Gaussian 09 GINC-KIMIK2080 CBGUSER 000295338 EM64L-G09RevD.01 22-Apr-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 349.5665999999998 0 1 AuxInfo=1/0/N:14,11,17,18,16,12,13,10,9,19,15,8,7,1,2,6,4,5,3/E:(3,4)(6,7)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30BrClSO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s7;s7;s9;s8;s8;s9;s2s10;s11s15;s12;s13;s1s17s18;s6;s10;s12;s13;s11;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23179.inp" -scrdir="/scratch/" chk=000295338.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 000295338 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 79 35 32 16 16 14 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 34.9688527 31.9720718 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 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 2 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 (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 1 2 3 3 3 3 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 15 4 5 6 8 7 20 9 10 12 13 11 14 15 21 16 24 17 22 18 23 25 26 27 16 28 19 29 19 30 1.9103 1.7296 1.4468 1.4405 1.7278 1.729 1.4168 1.0296 1.4269 1.4062 1.3994 1.3982 1.3971 1.4944 1.3941 1.0972 1.4005 1.0913 1.3978 1.0975 1.3991 1.0973 1.0996 1.0993 1.0997 1.3913 1.0878 1.3978 1.0915 1.3966 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 7 6 6 9 3 3 12 7 7 11 7 7 15 9 9 16 8 8 17 8 8 18 9 9 9 25 25 26 2 2 10 11 11 15 12 12 19 13 13 19 1 1 17 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 8 6 8 8 7 20 20 9 10 10 12 13 13 11 14 14 15 21 21 16 24 24 17 22 22 18 23 23 25 26 27 26 27 27 10 16 16 15 28 28 19 29 29 19 30 30 17 18 18 121.4902 102.2586 109.5488 109.3871 109.2367 103.2501 126.0595 118.1768 115.594 119.6516 120.4699 119.8708 119.388 120.3666 120.242 119.0119 121.2365 119.7515 118.7414 121.5784 119.5881 121.5352 119.587 118.8772 120.1999 120.2313 119.5661 120.141 120.5543 119.3035 111.6153 112.2476 111.6089 106.481 108.2042 106.3747 118.4612 118.8718 122.667 118.1372 120.722 121.1391 118.8478 120.1789 120.973 118.8988 120.0494 121.0516 119.129 119.2045 121.6665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 8 8 4 4 5 5 6 6 3 3 20 20 6 6 10 10 6 6 9 9 3 3 13 13 3 3 12 12 7 7 14 14 7 7 7 11 11 11 7 7 21 21 9 9 24 24 8 8 22 22 8 8 23 23 2 2 10 10 12 12 29 29 13 13 30 30 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 7 20 7 20 7 20 12 13 12 13 12 13 9 10 9 10 11 14 11 14 15 21 15 21 17 22 17 22 18 23 18 23 16 24 16 24 25 26 27 25 26 27 2 16 2 16 15 28 15 28 19 29 19 29 19 30 19 30 11 28 11 28 1 18 1 18 1 17 1 17 -173.2141 1.8248 -43.1882 131.8506 73.0235 -111.9376 -14.7189 164.6041 -150.0344 29.2886 93.647 -87.03 -161.5288 17.4623 23.3199 -157.689 177.5116 -2.3896 -1.4856 178.6132 -176.7903 6.7152 2.1985 -174.296 179.9554 0.5594 0.6315 -178.7645 179.9763 -0.4199 -0.7065 178.8973 -0.2062 -179.9258 179.6965 -0.023 58.0333 177.4914 -63.191 -121.8672 -2.4092 116.9085 178.7898 -1.2812 -4.6443 175.2847 1.1301 -179.347 -179.1485 0.3745 -0.1259 -179.934 179.2741 -0.534 0.2741 -179.8171 -179.3347 0.5741 179.5497 0.0288 -0.379 -179.8999 179.8013 -0.3104 -0.3922 179.4961 -179.8752 0.2366 0.217 -179.6713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 10296 NPrTT= 50818 LenC2= 9234 LenP2D= 29158. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 4.91D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00141 0.00209 0.00882 0.01098 0.01500 0.01816 0.01894 0.01995 0.02095 0.02101 0.02105 0.02108 0.02115 0.02119 0.02120 0.02125 0.02130 0.02150 0.02166 0.02170 0.02215 0.02390 0.07103 0.07233 0.10182 0.10677 0.12665 0.13374 0.13963 0.15641 0.15904 0.15955 0.15997 0.16000 0.16003 0.16012 0.16030 0.16155 0.16541 0.16975 0.18262 0.18460 0.21523 0.22010 0.22358 0.22673 0.23886 0.24157 0.24301 0.24966 0.25013 0.25049 0.25458 0.26478 0.31958 0.33347 0.33539 0.33735 0.33837 0.33957 0.33979 0.34082 0.34565 0.34588 0.34657 0.34758 0.35165 0.40039 0.41025 0.41914 0.42049 0.42418 0.43577 0.45056 0.45698 0.45840 0.45960 0.46110 0.46373 0.46955 0.50596 0.55963 0.97499 RFO step: Lambda=-3.36013911D-08. 1 2 0.00114550 0.00000047 0.00000026 0.00000007 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 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 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 3.69546 3.45107 3.07190 3.07143 3.43319 3.56424 2.67617 1.93883 2.70789 2.68205 2.65382 2.65132 2.66900 2.86513 2.65458 2.06544 2.67312 2.07121 2.66878 2.06820 2.67143 2.06744 2.09232 2.08298 2.09637 2.65465 2.06498 2.67137 2.06569 2.66789 2.06548 2.13288 1.75944 1.90949 1.96276 1.87285 1.79785 2.21721 1.90068 2.11437 2.04658 2.12925 2.10715 2.05041 2.06999 2.16192 2.05844 2.10577 2.11897 2.06986 2.10761 2.10417 2.13620 2.07134 2.07554 2.05886 2.11087 2.11321 2.05816 2.11194 2.11281 1.94599 1.93539 1.95714 1.88253 1.87274 1.86611 2.06335 2.07925 2.14046 2.05369 2.11621 2.11328 2.07829 2.09945 2.10543 2.07908 2.09715 2.10695 2.07578 2.07754 2.12982 -3.02956 -0.22665 -0.72992 2.07300 1.28081 -2.19946 -0.46733 2.63126 -2.81578 0.28282 1.39294 -1.79165 -2.96385 0.15585 0.55381 -2.60968 3.10942 -0.02818 -0.01058 3.13501 -3.08656 0.11434 0.03240 -3.04989 3.11606 -0.00175 0.01993 -3.09788 -3.11807 -0.00143 -0.02242 3.09421 -0.01643 3.14109 3.12114 -0.00453 0.97212 3.07016 -1.12835 -2.16533 -0.06729 2.01738 3.12990 -0.02877 -0.07088 3.05363 0.02038 -3.12504 -3.13718 0.00059 -0.00264 -3.13863 3.11514 -0.02086 0.00756 -3.13780 -3.10906 0.02876 3.12724 -0.01053 0.00287 -3.13490 3.14030 -0.01130 -0.00691 3.12467 3.14035 0.00878 0.00255 -3.12903 0.00000 -0.00001 -0.00002 0.00003 -0.00010 0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00008 0.00005 -0.00001 -0.00004 -0.00008 -0.00008 0.00001 0.00001 -0.00012 -0.00005 -0.00007 0.00000 -0.00061 -0.00060 -0.00058 -0.00066 -0.00065 -0.00063 -0.00004 -0.00007 0.00000 -0.00003 0.00007 0.00007 0.00000 0.00000 0.00001 0.00001 0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00016 0.00007 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00001 -0.00006 -0.00006 0.00004 0.00000 0.00008 -0.00011 0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00006 -0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00027 0.00014 0.00031 0.00018 0.00024 0.00011 -0.00006 -0.00006 -0.00008 -0.00008 0.00000 0.00000 -0.00057 -0.00073 -0.00046 -0.00062 -0.00015 -0.00015 0.00001 0.00001 0.00012 0.00007 -0.00005 -0.00010 -0.00002 0.00006 -0.00002 0.00006 -0.00006 -0.00009 -0.00005 -0.00009 0.00006 0.00003 0.00006 0.00003 0.00027 0.00028 0.00024 0.00027 0.00028 0.00024 0.00002 0.00003 0.00007 0.00007 -0.00008 -0.00005 -0.00005 -0.00002 0.00009 0.00005 0.00001 -0.00003 0.00005 0.00001 0.00009 0.00005 0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00009 0.00003 -0.00005 -0.00007 0.00002 -0.00003 0.00006 0.00004 -0.00015 -0.00003 0.00006 -0.00062 0.00040 0.00011 -0.00002 -0.00001 -0.00006 -0.00004 0.00000 0.00001 -0.00001 0.00005 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00012 -0.00001 -0.00009 -0.00007 0.00008 0.00007 0.00025 -0.00009 -0.00003 -0.00005 0.00008 -0.00002 -0.00003 0.00005 -0.00006 0.00007 -0.00001 0.00001 -0.00006 0.00006 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00004 0.00005 -0.00009 0.00008 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00027 0.00045 -0.00024 0.00048 -0.00032 0.00040 0.00068 0.00077 0.00076 0.00085 0.00085 0.00094 0.00120 0.00126 0.00034 0.00040 0.00013 0.00009 0.00008 0.00003 -0.00009 -0.00017 -0.00003 -0.00011 0.00006 0.00011 -0.00003 0.00002 -0.00014 -0.00017 -0.00004 -0.00008 -0.00006 -0.00002 -0.00001 0.00003 -0.00034 -0.00031 -0.00034 -0.00039 -0.00036 -0.00039 -0.00002 -0.00004 0.00006 0.00004 -0.00001 0.00002 -0.00005 -0.00002 0.00009 0.00006 0.00004 0.00001 0.00005 0.00000 0.00009 0.00004 0.00004 0.00001 0.00006 0.00003 -0.00003 -0.00009 0.00000 -0.00005 -0.00004 0.00001 0.00000 0.00006 3.69550 3.45092 3.07187 3.07149 3.43257 3.56464 2.67627 1.93881 2.70788 2.68199 2.65379 2.65132 2.66901 2.86513 2.65463 2.06546 2.67312 2.07121 2.66881 2.06820 2.67145 2.06744 2.09231 2.08298 2.09639 2.65466 2.06500 2.67136 2.06570 2.66789 2.06548 2.13287 1.75956 1.90948 1.96267 1.87278 1.79793 2.21728 1.90092 2.11428 2.04655 2.12920 2.10722 2.05038 2.06996 2.16197 2.05838 2.10583 2.11896 2.06988 2.10755 2.10422 2.13619 2.07137 2.07552 2.05884 2.11087 2.11323 2.05813 2.11195 2.11283 1.94600 1.93538 1.95714 1.88256 1.87273 1.86610 2.06340 2.07930 2.14037 2.05377 2.11616 2.11325 2.07829 2.09946 2.10542 2.07907 2.09715 2.10695 2.07578 2.07753 2.12984 -3.02983 -0.22619 -0.73016 2.07348 1.28049 -2.19906 -0.46665 2.63204 -2.81502 0.28367 1.39379 -1.79071 -2.96265 0.15712 0.55414 -2.60928 3.10955 -0.02809 -0.01050 3.13504 -3.08665 0.11417 0.03237 -3.05000 3.11612 -0.00164 0.01990 -3.09786 -3.11821 -0.00161 -0.02247 3.09413 -0.01649 3.14107 3.12113 -0.00450 0.97178 3.06985 -1.12868 -2.16572 -0.06766 2.01699 3.12988 -0.02882 -0.07082 3.05367 0.02037 -3.12503 -3.13722 0.00057 -0.00254 -3.13857 3.11518 -0.02084 0.00761 -3.13780 -3.10898 0.02880 3.12728 -0.01052 0.00293 -3.13486 3.14027 -0.01139 -0.00691 3.12462 3.14031 0.00879 0.00255 -3.12897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000010 0.003666 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.157948e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 3 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 15 4 5 6 8 7 20 9 10 12 13 11 14 15 21 16 24 17 22 18 23 25 26 27 16 28 19 29 19 30 1.9556 1.8262 1.6256 1.6253 1.8168 1.8861 1.4162 1.026 1.433 1.4193 1.4043 1.403 1.4124 1.5162 1.4047 1.093 1.4146 1.096 1.4123 1.0944 1.4137 1.094 1.1072 1.1023 1.1094 1.4048 1.0927 1.4136 1.0931 1.4118 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 4 5 5 6 3 3 7 6 6 9 3 3 12 7 7 11 7 7 15 9 9 16 8 8 17 8 8 18 9 9 9 25 25 26 2 2 10 11 11 15 12 12 19 13 13 19 1 1 17 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 8 6 8 8 7 20 20 9 10 10 12 13 13 11 14 14 15 21 21 16 24 24 17 22 22 18 23 23 25 26 27 26 27 27 10 16 16 15 28 28 19 29 29 19 30 30 17 18 18 122.205 100.8084 109.4058 112.4576 107.3064 103.0095 127.0369 108.9008 121.1442 117.2605 121.9969 120.7306 117.4797 118.6016 123.869 117.9402 120.6515 121.4079 118.5945 120.7572 120.56 122.3952 118.6789 118.9198 117.9642 120.9437 121.0778 117.9239 121.0052 121.0551 111.4972 110.8899 112.1356 107.861 107.3001 106.9202 118.2214 119.132 122.6396 117.6678 121.2499 121.0819 119.0774 120.2898 120.632 