653 -3.04802 0.14276 1.18479 -2.98617 -0.92093 -1.97357 0.13866 2.20389 -0.01460 3.10418 -3.14061 -0.02183 0.01426 -3.11913 3.13905 0.00565 2.53937 -0.75745 -0.58044 2.40593 0.02634 -3.10242 -3.13635 0.01808 0.28560 -2.99008 -2.90600 0.10150 3.03510 -0.05416 -0.05899 3.13493 -3.01911 0.28325 0.25377 -2.72705 -0.07439 3.11576 2.95060 -0.14244 -3.12786 0.00415 0.00586 3.13787 -3.13746 -0.01693 -0.04710 3.07343 3.12700 -0.01444 -0.02786 3.11388 0.00103 -3.10921 3.09219 -0.01804 -3.11843 -0.00869 0.04621 -3.12723 3.14030 -0.00144 0.00831 -3.13343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000022 0.009470 0.002125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.905865e-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 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 16 17 18 18 20 20 20 12 19 11 16 20 7 9 23 7 8 12 21 22 11 14 10 13 11 15 18 16 24 19 25 17 26 17 27 19 28 29 30 31 1.9746 1.9601 1.2776 1.397 1.4681 1.4646 1.3895 1.0195 1.5175 1.4235 1.4137 1.1008 1.1102 1.5191 1.4183 1.4463 1.4222 1.4914 1.4299 1.41 1.405 1.0953 1.4035 1.0926 1.3971 1.0948 1.4272 1.0929 1.4109 1.0921 1.1063 1.1064 1.0995 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 7 7 9 7 7 8 5 5 5 6 6 21 6 6 11 5 5 10 9 9 11 3 3 8 1 1 6 9 9 16 8 8 19 10 10 17 4 4 13 15 15 16 12 12 19 2 2 14 4 4 4 29 29 30 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 9 23 23 8 12 12 6 21 22 21 22 22 11 14 14 10 13 13 11 15 15 8 10 10 6 18 18 16 24 24 19 25 25 17 26 26 13 17 17 16 27 27 19 28 28 14 18 18 29 30 31 30 31 31 117.9839 123.1151 118.0832 117.9378 117.534 124.688 117.7714 111.5821 108.4855 109.1748 110.8555 108.9927 107.6572 123.614 120.6359 115.7375 122.76 117.7245 119.4562 127.7437 117.1492 114.705 116.7105 120.4022 122.2895 120.7717 116.4876 122.7391 121.1038 120.4858 118.3443 119.3961 118.6481 121.9514 123.3287 116.2909 120.3209 115.3235 124.2921 120.3729 118.3302 120.0843 121.5607 117.7808 121.0273 121.1895 119.5656 118.7728 121.6616 111.1914 111.2428 104.9262 109.8327 109.7544 109.7857 -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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 20 20 16 16 16 9 9 9 23 23 23 7 7 23 23 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 11 11 5 5 13 13 5 5 10 10 9 9 15 15 9 9 11 11 1 1 6 6 9 9 24 24 8 8 25 25 10 10 26 26 4 4 13 13 12 12 28 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 16 16 20 20 20 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 17 17 17 17 19 19 19 13 17 29 30 31 6 21 22 6 21 22 10 13 10 13 5 21 22 5 21 22 11 14 11 14 1 18 1 18 3 10 3 10 19 25 19 25 11 15 11 15 16 24 16 24 3 8 3 8 17 26 17 26 19 28 19 28 4 17 4 17 2 18 2 18 16 27 16 27 15 27 15 27 2 14 2 177.9607 -0.8055 61.9691 -60.7908 -179.4427 -75.5227 162.0707 45.0145 115.3505 -7.0562 -124.1124 16.4453 -160.7376 -174.413 8.4041 67.7991 -171.165 -52.8446 -113.1544 7.8815 126.2019 -0.7765 177.8767 -179.8904 -1.2372 0.8081 -178.7163 179.8526 0.3282 145.5228 -43.3174 -33.1908 137.969 1.4858 -177.7636 -179.7593 0.9913 16.4356 -171.2763 -166.4284 5.8598 173.8656 -3.1299 -3.4137 179.5908 -173.1095 16.049 14.4431 -156.3984 -4.2872 178.5177 169.0051 -8.19 -179.219 0.2319 0.3244 179.7753 -179.7861 -0.9676 -2.7279 176.0906 179.1739 -0.8116 -1.6024 178.4121 0.0544 -178.1622 177.1411 -1.0755 -178.6286 -0.4396 2.6641 -179.1469 179.933 -0.0814 0.483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 385.9739999999998 AuxInfo=1/0/N:20,17,15,14,18,13,7,19,16,10,8,6,12,9,11,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:31BrBrO1ONC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s9;s3s8s10;s1s6;s9;s8;s10;s4s13;s15s16;s12;s2s14s18;s4;s7;s7;s5;s13;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.677569 0.000000 6.330019 5.640529 0.000000 8.473638 9.694736 6.374256 0.000000 4.095200 6.868412 4.180867 4.681409 0.000000 2.890990 4.702835 3.477205 6.631679 2.460202 0.000000 3.252733 6.208747 3.809597 6.066072 1.475080 