Gaussian 09 GINC-KIMIK2063 CBGUSER 000293562 EM64L-G09RevD.01 23-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 358.0109191999998 0 1 AuxInfo=1/0/N:16,17,18,19,11,15,20,14,10,12,13,1,2,3,4,5,6,7,9,8/E:(1,2)(3,4)(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,19.1/rA:27BrFFFFFFOO1CCCCC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s8;s10;s2s3s4s10;s5s6s7s10;s9s11;s14;s15;s15;s16;s17;s1s18s19;s11;s11;s8;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31522.inp" -scrdir="/scratch/" chk=000293562.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 000293562 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 79 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 9 10 10 10 11 11 11 14 15 15 16 16 17 17 18 18 19 19 20 12 12 12 13 13 13 10 23 14 11 12 13 14 21 22 15 16 17 18 24 19 25 20 26 20 27 1.9078 1.3401 1.3418 1.3343 1.3372 1.3345 1.3416 1.4014 1.023 1.2175 1.5354 1.5724 1.5693 1.5186 1.1139 1.1183 1.4865 1.4036 1.4057 1.3964 1.0908 1.3972 1.0957 1.3988 1.0922 1.3965 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 8 11 11 12 10 10 10 14 14 21 2 2 2 3 3 4 5 5 5 6 6 7 9 9 11 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 11 12 13 12 13 13 14 21 22 21 22 22 3 4 10 4 10 10 6 7 10 7 10 10 11 15 15 16 17 17 18 24 24 19 25 25 20 26 26 20 27 27 18 19 19 111.8751 114.4275 107.6318 101.3117 111.0293 110.6627 111.4022 113.7779 110.3107 109.823 110.8115 106.8792 104.7935 103.9093 105.1819 114.9531 104.335 113.9641 113.3672 104.9058 104.6094 111.794 104.637 115.3151 114.5252 120.471 121.8237 117.7046 122.5101 117.6255 119.8578 120.1391 120.8014 119.0565 120.3183 119.5055 120.176 119.1924 120.0743 120.7333 118.977 120.0491 120.9735 119.1674 119.3226 121.5099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 8 8 8 12 12 12 13 13 13 8 8 8 11 11 11 13 13 13 8 8 8 11 11 11 12 12 12 10 10 21 21 22 22 9 9 11 11 14 14 17 17 14 14 16 16 15 15 24 24 15 15 25 25 16 16 26 26 17 17 27 27 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 12 13 14 21 22 14 21 22 14 21 22 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 9 15 9 15 9 15 16 17 16 17 18 24 18 24 19 25 19 25 20 26 20 26 20 27 20 27 1 19 1 19 1 18 1 18 43.8827 -80.0288 162.9666 -47.7284 -172.9727 72.0136 74.3471 -50.8973 -165.911 -161.4022 73.3534 -41.6602 -156.8806 83.3199 -35.8365 77.1694 -42.6301 -161.7865 -46.6604 -166.4599 74.3837 -49.4941 70.2151 -168.2459 72.2525 -168.0383 -46.4992 -163.7102 -44.001 77.538 23.3069 -156.9899 148.284 -32.0127 -98.0886 81.6146 153.791 -25.2654 -25.908 155.0356 -179.5354 -0.1757 -0.4994 178.8603 179.9605 0.1465 0.878 -178.9359 -0.1537 179.8346 -179.5245 0.4638 -0.5907 179.6225 179.222 -0.5648 -179.6788 0.4452 0.333 -179.543 -179.9486 -0.0728 -0.1638 179.712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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 27 27 27 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= 8911 NPrTT= 46482 LenC2= 7806 LenP2D= 25480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00133 0.00487 0.00626 0.00956 0.01692 0.02015 0.02068 0.02083 0.02105 0.02117 0.02123 0.02126 0.02129 0.02583 0.03640 0.04628 0.05175 0.05605 0.06114 0.07217 0.07461 0.08510 0.08805 0.09101 0.09794 0.13357 0.15894 0.15987 0.16000 0.16002 0.16314 0.17827 0.17950 0.18538 0.21539 0.22003 0.23001 0.23974 0.24141 0.24597 0.24755 0.24999 0.25184 0.25368 0.26153 0.26493 0.26986 0.27636 0.28949 0.30865 0.31779 0.32115 0.33601 0.34109 0.34186 0.34523 0.34561 0.34756 0.35235 0.41505 0.41797 0.43471 0.45017 0.45153 0.45832 0.46042 0.46412 0.49027 0.57186 0.57497 0.57833 0.58266 0.75833 0.93324 RFO step: Lambda=-4.95671816D-08. 1 2 0.00054307 0.00000014 0.00000012 0.00000009 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 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 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 3.68701 2.68163 2.67668 2.63262 2.66573 2.63177 2.68254 2.70956 1.92342 2.41520 2.95672 2.97137 2.95419 2.90135 2.07848 2.09391 2.80547 2.68840 2.69209 2.66249 2.06771 2.65513 2.06801 2.66895 2.06583 2.67348 2.06597 1.86491 2.00085 1.89800 1.84149 1.90217 1.88550 1.93547 1.98814 1.90806 1.87451 1.95954 1.85562 1.87169 1.85123 1.87428 1.96886 1.87355 1.90431 1.98465 1.87593 1.85411 1.91849 1.87661 1.98442 1.94824 2.08044 2.09899 2.10259 2.15043 2.05617 2.07653 2.10582 2.11576 2.06159 2.11056 2.06678 2.10584 2.07808 2.10314 2.10197 2.07476 2.10546 2.10297 2.08085 2.08173 2.12060 0.51914 -1.61460 2.59139 -0.76184 -2.96970 1.28817 1.36963 -0.83824 -2.86356 -2.80915 1.26617 -0.75915 -3.11456 1.11595 -0.97476 0.97618 -1.07650 3.11597 -1.09725 3.13325 1.04254 -1.09625 1.00746 3.13417 1.05135 -3.12811 -1.00140 3.13482 -1.04465 1.08206 0.56877 -2.62452 2.74944 -0.44384 -1.49211 1.59779 3.07437 -0.05560 -0.01498 3.13823 -3.12951 0.00673 0.00034 3.13657 3.13520 -0.00872 0.00472 -3.13920 -0.00432 3.13962 -3.14071 0.00322 -0.00562 3.13612 3.13835 -0.00309 -3.13849 0.00342 0.00076 -3.14052 -3.13975 0.00152 0.00169 -3.14022 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00004 -0.00005 -0.00006 0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00011 -0.00008 -0.00018 0.00010 0.00000 0.00000 -0.00004 -0.00002 0.00002 0.00013 0.00000 -0.00003 0.00000 0.00001 0.00009 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00001 -0.00001 -0.00003 -0.00002 0.00008 -0.00003 0.00009 0.00000 0.00017 -0.00011 -0.00007 -0.00008 -0.00003 -0.00001 0.00008 -0.00001 -0.00014 0.00011 -0.00001 0.00009 0.00009 0.00005 -0.00009 -0.00011 0.00017 0.00003 -0.00020 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00014 0.00017 0.00022 0.00051 0.00059 0.00058 0.00049 0.00057 0.00057 0.00048 0.00056 0.00056 0.00043 0.00051 0.00056 0.00044 0.00052 0.00057 0.00038 0.00046 0.00050 0.00020 0.00019 0.00011 0.00024 0.00022 0.00014 0.00024 0.00023 0.00014 -0.00109 -0.00117 -0.00111 -0.00119 -0.00130 -0.00138 0.00028 0.00020 0.00036 0.00028 -0.00007 -0.00008 0.00001 0.00000 0.00007 0.00005 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00005 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 0.00003 0.00004 -0.00001 0.00001 0.00001 0.00005 -0.00006 -0.00004 -0.00004 -0.00017 0.00010 -0.00008 0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00009 -0.00004 -0.00012 -0.00001 -0.00003 0.00009 0.00013 -0.00006 0.00002 -0.00006 0.00011 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00005 -0.00009 -0.00001 0.00001 -0.00005 0.00000 0.00000 0.00002 0.00001 -0.00008 -0.00002 0.00009 0.00004 -0.00006 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00084 -0.00068 -0.00076 -0.00012 -0.00024 -0.00024 -0.00033 -0.00045 -0.00045 -0.00014 -0.00026 -0.00026 -0.00019 -0.00015 -0.00015 -0.00003 0.00000 0.00001 -0.00020 -0.00016 -0.00016 -0.00030 -0.00027 -0.00025 -0.00031 -0.00028 -0.00026 -0.00022 -0.00018 -0.00016 0.00116 0.00112 0.00123 0.00119 0.00130 0.00125 0.00025 0.00026 0.00030 0.00031 0.00000 0.00008 -0.00001 0.00007 -0.00005 -0.00001 -0.00003 0.00000 0.00005 0.00002 -0.00003 -0.00006 0.00003 0.00001 0.00000 -0.00002 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00015 -0.00009 -0.00017 0.00010 0.00005 -0.00007 -0.00007 -0.00005 -0.00015 0.00023 -0.00008 0.00000 -0.00001 0.00004 0.00007 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00018 -0.00004 -0.00013 -0.00003 -0.00005 0.00016 0.00010 0.00003 0.00002 0.00011 0.00000 -0.00011 -0.00005 -0.00002 0.00001 0.00010 0.00004 -0.00023 0.00009 0.00000 0.00003 0.00009 0.00005 -0.00007 -0.00009 0.00010 0.00001 -0.00011 0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00070 -0.00051 -0.00054 0.00038 0.00035 0.00034 0.00015 0.00012 0.00011 0.00034 0.00030 0.00030 0.00024 0.00036 0.00041 0.00040 0.00052 0.00057 0.00017 0.00029 0.00034 -0.00010 -0.00008 -0.00014 -0.00007 -0.00005 -0.00012 0.00003 0.00005 -0.00002 0.00007 -0.00005 0.00012 0.00000 -0.00001 -0.00013 0.00053 0.00047 0.00066 0.00059 -0.00007 0.00000 0.00000 0.00007 0.00003 0.00004 -0.00004 -0.00003 0.00004 0.00003 -0.00003 -0.00004 0.00004 0.00004 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 3.68700 2.68161 2.67683 2.63253 2.66555 2.63187 2.68259 2.70949 1.92335 2.41515 2.95657 2.97160 2.95411 2.90135 2.07846 2.09395 2.80554 2.68836 2.69209 2.66250 2.06771 2.65514 2.06800 2.66894 2.06584 2.67347 2.06597 1.86473 2.00081 1.89787 1.84145 1.90213 1.88567 1.93556 1.98817 1.90808 1.87461 1.95953 1.85551 1.87164 1.85121 1.87429 1.96896 1.87360 1.90408 1.98475 1.87593 1.85414 1.91858 1.87666 1.98435 1.94815 2.08054 2.09901 2.10247 2.15045 2.05614 2.07655 2.10581 2.11579 2.06157 2.11055 2.06682 2.10581 2.07809 2.10312 2.10198 2.07476 2.10545 2.10298 2.08085 2.08173 2.12060 0.51844 -1.61511 2.59085 -0.76145 -2.96935 1.28851 1.36978 -0.83812 -2.86345 -2.80881 1.26647 -0.75886 -3.11432 1.11631 -0.97436 0.97658 -1.07598 3.11654 -1.09708 3.13355 1.04288 -1.09635 1.00738 3.13403 1.05128 -3.12817 -1.00152 3.13484 -1.04461 1.08204 0.56884 -2.62457 2.74956 -0.44385 -1.49211 1.59766 3.07490 -0.05514 -0.01432 3.13882 -3.12957 0.00673 0.00034 3.13664 3.13523 -0.00868 0.00469 -3.13922 -0.00428 3.13965 -3.14075 0.00319 -0.00558 3.13616 3.13838 -0.00307 -3.13852 0.00338 0.00074 -3.14055 -3.13977 0.00152 0.00168 -3.14022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.001858 0.000543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.427733e-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 1 2 3 4 5 6 7 8 8 9 10 10 10 11 11 11 14 15 15 16 16 17 17 18 18 19 19 20 12 12 12 13 13 13 10 23 14 11 12 13 14 21 22 15 16 17 18 24 19 25 20 26 20 27 1.9511 1.4191 1.4164 1.3931 1.4106 1.3927 1.4195 1.4338 1.0178 1.2781 1.5646 1.5724 1.5633 1.5353 1.0999 1.108 1.4846 1.4226 1.4246 1.4089 1.0942 1.405 1.0943 1.4123 1.0932 1.4147 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 10 8 8 8 11 11 12 10 10 10 14 14 21 2 2 2 3 3 4 5 5 5 6 6 7 9 9 11 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 11 12 13 12 13 13 14 21 22 21 22 22 3 4 10 4 10 10 6 7 10 7 10 10 11 15 15 16 17 17 18 24 24 19 25 25 20 26 26 20 27 27 18 19 19 106.8515 114.6402 108.7472 105.5094 108.9866 108.0314 110.8941 113.912 109.324 107.4014 112.2731 106.3192 107.2401 106.0677 107.3883 112.8075 107.3468 109.1089 113.7122 107.4828 106.2324 109.9211 107.522 113.6992 111.6259 119.2005 120.2635 120.4694 123.2103 117.8101 118.9764 120.6545 121.2244 118.1205 120.9262 118.4176 120.656 119.0651 120.5008 120.4339 118.8751 120.6337 120.4911 119.2241 119.2742 121.5017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 8 8 8 12 12 12 13 13 13 8 8 8 11 11 11 13 13 13 8 8 8 11 11 11 12 12 12 10 10 21 21 22 22 9 9 11 11 14 14 17 17 14 14 16 16 15 15 24 24 15 15 25 25 16 16 26 26 17 17 27 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 12 13 14 21 22 14 21 22 14 21 22 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 9 15 9 15 9 15 16 17 16 17 18 24 18 24 19 25 19 25 20 26 20 26 20 27 20 27 1 19 1 19 1 18 1 29.7443 -92.5095 148.4755 -43.6499 -170.1513 73.8064 78.4739 -48.0274 -164.0698 -160.9526 72.546 -43.4963 -178.4509 63.9393 -55.8498 55.9307 -61.6791 178.5318 -62.868 179.5222 59.7332 -62.8107 57.7234 179.575 60.2382 -179.2277 -57.3761 179.6117 -59.8542 61.9974 32.5879 -150.3738 157.5314 -25.4304 -85.4914 91.5469 176.1485 -3.1858 -0.8582 179.8075 -179.3074 0.3854 0.0195 179.7124 179.634 -0.4994 0.2706 -179.8628 -0.2475 179.8868 -179.9497 0.1846 -0.3221 179.6864 179.8143 -0.1772 -179.8223 0.1958 0.0436 -179.9384 -179.8947 0.0872 0.