Gaussian 09 GINC-KIMIK2065 CBGUSER 000012369 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 163.97889999999995 0 1 AuxInfo=1/0/N:8,6,4,2,3,5,7,1/rA:23BrCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14996.inp" -scrdir="/scratch/" chk=000012369.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000012369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 7 3 4 9 10 5 11 12 6 13 14 7 15 16 8 17 18 19 20 21 22 23 1.949 1.5304 1.5305 1.0966 1.0966 1.531 1.0971 1.0972 1.5286 1.0969 1.0968 1.5199 1.0976 1.0976 1.5202 1.0961 1.0962 1.0933 1.0932 1.0944 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 4 4 9 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 1 1 1 5 5 19 6 6 6 21 21 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 111.2201 109.5857 109.3976 109.645 109.7194 107.1845 113.3202 109.3405 109.1585 109.0296 108.997 106.7872 111.3188 109.6559 109.4996 109.4796 109.6573 107.1357 113.0371 109.1008 108.8105 109.7094 109.6234 106.3345 111.4913 109.8585 109.8598 109.0868 109.2178 107.2249 109.6549 106.5495 106.822 111.9574 111.9668 109.6185 110.2603 110.9933 111.0085 108.0853 108.0716 108.3156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 -179.4466 58.7097 -57.7763 -58.0511 -179.8948 63.6192 59.1908 -62.6529 -179.139 -178.4336 -57.1341 60.1489 60.2056 -178.495 -61.212 -57.2591 64.0403 -178.6767 178.5949 -59.0552 56.5637 -59.3878 62.962 178.5809 56.8343 179.1841 -65.197 -178.635 -57.5799 60.144 59.9628 -178.9822 -61.2583 -57.3094 63.7456 -178.5304 -177.7178 -59.6758 63.8953 60.273 178.315 -58.1139 -56.1436 61.8984 -174.5304 -179.9424 -60.2017 60.3242 58.5534 178.2941 -61.18 -58.3482 61.3925 -178.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 3003 NPrTT= 14226 LenC2= 2868 LenP2D= 9988. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 1.91D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00357 0.00364 0.00380 0.00485 0.00500 0.03480 0.03482 0.03556 0.03557 0.03736 0.04239 0.04821 0.04845 0.04850 0.04920 0.04995 0.05548 0.05599 0.05628 0.08083 0.08270 0.08419 0.08437 0.08448 0.12025 0.12163 0.12262 0.12266 0.12275 0.13337 0.15997 0.16000 0.16003 0.16083 0.17139 0.21383 0.21904 0.21916 0.22013 0.22095 0.24053 0.28607 0.29381 0.29561 0.29904 0.30247 0.32327 0.33708 0.33950 0.33989 0.34008 0.34032 0.34049 0.34063 0.34095 0.34111 0.34190 0.34278 0.34285 0.34397 0.34438 0.35216 RFO step: Lambda=-7.23557726D-08. 1 2 0.00051365 0.00000020 0.00000073 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.85459 2.92260 2.92014 2.09712 2.09713 2.93176 2.09700 2.09701 2.92147 2.09800 2.09802 2.88968 2.09087 2.09085 2.91776 2.09602 2.09605 2.08119 2.08116 2.08901 2.09088 2.09087 1.97407 1.90712 1.90722 1.90793 1.90806 1.85568 1.96002 1.90680 1.90666 1.91422 1.91422 1.85915 1.97511 1.90935 1.90942 1.90584 1.90582 1.85442 1.93893 1.91378 1.91374 1.91461 1.91450 1.86689 1.97094 1.90526 1.90526 1.91209 1.91227 1.85435 1.94592 1.82170 1.82169 1.96896 1.96901 1.92551 1.94613 1.93719 1.93719 1.88125 1.88127 1.87803 -3.14117 1.01410 -1.01336 -1.01160 -3.13951 1.11621 1.01220 -1.11570 3.14002 -3.14116 -1.01196 1.01281 1.01292 -3.14107 -1.11630 -1.01182 1.11738 -3.14104 3.14158 -1.02236 1.02249 -1.01793 1.10132 -3.13702 1.01808 3.13733 -1.10101 -3.13996 -1.00853 1.01156 1.01206 -3.13969 -1.11959 -1.00873 1.12270 -3.14039 -3.14122 -1.09793 1.09865 1.02320 3.06649 -1.02012 -1.02258 1.02070 -3.06590 -3.14003 -1.04230 1.04540 1.01556 3.11329 -1.08220 -1.01231 1.08542 -3.11007 0.00007 -0.00001 0.00003 0.00000 0.00000 0.00008 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00009 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00030 0.00000 -0.00001 -0.00003 -0.00003 0.00006 -0.00004 -0.00004 0.00000 -0.00003 -0.00003 -0.00005 -0.00004 -0.00003 0.00002 -0.00003 -0.00003 -0.00005 -0.00005 -0.00002 -0.00003 -0.00003 0.00005 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00008 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00009 -0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00006 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00015 -0.00014 -0.00016 -0.00016 -0.00015 -0.00017 -0.00015 -0.00014 -0.00016 0.00002 0.00007 0.00001 0.00005 0.00009 0.00003 0.00001 0.00006 0.00000 -0.00013 -0.00011 -0.00015 -0.00015 -0.00013 -0.00017 -0.00011 -0.00009 -0.00013 -0.00012 -0.00013 -0.00013 -0.00012 -0.00014 -0.00014 -0.00013 -0.00015 -0.00015 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00027 -0.00005 0.00008 0.00002 0.00002 0.00022 0.00005 0.00007 0.00007 0.00001 0.00001 -0.00029 0.00009 0.00011 -0.00003 0.00003 0.00003 0.00005 0.00006 0.00007 0.00005 0.00006 -0.00024 0.00009 0.00006 0.00002 0.00001 0.00008 -0.00016 0.00003 0.00009 0.00000 0.00004 0.00000 -0.00008 0.00001 -0.00003 -0.00002 0.00001 0.00013 0.00020 0.00000 0.00000 -0.00011 -0.00002 -0.00009 -0.00008 0.00006 0.00003 -0.00008 -0.00007 0.00015 -0.00017 0.00005 0.00007 0.00005 0.00002 -0.00003 -0.00011 0.00006 0.00003 -0.00002 -0.00003 0.00008 -0.00001 0.00008 0.00001 -0.00008 0.00001 -0.00006 0.00010 0.00019 0.00012 -0.00014 -0.00022 -0.00008 -0.00011 -0.00019 -0.00004 -0.00022 -0.00030 -0.00016 -0.00041 -0.00041 -0.00052 -0.00048 -0.00049 -0.00059 -0.00046 -0.00046 -0.00057 -0.00036 -0.00048 -0.00025 -0.00031 -0.00042 -0.00019 -0.00045 -0.00056 -0.00033 -0.00007 -0.00009 -0.00006 -0.00013 -0.00014 -0.00012 0.00005 0.00003 0.00005 -0.00036 -0.00043 -0.00027 -0.00033 -0.00039 -0.00024 -0.00042 -0.00049 -0.00033 0.00057 -0.00004 0.00007 -0.00001 -0.00001 0.00029 0.00001 0.00003 0.00007 -0.00002 -0.00002 -0.00034 0.00005 0.00007 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00002 0.00002 -0.00019 0.00007 0.00003 0.00002 0.00001 0.00008 -0.00007 0.00002 0.00008 -0.00004 0.00000 0.00001 -0.00003 0.00001 -0.00003 -0.00004 -0.00001 0.00011 0.00030 -0.00005 -0.00006 -0.00009 -0.00002 -0.00008 -0.00003 0.00004 0.00002 -0.00008 -0.00007 0.00012 -0.00017 0.00004 0.00009 0.00004 0.00000 -0.00002 -0.00006 0.00006 0.00004 -0.00004 -0.00006 0.00006 0.00000 0.00008 0.00000 -0.00006 0.00002 -0.00005 0.00009 0.00017 0.00010 -0.00030 -0.00036 -0.00024 -0.00027 -0.00034 -0.00021 -0.00038 -0.00044 -0.00032 -0.00039 -0.00035 -0.00051 -0.00044 -0.00040 -0.00056 -0.00044 -0.00040 -0.00057 -0.00049 -0.00058 -0.00040 -0.00045 -0.00055 -0.00037 -0.00056 -0.00065 -0.00047 -0.00019 -0.00022 -0.00020 -0.00025 -0.00028 -0.00026 -0.00008 -0.00011 -0.00009 -0.00038 -0.00044 -0.00030 -0.00036 -0.00042 -0.00027 -0.00042 -0.00048 -0.00034 3.85516 2.92255 2.92021 2.09710 2.09712 2.93205 2.09701 2.09704 2.92153 2.09798 2.09800 2.88934 2.09093 2.09093 2.91775 2.09602 2.09605 2.08119 2.08117 2.08905 2.09090 2.09090 1.97388 1.90719 1.90726 1.90795 1.90807 1.85576 1.95995 1.90682 1.90674 1.91418 1.91423 1.85916 1.97508 1.90936 1.90939 1.90580 1.90581 1.85453 1.93923 1.91373 1.91368 1.91452 1.91448 1.86681 1.97091 1.90531 1.90528 1.91201 1.91220 1.85448 1.94576 1.82174 1.82179 1.96900 1.96901 1.92549 1.94607 1.93725 1.93722 1.88121 1.88122 1.87809 -3.14118 1.01418 -1.01336 -1.01167 -3.13949 1.11616 1.01229 -1.11554 3.14011 -3.14145 -1.01232 1.01257 1.01265 -3.14141 -1.11652 -1.01219 1.11694 -3.14136 3.14119 -1.02271 1.02198 -1.01837 1.10092 -3.13758 1.01764 3.13693 -1.10157 -3.14045 -1.00911 1.01116 1.01161 -3.14023 -1.11996 -1.00929 1.12205 -3.14086 -3.14141 -1.09815 1.09845 1.02295 3.06621 -1.02038 -1.02266 1.02059 -3.06599 -3.14042 -1.04274 1.04510 1.01520 3.11287 -1.08247 -1.01274 1.08494 -3.11040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000017 0.001564 0.000514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.275323e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 