1.507922 0.000000 4.193143 4.167878 2.358268 6.423900 3.086734 1.405591 2.487313 0.000000 5.254429 6.927068 3.638011 3.619108 1.392003 3.095110 2.522569 3.096273 0.000000 5.826295 6.385433 2.364349 4.165857 2.485719 3.155345 2.996668 2.545116 1.423034 0.000000 5.424028 5.354469 1.214802 5.620925 3.085066 2.536830 2.867570 1.512646 2.577759 1.468804 0.000000 1.909543 4.164362 4.670544 7.669021 3.495403 1.399359 2.569121 2.412668 4.282491 4.462303 3.809287 0.000000 6.245869 7.991696 4.812520 2.304708 2.383965 4.407603 3.774996 4.418353 1.417073 2.455923 3.837705 5.465167 0.000000 4.705121 2.862988 2.957273 7.318500 4.378357 2.439652 3.790809 1.398239 4.290398 3.607028 2.500296 2.796200 5.491383 0.000000 7.218954 7.173358 2.826840 3.686413 3.733034 4.529058 4.390039 3.718433 2.437227 1.414869 2.438752 5.802416 2.803794 4.514649 0.000000 7.525961 8.557634 5.012080 1.369530 3.658420 5.431825 4.933117 5.128870 2.423768 2.801911 4.257510 6.555815 1.395626 6.059007 2.395683 0.000000 7.981983 8.223205 4.208489 2.467370 4.214451 5.514747 5.208973 4.877363 2.835695 2.451918 3.735841 6.734022 2.458549 5.676530 1.383706 1.413081 0.000000 2.842707 2.859843 5.020000 8.438666 4.678043 2.440281 3.848635 2.802514 5.218626 5.155478 4.314857 1.399231 6.369169 2.437139 6.357006 7.314614 7.345968 0.000000 4.151768 1.905488 4.300422 8.266388 5.016676 2.797362 4.303547 2.408261 5.202719 4.789227 3.784714 2.404479 6.363266 1.397738 5.793059 7.080731 6.868159 1.396589 0.000000 9.834645 10.554685 7.069489 1.450634 6.016914 7.829779 7.339989 7.441936 4.841641 5.090612 6.493082 8.906513 3.651230 8.227323 4.248947 2.421679 2.868869 9.580595 9.257496 0.000000 2.717311 6.762835 4.843535 6.768746 2.114336 2.198450 1.115172 3.435492 3.411600 4.075037 3.962825 2.745713 4.487640 4.623374 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0.000000 10.497187 10.941249 6.879677 2.133920 6.429827 8.167969 7.669834 7.642222 5.163456 5.219651 6.516815 9.374754 4.098432 8.455440 4.215976 2.785334 2.882100 10.058157 9.615095 1.106350 8.481570 7.683233 6.621108 4.528792 8.321382 4.754625 2.387902 11.040987 0.000000 10.579539 11.561936 6.938421 2.134623 6.358744 8.260147 7.503807 7.844009 5.136559 5.227348 6.598625 9.571771 4.073967 8.846583 4.219361 2.777900 2.877012 10.419955 10.065766 1.106435 8.252236 7.309370 6.559476 4.479694 8.778702 4.776670 2.396795 11.443250 1.810752 0.000000 10.937301 12.188818 8.103314 2.048376 6.812867 8.902133 8.142078 8.627978 5.728267 6.143425 7.578003 10.095297 4.415005 9.611343 5.350617 3.326340 3.963278 10.953137 10.706786 1.099523 8.785384 8.167080 6.777717 4.461462 9.630816 6.060533 3.690890 11.906206 1.804234 1.804650 0.000000 0.2852923 0.1098684 0.0842858 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= 218 218 219 219 219 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9870 NPrTT= 49878 LenC2= 8870 LenP2D= 28970. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 4.24D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 217 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -808.830876600571 -808.499061152885 0.331815447686 -808.718541074315 -0.219479921430 -808.888272343881 -0.169731269566 -809.101877334530 -0.213604990649 -809.103657373960 -0.001780039429 -809.108830940045 -0.005173566085 -809.109957194910 -0.001126254865 -809.109998221948 -0.000041027038 -809.110001820443 -0.000003598495 -809.110002399985 -0.000000579541 -809.110002433437 -0.000000033452 -809.110002440906 -0.000000007470 -809.110002441990 -0.000000001084 -809.110002442077 -0.000000000086 -809.110002442102 -0.000000000025 -809.110002442097 0.000000000005 -809.110002442 17 7.884026739574e+02 -4.656157070427e+03 1.667992421527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399628. IVT= 171828 IEndB= 171828 NGot= 402653184 MDV= 84948757 LenX= 84948757 LenY= 84898140 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.39752332e+00 8.24311401e-01 -6.48596368e-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 35 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006184624 0.020502022 -0.000805481 -0.012199279 -0.012624158 -0.009644994 -0.005618854 -0.065546937 0.048777643 0.009656620 0.007643769 -0.006564078 -0.013463161 -0.002216019 0.003093474 0.002946070 0.010911575 0.005626455 0.005670778 0.006143185 0.012879032 0.004278544 -0.000774191 0.001510086 0.003091856 0.018645987 -0.007184735 0.003685489 -0.001106071 0.004475516 -0.004527315 0.055430408 -0.037371026 0.000148496 -0.009901611 -0.001421147 -0.009112946 -0.009004887 0.005418863 0.000399991 -0.012082208 -0.000291172 -0.003345748 -0.009631205 0.005987697 -0.004989581 0.006732524 -0.002749145 0.006250208 -0.000463081 -0.000173439 -0.010883823 0.006046093 -0.006735597 0.005328568 0.000833833 0.003703943 0.002886444 0.011710188 -0.005106611 0.002871076 -0.007697069 -0.004737014 0.000914404 0.000619507 -0.007741318 0.004086042 0.001870236 -0.001058656 0.001818367 0.005151365 -0.000253915 -0.000143302 0.001113917 0.000153373 -0.001674793 0.001457534 -0.001049739 0.004796477 -0.005054276 -0.000873941 0.000855199 -0.000378230 0.000698974 0.001349595 -0.007940725 -0.003277817 0.005108350 -0.004885286 0.005169643 0.006000853 -0.005506187 -0.000454875 0.065546937 0.012656931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.126416155680 -809.126444879983 -0.000028724303 -809.126443809992 0.000001069991 -809.126445218611 -0.000001408619 -809.126445263748 -0.000000045137 -809.126445279070 -0.000000015322 -809.126445279779 -0.000000000709 -809.126445279846 -0.000000000067 -809.126445279881 -0.000000000035 -809.126445279853 0.000000000028 -809.126445280 10 7.875193906324e+02 -4.609877893936e+03 1.645396888506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399628. IVT= 171828 IEndB= 171828 NGot= 402653184 MDV= 84948757 LenX= 84948757 LenY= 84898140 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807827 -18.746070 -14.038974 -9.991657 -9.984258 -9.982460 -9.979025 -9.974342 -9.961998 -9.960757 -9.948719 -9.942946 -9.942761 -9.931883 -9.922961 -9.917095 -9.913082 -9.911698 -0.983762 -0.942256 -0.885694 -0.827888 -0.784381 -0.777866 -0.757853 -0.719560 -0.708496 -0.700360 -0.682182 -0.654415 -0.630884 -0.605243 -0.575315 -0.556710 -0.548236 -0.513734 -0.507400 -0.477196 -0.472909 -0.460962 -0.446209 -0.441229 -0.425107 -0.422001 -0.410561 -0.399928 -0.392275 -0.383236 -0.381063 -0.378160 -0.367069 -0.361865 -0.352941 -0.345005 -0.337927 -0.333353 -0.325798 -0.306237 -0.302668 -0.292067 -0.276208 -0.271962 -0.263931 -0.261750 -0.241295 -0.230159 -0.209102 -0.203990 -0.192905 -0.104806 -0.075119 -0.064490 -0.054558 -0.043610 -0.037324 -0.000049 0.016691 0.031204 0.032949 0.042596 0.048599 0.055120 0.058322 0.069137 0.074410 0.081819 0.089669 0.100266 0.110173 0.126810 0.132069 0.139673 0.142810 0.153166 0.159022 0.161837 0.163073 0.172263 0.180943 0.185014 0.188131 0.192541 0.208279 0.215209 0.220951 0.228601 0.240659 0.249167 0.255534 0.262873 0.269310 0.279653 0.281679 0.290667 0.297610 0.301230 0.306312 0.310972 0.313128 0.323078 0.327235 0.338252 0.347621 0.351345 0.355276 0.364166 0.370590 0.374960 0.378501 0.382759 0.390918 0.395776 0.398583 0.400606 0.406138 0.411524 0.417284 0.423393 0.425994 0.432474 0.447816 0.453518 0.459986 0.466043 0.470053 0.472585 0.490502 0.499581 0.508511 0.519784 0.525401 0.542344 0.553627 0.575619 0.580891 0.597319 0.599713 0.605200 0.626593 0.643023 0.657438 0.670247 0.689990 0.716086 0.728583 0.754150 0.770687 0.772976 0.778018 0.787431 0.820445 0.830626 0.850795 0.857191 0.881124 0.902519 0.915728 0.926774 0.937057 0.960430 0.973844 0.984800 1.009997 1.016445 1.035511 1.042396 1.069797 1.085572 1.091455 1.097390 1.103527 1.138476 1.148610 1.192899 1.197769 1.250575 1.260429 1.301406 1.344453 1.374989 1.426888 1.520025 1.701060 1.777756 7.354286 8.262082 22.237755 22.384046 22.499519 22.500997 22.528704 22.559348 22.572483 