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.0109191999998 AuxInfo=1/0/N:16,17,18,19,11,15,20,14,10,12,13,1,2,3,4,5,6,7,9,8/E:(1,2)(3,4)(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,19.1/rA:27BrFFFFFFOO1CCCCC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s8;s10;s2s3s4s10;s5s6s7s10;s9s11;s14;s15;s15;s16;s17;s1s18s19;s11;s11;s8;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.836667 0.000000 7.834447 2.112050 0.000000 9.848860 2.124297 2.113638 0.000000 9.891875 4.237414 4.841063 4.213729 0.000000 10.720235 3.097613 4.230009 2.887570 2.118301 0.000000 9.337220 2.959280 4.302189 3.949797 2.119702 2.117934 0.000000 9.107686 3.579024 3.060618 2.648177 2.586874 2.837663 3.525193 0.000000 6.867979 4.494837 2.948335 4.113208 4.564566 5.178736 5.042536 2.621283 0.000000 8.456724 2.458898 2.446835 2.432528 2.410179 2.456497 2.451584 1.401355 2.820944 0.000000 7.048650 3.160085 2.844655 3.731715 3.052451 3.755227 2.873601 2.470019 2.379834 1.535438 0.000000 8.661761 1.340056 1.341833 1.334304 3.760550 2.902039 3.186149 2.402336 3.384868 1.572426 2.561808 0.000000 9.529515 2.918986 3.789192 3.134202 1.337242 1.334505 1.341606 2.299789 4.269767 1.569252 2.553542 2.595370 0.000000 6.176669 4.050336 2.868874 4.264165 4.284653 4.996431 4.382534 2.934586 1.217465 2.558147 1.518632 3.215546 3.905534 0.000000 4.691193 4.916077 3.756811 5.496129 5.500323 6.278853 5.316744 4.417301 2.366554 3.887523 2.571971 4.348075 5.122582 1.486517 0.000000 4.169030 5.409693 4.722380 6.370932 5.726553 6.691390 5.319619 5.254865 3.602641 4.513416 3.005002 5.109273 5.437699 2.534273 1.403593 0.000000 4.168126 5.717909 4.185425 6.106044 6.733942 7.357153 6.581770 5.271815 2.832156 4.914639 3.805978 5.094812 6.298465 2.474588 1.405703 2.431177 0.000000 2.863120 6.534930 5.810273 7.606593 7.090239 8.038762 6.573029 6.623040 4.766576 5.876422 4.383756 6.339957 6.793907 3.806385 2.426564 1.396399 2.804597 0.000000 2.863455 6.790666 5.379926 7.384269 7.930289 8.602452 7.633392 6.638219 4.215933 6.191414 4.970088 6.327081 7.503154 3.769368 2.431287 2.809883 1.397218 2.438968 0.000000 1.907808 7.133236 6.071275 8.033944 8.066420 8.884697 7.612516 7.200171 4.994306 6.578919 5.183718 6.849298 7.698458 4.268962 2.783398 2.410782 2.406848 1.398775 1.396482 0.000000 6.705099 2.852209 2.961757 4.045083 3.628466 4.064238 2.741822 3.409239 3.233243 2.187614 1.113890 2.737380 2.915144 2.179224 2.698318 2.782982 3.938285 4.041287 4.911153 4.934416 0.000000 7.236102 4.056469 3.945134 4.591705 2.667337 3.972906 2.879325 2.850730 2.935515 2.184643 1.118277 3.521519 2.654730 2.131426 2.981577 3.076113 4.324682 4.445302 5.390274 5.420651 1.768448 0.000000 8.593911 4.069809 2.985379 3.078197 3.457217 3.842937 4.355942 1.023039 1.813378 2.019581 2.605138 2.785054 3.229887 2.489225 3.945592 4.972644 4.607504 6.280531 5.996985 6.695772 3.617590 3.060569 0.000000 5.012154 5.211899 4.913553 6.296728 5.047592 6.153672 4.587578 5.061755 3.931624 4.217366 2.699178 5.012751 4.856672 2.779177 2.174376 1.090805 3.425534 2.149264 3.900583 3.395993 2.393113 2.483559 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AuxInfo=1/0/N:16,17,18,19,11,15,20,14,10,12,13,1,2,3,4,5,6,7,9,8/E:(1,2)(3,4)(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,19.1/rA:27BrFFFFFFOO1CCCCC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s8;s10;s2s3s4s10;s5s6s7s10;s9s11;s14;s15;s15;s16;s17;s1s18s19;s11;s11;s8;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.401553 0.000000 7.919881 2.265533 0.000000 9.983090 2.266295 2.263573 0.000000 9.876880 4.332600 4.871611 4.321805 0.000000 10.931168 3.598954 4.314294 2.777136 2.260492 0.000000 9.505814 2.776724 4.305765 3.570896 2.263738 2.268266 0.000000 9.201506 3.711996 2.876218 2.872631 2.808062 2.817036 3.660164 0.000000 6.949666 4.516889 3.052966 4.595557 4.472066 5.204222 5.130119 2.612675 0.000000 8.581503 2.493185 2.436573 2.484953 2.436504 2.476601 2.468740 1.433836 2.898727 0.000000 7.198488 2.942202 2.929003 3.816707 2.899222 3.798976 2.906338 2.524794 2.430092 1.564626 0.000000 8.659882 1.419055 1.416437 1.393123 3.820690 3.017536 3.014439 2.444885 3.583808 1.572384 2.553679 0.000000 9.666747 3.046970 3.815809 3.019768 1.410641 1.392671 1.419538 2.387154 4.290677 1.563291 2.531042 2.582553 0.000000 6.254750 3.831338 2.919679 4.519693 4.166710 5.038751 4.424939 2.962452 1.278071 2.598594 1.535330 3.260164 3.906074 0.000000 4.771500 4.534198 3.774373 5.654359 5.392576 6.353415 5.375269 4.438400 2.397911 3.924924 2.621611 4.318505 5.144885 1.484590 0.000000 4.231837 4.595481 4.484681 6.191342 5.716789 6.744302 5.310369 5.334733 3.703131 4.494659 3.045284 4.801045 5.450827 2.557633 1.422639 0.000000 4.228965 5.685816 4.498575 6.579640 6.585872 7.508653 6.735776 5.270669 