7 3 4 9 10 5 11 12 6 13 14 7 15 16 8 17 18 19 20 21 22 23 2.0398 1.5466 1.5453 1.1097 1.1098 1.5514 1.1097 1.1097 1.546 1.1102 1.1102 1.5292 1.1064 1.1064 1.544 1.1092 1.1092 1.1013 1.1013 1.1055 1.1064 1.1064 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 3 4 4 9 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 1 1 1 5 5 19 6 6 6 21 21 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 113.106 109.27 109.2759 109.3166 109.3239 106.3227 112.3011 109.2515 109.2434 109.6769 109.677 106.5214 113.1654 109.3975 109.4016 109.1966 109.1953 106.2502 111.0925 109.6514 109.6491 109.6992 109.6927 106.9651 112.9263 109.1636 109.1636 109.5549 109.5649 106.2465 111.4932 104.3755 104.3754 112.8128 112.8159 110.3236 111.5051 110.9929 110.9926 107.7877 107.789 107.6033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 -179.976 58.1038 -58.0614 -57.9606 -179.8808 63.954 57.995 -63.9252 179.9096 -179.9749 -57.9809 58.0298 58.0358 -179.9702 -63.9595 -57.9728 64.0212 -179.9681 179.9991 -58.5767 58.5845 -58.3232 63.101 -179.7378 58.3316 179.7558 -63.083 -179.9067 -57.7846 57.9583 57.9869 -179.8909 -64.148 -57.7961 64.3261 -179.931 -179.9786 -62.907 62.9478 58.6251 175.6967 -58.4485 -58.5896 58.4821 -175.6632 -179.9106 -59.7196 59.8969 58.1871 178.3781 -62.0053 -58.0012 62.1898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.97889999999995 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8.826723 8.827262 0.000000 9.642579 4.282264 5.313567 2.841851 6.717344 2.198240 7.816345 1.106448 4.812992 4.472875 5.197121 5.492469 2.615470 3.161941 6.841826 7.068828 3.108340 2.548848 8.028246 7.826237 1.787056 0.000000 9.642212 4.282215 5.314478 2.843229 6.717274 2.198233 7.816939 1.106443 4.470455 4.813606 5.495775 5.196990 3.166507 2.615369 7.069471 6.839847 2.547476 3.108405 7.825705 8.030913 1.787066 1.785752 0.000000 9.8435526 0.2442553 0.2408878 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= 110 110 110 110 110 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3003 NPrTT= 14226 LenC2= 2862 LenP2D= 9937. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 2.07D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 110 110 110 110 110 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -288.476700133033 -288.546626720762 -0.069926587729 -288.722376255737 -0.175749534975 -288.722087020246 0.000289235491 -288.723756480871 -0.001669460625 -288.723788169863 -0.000031688992 -288.723790909904 -0.000002740040 -288.723791000288 -0.000000090384 -288.723791004509 -0.000000004221 -288.723791005139 -0.000000000630 -288.723791005160 -0.000000000021 -288.723791005165 -0.000000000005 -288.723791005 12 2.786631450292e+02 -1.358998170111e+03 4.438562199874e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20342110. IVT= 56891 IEndB= 56891 NGot= 402653184 MDV= 383273858 LenX= 383273858 LenY= 383261096 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.58240462e-01 -3.65216586e-01 -2.67131348e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024349207 0.011745995 0.000434345 0.003624827 -0.007770467 -0.000588164 0.004255012 -0.000808546 0.000088676 0.001606290 0.010439971 -0.000495885 -0.003630680 0.003527565 0.000318258 -0.000790917 -0.005225108 0.000616272 -0.016072637 -0.007302811 -0.000447945 -0.006394898 0.002155794 -0.000222140 0.000116893 0.005337314 0.005814608 -0.000268357 0.005377830 -0.005900143 -0.001568697 -0.005642651 -0.006010672 -0.001209811 -0.005620225 0.006102089 -0.000330587 -0.005377485 -0.005712111 -0.000562147 -0.005029143 0.006041939 0.001520282 0.003771379 -0.005046106 0.001498794 0.003816182 0.005034668 0.001779197 0.005845813 0.005319561 0.001598221 0.005263639 -0.005823676 0.000107232 -0.003563098 0.004430802 0.000636940 -0.003525506 -0.004426683 -0.007857180 0.002332337 -0.000046072 -0.001309860 -0.005152990 -0.005118140 -0.001097123 -0.004595789 0.005636515 0.024349207 0.005636386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -288.729249374111 -288.729268500520 -0.000019126409 -288.729268234098 0.000000266422 -288.729268675397 -0.000000441299 -288.729268681105 -0.000000005709 -288.729268682111 -0.000000001005 -288.729268682142 -0.000000000031 -288.729268682142 0.000000000000 -288.729268682 8 2.781974077159e+02 -1.348085130933e+03 4.386685996598e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20340768. IVT= 56891 IEndB= 56891 NGot= 402653184 MDV= 383273858 LenX= 383273858 LenY= 383261096 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= 6216 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 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 -9.950482 -9.907539 -9.902761 -9.895373 -9.891582 -9.891371 -9.881944 -0.755286 -0.728378 -0.699741 -0.657419 -0.603504 -0.551817 -0.527368 -0.515910 -0.441451 -0.416955 -0.390306 -0.383557 -0.383154 -0.361176 -0.343415 -0.341208 -0.318407 -0.308688 -0.304497 -0.289096 -0.286196 -0.278293 -0.274288 -0.235060 -0.235038 -0.050432 0.041593 0.044675 0.049910 0.082714 0.085585 0.104181 0.110878 0.119523 0.139216 0.139366 0.146373 0.162851 0.168096 0.173567 0.176297 0.176453 0.179997 0.189382 0.192059 0.196762 0.215308 0.235699 0.236459 0.241931 0.249441 0.276076 0.292179 0.298964 0.299189 0.302428 0.314050 0.320592 0.358049 0.361500 0.361922 0.390197 0.408731 0.432973 0.436010 0.445458 0.465045 0.466014 0.485569 0.495099 0.506681 0.515820 0.554598 0.680050 0.765719 0.842403 0.886484 0.943167 0.952478 0.980652 0.984578 0.999316 1.003128 1.056935 1.081521 1.087366 1.096379 1.113053 1.145197 1.152768 1.160682 1.186103 1.193101 1.240310 1.353576 1.492536 6.535452 22.468142 22.539401 22.582097 22.618632 22.647882 22.667017 22.676767 15.958687 15.957639 15.958265 15.958198 15.959174 15.958082 15.957721 1.024055 1.155706 1.182211 1.295387 1.381808 1.381451 1.252104 1.221852 0.830815 0.863529 1.047582 0.936585 1.069627 1.047606 1.016266 1.204167 1.089695 1.070713 1.185145 1.056743 1.173068 1.020415 1.377686 0.787183 0.719539 1.305712 0.332963 0.259395 0.538935 0.981640 0.971301 0.879050 0.848610 1.004046 1.085029 1.192099 0.772407 1.254172 1.149912 1.076830 1.029308 1.034551 1.123262 1.086061 1.098393 1.199432 1.366880 1.314003 1.667008 1.404565 1.393819 1.249720 1.086000 1.174419 1.052927 1.576855 1.242387 1.663466 1.429891 1.832402 1.311648 1.492291 2.050311 1.209360 2.228618 1.915457 2.187722 1.046735 2.396694 1.744917 2.310550 1.095715 2.084481 1.548779 2.254671 3.095472 3.125338 3.127176 3.121904 2.378974 3.138531 3.090005 3.100599 2.492312 2.572511 2.598728 2.670427 2.487456 2.546248 2.540779 2.543741 2.549587 2.838100 2.593067 2.677328 2.783174 3.090464 57.411067 57.410401 57.408443 57.399965 57.385438 57.376565 57.370794 2.781974077159D+02 PT384.600S 2017-04-22T10:29:48.000+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 Br C C C C C C C H H H H H H H H H H H H H H H -0.009475 -0.379268 -0.380577 -0.359282 -0.321733 -0.369623 -0.738918 -0.701250 0.200418 0.199464 0.200106 0.197836 0.195118 0.194838 0.229174 0.228872 0.202009 0.202707 0.283535 0.283423 0.218872 0.211796 0.211960 0.00000 -9.89137 -9.88194 -0.75529 -0.72838 -0.69974 -0.65742 -0.60350 -0.55182 -0.52737 -0.51591 -0.44145 -0.41696 -0.39031 -0.38356 -0.38315 -0.36118 -0.34341 -0.34121 -0.31841 -0.30869 -0.30450 -0.28910 -0.28620 -0.27829 -0.27429 -0.23506 -0.23504 -0.05043 0.04159 0.04468 0.04991 0.08271 0.08559 0.10418 0.11088 0.11952 0.13922 0.13937 0.14637 0.16285 0.16810 0.17357 0.17630 0.17645 0.18000 0.18938 0.19206 0.19676 0.21531 0.23570 0.23646 0.24193 0.24944 0.27608 0.29218 0.29896 