22.602518 22.621958 22.667916 22.683294 22.694232 22.709995 22.771615 22.779922 31.511143 41.544207 41.563537 29.116368 29.117132 22.045886 15.955463 15.956184 15.956762 15.956831 15.955813 15.958268 15.956797 15.953394 15.953714 15.952891 15.953083 15.953739 15.954087 15.954031 15.952990 2.544836 2.563733 1.827148 1.384246 1.439743 0.988848 1.055379 1.325965 1.695121 1.522273 1.590170 1.634659 1.621334 1.604962 1.527169 1.598987 1.522931 1.469217 1.407842 1.553959 1.142474 1.371902 1.463518 1.375272 1.174301 1.452699 1.235132 1.159585 1.235127 1.486963 1.629454 1.230869 1.166825 1.183201 1.566963 1.414309 1.436100 1.428288 1.724233 0.910633 1.475500 2.070084 1.020522 0.788930 1.404616 0.767394 1.171206 1.090604 1.807749 2.297199 1.596088 1.754395 1.472181 1.522414 1.583993 1.443107 1.549646 1.824725 0.709822 1.791508 0.461485 0.381058 0.370052 0.427097 0.362246 0.995203 1.355773 1.192080 1.715297 1.438750 1.325560 1.506012 1.375813 1.378220 1.587146 1.350790 1.180295 1.377294 1.305477 1.189889 1.677837 1.591051 1.310388 1.972834 1.186544 1.526786 1.120153 1.545438 1.297540 1.752588 1.438254 1.511722 1.512612 1.705666 1.673040 1.687342 1.666427 1.459389 1.833165 1.610253 1.670203 1.791074 1.892247 1.387728 1.572107 1.321348 1.854259 1.597952 2.048005 2.001960 1.778137 1.722593 1.702478 1.872895 2.109066 1.814236 2.050776 2.203767 1.635415 1.905737 1.738730 1.737947 2.187989 1.451739 1.746939 1.669378 1.197412 1.652302 2.326739 1.636832 1.939999 1.957986 1.831082 2.520058 2.029518 2.667140 2.671075 2.361927 2.524962 2.881856 2.669187 2.032557 2.091074 2.264778 2.061289 2.419248 2.280851 2.459889 2.312674 2.528392 2.449601 2.078792 2.553080 2.558634 2.689602 2.445795 2.737222 2.760340 2.661307 2.866269 2.857701 2.975146 2.789304 2.909072 2.890071 2.932403 2.632420 2.722997 2.741795 2.882499 2.791020 2.915151 2.945344 2.870798 2.929038 3.010333 2.856552 2.691422 2.758665 3.033140 2.803294 2.897151 3.067718 3.742576 5.176678 5.365937 3.350068 3.570813 57.407698 57.405753 57.403826 57.391101 57.402358 57.401790 57.407843 57.398911 57.403315 57.393157 57.395328 57.392412 57.399344 57.383119 57.385023 80.071258 105.841603 105.843380 7.875193906324D+02 PT3102.900S 2018-03-29T14:41:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.020206 0.039379 -0.167954 -0.256418 -0.395992 0.440405 -0.645157 0.299025 0.359838 0.172708 -0.061952 -0.421107 -0.575129 -0.334016 -0.337248 0.362971 -0.409867 -0.159221 -0.239848 -0.537972 0.253083 0.258623 0.307917 0.257359 0.280476 0.265457 0.252919 0.270282 0.227874 0.226909 0.246453 0.00000 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-0.13393 0.11268 -0.70121 0.50646 -0.72147 0.31120 -0.17676 -0.15511 -0.44765 -0.30053 0.09668 -0.13998 -0.38513 0.10447 0.83991 0.09519 -0.46737 -0.01363 -0.54820 -0.29762 -0.21591 -0.58664 -0.42958 0.01838 -0.02207 0.22918 0.47449 0.07528 0.11225 -0.06983 0.18968 0.16832 -0.40392 -0.31536 -0.24692 0.42026 -0.41659 -0.32551 0.27669 -0.23344 -0.03891 -0.04179 0.03628 0.21734 -0.51887 0.13326 0.20478 0.23310 0.07468 -0.12067 0.08944 0.28886 0.53712 -1.22212 -0.60672 0.67746 -0.00925 -0.35009 -0.43830 0.05223 -0.26167 -0.09722 0.27161 0.26166 0.28971 -0.36117 -0.56171 1.60515 0.14402 0.06864 1.27160 0.25166 -0.62917 -1.27877 -0.79483 -0.15545 0.03665 -1.11606 0.20857 -0.71174 -0.02088 0.08246 -0.03785 0.10206 -0.37212 -0.07355 -0.00126 -0.03128 -0.00458 0.03719 -0.11498 0.01510 -0.00998 -0.00740 -0.00056 0.00864 -0.00379 0.00051 -0.02425 0.05513 -0.06419 0.01283 -0.00059 -0.01259 0.00266 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.21481 0.78956 1.33952 0.96059 1.36012 0.51727 0.20655 0.55318 0.02462 0.01086 0.01958 1.21490 0.78708 1.16792 1.19147 1.29790 0.37285 0.38521 0.49917 0.01775 0.01845 0.01816 1.13253 0.85916 0.97298 0.87757 1.33322 1.03586 0.99552 0.45310 0.24195 0.34025 1.13233 0.85936 0.94569 0.90038 0.98124 1.17844 1.27003 0.16939 0.37412 0.45227 1.15907 0.83124 