2.798472 5.041059 3.904541 5.337448 6.377948 2.491363 1.424594 2.452960 0.000000 2.914131 5.761244 5.634693 7.458928 7.083675 8.132623 6.605012 6.704698 4.857347 5.890564 4.454204 6.082531 6.839197 3.840502 2.460263 1.408927 2.831343 0.000000 2.916799 6.664211 5.641297 7.781477 7.804454 8.777309 7.801100 6.650802 4.203151 6.316877 5.082243 6.512537 7.600393 3.795253 2.461903 2.836161 1.405032 2.466646 0.000000 1.951081 6.681124 6.115857 8.154046 8.003369 9.035482 7.728692 7.252548 5.039255 6.658060 5.285818 6.816033 7.782157 4.303838 2.820421 2.431706 2.428045 1.412347 1.414744 0.000000 6.888854 2.492783 3.135535 4.003070 3.420805 4.134805 2.683256 3.438594 3.318693 2.190143 1.099884 2.679217 2.860340 2.201608 2.763690 2.680398 4.161113 4.028845 5.138232 5.067273 0.000000 7.505033 3.854441 3.987959 4.618337 2.388478 3.933153 2.987916 2.875222 2.879393 2.170895 1.108047 3.485467 2.590610 2.130973 3.098206 3.412094 4.343134 4.767121 5.475576 5.631818 1.777615 0.000000 8.534670 4.122953 2.837741 3.519223 3.476129 3.816245 4.372797 1.017833 1.698856 1.984442 2.497196 2.878337 3.213871 2.374110 3.818442 4.905110 4.461765 6.211146 5.862922 6.596462 3.509045 2.883689 0.000000 5.066763 4.073269 4.484009 5.860557 5.131087 6.157217 4.480502 5.192589 4.085252 4.138303 2.708406 4.483416 4.839710 2.819692 2.198869 1.094184 3.455900 2.153029 3.930088 3.413791 2.042739 3.002097 4.965286 0.000000 5.093868 6.005944 4.463763 6.523277 6.687625 7.520034 7.073339 5.020139 2.432870 5.087633 4.192963 5.410662 6.504961 2.661229 2.170457 3.436857 1.094342 3.925495 2.177080 3.428685 4.674258 4.632730 4.098207 4.354264 0.000000 3.016038 6.158276 6.369268 8.051178 7.564708 8.622867 6.883166 7.481808 5.832621 6.532931 5.097374 6.684286 7.317791 4.731692 3.452807 2.177989 3.924500 1.093193 3.454884 2.180361 4.492593 5.346817 7.082422 2.479606 5.018681 0.000000 3.020660 7.597350 6.378644 8.572418 8.727843 9.674516 8.820185 7.396305 4.853446 7.201651 6.046241 7.364166 8.541287 4.666828 3.454916 3.929394 2.175949 3.454972 1.093266 2.183192 6.175401 6.434620 6.537402 5.023245 2.520092 4.354650 0.000000 0.6640652 0.0902409 0.0895142 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= 213 213 213 213 213 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8911 NPrTT= 46482 LenC2= 7783 LenP2D= 25327. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 7.97D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 212 212 212 212 212 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1184.61627114378 -1184.58703080558 0.029240338201 -1184.91500323409 -0.327972428510 -1184.94381715408 -0.028813919989 -1184.96740118155 -0.023584027469 -1184.96998383210 -0.002582650546 -1184.97007238748 -0.000088555385 -1184.97008524473 -0.000012857245 -1184.97008609573 -0.000000850997 -1184.97008654694 -0.000000451217 -1184.97008656440 -0.000000017457 -1184.97008656658 -0.000000002184 -1184.97008656673 -0.000000000149 -1184.97008656675 -0.000000000023 -1184.97008656672 0.000000000033 -1184.97008657 15 1.172653303756e+03 -6.138608903190e+03 2.106237472026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794409. IVT= 159859 IEndB= 159859 NGot= 402653184 MDV= 132897516 LenX= 132897516 LenY= 132850850 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.17361196e+00 5.75049327e-01 3.53276672e-02 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 35 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.016590950 0.002272623 -0.004463352 0.006721224 0.046155116 -0.057755025 -0.064913503 -0.033367514 0.008295851 0.055117756 -0.032006319 0.020060170 -0.007271889 0.025659679 0.062876119 0.055100972 -0.038842246 -0.015484419 -0.029867679 0.040701892 -0.053382700 -0.000462851 -0.022956925 0.033728794 0.014904124 -0.061100997 0.045806016 0.003174533 0.000876047 -0.004465493 -0.002770501 0.022454397 -0.011882551 0.005958412 0.023631533 0.021101092 -0.021086079 -0.023859847 -0.001551692 -0.018392115 0.049690765 -0.039068883 0.009401056 -0.004946302 0.003820633 0.004736382 0.006987005 -0.002849538 -0.000775150 -0.010164427 0.004099552 -0.001007638 0.012248753 -0.002066831 -0.002430479 -0.012959776 0.001975845 -0.000787012 0.001853350 -0.000469896 0.001633487 -0.003142988 0.004661499 0.003554644 -0.005044043 -0.001674872 0.006151511 0.011718608 -0.010013279 0.001405459 0.002529186 -0.000463884 0.000565227 0.001108872 -0.000238852 -0.001049783 0.000470184 -0.000046594 -0.001019160 0.000033375 -0.000547710 0.064913503 0.023918596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1185.01314608053 -1185.01318512898 -0.000039048447 -1185.01318500970 0.000000119273 -1185.01318537261 -0.000000362912 -1185.01318539432 -0.000000021708 -1185.01318541506 -0.000000020738 -1185.01318541520 -0.000000000144 -1185.01318541531 -0.000000000109 -1185.01318541533 -0.000000000014 -1185.01318542 9 1.171039746967e+03 -6.089213443113e+03 2.082696618834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794409. IVT= 159859 IEndB= 159859 NGot= 402653184 MDV= 132897516 LenX= 132897516 LenY= 132850850 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= 23220 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 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 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 -24.325894 -24.325891 -24.325530 -24.325082 -24.324955 -24.324882 -18.808451 -18.792468 -10.176038 -10.173803 -10.052086 -10.045545 -10.005806 -9.967575 -9.966648 -9.965270 -9.960257 -9.958420 -9.956944 -1.216828 -1.211763 -1.139260 -1.136009 -1.135568 -1.132602 -1.008659 -0.976724 -0.841259 -0.793692 -0.783769 -0.733392 -0.728235 -0.700009 -0.668781 -0.617272 -0.606092 -0.596080 -0.561010 -0.558130 -0.548057 -0.537202 -0.534520 -0.523866 -0.505870 -0.484921 -0.471485 -0.465807 -0.450534 -0.448811 -0.428723 -0.424461 -0.417468 -0.414919 -0.410449 -0.408951 -0.405253 -0.396596 -0.386709 -0.384893 -0.377222 -0.375903 -0.371837 -0.368474 -0.366387 -0.362498 -0.361436 -0.355956 -0.354130 -0.324659 -0.311584 -0.284066 -0.278992 -0.266431 -0.258916 -0.257402 -0.144763 -0.087852 -0.074232 -0.053279 -0.026042 -0.003865 0.020436 0.021890 0.026103 0.026411 0.034965 0.040826 0.042609 0.056481 0.061714 0.077775 0.092075 0.112894 0.116994 0.121019 0.127178 0.137712 0.143879 0.160281 0.166239 0.170821 0.175544 0.180456 0.212992 0.224057 0.236777 0.242993 0.250991 0.259988 0.261336 0.271677 0.282893 0.289732 0.302660 0.310299 0.314980 0.316975 0.320710 0.324487 0.335572 0.349816 0.355795 0.361844 0.364980 0.374393 0.390397 0.391444 0.407307 0.409163 0.412452 0.428675 0.431746 0.441236 0.450314 0.459692 0.484257 0.493669 0.506066 0.522885 0.564558 0.569577 0.601158 0.609072 0.625849 0.662269 0.666368 0.694341 0.706205 0.719354 0.736204 0.741959 0.748280 0.768982 0.786377 0.814190 0.839194 0.842298 0.864926 0.877576 0.890937 0.904895 0.912072 0.923738 0.934018 0.952266 0.975685 0.981815 1.000495 1.008078 1.017825 1.029940 1.048355 1.067523 1.074851 1.084255 1.102168 1.115717 1.134916 1.145723 1.174642 1.191340 1.204577 1.214005 1.261992 1.329251 1.391955 1.424609 1.652434 1.724836 1.815599 1.841707 1.924469 1.942032 2.113345 2.140380 7.529873 22.207437 22.284145 22.348682 22.440550 22.499349 22.518053 22.542093 22.613728 22.640383 22.656762 22.729431 41.504632 41.540236 52.887203 52.907861 52.951061 52.956072 53.017672 53.029861 37.166150 37.167013 37.166635 37.166093 37.166021 37.166398 29.116621 29.116375 15.964480 15.964683 15.958570 15.955942 15.957318 15.953743 15.953185 15.954376 15.954412 15.954452 15.954271 3.250476 3.323572 3.840598 3.883566 3.854323 3.896708 2.505834 2.578926 1.399366 1.390085 1.453975 1.598364 1.602658 1.740134 2.782400 1.994353 1.950180 1.882200 2.104523 1.845343 2.515991 2.277570 2.660976 2.707597 1.747119 1.901408 1.664434 1.437070 1.511285 1.348843 1.468677 1.524473 2.250179 2.916561 2.664199 3.109317 3.055166 2.458057 2.392041 2.818079 2.809286 3.264016 3.380353 2.691530 3.138151 1.734108 3.281917 2.248968 1.585766 2.255885 1.082785 0.766547 1.151705 2.440241 2.295216 1.330042 1.791500 1.398880 1.457184 1.740619 3.065735 3.124858 3.810846 3.359257 0.559980 3.237627 0.427692 0.571719 3.627496 1.414597 1.714293 1.474047 2.017366 2.042815 2.314933 1.905901 1.432226 1.312938 2.010158 1.567210 1.806406 1.781977 2.034727 1.651541 1.849259 2.339928 1.775061 1.544718 1.974381 1.490653 2.058450 1.442452 1.608428 1.414204 1.838204 1.661059 1.674261 1.624333 1.786037 1.596571 1.655737 2.016366 1.902838 1.921707 1.663816 1.821955 1.822012 2.028473 1.731677 1.721743 2.201769 1.948377 1.863157 2.138731 1.505571 1.724995 2.062006 2.069139 2.182461 2.319760 2.463106 3.350911 2.671099 2.326320 2.095430 2.235975 2.590243 2.815994 2.591174 2.226077 2.855241 3.014029 2.867446 2.618864 3.068587 3.315916 2.884412 2.874448 2.970875 2.995185 3.037721 3.049884 3.066175 2.981579 3.099415 3.115295 3.314570 3.154222 3.183745 3.118486 3.261576 3.242856 3.517290 3.238145 3.147699 3.226227 3.016780 3.321945 3.182724 3.199633 3.332614 3.230791 3.354992 3.316445 2.833170 2.859308 2.990944 2.957103 5.233751 5.498517 6.184471 6.211204 6.476128 6.431881 6.488722 6.454471 3.380611 57.398214 57.400923 57.390529 57.408382 57.401568 57.406863 57.397261 57.394374 57.389095 57.397758 57.380760 105.842766 105.844638 135.440457 135.438494 135.431418 135.431358 135.434855 135.432917 1.171039746967D+03 PT4449.900S 2018-04-23T18:39:57.000+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 Br F F F F F F O O C C C C C C C C C C C H H H H H H H 0.063102 -0.123450 -0.129537 -0.099768 -0.111335 -0.104268 -0.129247 -0.424169 -0.216498 -0.018362 -0.636152 0.325287 0.332093 0.177927 0.335392 -0.333090 -0.351086 -0.191927 -0.177024 -0.225191 0.285816 0.289079 0.402001 0.255693 0.279413 0.261674 0.263626 0.00000 -24.32488 -18.80845 -18.79247 -10.17604 -10.17380 -10.05209 -10.04554 -10.00581 -9.96758 -9.96665 -9.96527 -9.96026 -9.95842 -9.95694 -1.21683 -1.21176 -1.13926 -1.13601 -1.13557 -1.13260 -1.00866 -0.97672 -0.84126 -0.79369 -0.78377 -0.73339 -0.72824 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0.09542 0.00680 -0.00183 0.00018 -0.00314 0.00195 0.00170 0.00223 -0.00196 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 1.21590 0.78837 0.95735 1.36739 1.33027 0.18752 0.52719 0.51554 0.00897 0.02161 0.01738 1.13104 0.86122 1.03187 0.90989 1.39279 1.29343 1.22102 0.49213 0.43786 0.38551 1.13103 0.86122 1.03198 0.91089 1.25228 1.24198 1.41405 0.41226 0.40659 0.49213 1.13104 0.86119 1.03530 0.90443 1.15894 1.34679 1.40341 0.34639 0.45446 0.47642 1.13103 0.86121 1.03276 0.90814 1.41121 1.34466 1.15273 0.49841 0.45327 0.35266 1.13104 0.86119 1.03482 0.90740 1.11815 1.38620 1.40472 0.31900 0.46822 0.48754 1.13104 0.86122 1.03154 0.91226 1.40584 1.23912 1.26248 0.49511 0.39952 0.41867 1.13233 0.85940 0.94344 0.92746 1.17638 1.14338 