Gaussian 09 GINC-KIMIK2067 CBGUSER 000264185 EM64L-G09RevD.01 27-Feb-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 268.10809999999987 0 1 AuxInfo=1/0/N:12,10,11,14,6,7,15,9,8,4,3,13,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:26BrSC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s2;s3;s3;s5;s5;s6;s7;s10s11;s1s8;s9;s13s14;s4;s4;s6;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18895.inp" -scrdir="/scratch/" chk=000264185.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 000264185 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 79 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 13 4 5 4 6 7 16 17 8 9 10 18 11 19 13 20 14 21 12 22 12 23 24 15 15 25 26 1.9141 1.8234 1.7563 1.4944 1.4043 1.4043 1.107 1.107 1.4032 1.3952 1.3971 1.089 1.3971 1.089 1.3937 1.0929 1.4007 1.0877 1.3986 1.0891 1.3986 1.0891 1.0883 1.3983 1.3975 1.0902 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 2 2 2 3 3 16 2 2 8 3 3 10 3 3 11 5 5 13 5 5 14 6 6 12 7 7 12 10 10 11 1 1 8 9 9 15 13 13 14 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 7 7 3 16 17 16 17 17 8 9 9 10 18 18 11 19 19 13 20 20 14 21 21 12 22 22 12 23 23 11 24 24 8 15 15 15 25 25 14 26 26 106.1287 120.1576 120.1583 119.6841 103.617 110.8399 110.8417 112.251 112.248 107.1054 114.515 124.3727 121.1123 119.9969 120.1602 119.8415 119.9969 120.1604 119.8412 118.2088 120.9843 120.8069 119.3838 121.5407 119.0755 120.2332 119.8019 119.9648 120.2332 119.8017 119.965 119.8549 120.0723 120.0726 119.0571 118.9958 121.9471 120.6292 119.706 119.6648 118.7188 120.926 120.3551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 6 6 6 7 7 7 4 4 7 7 4 4 6 6 2 2 9 9 2 2 8 8 3 3 18 18 3 3 19 19 5 5 20 20 5 5 21 21 6 6 22 22 7 7 23 23 1 1 8 8 9 9 25 25 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 4 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 3 16 17 8 9 2 16 17 2 16 17 10 18 10 18 11 19 11 19 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 1 15 1 15 15 25 15 25 11 24 11 24 10 24 10 24 14 26 14 26 13 26 13 26 179.9786 59.3745 -59.4201 -179.9401 0.0659 89.9512 -150.4051 -29.6932 -90.0366 29.6072 150.319 179.7377 -0.7021 -0.2745 179.2857 -179.7372 0.7029 0.275 -179.285 -179.995 0.0056 -0.0008 179.9999 179.9951 -0.0027 0.0015 -179.9964 0.065 179.9243 -179.4967 0.3627 -0.066 -179.9251 179.4954 -0.3637 -179.9995 -0.0006 -0.0002 179.9987 -0.0008 179.9994 179.9971 -0.0027 0.145 179.9916 -179.7141 0.1325 -0.1445 -179.9911 179.7144 -0.1322 -179.9999 0.0 0.0012 -179.9989 -0.0005 179.9996 179.9993 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6670 NPrTT= 32972 LenC2= 5969 LenP2D= 19476. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 8.75D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00547 0.00838 0.01523 0.01559 0.01907 0.02049 0.02075 0.02085 0.02088 0.02098 0.02103 0.02105 0.02108 0.02114 0.02115 0.02117 0.02117 0.02119 0.02137 0.02147 0.02294 0.05630 0.06423 0.10470 0.13823 0.15539 0.15982 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16011 0.16508 0.17805 0.21167 0.22001 0.22008 0.22024 0.23253 0.23502 0.23911 0.24999 0.25038 0.25297 0.27042 0.31671 0.32760 0.32929 0.33896 0.34602 0.34794 0.34836 0.34919 0.34934 0.34937 0.34946 0.35017 0.36057 0.41482 0.41636 0.41863 0.42076 0.45148 0.45417 0.45686 0.45806 0.45920 0.46153 0.46311 0.51015 RFO step: Lambda=-1.89771409D-06. 