0.81329 0.73749 1.00951 0.98865 1.12602 0.20517 0.19351 0.34739 1.17436 0.81381 0.75548 0.38275 0.88332 0.90169 0.80866 -0.12459 -0.19768 0.12361 1.17424 0.81415 0.72430 0.73458 0.82084 0.95836 0.88608 0.11750 0.23678 0.16891 1.17439 0.81374 0.75562 0.48003 0.88667 0.90825 0.79713 0.00434 -0.21319 0.16898 1.17442 0.81385 0.76569 0.35186 0.87977 0.88128 0.79871 -0.08864 -0.09916 0.13707 1.17427 0.81392 0.74088 0.47094 0.89491 0.88421 0.85038 -0.03406 -0.14881 0.22367 1.17457 0.81371 0.77918 0.43287 0.92038 0.83098 0.73026 0.03769 0.09685 0.17004 1.17453 0.81383 0.74036 0.76036 0.91981 0.75716 0.84560 0.11973 0.00936 0.26400 1.17422 0.81410 0.73701 0.56420 0.88642 0.91883 0.86035 0.13542 0.21363 0.25174 1.17437 0.81391 0.75569 0.55321 0.87020 0.96635 0.78015 0.02090 0.20784 0.16557 1.17441 0.81394 0.75418 0.58695 0.90242 0.94336 0.75256 0.03468 0.17193 0.19891 1.17451 0.81394 0.78068 0.32468 0.79483 0.93156 0.79155 -0.06227 -0.05850 0.15723 1.17428 0.81411 0.74110 0.54734 0.92883 0.89139 0.83014 0.12809 0.10143 0.24123 1.17437 0.81401 0.75682 0.51997 0.92584 0.89269 0.80288 0.17146 -0.07093 0.18260 1.17452 0.81397 0.74589 0.69152 0.84903 0.86380 0.81518 0.04425 0.00393 0.22248 1.17435 0.81431 0.74906 0.68934 0.79037 0.87337 0.97082 0.12313 0.15540 0.19458 0.51098 0.24058 0.50887 0.23311 0.49658 0.19159 0.51033 0.24291 0.50625 0.19641 0.50884 0.21213 0.51463 0.23864 0.50866 0.21505 0.51158 0.26125 0.51151 0.26183 0.51268 0.23915 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 Br Br O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.003336 0.029135 -0.242135 -0.263252 -0.411338 0.478589 -0.635743 0.224040 0.385146 0.129673 0.013476 -0.404748 -0.555934 -0.308183 -0.333351 0.351803 -0.397934 -0.169711 -0.224562 -0.534731 0.248438 0.258022 0.311827 0.246757 0.297338 0.279038 0.246726 0.276291 0.227165 0.226658 0.248164 0.00000 1.63918008e+00 1.11344781e+00 -3.29257906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1664 2.8301 -0.8369 5.1057 -116.3214 -132.6931 -139.5412 -9.0532 -1.7765 5.4002 13.1972 -3.1746 -10.0226 -9.0532 -1.7765 5.4002 403.0684 10.1105 48.3761 94.7371 -50.7118 -9.9447 78.9411 0.2262 2.8957 0.6944 -8058.3927 -2371.7644 -623.3110 -224.7063 -255.8630 38.3481 -52.2579 -183.7298 -69.9462 -1937.1824 -1651.9429 -538.6387 -9.1649 -47.3497 4.2838 0 -809.1264453 3.631E-9 4.692E-5 9.8117757,-2.3602008,-7.4515749,-6.7308551,-1.3207494,4.0149299 C01 [X(C15H11Br2N1O2)] 1.6391801 1.1134478 -0.3292579 @ -0.000013408 0.000061315 0.000007135 -0.000021784 -0.000009762 -0.000014447 0.000028455 -0.000134104 0.000045786 0.000104287 0.000057089 -0.000016429 -0.000037557 0.000012322 -0.000042424 -0.000010295 0.000119314 0.000002514 0.000065076 0.000003720 0.000035207 0.000004217 -0.000073613 -0.000016198 -0.000026571 0.000043562 0.000013352 0.000024159 -0.000023476 -0.000013195 -0.000050514 0.000156437 -0.000020657 0.000046879 -0.000182397 -0.000008846 0.000001269 -0.000021416 -0.000000069 0.000010123 -0.000030885 0.000005802 -0.000065993 0.000014620 -0.000021624 -0.000125783 -0.000095569 0.000028202 0.000076590 0.000046675 -0.000005967 -0.000077335 0.000039902 -0.000022776 0.000087171 0.000069049 0.000026958 -0.000036247 0.000024166 0.000003530 -0.000016080 -0.000022093 -0.000002669 -0.000002994 -0.000024084 -0.000006002 0.000027952 -0.000001458 0.000041351 0.000009346 0.000004042 0.000006541 -0.000005586 0.000003661 -0.000005786 0.000000532 -0.000009904 0.000000678 -0.000015241 -0.000015632 -0.000014641 0.000011551 0.000003134 0.000000148 0.000001201 -0.000004879 -0.000000711 -0.000001213 -0.000008310 -0.000002195 0.000007792 -0.000001428 -0.000002565 385.9739999999998 AuxInfo=1/0/N:20,17,15,14,18,13,7,19,16,10,8,6,12,9,11,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:31BrBrO1ONC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s9;s3s8s10;s1s6;s9;s8;s10;s4s13;s15s16;s12;s2s14s18;s4;s7;s7;s5;s13;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000284666 