0.29919 0.30243 0.31405 0.32059 0.35805 0.36150 0.36192 0.39020 0.40873 0.43297 0.43601 0.44546 0.46504 0.46601 0.48557 0.49510 0.50668 0.51582 0.55460 0.68005 0.76572 0.84240 0.88648 0.94317 0.95248 0.98065 0.98458 0.99932 1.00313 1.05693 1.08152 1.08737 1.09638 1.11305 1.14520 1.15277 1.16068 1.18610 1.19310 1.24031 1.35358 1.49254 6.53545 22.46814 22.53940 22.58210 22.61863 22.64788 22.66702 22.67677 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 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 -9.95048 -9.90754 -9.90276 -9.89537 -9.89158 -9.89137 -9.88194 -0.75529 -0.72838 -0.69974 -0.65742 -0.60350 -0.55182 -0.52737 -0.51591 -0.44145 -0.41696 -0.39031 -0.38356 -0.38315 -0.36118 -0.34341 -0.34121 -0.31841 -0.30869 -0.30450 -0.28910 -0.28620 -0.27829 -0.27429 -0.23506 -0.23504 -0.05043 0.04159 0.04468 0.04991 0.08271 0.08559 0.10418 0.11088 0.11952 0.13922 0.13937 0.14637 0.16285 0.16810 0.17357 0.17630 0.17645 0.18000 0.18938 0.19206 0.19676 0.21531 0.23570 0.23646 0.24193 0.24944 0.27608 0.29218 0.29896 0.29919 0.30243 0.31405 0.32059 0.35805 0.36150 0.36192 0.39020 0.40873 0.43297 0.43601 0.44546 0.46504 0.46601 0.48557 0.49510 0.50668 0.51582 0.55460 0.68005 0.76572 0.84240 0.88648 0.94317 0.95248 0.98065 0.98458 0.99932 1.00313 1.05693 1.08152 1.08737 1.09638 1.11305 1.14520 1.15277 1.16068 1.18610 1.19310 1.24031 1.35358 1.49254 6.53545 22.46814 22.53940 22.58210 22.61863 22.64788 22.66702 22.67677 0.00007 -0.00012 -0.00020 -0.00012 -0.00010 -0.00008 -0.00007 0.33901 0.26910 0.28603 0.23748 0.18099 -0.11946 -0.00362 0.02257 -0.00001 0.00004 -0.02633 0.00518 -0.08246 -0.05918 -0.00029 -0.03062 0.05529 0.00008 -0.01029 -0.00003 -0.00406 0.00002 -0.00872 0.00168 0.00003 -0.17615 0.01985 0.00000 0.02273 -0.04609 -0.01294 0.01072 0.05056 0.03384 0.02353 -0.00235 0.01085 -0.00029 -0.00001 0.00068 0.03594 -0.03687 0.00005 -0.00029 0.03220 0.03336 -0.00007 -0.00882 -0.00002 0.02913 -0.01615 0.00001 -0.00001 -0.01066 0.00109 -0.04229 -0.00005 0.01746 -0.07508 -0.00141 0.00150 -0.14385 0.10540 -0.00014 -0.03097 -0.03457 0.01365 -0.00001 -0.03252 0.03079 0.03057 -0.00002 -0.06115 0.03426 -0.08246 0.00688 0.03334 -0.03541 0.02217 -0.00008 0.00277 -0.00987 -0.00186 0.00000 0.00007 0.00000 0.00006 0.00093 -0.00005 0.00016 -0.03415 -0.02498 0.00008 0.05015 -0.05083 0.03659 -2.21207 0.02414 -0.01359 0.01314 0.00670 -0.00175 0.00461 -0.00283 0.00157 -0.00001 0.00063 0.00066 0.00038 0.00022 0.00028 0.19411 0.16874 0.18895 0.17088 0.14596 -0.10854 -0.00405 0.02272 -0.00001 0.00004 -0.02872 0.00646 -0.10296 -0.07674 -0.00036 -0.03713 0.07882 0.00015 -0.02354 -0.00010 -0.01468 0.00002 -0.01408 0.01717 0.00026 -0.45509 0.07701 0.00001 0.15918 -0.14031 -0.03436 0.00642 0.08899 0.16176 0.11863 -0.01190 -0.03173 0.08258 -0.00042 0.03301 0.05220 -0.05377 0.00041 0.00196 -0.03652 0.27896 0.00095 0.02817 -0.00026 -0.00019 -0.20358 0.00046 0.00005 0.01978 -0.00252 -0.08314 -0.00010 0.22301 -0.29875 -0.06500 0.00557 -0.88529 0.49653 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0.44658 0.05540 -0.19429 -0.53707 0.13967 -0.19381 0.22942 0.26567 0.43735 0.58177 -0.03408 0.63750 0.38679 0.26195 -0.32691 0.51387 -0.99012 -0.91411 -0.37237 -0.54616 -0.05137 0.35963 -0.46567 1.33707 -1.20247 0.86748 0.37283 -0.03079 0.65626 0.55085 0.14288 0.03308 0.46085 -0.21847 -0.20992 -0.07781 -0.05419 -0.04430 0.04914 0.07116 -0.09734 0.07698 0.02964 -0.00524 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21316 0.76818 1.05277 1.24215 1.35746 0.30025 0.46856 0.56507 0.02883 0.02496 0.03009 1.17431 0.81423 0.72456 0.61858 0.85541 0.87758 0.91838 0.04348 0.13839 0.19954 1.17431 0.81423 0.72448 0.62207 0.84908 0.88092 0.91946 0.04951 0.14235 0.19607 1.17432 0.81424 0.72508 0.61208 0.85728 0.87750 0.91506 0.04033 0.13848 