1.12753 0.38041 0.35798 0.35804 1.13250 0.85919 0.96792 0.89073 1.29928 1.06303 1.01394 0.44247 0.27789 0.31878 1.17442 0.81394 0.74002 0.54287 0.88780 0.82720 0.81249 0.07943 0.07142 0.03465 1.17416 0.81410 0.71389 0.71873 0.84231 0.90673 0.96175 0.07650 0.15647 0.25694 1.17492 0.81374 0.82023 0.29439 0.69178 0.73656 0.84335 0.07383 0.08784 0.07750 1.17488 0.81374 0.81503 0.30137 0.79333 0.79660 0.68861 0.07494 0.08673 0.08313 1.17465 0.81370 0.79263 0.37097 0.93304 0.79445 0.71916 0.00427 0.08586 0.11248 1.17433 0.81388 0.75283 0.46573 0.89441 0.89117 0.83121 -0.09472 -0.14320 0.10023 1.17440 0.81396 0.75594 0.57105 0.92875 0.88738 0.78779 0.09245 0.13615 0.17332 1.17441 0.81398 0.75899 0.55822 0.91065 0.90097 0.78753 0.03350 0.17989 0.20224 1.17438 0.81405 0.75501 0.53030 0.90157 0.89851 0.81692 -0.05812 0.14839 0.20626 1.17439 0.81406 0.75566 0.53696 0.93442 0.88189 0.79964 0.04554 0.09197 0.14689 1.17458 0.81396 0.75452 0.66872 0.78227 0.90823 0.81902 -0.00803 0.10206 0.20081 0.50808 0.21581 0.49832 0.19991 0.44646 0.16289 0.51535 0.24849 0.50758 0.20170 0.51071 0.22681 0.51059 0.22517 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 Br F F F F F F O O C C C C C C C C C C C H H H H H H H 0.062516 -0.156758 -0.154413 -0.118360 -0.146101 -0.118278 -0.156802 -0.406352 -0.265740 0.015745 -0.621574 0.385855 0.371636 0.198792 0.314115 -0.321188 -0.320388 -0.187268 -0.181428 -0.216129 0.276112 0.301765 0.390647 0.236160 0.290716 0.262481 0.264238 0.00000 -2.32741230e+00 7.27679183e-01 7.57723312e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9157 1.8496 0.1926 6.2011 -131.9167 -121.0814 -127.2766 1.7550 -1.6421 -2.7020 -5.1584 5.6768 -0.5184 1.7550 -1.6421 -2.7020 113.0822 -19.1675 15.1965 38.7030 -19.4294 -0.8911 56.6525 -4.6060 4.1900 13.9270 -8734.2111 -905.7056 -831.9185 100.1682 -174.9649 25.3456 4.6268 -165.7931 25.7284 -1581.8699 -1633.6108 -284.4151 -56.1819 -49.3627 3.1483 0 -1185.0131854 4.917E-9 2.504E-5 -3.8351661,4.2205709,-0.3854048,1.3047684,-1.2208688,-2.0089079 C01 [X(C11H7Br1F6O2)] -2.3274123 0.7276792 0.0757723 @ 0.000003097 0.000005884 -0.000001884 -0.000000464 -0.000006391 -0.000015013 -0.000030140 -0.000018887 0.000020965 -0.000008341 -0.000005218 0.000005001 0.000005786 -0.000007586 -0.000023776 0.000013812 -0.000019437 0.000004000 -0.000015280 0.000008818 -0.000030931 -0.000028833 -0.000018270 -0.000003997 -0.000009282 0.000045246 -0.000030963 -0.000054559 0.000078121 0.000052372 0.000038932 -0.000034643 -0.000028137 0.000045195 -0.000035834 -0.000039684 -0.000000100 -0.000033681 0.000052541 0.000043217 -0.000067610 0.000061069 -0.000034316 0.000033574 -0.000022353 0.000016267 -0.000014937 0.000009095 0.000017799 0.000007959 0.000005828 -0.000011678 -0.000004458 -0.000004708 -0.000010994 0.000012306 -0.000000764 0.000008281 0.000005882 -0.000000053 -0.000000748 -0.000004297 -0.000000784 -0.000007393 0.000010266 0.000007708 0.000020567 0.000043823 -0.000010690 0.000004535 0.000001467 -0.000009921 -0.000008319 0.000007942 0.000007222 0.000004772 0.000000805 -0.000008093 -0.000001813 0.000009158 0.000005951 358.0109191999998 AuxInfo=1/0/N:16,17,18,19,11,15,20,14,10,12,13,1,2,3,4,5,6,7,9,8/E:(1,2)(3,4)(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,19.1/rA:27BrFFFFFFOO1CCCCC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s8;s10;s2s3s4s10;s5s6s7s10;s9s11;s14;s15;s15;s16;s17;s1s18s19;s11;s11;s8;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000293562 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H7BrF6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.0109191999998 0 1 AuxInfo=1/0/N:16,17,18,19,11,15,20,14,10,12,13,1,2,3,4,5,6,7,9,8/E:(1,2)(3,4)(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,19.1/rA:27BrFFFFFFOO1CCCCC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s8;s10;s2s3s4s10;s5s6s7s10;s9s11;s14;s15;s15;s16;s17;s1s18s19;s11;s11;s8;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32373.inp" -scrdir="/scratch/" chk=000293562-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 000293562 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 79 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000367 0.000082 0.091320 0.033004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.265401e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1650.4638796212 215 503 215 75 75 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 27 27 27 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 0 358.0109191999998 AuxInfo=1/0/N:16,17,18,19,11,15,20,14,10,12,13,1,2,3,4,5,6,7,9,8/E:(1,2)(3,4)(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,19.1/rA:27BrFFFFFFOO1CCCCC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s8;s10;s2s3s4s10;s5s6s7s10;s9s11;s14;s15;s15;s16;s17;s1s18s19;s11;s11;s8;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.401553 0.000000 7.919881 2.265533 0.000000 9.983090 2.266295 2.263572 0.000000 9.876881 4.332600 4.871611 4.321804 0.000000 10.931168 3.598954 4.314294 2.777136 2.260492 0.000000 9.505815 2.776725 4.305765 3.570896 2.263737 2.268266 0.000000 9.201506 3.711997 2.876218 2.872631 2.808062 2.817035 3.660163 0.000000 6.949666 4.516890 3.052967 4.595557 4.472066 5.204222 5.130120 2.612675 0.000000 8.581503 2.493185 2.436573 2.484953 2.436505 2.476601 2.468740 1.433836 2.898728 0.000000 7.198488 2.942202 2.929003 3.816707 2.899223 3.798976 2.906338 2.524794 2.430092 