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H11Br2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 385.9739999999998 0 1 AuxInfo=1/0/N:20,17,15,14,18,13,7,19,16,10,8,6,12,9,11,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:31BrBrO1ONC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s9;s3s8s10;s1s6;s9;s8;s10;s4s13;s15s16;s12;s2s14s18;s4;s7;s7;s5;s13;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30262.inp" -scrdir="/scratch/" chk=000284666-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284666 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 79 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 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| 0.000200 0.000055 0.051289 0.016290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.394470e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1367.8351789403 224 514 224 69 69 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 31 31 31 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 0 385.9739999999998 AuxInfo=1/0/N:20,17,15,14,18,13,7,19,16,10,8,6,12,9,11,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:31BrBrO1ONC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s9;s3s8s10;s1s6;s9;s8;s10;s4s13;s15s16;s12;s2s14s18;s4;s7;s7;s5;s13;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.778222 0.000000 6.557922 5.461011 0.000000 8.908281 10.368544 6.411794 0.000000 4.228767 6.979363 4.377594 4.769354 0.000000 2.958735 4.792848 3.638859 6.870476 2.466358 0.000000 3.318179 6.308500 4.117440 6.104463 1.464561 1.517543 0.000000 4.274318 4.248740 2.384303 6.677310 3.084866 1.423500 2.515258 0.000000 5.483612 7.234936 3.763623 3.693956 1.389464 3.203648 2.509788 3.209206 0.000000 6.002863 6.642494 2.405257 4.254335 2.489409 3.233266 2.992683 2.636774 1.446279 0.000000 5.551832 5.393318 1.277645 5.722904 3.129146 2.593903 2.967144 1.519120 2.637558 1.491402 0.000000 1.974590 4.226545 4.767576 8.062754 3.554636 1.413744 2.596836 2.429078 4.470095 4.594581 3.856861 0.000000 6.571306 8.452238 4.877111 2.367405 2.406664 4.562483 3.759656 4.576942 1.422231 2.477399 3.888299 5.745475 0.000000 4.778769 2.920049 2.799029 7.734379 4.409221 2.468899 3.832970 1.418276 4.479914 3.769547 2.488059 2.805248 5.768812 0.000000 7.430088 7.535767 2.759129 3.736510 3.748224 4.633461 4.386544 3.847987 2.454307 1.429891 2.459969 5.977029 2.801292 4.749619 0.000000 7.873741 9.114203 5.035541 1.396980 3.702865 5.617132 4.938021 5.334175 2.461966 2.860752 4.330177 6.869173 1.404994 6.407421 2.425204 0.000000 8.266883 8.718480 4.152066 2.497049 4.244805 5.662076 5.204213 5.050954 2.861462 2.488358 3.776378 6.985779 2.457407 5.987453 1.397149 1.427240 0.000000 2.893164 2.914593 5.019007 8.963232 4.752778 2.478442 3.894056 2.840502 5.463175 5.343689 4.356751 1.409955 6.738591 2.457484 6.612829 7.740776 7.704946 0.000000 4.217266 1.960107 4.178284 8.790350 5.071903 2.832750 4.348583 2.436282 5.437910 4.977931 3.790763 2.415143 6.721033 1.403511 6.062963 7.511679 7.242358 1.410879 0.000000 10.273573 11.271712 7.041234 1.468105 6.106675 8.065006 7.372617 7.693812 4.915729 5.169046 6.575439 9.302430 3.715298 8.656828 4.287558 2.455924 2.892405 10.121461 9.803445 0.000000 2.716024 6.814733 5.171488 6.764471 2.092622 2.168909 1.100809 3.436520 3.372691 4.054403 4.052514 2.721465 4.438729 4.628906 5.424954 5.717679 6.143090 4.125610 4.881224 8.100888 0.000000 4.127698 6.715445 3.749425 6.184323 2.108480 2.152255 1.110234 2.744200 2.725428 2.877220 2.796404 3.331036 3.972213 4.092087 4.140825 4.968179 5.042286 4.519931 4.794502 7.343144 1.784884 0.000000 4.265149 7.637842 5.385159 4.785816 1.019459 3.185997 2.142419 3.987101 2.072970 3.389949 4.130922 4.013018 2.558767 5.242795 4.526458 3.959924 4.783817 5.258905 5.751811 6.212379 2.301147 2.880733 0.000000 6.574456 9.064685 5.876589 2.540718 2.640524 5.014851 4.073131 5.284799 2.191598 3.476432 4.807070 6.055574 