119.1223 120.158 120.7194 118.9336 119.034 122.0299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 8 8 4 4 5 5 6 6 3 3 20 20 6 6 10 10 6 6 9 9 3 3 13 13 3 3 12 12 7 7 14 14 7 7 7 11 11 11 7 7 21 21 9 9 24 24 8 8 22 22 8 8 23 23 2 2 10 10 12 12 29 29 13 13 30 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 7 20 7 20 7 20 12 13 12 13 12 13 9 10 9 10 11 14 11 14 15 21 15 21 17 22 17 22 18 23 18 23 16 24 16 24 25 26 27 25 26 27 2 16 2 16 15 28 15 28 19 29 19 29 19 30 19 30 11 28 11 28 1 18 1 18 1 17 1 -173.5811 -12.986 -41.8211 118.774 73.3849 -126.02 -26.776 150.7603 -161.3321 16.2041 79.8096 -102.6542 -169.8162 8.9297 31.7307 -149.5234 178.1565 -1.6145 -0.6061 179.6228 -176.8467 6.5514 1.8563 -174.7456 178.5369 -0.1005 1.1421 -177.4953 -178.6523 -0.0822 -1.2848 177.2852 -0.9413 179.9712 178.8279 -0.2596 55.6986 175.9074 -64.6496 -124.0644 -3.8556 115.5874 179.3298 -1.6486 -4.0613 174.9602 1.1676 -179.0519 -179.747 0.0336 -0.1511 -179.8305 178.4844 -1.195 0.4332 -179.7828 -178.1362 1.6479 179.1776 -0.6033 0.1646 -179.6163 179.9257 -0.6477 -0.396 179.0306 179.9289 0.5029 0.1461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.5665999999998 AuxInfo=1/0/N:14,11,17,18,16,12,13,10,9,19,15,8,7,1,2,6,4,5,3/E:(3,4)(6,7)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30BrClSO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s7;s7;s9;s8;s8;s9;s2s10;s11s15;s12;s13;s1s17s18;s6;s10;s12;s13;s11;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.320259 0.000000 6.415384 5.578278 0.000000 7.025012 6.968823 1.446838 0.000000 7.030019 4.897094 1.440547 2.519113 0.000000 7.016607 5.137316 1.727793 2.477934 2.590918 0.000000 7.245353 3.994967 2.806167 3.841607 3.182795 1.416830 0.000000 4.686430 5.759099 1.729005 2.599406 2.589569 2.710008 3.430567 0.000000 7.810891 4.517283 4.078266 4.913734 4.600692 2.458389 1.426871 4.523734 0.000000 7.284749 2.689538 3.176977 4.479742 2.947746 2.450569 1.406177 3.676247 2.451915 0.000000 8.325659 3.986816 5.217870 6.201891 5.507671 3.726239 2.433390 5.515047 1.397075 2.804962 0.000000 4.169152 7.055532 2.706028 2.922169 3.816332 3.532997 4.418831 1.399432 5.277572 4.918492 6.349805 0.000000 4.170679 4.972168 2.718204 3.874539 2.985611 3.477485 3.684698 1.398194 4.756851 3.469778 5.440410 2.425764 0.000000 8.218107 6.011507 4.587785 5.031918 5.426315 2.903619 2.545741 5.047688 1.494419 3.828505 2.501443 5.463484 5.579201 0.000000 7.828167 1.729637 4.555153 5.864422 4.252051 3.711917 2.409631 4.846383 2.787647 1.394143 2.394779 6.047419 4.371094 4.281897 0.000000 8.337612 2.692852 5.434217 6.624676 5.389024 4.238174 2.822099 5.667809 2.441272 2.444059 1.400476 6.699598 5.290223 3.801175 1.391342 0.000000 2.864010 7.614801 4.009646 4.312089 4.969018 4.727694 5.391343 2.424884 6.110646 5.779224 7.023854 1.397770 2.806773 6.306330 6.728421 7.312067 0.000000 2.864088 5.725158 4.018583 5.011290 4.360743 4.686225 4.804219 2.424280 5.663708 4.601643 6.208046 2.805612 1.399137 6.406802 5.263097 6.038241 2.440074 0.000000 1.910268 7.017008 4.505133 5.165640 5.167136 5.183646 5.532863 2.776171 6.262106 5.626446 6.942414 2.406863 2.407621 6.718032 6.371296 7.000363 1.397806 1.396583 0.000000 7.587367 6.000719 2.392735 2.571729 3.400488 1.029555 2.080309 3.407436 2.622439 3.322960 4.003091 3.920127 4.354584 2.520683 4.475584 4.778179 5.141883 5.482339 5.792395 0.000000 7.228274 2.819394 2.820285 4.181599 2.149890 2.717228 2.190207 3.424591 3.456848 1.097185 3.899597 4.787362 3.161518 4.729970 2.158239 3.424752 5.693456 4.406685 5.516617 3.681036 0.000000 5.025434 7.795918 2.855602 2.515971 4.133766 3.620496 4.742721 2.170146 5.531667 5.450919 6.740835 1.097505 3.421107 5.466946 6.663854 7.251619 2.161521 3.903046 3.402818 3.737431 5.347650 0.000000 5.023728 4.007014 2.882451 4.234595 2.653884 3.527965 3.449477 2.172326 4.614221 2.835929 5.129292 3.423332 1.097332 5.673642 3.639316 4.735916 3.904037 2.159769 3.401243 4.519339 2.357082 4.331530 0.000000 8.948590 4.843862 6.181233 7.068061 6.560296 4.609993 3.425195 6.429609 2.155987 3.896182 1.091293 7.140322 6.384695 2.700062 3.382049 2.151376 7.742774 7.046801 7.683379 4.719506 4.990346 7.480470 6.141642 0.000000 7.449099 6.506466 4.344845 4.666115 5.406658 2.853705 2.859981 4.545661 2.157118 4.193095 3.247773 4.715746 5.190931 1.099624 4.804929 4.462046 5.476361 5.892089 6.002444 2.424108 4.994854 4.665284 5.494005 3.484860 0.000000 8.808738 6.494875 5.670596 6.116515 6.479851 3.989645 3.468330 6.025147 2.164637 4.616357 2.611645 6.379211 6.460072 1.099279 4.796324 4.011035 7.098494 7.170856 7.450562 3.608489 5.603040 6.399081 6.543490 2.341384 1.761661 0.000000 8.969495 6.501056 4.615814 4.831012 5.429843 2.952963 2.893923 5.399818 2.157113 4.203181 3.218866 5.817226 6.102021 1.099721 4.799799 4.442803 6.819686 7.065270 7.367523 2.294015 4.984626 5.653563 6.169101 3.436782 1.781608 1.760517 0.000000 8.954795 2.849427 6.489048 7.704160 6.368567 5.325795 3.909883 6.645894 3.426199 3.428439 2.168244 7.671302 6.141734 4.669157 2.164378 1.087820 8.187516 6.765519 7.761535 5.850696 4.316539 8.269740 5.538418 2.483328 5.357011 4.684257 5.330775 0.000000 2.980905 8.671887 4.869162 4.922831 5.922079 5.532965 6.274915 