0.19635 1.17430 0.81422 0.72671 0.60831 0.83932 0.88432 0.93701 0.01674 0.12270 0.18859 1.17431 0.81428 0.72461 0.60714 0.85214 0.87956 0.91755 0.04536 0.14271 0.19732 1.17449 0.81411 0.72939 0.81862 0.74155 0.86323 0.96665 0.10220 0.17157 0.31170 1.17426 0.81436 0.72494 0.68464 0.88108 0.90179 0.91639 0.16280 0.20238 0.23157 0.51324 0.29329 0.51324 0.29327 0.51311 0.29053 0.51311 0.29055 0.51335 0.29815 0.51334 0.29822 0.51167 0.26212 0.51167 0.26211 0.51404 0.28989 0.51403 0.28986 0.51143 0.21068 0.51143 0.21066 0.51126 0.27167 0.51087 0.27912 0.51087 0.27909 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 Br C C C C C C C H H H H H H H H H H H H H H H -0.051481 -0.364467 -0.372499 -0.350719 -0.312223 -0.354987 -0.693518 -0.694216 0.193465 0.193484 0.196363 0.196340 0.188499 0.188441 0.226210 0.226213 0.196074 0.196103 0.277893 0.277906 0.217075 0.210013 0.210031 0.00000 -1.09003641e+00 -3.83691759e-01 1.23554024e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7706 -0.9752 0.0314 2.9374 -79.7191 -61.3700 -60.8342 -3.6459 0.1815 0.0368 -12.4113 5.9378 6.4735 -3.6459 0.1815 0.0368 -209.9154 -10.0271 2.3163 -37.2174 -8.9306 1.3952 -41.7615 -4.6334 0.6750 -0.0371 -4830.5380 -209.9327 -117.9164 -66.7814 15.3559 -56.2179 1.6968 12.5285 0.8902 -752.8203 -756.8613 -47.6401 0.1438 4.0344 -20.0978 0 -288.7292687 3.277E-9 3.118E-5 -9.2275335,4.4146158,4.8129177,-2.7106172,0.1349072,0.0273828 C01 [X(C7H15Br1)] -1.0900364 -0.3836918 0.0123554 @ 0.000053669 0.000046342 0.000002973 0.000047284 0.000056943 0.000003616 -0.000105866 -0.000019204 0.000001733 -0.000000100 -0.000072738 0.000000584 0.000120296 -0.000095605 0.000001664 -0.000001746 0.000041685 0.000001466 -0.000075900 0.000051927 -0.000000963 0.000028605 -0.000013330 -0.000006325 -0.000004319 -0.000007929 0.000003225 -0.000001815 -0.000003640 0.000002768 0.000000731 0.000000345 -0.000011954 0.000003600 -0.000017262 0.000004179 -0.000004267 0.000016258 -0.000005519 0.000003124 0.000011929 -0.000002461 0.000010408 0.000015272 -0.000012883 0.000001970 0.000018999 0.000022010 -0.000010683 -0.000010611 0.000012398 -0.000003218 -0.000006307 -0.000003190 -0.000014262 -0.000018212 -0.000004216 -0.000018510 -0.000013638 -0.000004651 -0.000014654 0.000014684 0.000004084 -0.000008548 0.000007287 -0.000014530 -0.000005798 -0.000003194 0.000005992 163.97889999999995 AuxInfo=1/0/N:8,6,4,2,3,5,7,1/rA:23BrCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000012369 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H15Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 163.97889999999995 0 1 AuxInfo=1/0/N:8,6,4,2,3,5,7,1/rA:23BrCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11256.inp" -scrdir="/scratch/" chk=000012369-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 000012369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000134 0.000037 0.005885 0.002009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.117114e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 342.4898544314 111 247 111 32 32 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 23 23 23 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 0 163.97889999999995 AuxInfo=1/0/N:8,6,4,2,3,5,7,1/rA:23BrCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.532138 0.000000 4.384959 1.546572 0.000000 6.908598 1.545271 2.579822 0.000000 2.963874 2.572897 1.551420 3.959501 0.000000 8.109998 2.580204 3.963204 1.545973 5.153062 0.000000 2.039762 3.923575 2.540219 5.120039 1.529152 6.466691 0.000000 9.459153 3.958904 5.155417 2.575599 6.497382 1.544014 7.695635 0.000000 5.607517 1.109747 2.180885 2.180346 2.796427 2.809625 4.213108 4.248067 0.000000 5.608158 1.109752 2.180964 2.180444 2.796794 2.809248 4.213396 4.248836 1.776324 0.000000 4.687652 2.180598 1.109684 2.808705 2.190358 