1.095324 6.493954 3.895676 2.152907 3.437870 7.135026 7.300151 4.005300 4.512851 4.428136 2.346526 0.000000 5.870961 3.049923 2.476603 7.868292 5.122202 3.447024 4.680241 2.165892 4.922891 3.954024 2.633886 3.897377 6.124917 1.092586 4.638564 6.540259 5.906568 3.455155 2.187829 8.631791 5.567819 4.794542 6.007017 6.961269 0.000000 7.983451 7.398609 2.325303 4.650992 4.625913 5.069063 5.030504 4.049305 3.431386 2.151711 2.570723 6.375715 3.895544 4.719385 1.094779 3.427057 2.166783 6.844680 6.104909 4.965841 6.105493 4.669714 5.482841 4.990222 4.380043 0.000000 9.340110 9.446412 4.755222 2.795255 5.337041 6.681223 6.268845 5.963051 3.954250 3.469363 4.613661 8.003824 3.454888 6.788972 2.162705 2.205513 1.092901 8.652921 8.087233 2.596728 7.217419 6.045356 5.859833 4.346785 6.569161 2.497744 0.000000 2.972235 3.023333 6.082220 9.917966 5.647015 3.465472 4.778545 3.932635 6.453101 6.414893 5.448667 2.183617 7.687066 3.448685 7.690584 8.735073 8.756423 1.092140 2.186161 11.106668 4.825901 5.446224 6.036972 8.000912 4.363270 7.928465 9.710097 0.000000 10.497186 10.941250 6.879677 2.133921 6.429827 8.167969 7.669833 7.642223 5.163457 5.219652 6.516815 9.374754 4.098432 8.455441 4.215975 2.785334 2.882100 10.058158 9.615096 1.106350 8.481570 7.683233 6.621109 4.528792 8.321382 4.754625 2.387902 11.040986 0.000000 10.579539 11.561936 6.938421 2.134623 6.358744 8.260147 7.503806 7.844010 5.136559 5.227348 6.598625 9.571771 4.073968 8.846584 4.219360 2.777901 2.877012 10.419956 10.065766 1.106435 8.252236 7.309369 6.559476 4.479694 8.778702 4.776669 2.396795 11.443249 1.810752 0.000000 10.937300 12.188818 8.103314 2.048376 6.812867 8.902133 8.142078 8.627978 5.728267 6.143426 7.578003 10.095297 4.415005 9.611344 5.350617 3.326340 3.963278 10.953138 10.706787 1.099523 8.785384 8.167080 6.777718 4.461462 9.630817 6.060532 3.690890 11.906206 1.804234 1.804650 0.000000 C15H11Br2NO2 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 0 385.9739999999998 AuxInfo=1/0/N:20,17,15,14,18,13,7,19,16,10,8,6,12,9,11,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:31BrBrO1ONC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s9;s3s8s10;s1s6;s9;s8;s10;s4s13;s15s16;s12;s2s14s18;s4;s7;s7;s5;s13;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2852923 0.1098684 0.0842858 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= 9870 NPrTT= 49878 LenC2= 8870 LenP2D= 28970. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 4.24D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -808.856235641519 -808.816111760036 0.040123881483 -808.509550855269 0.306560904767 -808.930174812297 -0.420623957028 -809.051439995243 -0.121265182946 -809.116917114751 -0.065477119508 -809.124007925544 -0.007090810793 -809.126063082987 -0.002055157443 -809.126298916717 -0.000235833730 -809.126372288024 -0.000073371306 -809.126400357909 -0.000028069885 -809.126405595522 -0.000005237614 -809.126405852520 -0.000000256998 -809.126405919649 -0.000000067129 -809.126405926085 -0.000000006436 -809.126405926985 -0.000000000900 -809.126405927093 -0.000000000108 -809.126405927105 -0.000000000011 -809.126405927111 -0.000000000006 -809.126405927 19 7.875195489642e+02 -4.609878531916e+03 1.645397398085e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399992. IVT= 172192 IEndB= 172192 NGot= 402653184 MDV= 84948393 LenX= 84948393 LenY= 84897776 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652646 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237317. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 95 vectors produced by pass 0 Test12= 1.11D-14 1.04D-09 XBig12= 7.97D+02 1.41D+01. AX will form 95 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.11D-14 1.04D-09 XBig12= 2.09D+02 2.14D+00. 93 vectors produced by pass 2 Test12= 1.11D-14 1.04D-09 XBig12= 1.28D+00 1.85D-01. 93 vectors produced by pass 3 Test12= 1.11D-14 1.04D-09 XBig12= 1.15D-03 3.34D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.04D-09 XBig12= 2.30D-07 6.91D-05. 