3.414749 6.882112 6.781144 7.830866 2.163136 3.898292 6.887668 7.728906 8.226877 1.091532 3.429917 2.171569 5.798677 6.737852 2.488064 4.995533 8.469833 5.956505 7.620890 7.376990 9.096719 0.000000 2.983132 5.514098 4.881561 5.984015 4.998577 5.468354 5.359045 3.413778 6.163252 4.924509 6.489468 3.897686 2.163440 7.048058 5.338541 6.119009 3.431154 1.092078 2.171747 6.326834 4.722242 4.995106 2.483112 7.308460 6.621620 7.737721 7.774433 6.704138 4.334515 0.000000 0.3257840 0.1315078 0.1154049 -9.99160 -9.96883 -9.96508 -9.96134 -9.95503 -9.95464 -9.95023 -9.94943 -9.92668 -9.91643 -9.91330 -9.91189 -9.90846 -9.18694 -7.95775 -7.01219 -6.99889 -6.99829 -5.97770 -5.97491 -5.97303 -1.11712 -0.99450 -0.88091 -0.84616 -0.82836 -0.79711 -0.77610 -0.73831 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2.432667 1.432952 4.760528 0.000000 7.403862 2.781125 3.278261 4.734275 3.199256 2.479899 1.419277 3.773136 2.479155 0.000000 8.778633 4.100884 5.329001 6.367857 5.759135 3.715864 2.438179 5.750723 1.412375 2.820139 0.000000 4.237426 7.029687 2.823838 3.153277 4.090170 3.545016 4.394002 1.404342 5.275435 4.850381 6.342937 0.000000 4.238767 5.227497 2.838927 4.094016 3.082783 3.795736 4.094830 1.403019 5.296622 3.762427 6.015900 2.477244 0.000000 8.733987 6.166443 4.642022 5.052416 5.645222 2.855162 2.562683 5.298773 1.516164 3.868312 2.554492 5.479810 6.127144 0.000000 7.999907 1.826230 4.676209 6.125638 4.497255 3.741501 2.428183 4.970880 2.824123 1.404744 2.412425 5.985284 4.743033 4.340250 0.000000 8.680124 2.793986 5.567066 6.855763 5.648474 4.257539 2.842609 5.865399 2.477199 2.464827 1.414553 6.673039 5.805093 3.867201 1.404778 0.000000 2.915024 7.565587 4.141783 4.535566 5.222938 4.796420 5.430425 2.413847 6.209625 5.733280 7.113675 1.412259 2.849766 6.455711 6.691443 7.347010 0.000000 2.914985 5.931509 4.152919 5.233213 4.481218 4.983920 5.190977 2.413409 6.226217 4.848968 6.822572 2.849007 1.413662 7.011069 5.609108 6.568771 2.471518 0.000000 1.955554 7.061736 4.643538 5.389959 5.358471 5.373151 5.746958 2.757797 6.612062 5.709473 7.310595 2.435833 2.436016 7.135433 6.505389 7.279295 1.413627 1.411784 0.000000 7.943781 6.134890 2.358151 2.548160 3.503551 1.025985 2.135674 3.611270 2.695795 3.365324 4.082509 4.001729 4.678485 2.587429 4.538346 4.860867 5.312048 5.837625 6.078733 0.000000 7.185023 2.903281 2.883621 4.448976 2.367559 2.743834 2.189882 3.411293 3.471327 1.092985 3.910904 4.681911 3.217327 4.749450 2.174673 3.448397 5.575390 4.420332 5.444764 3.680897 0.000000 5.103076 7.693170 2.930980 2.718520 4.419840 3.482128 4.548916 2.179585 5.294659 5.274378 6.500864 1.094444 3.461230 5.207575 6.468456 7.034547 2.188151 3.942964 3.437788 3.652827 5.201380 0.000000 5.103669 4.516711 2.958013 4.401869 2.616310 3.921955 4.032333 2.178707 5.335383 3.373579 5.933420 3.461440 1.094044 6.353212 4.296181 5.522516 3.943240 2.188846 3.436991 4.867280 2.597231 4.353013 0.000000 9.491464 4.961984 6.290665 7.205566 6.810171 4.592712 3.431135 6.687498 2.163768 3.916165 1.096039 7.146636 7.005926 2.748660 3.405764 2.168357 7.865029 7.735734 8.118203 4.801328 5.006644 7.226696 6.984247 0.000000 7.996818 6.646777 4.383309 4.638895 5.631198 2.776028 2.860955 4.788799 2.180598 4.212439 3.312115 4.719650 5.741871 1.107209 4.851976 4.531451 5.636757 6.513514 6.446876 2.485145 4.984920 4.357846 6.149628 3.558103 0.000000 9.384262 6.642203 5.731005 6.132326 6.703657 3.941277 3.475765 6.281180 2.169232 4.647399 2.652113 6.388655 7.047696 1.102267 4.844239 4.064653 7.251566 7.835559 7.907848 3.679027 5.618364 6.116834 7.281821 2.383716 1.785930 0.000000 9.447011 6.667448 4.636558 4.806664 5.588164 2.925393 2.931134 5.637330 2.190192 4.261208 3.272444 5.861565 6.572023 1.109353 4.872264 4.515304 6.984451 7.588402 7.748139 2.336666 5.023289 5.460195 6.736326 3.480922 1.785246 1.776915 0.000000 9.316565 2.933072 6.629863 7.944149 6.625683 5.350107 3.935323 6.845635 3.467013 3.453014 2.190622 7.646498 6.666210 4.744263 2.180017 1.092743 8.222666 7.320099 8.053750 5.939064 4.347034 8.050531 6.340864 2.511593 5.440328 4.750284 5.409854 0.000000 3.016848 8.550311 5.002355 5.140540 6.201506 5.544254 6.230313 3.412700 6.861360 6.668472 7.786806 2.178682 3.942787 6.912398 7.599612 8.138231 1.093119 3.458794 2.183561 5.924989 6.589933 2.528638 5.036183 8.443481 5.984456 7.632293 7.447223 8.999136 0.000000 3.019104 5.845953 5.017192 6.199371 5.074846 5.825990 5.856046 3.411216 6.884166 5.284966 7.309019 3.941962 2.178444 7.804868 5.850904 6.861321 3.459597 1.093007 2.182733 6.738370 4.800044 5.035888 2.527306 8.226044 7.385963 8.586401 8.421820 7.495629 4.358152 0.000000 0.3074645 0.1238161 0.1080522 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= 223 223 224 224 224 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10296 NPrTT= 50818 LenC2= 9139 LenP2D= 28565. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 5.80D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1576.74269794999 -1576.69937637528 0.043321574711 -1577.14340388607 -0.444027510795 -1577.16277872824 -0.019374842164 -1577.34678015221 -0.184001423972 -1577.35438667748 -0.007606525272 -1577.35679871353 -0.002412036051 -1577.35725222793 -0.000453514401 -1577.35730896490 -0.000056736969 -1577.35730950178 -0.000000536881 -1577.35730993444 -0.000000432659 -1577.35730994397 -0.000000009529 -1577.35730994789 -0.000000003919 -1577.35730994817 -0.000000000281 -1577.35730994821 -0.000000000042 -1577.35730994825 -0.000000000040 -1577.35730995 16 1.564645801185e+03 -7.011600235910e+03 2.218031528890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041346. IVT= 178681 IEndB= 178681 NGot= 402653184 MDV= 55695224 LenX= 55695224 LenY= 55642342 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.49479478e-01 -1.29788631e+00 1.34056542e+00 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 35 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.011608413 -0.011752331 -0.003738652 0.014448484 -0.007284651 -0.041759788 -0.004814705 -0.104813695 0.056649961 -0.081324290 0.134080354 0.094368656 0.102636362 0.039488529 -0.155441912 0.031672900 -0.022544112 0.035391887 -0.004080402 0.001292968 -0.000488552 -0.039241537 -0.039605627 -0.014058364 -0.003775368 0.003155850 0.001585485 -0.000246733 0.004093535 -0.007525171 0.004680760 -0.003776589 0.000297343 -0.003898799 0.010480020 0.012942972 0.014372769 -0.001629023 -0.009267458 -0.004261889 0.001029293 0.008272459 -0.008082331 0.003361527 0.020924574 0.005318688 -0.007448063 0.003515428 -0.005699014 0.003176646 0.005481562 0.004956667 -0.004221608 -0.006371392 -0.001047691 -0.001653257 -0.000313283 -0.007799934 0.004135787 -0.008263557 0.001134841 -0.001399787 0.003531775 0.001289458 -0.000213381 -0.001409263 -0.002437386 0.000691749 0.000477731 0.000132870 -0.001049073 0.002854699 -0.005696561 0.001704509 0.001005127 0.002116473 -0.001868756 -0.000215188 0.000069284 0.005894776 0.003291567 0.002342183 -0.002708317 -0.001573701 -0.000981555 -0.000210763 0.000175056 -0.000175131 -0.000406510 -0.000340003 0.155441912 0.032356004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1577.43104225281 -1577.43113158732 -0.000089334512 -1577.43112927123 0.000002316096 -1577.43113200882 -0.000002737587 -1577.43113205137 -0.000000042558 -1577.43113211046 -0.000000059085 -1577.43113211131 -0.000000000848 -1577.43113211141 -0.000000000109 -1577.43113211151 -0.000000000091 -1577.43113211154 -0.000000000035 -1577.43113211 10 1.562722775543e+03 -6.896952638481e+03 2.162223402646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041346. IVT= 178681 IEndB= 178681 NGot= 402653184 MDV= 55695224 LenX= 55695224 LenY= 55642342 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= 26335 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 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 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3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21555 0.78674 1.15117 1.16080 1.34359 0.35689 0.37308 0.51119 0.01386 0.01249 0.02157 0.74383 1.22402 0.97459 1.01035 1.08727 0.93054 1.80119 1.80165 1.78471 0.22779 0.22761 0.22873 0.89963 0.90698 0.69348 0.94769 0.95019 0.62531 0.74104 1.22737 0.97793 1.00489 1.14134 0.58235 1.79708 1.79717 1.79606 0.20916 0.20897 0.20852 0.70061 0.70264 0.69541 0.43995 0.44953 0.32746 1.13287 0.85887 0.98122 1.01422 1.15041 1.03671 1.07401 0.46176 0.39067 0.42883 1.13287 0.85887 0.98142 1.01608 1.12494 1.20373 0.93258 0.43249 0.48030 0.33608 1.15931 0.83095 0.81016 0.88419 1.08131 1.03509 0.93183 0.38015 0.33270 0.30827 1.17440 0.81397 0.76378 0.35603 0.80453 0.81131 0.94922 0.05665 0.03419 -0.14539 1.17445 0.81391 0.75163 0.56052 0.83826 0.81709 0.91679 0.06474 0.09444 -0.01654 1.17436 0.81403 0.75375 0.37469 0.85139 0.85468 0.88486 0.08281 0.03880 -0.15353 1.17428 0.81403 0.74705 0.51998 0.84430 0.87908 0.92393 0.15388 0.10957 0.13872 1.17441 0.81407 0.75478 0.54279 0.82665 0.85444 0.92745 0.16845 0.14689 0.16493 1.17439 0.81406 0.75798 0.53715 0.85789 0.84359 0.90998 0.00792 0.13993 0.19220 1.17439 0.81404 0.75885 0.53885 0.90189 0.82363 0.88585 0.15805 0.07705 0.08925 1.17418 0.81433 0.72096 0.73821 0.92958 0.92576 0.87826 0.23559 0.24772 0.15921 1.17450 0.81394 0.74878 0.67188 0.86315 0.89215 0.77622 0.13320 0.08727 -0.05395 1.17435 0.81413 0.75094 0.51791 0.85324 0.87832 0.89446 0.20515 0.18413 -0.01163 1.17440 0.81409 0.75777 0.52132 0.90178 0.82871 0.88012 0.15658 0.06634 0.05627 1.17440 0.81408 0.75770 0.52617 0.85631 0.84516 0.91000 -0.02530 0.13868 0.16630 1.17456 0.81401 0.75287 0.66020 0.82307 0.79193 0.90124 0.07446 0.12973 0.08991 0.48111 0.15244 0.50544 0.20427 0.50619 0.20398 0.50527 0.20521 0.51520 0.24740 0.50615 0.25382 0.51046 0.24834 0.50758 0.26409 0.51128 0.23094 0.51011 0.22428 0.50974 0.22261 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 Br Cl S O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.053078 -0.065576 0.992528 -0.529565 -0.499363 -0.753955 0.381312 -0.015265 0.324163 -0.304816 -0.374848 -0.235091 -0.221860 -0.823822 -0.107144 -0.261006 -0.157389 -0.163504 -0.211977 0.366444 0.290297 0.289830 0.289518 0.237403 0.240030 0.241205 0.228336 0.257777 0.265614 0.267647 0.00000 -5.72733860e-01 -1.25676197e+00 1.38607347e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4557 -3.1944 3.5230 4.9734 -133.0755 -151.5864 -124.1585 0.4743 7.9626 1.5095 3.1979 -15.3130 12.1150 0.4743 7.9626 