4.250733 2.772916 5.273349 3.095530 2.534376 0.000000 4.687427 2.180495 1.109688 2.808246 2.190363 4.250636 2.772987 5.272287 2.534362 3.095518 1.778529 0.000000 7.106753 2.181742 2.809907 1.110215 4.252881 2.179752 5.241106 2.802381 3.096798 2.537032 2.581659 3.133686 0.000000 7.106599 2.181802 2.810358 1.110224 4.252952 2.179743 5.241376 2.800863 2.536567 3.096915 3.134967 2.581643 1.776234 0.000000 3.106160 2.807247 2.187617 4.250390 1.106443 5.274977 2.168675 6.680187 3.127865 2.574331 2.543488 3.103554 4.446881 4.788792 0.000000 3.105721 2.807268 2.187580 4.250139 1.106433 5.275012 2.168585 6.679428 2.573963 3.128431 3.103519 2.543333 4.788500 4.446311 1.778435 0.000000 8.158549 2.805203 4.248272 2.178548 5.265060 1.109168 6.643573 2.181894 2.577582 3.128858 4.782382 4.440594 3.093572 2.534024 5.448745 5.151525 0.000000 8.160292 2.806571 4.248917 2.178560 5.266517 1.109183 6.644551 2.182035 3.131749 2.578649 4.440287 4.782876 2.532832 3.093582 5.152967 5.451071 1.774522 0.000000 2.547351 4.282742 2.847783 5.322361 2.203886 6.724599 1.101318 7.859987 4.463397 4.809858 3.182171 2.629064 5.509604 5.210513 3.106364 2.536595 6.838780 7.070032 0.000000 2.547339 4.283017 2.848147 5.322968 2.203911 6.724932 1.101301 7.861066 4.809820 4.463694 2.629416 3.182795 5.210889 5.510841 2.536527 3.106290 7.069369 6.839323 1.807840 0.000000 10.310080 4.777969 6.095306 3.538940 7.349574 2.203954 8.625768 1.105455 4.936314 4.936196 6.262323 6.262001 3.818140 3.817788 7.456115 7.455953 2.530147 2.529139 8.826723 8.827261 0.000000 9.642580 4.282264 5.313567 2.841852 6.717345 2.198240 7.816345 1.106447 4.812993 4.472875 5.197122 5.492470 2.615470 3.161942 6.841827 7.068828 3.108340 2.548848 8.028246 7.826236 1.787055 0.000000 9.642212 4.282214 5.314477 2.843229 6.717274 2.198232 7.816938 1.106443 4.470455 4.813605 5.495775 5.196990 3.166507 2.615369 7.069470 6.839846 2.547475 3.108405 7.825704 8.030912 1.787066 1.785751 0.000000 C7H15Br 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 0 163.97889999999995 AuxInfo=1/0/N:8,6,4,2,3,5,7,1/rA:23BrCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 9.8435528 0.2442552 0.2408878 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= 3003 NPrTT= 14226 LenC2= 2862 LenP2D= 9937. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 2.07D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 110 110 110 110 110 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -288.502967201620 -288.562122057680 -0.059154856059 -288.727115030208 -0.164992972528 -288.726716822535 0.000398207673 -288.729222023018 -0.002505200483 -288.729264223728 -0.000042200710 -288.729267929232 -0.000003705504 -288.729268137472 -0.000000208241 -288.729268142031 -0.000000004559 -288.729268143186 -0.000000001155 -288.729268143222 -0.000000000036 -288.729268143220 0.000000000002 -288.729268143 12 2.781973731742e+02 -1.348085066108e+03 4.386685703588e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=20340956. IVT= 57079 IEndB= 57079 NGot= 402653184 MDV= 383273670 LenX= 383273670 LenY= 383260908 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652839 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20337716. 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.51D-15 1.39D-09 XBig12= 1.20D+02 5.37D+00. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.51D-15 1.39D-09 XBig12= 1.33D+01 1.05D+00. 69 vectors produced by pass 2 Test12= 3.51D-15 1.39D-09 XBig12= 3.58D-02 2.37D-02. 67 vectors produced by pass 3 Test12= 3.51D-15 1.39D-09 XBig12= 5.48D-06 4.55D-04. 23 vectors produced by pass 4 Test12= 3.51D-15 1.39D-09 XBig12= 4.12D-10 3.91D-06. 2 vectors produced by pass 5 Test12= 3.51D-15 1.39D-09 XBig12= 1.26D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 302 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.018 -8.511 76.339 -0.008 0.003 67.580 171.236 -20.893 124.816 -0.024 0.014 113.