1.564626 0.000000 8.659882 1.419055 1.416437 1.393123 3.820689 3.017535 3.014439 2.444885 3.583808 1.572383 2.553679 0.000000 9.666748 3.046971 3.815810 3.019769 1.410641 1.392671 1.419538 2.387154 4.290678 1.563291 2.531042 2.582554 0.000000 6.254751 3.831339 2.919680 4.519693 4.166710 5.038751 4.424939 2.962452 1.278071 2.598593 1.535329 3.260163 3.906074 0.000000 4.771500 4.534198 3.774374 5.654360 5.392577 6.353416 5.375270 4.438400 2.397911 3.924924 2.621611 4.318506 5.144886 1.484590 0.000000 4.231838 4.595481 4.484682 6.191342 5.716789 6.744302 5.310370 5.334733 3.703131 4.494658 3.045284 4.801045 5.450828 2.557633 1.422639 0.000000 4.228965 5.685816 4.498576 6.579640 6.585873 7.508653 6.735776 5.270669 2.798472 5.041059 3.904541 5.337448 6.377949 2.491364 1.424594 2.452961 0.000000 2.914131 5.761244 5.634693 7.458928 7.083675 8.132623 6.605013 6.704698 4.857347 5.890564 4.454203 6.082531 6.839197 3.840503 2.460263 1.408928 2.831343 0.000000 2.916799 6.664211 5.641297 7.781477 7.804454 8.777309 7.801100 6.650802 4.203151 6.316877 5.082242 6.512537 7.600393 3.795254 2.461902 2.836161 1.405032 2.466646 0.000000 1.951081 6.681124 6.115857 8.154046 8.003369 9.035482 7.728692 7.252547 5.039255 6.658059 5.285818 6.816033 7.782157 4.303838 2.820420 2.431706 2.428045 1.412347 1.414743 0.000000 6.888855 2.492783 3.135535 4.003070 3.420805 4.134805 2.683257 3.438593 3.318693 2.190143 1.099883 2.679217 2.860340 2.201608 2.763690 2.680398 4.161113 4.028845 5.138232 5.067273 0.000000 7.505034 3.854441 3.987959 4.618337 2.388477 3.933152 2.987915 2.875221 2.879393 2.170895 1.108047 3.485466 2.590610 2.130973 3.098207 3.412094 4.343135 4.767122 5.475576 5.631818 1.777614 0.000000 8.534670 4.122953 2.837741 3.519223 3.476130 3.816244 4.372797 1.017833 1.698856 1.984442 2.497196 2.878337 3.213871 2.374110 3.818442 4.905110 4.461765 6.211146 5.862921 6.596461 3.509044 2.883689 0.000000 5.066763 4.073269 4.484009 5.860556 5.131087 6.157217 4.480502 5.192589 4.085252 4.138302 2.708406 4.483416 4.839710 2.819692 2.198868 1.094184 3.455900 2.153029 3.930088 3.413791 2.042739 3.002097 4.965286 0.000000 5.093868 6.005945 4.463764 6.523277 6.687625 7.520034 7.073340 5.020139 2.432870 5.087633 4.192963 5.410662 6.504962 2.661230 2.170458 3.436857 1.094342 3.925495 2.177080 3.428685 4.674258 4.632731 4.098207 4.354264 0.000000 3.016038 6.158276 6.369268 8.051178 7.564708 8.622867 6.883167 7.481808 5.832621 6.532931 5.097374 6.684286 7.317792 4.731692 3.452807 2.177989 3.924500 1.093193 3.454884 2.180361 4.492594 5.346818 7.082422 2.479606 5.018681 0.000000 3.020661 7.597350 6.378644 8.572417 8.727843 9.674515 8.820186 7.396304 4.853446 7.201651 6.046240 7.364166 8.541287 4.666828 3.454916 3.929394 2.175948 3.454971 1.093265 2.183192 6.175400 6.434621 6.537402 5.023245 2.520091 4.354650 0.000000 C11H7BrF6O2 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 0 358.0109191999998 AuxInfo=1/0/N:16,17,18,19,11,15,20,14,10,12,13,1,2,3,4,5,6,7,9,8/E:(1,2)(3,4)(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,19.1/rA:27BrFFFFFFOO1CCCCC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s8;s10;s2s3s4s10;s5s6s7s10;s9s11;s14;s15;s15;s16;s17;s1s18s19;s11;s11;s8;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6640652 0.0902409 0.0895142 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= 8911 NPrTT= 46482 LenC2= 7783 LenP2D= 25327. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 7.97D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 211 212 212 212 212 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1184.63551186003 -1184.49007867254 0.145433187494 -1184.93444631966 -0.444367647116 -1184.96299289629 -0.028546576636 -1185.00735750628 -0.044364609989 -1185.01280790831 -0.005450402031 -1185.01315467002 -0.000346761711 -1185.01319814997 -0.000043479943 -1185.01320173595 -0.000003585987 -1185.01320288399 -0.000001148037 -1185.01320296263 -0.000000078639 -1185.01320297219 -0.000000009562 -1185.01320297317 -0.000000000979 -1185.01320297336 -0.000000000191 -1185.01320297332 0.000000000036 -1185.01320297 15 1.171039460837e+03 -6.089213008196e+03 2.082696464764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274794757. IVT= 160207 IEndB= 160207 NGot= 402653184 MDV= 132897168 LenX= 132897168 LenY= 132850502 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652695 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274642981. 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 1.25D-14 1.19D-09 XBig12= 5.49D+02 1.78D+01. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.25D-14 1.19D-09 XBig12= 1.24D+02 1.72D+00. 81 vectors produced by pass 2 Test12= 1.25D-14 1.19D-09 XBig12= 8.50D-01 1.72D-01. 81 vectors produced by pass 3 Test12= 1.25D-14 1.19D-09 XBig12= 1.16D-03 4.25D-03. 76 vectors produced by pass 4 Test12= 1.25D-14 1.19D-09 XBig12= 2.60D-07 1.25D-04. 18 vectors produced by pass 5 Test12= 1.25D-14 1.19D-09 XBig12= 2.43D-11 6.08D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.19D-09 XBig12= 7.20D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 423 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.578 12.078 122.354 -18.837 -19.121 87.359 418.308 43.965 261.423 -51.384 -63.378 153.