1.5095 95.2869 13.9275 123.6664 66.5835 6.6227 75.3244 43.0540 14.4405 45.2651 -9.0527 -6388.7681 -2444.5135 -2073.5662 -59.4550 -665.1221 -0.7157 -322.9202 -550.2619 -291.4005 -1399.4960 -1423.7156 -745.7942 -133.6905 -137.3718 -2.5641 0 -1577.4311321 5.926E-9 2.251E-5 2.3775975,-11.3848046,9.0072071,0.3526595,5.9200125,1.1223069 C01 [X(C13H11Br1Cl1N1O2S1)] -0.5727339 -1.256762 1.3860735 @ -0.000003981 -0.000001255 0.000003217 -0.000004018 -0.000000373 0.000006715 0.000065477 -0.000000279 0.000123216 0.000008791 -0.000009908 -0.000014497 0.000016128 0.000002512 -0.000029074 -0.000081027 0.000061680 -0.000070593 0.000032957 -0.000023488 -0.000015924 -0.000051910 -0.000041039 -0.000010734 -0.000015130 0.000018672 0.000008261 -0.000006163 0.000006312 0.000008407 0.000005908 -0.000004645 -0.000000082 0.000015800 0.000006054 -0.000001931 0.000009596 -0.000002968 0.000000202 -0.000000353 -0.000010324 -0.000002478 0.000007585 -0.000011987 -0.000013507 -0.000008824 0.000007207 0.000002882 -0.000007919 -0.000000885 0.000001199 -0.000008094 -0.000006497 0.000000595 0.000008367 0.000006808 0.000007161 0.000015204 -0.000011438 -0.000003657 -0.000006049 0.000002465 0.000001591 -0.000000478 0.000002300 0.000000260 -0.000002972 0.000003629 0.000000341 0.000001041 -0.000001632 -0.000002828 0.000004533 0.000003128 0.000000510 0.000003777 0.000003057 -0.000002035 0.000003978 0.000005068 -0.000000291 0.000000936 -0.000002128 -0.000000190 -0.000000638 0.000001083 0.000000524 -0.000002521 -0.000001129 0.000002740 349.5665999999998 AuxInfo=1/0/N:14,11,17,18,16,12,13,10,9,19,15,8,7,1,2,6,4,5,3/E:(3,4)(6,7)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30BrClSO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s7;s7;s9;s8;s8;s9;s2s10;s11s15;s12;s13;s1s17s18;s6;s10;s12;s13;s11;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000295338 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H11BrClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.5665999999998 0 1 AuxInfo=1/0/N:14,11,17,18,16,12,13,10,9,19,15,8,7,1,2,6,4,5,3/E:(3,4)(6,7)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30BrClSO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s7;s7;s9;s8;s8;s9;s2s10;s11s15;s12;s13;s1s17s18;s6;s10;s12;s13;s11;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24234.inp" -scrdir="/scratch/" chk=000295338-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 000295338 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 79 35 32 16 16 14 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 34.9688527 31.9720718 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 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 2 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 (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| 0.000165 0.000053 0.086090 0.031410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.161906e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1594.5752796703 229 519 229 76 76 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 30 30 30 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 0 349.5665999999998 AuxInfo=1/0/N:14,11,17,18,16,12,13,10,9,19,15,8,7,1,2,6,4,5,3/E:(3,4)(6,7)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30BrClSO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s7;s7;s9;s8;s8;s9;s2s10;s11s15;s12;s13;s1s17s18;s6;s10;s12;s13;s11;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.366598 0.000000 6.599038 5.757616 0.000000 7.282257 7.327693 1.625581 0.000000 7.253326 5.144391 1.625328 2.846124 0.000000 7.251677 5.258644 1.816766 2.655331 2.863268 0.000000 7.509505 4.103765 2.899236 4.032768 3.439712 1.416168 0.000000 4.713347 5.869313 1.886116 2.870081 2.832495 2.898418 3.611380 0.000000 8.235938 4.650315 4.170224 5.044421 4.849669 2.432667 1.432952 4.760528 0.000000 7.403863 2.781125 3.278261 4.734275 3.199256 2.479900 1.419277 3.773136 2.479154 0.000000 8.778634 4.100884 5.329001 6.367857 5.759136 3.715864 2.438179 5.750723 1.412375 2.820139 0.000000 4.237427 7.029687 2.823838 3.153276 4.090170 3.545016 4.394002 1.404341 5.275435 4.850381 6.342937 0.000000 4.238768 5.227497 2.838927 4.094016 3.082784 3.795736 4.094830 1.403019 5.296622 3.762428 6.015900 2.477243 0.000000 8.733988 6.166443 4.642023 5.052416 5.645223 2.855163 2.562684 5.298773 1.516164 3.868312 2.554492 5.479811 6.127144 0.000000 7.999907 1.826230 4.676209 6.125638 4.497255 3.741502 2.428183 4.970880 2.824123 1.404744 2.412425 5.985284 4.743033 4.340251 0.000000 8.680125 2.793986 5.567067 6.855763 5.648474 4.257540 2.842610 5.865400 2.477199 2.464827 1.414553 6.673040 5.805094 3.867201 1.404779 0.000000 2.915024 7.565588 4.141783 4.535566 5.222939 4.796420 5.430425 2.413847 6.209626 5.733280 7.113675 1.412259 2.849766 6.455712 6.691444 7.347011 0.000000 2.914985 5.931510 4.152918 5.233213 4.481218 4.983920 5.190977 2.413409 6.226217 4.848969 6.822572 2.849007 1.413662 7.011070 5.609108 6.568772 2.471518 0.000000 1.955554 7.061737 4.643538 5.389960 5.358471 5.373151 5.746958 2.757797 6.612062 5.709474 7.310595 2.435833 2.436016 7.135433 6.505389 7.279296 1.413627 1.411785 0.000000 7.943781 6.134891 2.358151 2.548160 3.503551 1.025984 2.135675 3.611270 2.695795 