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT492.800S 2017-04-22T10:31:57.000+02:00 -9.95048 -9.90754 -9.90276 -9.89537 -9.89158 -9.89137 -9.88194 -0.75529 -0.72838 -0.69974 -0.65742 -0.60350 -0.55182 -0.52737 -0.51591 -0.44145 -0.41696 -0.39031 -0.38356 -0.38315 -0.36118 -0.34341 -0.34121 -0.31841 -0.30869 -0.30450 -0.28910 -0.28619 -0.27829 -0.27429 -0.23506 -0.23504 -0.05043 0.04158 0.04468 0.04991 0.08271 0.08558 0.10418 0.11088 0.11952 0.13922 0.13937 0.14637 0.16285 0.16810 0.17357 0.17630 0.17645 0.18000 0.18938 0.19206 0.19676 0.21531 0.23570 0.23646 0.24193 0.24944 0.27607 0.29217 0.29896 0.29918 0.30243 0.31404 0.32059 0.35805 0.36150 0.36192 0.39020 0.40873 0.43297 0.43601 0.44546 0.46504 0.46601 0.48556 0.49509 0.50668 0.51582 0.55459 0.68005 0.76571 0.84240 0.88648 0.94317 0.95247 0.98065 0.98458 0.99931 1.00313 1.05693 1.08152 1.08736 1.09638 1.11305 1.14520 1.15277 1.16068 1.18610 1.19310 1.24031 1.35358 1.49254 6.53547 22.46814 22.53940 22.58210 22.61863 22.64788 22.66702 22.67677 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 Br C C C C C C C H H H H H H H H H H H H H H H -0.051472 -0.364461 -0.372479 -0.350715 -0.312226 -0.354996 -0.693521 -0.694214 0.193458 0.193480 0.196356 0.196336 0.188493 0.188439 0.226208 0.226208 0.196078 0.196107 0.277893 0.277906 0.217078 0.210013 0.210032 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br C C C C C C C -0.051472 0.022477 0.020212 0.026217 0.140191 0.037189 -0.137723 -0.057092 0.00000 -1.10373921e+00 3.42416065e-01 4.43784153e-04 1.34017606e+02 -8.51079511e+00 7.63393939e+01 -8.08886852e-03 3.37187913e-03 6.75798957e+01 -0.0006 -0.0005 -0.0003 6.1340 9.1449 24.8076 37.8266 62.0956 68.5293 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7085 62.0857 68.5184 98.5318 128.9470 148.6944 149.3302 207.5887 227.4473 305.3967 398.4614 456.4230 617.0164 724.0630 735.8807 757.9012 814.1003 888.9101 897.1001 983.9160 996.6925 1013.6119 1052.2602 1052.6972 1069.6430 1081.7225 1116.7563 1186.3319 1209.2291 1227.0286 1246.2458 1267.5760 1282.6715 1291.7958 1293.5213 1296.5591 1328.8114 1348.7654 1355.9606 1388.8518 1451.0690 1463.2160 1464.7549 1469.2977 1475.8637 1476.4698 1483.6265 1488.8158 2953.6365 2957.4900 2964.0929 2970.6269 2972.2342 2990.0399 2997.3996 3001.8414 3019.2585 3037.5976 3048.2223 3060.0552 3068.7557 3072.1810 3133.2556 3.3562 4.2524 1.7262 2.5256 1.8021 2.1411 4.7221 4.4053 1.1224 3.1717 3.7706 2.8911 4.9496 1.0644 1.0812 1.1246 1.1984 1.8965 1.2207 1.1712 4.6794 3.5343 1.0604 3.2927 2.4346 2.3962 2.4717 1.7728 1.2065 1.4187 1.2511 1.2400 1.0446 1.2963 1.1230 1.0892 1.3841 1.5080 1.6420 1.2164 1.1036 1.0749 1.0700 1.0732 1.0759 1.0425 1.0853 1.0920 1.0590 1.0588 1.0590 1.0585 1.0368 1.0976 1.0594 1.1006 1.1035 1.1046 1.0563 1.1042 1.1008 1.0993 1.1112 0.0028 0.0097 0.0048 0.0144 0.0177 0.0279 0.0620 0.1118 0.0342 0.1743 0.3527 0.3548 1.1102 0.3288 0.3450 0.3806 0.4680 0.8829 0.5788 0.6680 2.7388 2.1394 0.6918 2.1499 1.6412 1.6520 1.8162 1.4700 1.0394 1.2585 1.1448 1.1738 1.0125 1.2745 1.1070 1.0788 1.4399 1.6163 1.7788 1.3824 1.3691 1.3559 1.3525 1.3651 1.3808 1.3389 1.4075 1.4261 5.4431 5.4567 5.4819 5.5035 5.3964 5.7817 5.6081 5.8433 5.9270 6.0051 5.7828 6.0922 6.1078 6.1131 6.4273 0.6207 0.5776 0.3310 0.2323 0.0347 0.0707 1.4255 0.8542 0.0004 2.2123 5.1335 0.4786 38.1857 13.2043 1.6682 7.3202 0.0003 4.4610 2.3853 0.0271 4.4557 0.2803 1.6954 7.8603 4.0274 2.1131 13.5879 0.0029 5.8910 0.5707 33.0072 0.8525 0.0486 18.2139 0.3556 0.3659 7.6251 0.3182 2.9941 10.2912 2.7451 0.0739 0.4282 1.6330 1.6421 12.6914 2.6364 26.7488 2.5658 0.3678 9.2054 128.4249 34.7900 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