19 vectors produced by pass 5 Test12= 1.11D-14 1.04D-09 XBig12= 3.09D-11 4.06D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.04D-09 XBig12= 6.10D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 477 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.752 -1.081 235.847 -4.897 -15.262 112.584 563.006 9.344 515.983 -21.078 -79.625 218.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2536.300S 2018-03-29T14:52:13.000+02:00 -18.80783 -18.74607 -14.03897 -9.99165 -9.98425 -9.98246 -9.97902 -9.97434 -9.96200 -9.96076 -9.94872 -9.94294 -9.94275 -9.93188 -9.92295 -9.91708 -9.91308 -9.91169 -0.98376 -0.94225 -0.88569 -0.82788 -0.78437 -0.77786 -0.75784 -0.71955 -0.70849 -0.70036 -0.68218 -0.65441 -0.63088 -0.60524 -0.57531 -0.55671 -0.54823 -0.51373 -0.50740 -0.47720 -0.47290 -0.46096 -0.44621 -0.44123 -0.42511 -0.42200 -0.41056 -0.39992 -0.39227 -0.38324 -0.38106 -0.37816 -0.36707 -0.36186 -0.35294 -0.34500 -0.33792 -0.33335 -0.32579 -0.30623 -0.30266 -0.29207 -0.27620 -0.27195 -0.26393 -0.26174 -0.24128 -0.23015 -0.20910 -0.20399 -0.19290 -0.10480 -0.07512 -0.06448 -0.05456 -0.04361 -0.03732 -0.00004 0.01667 0.03119 0.03291 0.04259 0.04859 0.05513 0.05830 0.06912 0.07441 0.08181 0.08967 0.10027 0.11016 0.12681 0.13206 0.13967 0.14281 0.15316 0.15902 0.16184 0.16309 0.17227 0.18095 0.18503 0.18815 0.19254 0.20832 0.21520 0.22093 0.22863 0.24068 0.24921 0.25553 0.26286 0.26931 0.27970 0.28171 0.29065 0.29756 0.30125 0.30630 0.31097 0.31313 0.32309 0.32721 0.33825 0.34762 0.35137 0.35529 0.36418 0.37060 0.37497 0.37851 0.38275 0.39090 0.39577 0.39858 0.40060 0.40613 0.41153 0.41729 0.42339 0.42598 0.43247 0.44780 0.45352 0.45997 0.46606 0.47003 0.47259 0.49052 0.49960 0.50848 0.51976 0.52535 0.54235 0.55362 0.57563 0.58088 0.59732 0.59970 0.60522 0.62662 0.64303 0.65744 0.67026 0.68997 0.71608 0.72855 0.75414 0.77070 0.77298 0.77804 0.78745 0.82042 0.83067 0.85080 0.85720 0.88111 0.90253 0.91575 0.92679 0.93704 0.96045 0.97386 0.98481 1.00999 1.01647 1.03549 1.04236 1.06978 1.08563 1.09149 1.09740 1.10352 1.13847 1.14862 1.19291 1.19782 1.25056 1.26045 1.30137 1.34446 1.37495 1.42689 1.52006 1.70107 1.77773 7.35433 8.26214 22.23776 22.38405 22.49952 22.50099 22.52871 22.55935 22.57249 22.60252 22.62196 22.66792 22.68330 22.69424 22.71000 22.77162 22.77993 31.51114 41.54420 41.56354 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 Br Br O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.003315 0.029107 -0.242202 -0.263236 -0.411470 0.478505 -0.635865 0.223898 0.385513 0.129488 0.013631 -0.404514 -0.556037 -0.308148 -0.333431 0.351740 -0.397765 -0.169842 -0.224487 -0.534783 0.248472 0.258072 0.311839 0.246766 0.297361 0.279044 0.246677 0.276319 0.227184 0.226675 0.248175 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 N C C C C C C C C C C C C C C C 0.003315 0.029107 -0.242202 -0.263236 -0.099632 0.478505 -0.129321 0.223898 0.385513 0.129488 0.013631 -0.404514 -0.309271 -0.010787 -0.054387 0.351740 -0.151089 0.106477 -0.224487 0.167251 0.00000 1.63168793e+00 1.02279905e+00 -5.72399442e-01 3.41751774e+02 -1.08129271e+00 2.35847221e+02 -4.89741997e+00 -1.52620702e+01 1.12583576e+02 -6.0498 -3.8923 -1.4695 -0.0008 -0.0007 -0.0006 24.0738 37.2013 72.2217 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0600 37.1805 72.2208 80.9235 107.5747 113.1957 118.5372 159.4331 172.1699 188.4142 214.1379 217.5492 245.6575 272.9869 284.9787 314.7899 320.5264 344.4941 372.1329 375.5293 420.6503 445.4786 458.7970 477.8101 528.4559 538.9945 572.4514 573.2796 625.7251 632.9631 657.0354 691.0465 714.8865 722.2023 735.9915 770.8652 808.3799 827.5430 850.0338 875.6956 891.8292 910.2544 930.2512 977.3766 981.6558 1002.6717 1062.8351 1093.0500 1110.7603 1119.7090 1135.3763 1153.9179 1193.3857 1194.1204 1210.9204 1243.2671 1262.6968 1281.9972 1292.7592 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