3.365324 4.082510 4.001729 4.678485 2.587430 4.538346 4.860867 5.312048 5.837625 6.078733 0.000000 7.185023 2.903281 2.883621 4.448976 2.367560 2.743835 2.189882 3.411293 3.471327 1.092985 3.910905 4.681911 3.217327 4.749451 2.174673 3.448398 5.575390 4.420332 5.444764 3.680898 0.000000 5.103077 7.693169 2.930980 2.718520 4.419840 3.482128 4.548916 2.179585 5.294658 5.274378 6.500863 1.094444 3.461229 5.207575 6.468456 7.034547 2.188151 3.942964 3.437788 3.652826 5.201379 0.000000 5.103670 4.516711 2.958012 4.401869 2.616309 3.921955 4.032332 2.178707 5.335383 3.373579 5.933420 3.461441 1.094045 6.353212 4.296181 5.522517 3.943241 2.188846 3.436992 4.867279 2.597230 4.353013 0.000000 9.491464 4.961985 6.290665 7.205566 6.810172 4.592712 3.431136 6.687498 2.163768 3.916165 1.096040 7.146636 7.005926 2.748660 3.405765 2.168357 7.865029 7.735735 8.118203 4.801329 5.006644 7.226696 6.984247 0.000000 7.996819 6.646777 4.383310 4.638896 5.631199 2.776029 2.860956 4.788799 2.180599 4.212439 3.312116 4.719650 5.741871 1.107210 4.851976 4.531451 5.636757 6.513514 6.446876 2.485146 4.984921 4.357846 6.149628 3.558103 0.000000 9.384262 6.642203 5.731005 6.132326 6.703657 3.941277 3.475765 6.281180 2.169232 4.647398 2.652113 6.388656 7.047696 1.102267 4.844240 4.064653 7.251567 7.835559 7.907849 3.679028 5.618364 6.116834 7.281821 2.383716 1.785930 0.000000 9.447012 6.667448 4.636558 4.806664 5.588165 2.925393 2.931134 5.637330 2.190193 4.261208 3.272445 5.861566 6.572023 1.109354 4.872264 4.515304 6.984452 7.588403 7.748139 2.336666 5.023289 5.460195 6.736326 3.480923 1.785247 1.776915 0.000000 9.316565 2.933071 6.629862 7.944149 6.625683 5.350107 3.935323 6.845635 3.467013 3.453014 2.190622 7.646498 6.666210 4.744263 2.180017 1.092742 8.222666 7.320099 8.053750 5.939064 4.347034 8.050531 6.340863 2.511593 5.440328 4.750284 5.409855 0.000000 3.016849 8.550311 5.002354 5.140540 6.201505 5.544253 6.230313 3.412700 6.861360 6.668472 7.786806 2.178682 3.942786 6.912398 7.599612 8.138232 1.093118 3.458793 2.183560 5.924989 6.589932 2.528638 5.036183 8.443481 5.984456 7.632293 7.447223 8.999136 0.000000 3.019104 5.845953 5.017191 6.199371 5.074846 5.825991 5.856046 3.411215 6.884167 5.284966 7.309019 3.941962 2.178444 7.804869 5.850904 6.861321 3.459597 1.093006 2.182733 6.738370 4.800043 5.035887 2.527306 8.226045 7.385963 8.586401 8.421821 7.495629 4.358152 0.000000 C13H11BrClNO2S 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 0 349.5665999999998 AuxInfo=1/0/N:14,11,17,18,16,12,13,10,9,19,15,8,7,1,2,6,4,5,3/E:(3,4)(6,7)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30BrClSO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s7;s7;s9;s8;s8;s9;s2s10;s11s15;s12;s13;s1s17s18;s6;s10;s12;s13;s11;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3074645 0.1238160 0.1080522 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= 10296 NPrTT= 50818 LenC2= 9139 LenP2D= 28565. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 5.80D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1576.77668792099 -1576.30488322423 0.471804696759 -1576.64844012792 -0.343556903686 -1576.41052084915 0.237919278765 -1577.34550622640 -0.934985377243 -1577.21499181394 0.130514412454 -1577.42153937516 -0.206547561219 -1577.42901556261 -0.007476187450 -1577.43098090594 -0.001965343333 -1577.43117712205 -0.000196216102 -1577.43118240238 -0.000005280329 -1577.43118535248 -0.000002950102 -1577.43118552725 -0.000000174773 -1577.43118556663 -0.000000039381 -1577.43118556992 -0.000000003286 -1577.43118557064 -0.000000000727 -1577.43118557071 -0.000000000070 -1577.43118557073 -0.000000000018 -1577.43118557 18 1.562722607899e+03 -6.896952279887e+03 2.162223206747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=353041718. IVT= 179053 IEndB= 179053 NGot= 402653184 MDV= 55694852 LenX= 55694852 LenY= 55641970 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652651 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=352871927. 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 1.25D-14 1.08D-09 XBig12= 4.85D+02 9.66D+00. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.25D-14 1.08D-09 XBig12= 1.60D+02 2.31D+00. 90 vectors produced by pass 2 Test12= 1.25D-14 1.08D-09 XBig12= 9.39D-01 1.76D-01. 90 vectors produced by pass 3 Test12= 1.25D-14 1.08D-09 XBig12= 8.29D-04 3.87D-03. 78 vectors produced by pass 4 Test12= 1.25D-14 1.08D-09 XBig12= 2.10D-07 7.54D-05. 17 vectors produced by pass 5 Test12= 1.25D-14 1.08D-09 XBig12= 2.33D-11 6.69D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.08D-09 XBig12= 3.77D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 460 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.678 5.198 213.714 0.845 21.125 170.501 360.119 3.131 460.284 -13.882 79.332 376.