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1817.500S 2018-04-23T18:47:48.000+02:00 -24.32590 -24.32590 -24.32554 -24.32508 -24.32496 -24.32488 -18.80846 -18.79247 -10.17604 -10.17380 -10.05209 -10.04555 -10.00581 -9.96758 -9.96664 -9.96527 -9.96026 -9.95843 -9.95695 -1.21683 -1.21176 -1.13926 -1.13601 -1.13557 -1.13260 -1.00866 -0.97673 -0.84126 -0.79369 -0.78376 -0.73339 -0.72823 -0.70001 -0.66878 -0.61727 -0.60609 -0.59608 -0.56101 -0.55813 -0.54806 -0.53720 -0.53452 -0.52387 -0.50587 -0.48492 -0.47149 -0.46581 -0.45053 -0.44881 -0.42872 -0.42446 -0.41747 -0.41492 -0.41045 -0.40895 -0.40525 -0.39660 -0.38671 -0.38490 -0.37722 -0.37591 -0.37184 -0.36847 -0.36639 -0.36250 -0.36144 -0.35596 -0.35413 -0.32466 -0.31158 -0.28407 -0.27899 -0.26643 -0.25892 -0.25740 -0.14476 -0.08784 -0.07423 -0.05328 -0.02605 -0.00387 0.02044 0.02188 0.02611 0.02642 0.03500 0.04084 0.04261 0.05648 0.06172 0.07778 0.09207 0.11289 0.11699 0.12102 0.12718 0.13771 0.14388 0.16028 0.16624 0.17082 0.17555 0.18047 0.21301 0.22406 0.23678 0.24296 0.25099 0.25998 0.26133 0.27166 0.28283 0.28976 0.30265 0.31024 0.31495 0.31698 0.32071 0.32450 0.33557 0.34982 0.35580 0.36184 0.36497 0.37440 0.39037 0.39143 0.40730 0.40911 0.41245 0.42867 0.43173 0.44121 0.45034 0.45967 0.48423 0.49360 0.50605 0.52290 0.56455 0.56958 0.60113 0.60905 0.62584 0.66228 0.66637 0.69434 0.70622 0.71940 0.73622 0.74196 0.74830 0.76900 0.78639 0.81420 0.83921 0.84231 0.86492 0.87759 0.89096 0.90491 0.91207 0.92376 0.93402 0.95229 0.97568 0.98182 1.00050 1.00806 1.01782 1.02995 1.04838 1.06754 1.07486 1.08426 1.10216 1.11572 1.13489 1.14574 1.17467 1.19135 1.20459 1.21402 1.26199 1.32926 1.39196 1.42460 1.65244 1.72480 1.81555 1.84167 1.92444 1.94199 2.11330 2.14035 7.52987 22.20744 22.28414 22.34868 22.44055 22.49935 22.51805 22.54209 22.61373 22.64038 22.65676 22.72943 41.50462 41.54023 52.88720 52.90785 52.95106 52.95607 53.01767 53.02986 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 Br F F F F F F O O C C C C C C C C C C C H H H H H H H 0.062499 -0.156731 -0.154367 -0.118339 -0.146125 -0.118235 -0.156821 -0.406228 -0.265721 0.015448 -0.621496 0.385814 0.371656 0.198749 0.314051 -0.321111 -0.320333 -0.187302 -0.181442 -0.216039 0.276118 0.301734 0.390676 0.236124 0.290706 0.262480 0.264234 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 F F F F F F O O C C C C C C C C C C C 0.062499 -0.156731 -0.154367 -0.118339 -0.146125 -0.118235 -0.156821 -0.015552 -0.265721 0.015448 -0.043644 0.385814 0.371656 0.198749 0.314051 -0.084986 -0.029627 0.075178 0.082792 -0.216039 0.00000 -2.33205988e+00 -6.45699560e-01 -3.11117819e-01 2.45577579e+02 1.20782889e+01 1.22354344e+02 -1.88366805e+01 -1.91209237e+01 8.73589042e+01 0.0007 0.0009 0.0009 2.3329 3.1475 6.1845 10.6761 27.9205 30.1457 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5119 27.8056 30.1191 51.5981 68.6355 78.6048 102.5246 135.4717 163.5725 182.3811 212.2631 240.8651 242.9910 252.3113 282.3581 287.9881 295.8656 312.7949 341.7617 367.2845 401.7786 416.8554 453.7135 459.0792 467.6049 487.4567 510.3366 553.1816 560.9293 613.4866 616.2338 620.7228 666.4323 706.8061 730.5098 750.7894 775.6773 829.0892 853.8108 857.1908 924.8950 966.8188 984.5648 988.2910 994.2696 1000.8128 1006.4231 1048.8035 1058.8784 1061.5942 1087.7883 1105.5591 1119.8569 1154.8965 1170.7988 1195.9046 1245.5498 1273.0825 1299.2936 1337.5986 1371.5744 1402.8967 1428.8719 1439.0835 1474.5359 1544.4969 1577.9510 1594.4282 3006.6197 3083.6599 3106.7885 3156.0218 3161.5942 3178.4626 3181.8367 12.6863 8.2737 5.8335 14.5372 8.7802 13.5841 11.0368 14.0495 9.9168 12.3390 6.6374 8.1664 7.3965 7.6385 13.5586 6.0865 14.8454 8.3952 6.8167 6.4485 2.8318 12.1453 4.5578 10.8074 7.0623 15.1740 7.7574 8.7133 3.4137 9.1100 8.0497 7.2755 11.1684 4.6437 4.4240 1.1050 4.5031 1.3778 1.4682 4.7656 4.6296 1.3908 10.3207 5.1366 2.4549 1.7454 3.3110 9.1935 10.1225 2.7332 10.4223 5.4413 1.3982 4.0664 5.2971 1.1794 2.1301 1.6607 1.3087 1.9986 3.9959 4.0230 1.3753 1.2142 2.3169 4.8694 6.1776 6.1427 1.0664 1.0681 1.0931 1.0885 1.0889 1.0963 1.0977 0.0008 0.0038 0.0031 0.0228 0.0244 0.0495 0.0684 0.1519 0.1563 0.2418 0.1762 0.2791 0.2573 0.2865 0.6369 0.2974 0.7657 0.4839 0.4691 0.5125 0.2693 1.2434 0.5528 1.3420 0.9098 2.1243 1.1904 1.5710 0.6328 2.0201 1.8010 1.6516 2.9225 1.3668 1.3910 0.3670 1.5964 0.5580 0.6306 2.0631 2.3333 0.7660 5.8945 2.9559 1.4299 1.0300 1.9759 5.9583 6.6869 1.8149 7.2661 3.9185 1.0331 3.1956 4.2781 0.9939 1.9470 1.5859 1.3017 2.1068 4.4290 4.6650 1.6544 1.4815 2.9681 6.8438 9.0627 9.2007 5.6796 5.9841 6.2164 6.3879 6.4128 6.5252 6.5477 0.4801 0.2169 0.0315 0.4475 0.3810 0.5494 0.7590 1.6939 1.4289 9.0976 3.8288 0.3689 0.5101 0.2942 3.3522 1.5924 0.5606 0.4593 18.2767 16.8048 0.3021 3.6474 1.6416 8.8307 18.6900 2.6236 58.6296 2.3782 28.7738 35.4887 19.2006 4.5563 1.7759 3.6678 9.9628 92.9047 23.9099 26.8574 70.7367 27.1903 69.9642 0.8291 55.4537 111.7427 107.1457 33.3021 31.7518 10.0764 239.4154 98.5954 209.0019 4.9290 6.0093 128.3031 506.0652 3.6140 184.0676 64.6253 6.1293 62.8645 45.6070 51.1370 243.1120 160.3437 11.8257 101.2187 68.7489 143.2149 8.2553 708.2178 1.1859 7.0096 0.8659 4.3072 1.0529 35 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.06 0.06 0.12 -0.20 -0.14 -0.09 -0.26 -0.14 -0.05 -0.25 -0.02 0.13 0.24 0.14 -0.01 0.01 0.08 0.21 0.01 -0.01 -0.09 0.02 0.05 0.06 0.02 -0.08 -0.23 -0.01 0.00 -0.03 0.05 -0.05 -0.20 -0.18 -0.07 -0.01 0.06 0.05 0.02 0.03 -0.06 -0.18 0.04 -0.04 -0.12 0.05 0.00 0.00 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