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2324.200S 2018-04-22T23:59:00.000+02:00 -100.70421 -88.33289 -18.78736 -18.78543 -14.05912 -9.99853 -9.98426 -9.97711 -9.97243 -9.96189 -9.96092 -9.95769 -9.95674 -9.93520 -9.92450 -9.92366 -9.92091 -9.91422 -9.18323 -7.92295 -7.00898 -6.99528 -6.99494 -5.94256 -5.94176 -5.93994 -1.00304 -0.90505 -0.87173 -0.84011 -0.80958 -0.78515 -0.76641 -0.73003 -0.72442 -0.70764 -0.69432 -0.65258 -0.62877 -0.60260 -0.58531 -0.56205 -0.55563 -0.51870 -0.48810 -0.48284 -0.46457 -0.45303 -0.44877 -0.43805 -0.43226 -0.42745 -0.41546 -0.40320 -0.39745 -0.38528 -0.38370 -0.36893 -0.36506 -0.35917 -0.35530 -0.33768 -0.33270 -0.31767 -0.31204 -0.28032 -0.27798 -0.27623 -0.27552 -0.27071 -0.26752 -0.26270 -0.25943 -0.25114 -0.22850 -0.20672 -0.10634 -0.09975 -0.08565 -0.06939 -0.05375 -0.04955 -0.03971 -0.01926 -0.01815 -0.00083 0.03098 0.03770 0.04474 0.04933 0.06063 0.08322 0.08440 0.09474 0.11192 0.11433 0.12297 0.13087 0.13799 0.14928 0.15345 0.15696 0.16798 0.16901 0.17665 0.18257 0.20003 0.21084 0.22253 0.22613 0.25211 0.26230 0.26661 0.26943 0.28462 0.28625 0.28996 0.30664 0.30759 0.31130 0.32267 0.32964 0.33836 0.34279 0.34751 0.34940 0.35391 0.35749 0.36381 0.36814 0.36986 0.37288 0.37971 0.38413 0.38598 0.39365 0.39954 0.40269 0.41559 0.42625 0.43253 0.44087 0.44884 0.46565 0.48097 0.49098 0.50061 0.51189 0.52818 0.55011 0.55207 0.55915 0.56890 0.57947 0.58749 0.59746 0.60280 0.61328 0.62695 0.64130 0.66033 0.67433 0.68567 0.69306 0.70738 0.71046 0.72918 0.73945 0.75663 0.76875 0.78390 0.79809 0.83007 0.84754 0.87148 0.89263 0.90127 0.93096 0.94222 0.94744 0.95231 0.96813 0.99103 1.00185 1.01072 1.02495 1.06786 1.07039 1.08017 1.13229 1.14587 1.16736 1.18605 1.20516 1.27635 1.29799 1.34013 1.39216 1.41351 1.42420 1.45274 1.56024 5.04084 5.05985 5.13278 5.87440 5.90821 5.91073 7.25051 7.53402 8.81330 22.23590 22.26276 22.47155 22.50901 22.52457 22.56860 22.58421 22.61251 22.64702 22.65619 22.68234 22.73007 22.77486 31.48972 41.42223 41.42989 191.61769 217.71532 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 Br Cl S O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.053094 -0.065562 0.992360 -0.529532 -0.499339 -0.754028 0.381618 -0.015393 0.324089 -0.304916 -0.374767 -0.234945 -0.221912 -0.823848 -0.107138 -0.261052 -0.157342 -0.163554 -0.212021 0.366450 0.290248 0.289850 0.289573 0.237393 0.240027 0.241210 0.228354 0.257775 0.265615 0.267692 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 Br Cl S O O N C C C C C C C C C C C C C 0.053094 -0.065562 0.992360 -0.529532 -0.499339 -0.387579 0.381618 -0.015393 0.324089 -0.014668 -0.137373 0.054905 0.067661 -0.114257 -0.107138 -0.003278 0.108273 0.104138 -0.212021 0.00000 -3.69114871e-01 -2.00439506e-01 1.91103156e+00 2.32677952e+02 5.19815159e+00 2.13714187e+02 8.44574350e-01 2.11247255e+01 1.70500705e+02 -7.9076 0.0018 0.0021 0.0022 1.6590 6.4592 14.5342 17.9557 35.7437 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5032 17.6520 35.7391 60.9233 81.8888 108.0004 111.4633 130.6658 180.8931 184.2767 190.8793 200.8825 226.8722 231.3450 255.9307 272.9688 301.9985 337.8045 347.6677 357.8180 362.5840 389.7265 406.5510 430.5199 440.8252 472.7398 508.3876 551.4436 576.1106 610.1282 625.9399 683.4280 702.0508 705.7269 730.1663 770.6735 803.1601 803.6816 829.3329 835.8538 878.9108 888.4357 936.4271 946.0086 960.8452 974.5587 977.7416 987.6052 1044.6592 1045.5707 1054.8014 1083.1316 1108.3966 1124.5225 1179.3586 1182.4252 1253.3958 1274.7751 1284.0341 1318.0829 1374.7826 1377.1237 1377.9553 1396.5082 1407.0586 1446.9544 1471.3954 1478.8255 1483.2066 1561.4858 1573.5747 1590.8459 1607.0273 2959.2726 3032.1424 3091.4640 3135.2910 3158.8076 3162.7574 3169.8599 3180.0194 3180.2579 3183.2302 3508.9213 10.9872 5.7105 4.2288 7.3654 12.4028 6.4693 5.5145 7.0252 5.8330 1.7999 3.3106 5.2938 6.0639 6.0749 4.1897 5.1318 3.6508 5.9315 2.5889 7.5567 5.5211 3.0371 2.8674 4.5000 3.1021 6.4090 3.6229 5.1993 5.1745 7.1065 6.8619 6.9549 4.0294 3.8344 4.6985 4.8622 1.3274 10.7142 1.2663 1.4333 1.9593 2.6099 1.3469 13.2971 1.3421 1.4089 6.6767 1.5461 1.5163 5.4971 1.9660 2.2001 1.3449 1.6611 1.1570 1.7450 2.5451 1.3261 1.2314 1.6318 2.8289 5.5528 6.8861 1.9257 1.8326 2.0825 1.0650 2.6080 1.1327 6.1041 7.5967 8.1287 6.6843 1.0410 1.0951 1.0966 1.0900 1.0897 1.0897 1.0924 1.0964 1.0956 1.0975 1.0773 0.0014 0.0010 0.0032 0.0161 0.0490 0.0445 0.0404 0.0707 0.1125 0.0360 0.0711 0.1259 0.1839 0.1916 0.1617 0.2253 0.1962 0.3988 0.1844 0.5700 0.4277 0.2718 0.2792 0.4914 0.3552 0.8439 0.5517 0.9315 1.0119 1.5587 1.5840 1.9139 1.1701 1.1252 1.4759 1.7015 0.5045 4.0773 0.5131 0.5900 0.8917 1.2137 0.6959 7.0113 0.7301 0.7884 3.7606 0.8885 0.9749 3.5407 1.2887 1.5208 0.9735 1.2376 0.9481 1.4374 2.3558 1.2697 1.1962 1.6704 3.1501 6.2045 7.7036 2.2127 2.1377 2.5689 1.3585 3.3604 1.4681 8.7689 11.0829 12.1206 10.1708 5.3713 5.9322 6.1746 6.3127 6.4064 6.4224 6.4673 6.5325 6.5286 6.5523 7.8149 0.1484 0.6297 0.0180 2.3319 0.7342 1.9706 0.6931 0.8876 6.0834 4.0200 0.7726 1.1335 2.7078 2.5140 30.2528 3.5331 4.5982 73.8512 8.9565 12.4382 3.0859 22.8622 0.2618 13.1306 6.2697 82.2417 121.8329 3.2252 9.7495 0.6655 39.5072 15.4913 12.9070 32.7003 131.9165 3.7765 57.3547 130.3994 5.3276 41.0441 46.0009 91.3196 0.4110 59.0055 0.2583 0.7390 42.8850 25.7172 7.8206 67.7379 12.2443 7.0378 3.6181 28.6713 10.8208 5.1118 19.3511 14.5957 1.5593 56.7347 16.5167 8.5263 0.6000 34.8699 38.8466 51.8039 16.8567 120.7504 20.3538 42.5653 20.4809 0.6883 113.7173 30.8890 19.0712 18.6184 13.5798 2.0271 1.8908 1.8646 0.2386 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