1 2 3 0.00250446 0.00000259 0.00000000 0.00000124 0.00000032 0.00000032 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 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 3.71859 3.61186 3.46842 2.85488 2.68090 2.68068 2.08366 2.08355 2.68533 2.67665 2.66880 2.07229 2.66907 2.07233 2.65650 2.06763 2.66972 2.06593 2.67256 2.07028 2.67267 2.07029 2.07042 2.66620 2.66984 2.06997 2.06518 1.78521 2.10269 2.10439 2.07610 1.90310 1.87126 1.87096 1.94887 1.94746 1.91885 2.02067 2.17144 2.09108 2.10441 2.08561 2.09316 2.10421 2.08556 2.09341 2.07596 2.10444 2.10278 2.09035 2.11589 2.07695 2.09596 2.09204 2.09519 2.09606 2.09188 2.09524 2.08961 2.09687 2.09671 2.07085 2.07673 2.13560 2.11630 2.08523 2.08166 2.05708 2.11190 2.11420 -3.13194 1.03858 -1.02114 -3.14047 0.00100 1.56286 -2.65575 -0.50048 -1.57530 0.48928 2.64455 3.13927 -0.00507 -0.00570 3.13314 -3.13917 0.00456 0.00580 -3.13365 3.14136 -0.00015 -0.00012 3.14156 3.14146 -0.00047 -0.00026 3.14099 0.00228 -3.13876 -3.13655 0.00559 -0.00248 3.13845 3.13696 -0.00529 -3.14090 0.00042 0.00061 -3.14126 0.00035 -3.14135 -3.14091 0.00057 0.00113 -3.14057 -3.14101 0.00048 -0.00103 3.14067 3.14122 -0.00027 3.14099 -0.00048 -0.00033 3.14138 -0.00006 3.14141 -3.14154 -0.00007 0.00003 0.00043 -0.00041 -0.00007 0.00014 0.00014 0.00002 0.00001 0.00018 -0.00001 0.00010 0.00002 0.00013 0.00003 0.00022 0.00000 0.00023 0.00012 0.00012 0.00004 0.00015 0.00004 0.00003 0.00020 0.00008 0.00002 0.00005 -0.00035 -0.00001 0.00005 -0.00004 -0.00013 -0.00002 -0.00003 0.00014 0.00012 -0.00010 0.00017 -0.00025 0.00008 0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00008 0.00004 -0.00012 -0.00005 0.00004 0.00001 0.00011 -0.00003 -0.00008 0.00001 -0.00007 0.00007 -0.00001 -0.00001 -0.00002 -0.00004 0.00003 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00004 -0.00005 -0.00012 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00005 0.00002 0.00003 -0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00027 0.00026 0.00029 0.00006 0.00006 -0.00001 0.00002 -0.00005 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00004 0.00246 -0.00112 -0.00056 0.00027 0.00027 -0.00003 -0.00005 0.00029 -0.00015 0.00012 0.00002 0.00020 0.00004 0.00043 -0.00003 0.00042 0.00023 0.00016 0.00007 0.00022 0.00007 0.00005 0.00031 0.00011 0.00003 0.00008 -0.00117 0.00001 0.00022 -0.00022 -0.00061 -0.00095 -0.00110 0.00143 0.00125 -0.00022 0.00048 -0.00090 0.00042 0.00015 -0.00007 -0.00007 0.00009 -0.00010 0.00000 -0.00013 0.00012 0.00001 -0.00016 -0.00015 0.00031 0.00003 0.00003 -0.00006 0.00004 0.00000 -0.00004 -0.00009 0.00004 0.00005 0.00026 0.00013 -0.00039 -0.00021 0.00019 0.00003 0.00047 -0.00009 -0.00039 0.00106 0.00025 0.00156 -0.00142 -0.00135 -0.00142 -0.00212 -0.00043 -0.00130 -0.00200 -0.00031 0.00017 0.00006 0.00006 -0.00006 -0.00020 -0.00015 -0.00008 -0.00004 0.00018 0.00008 0.00010 0.00001 -0.00028 -0.00029 -0.00020 -0.00021 -0.00007 -0.00005 0.00005 0.00007 0.00011 -0.00003 0.00006 -0.00007 0.00000 0.00006 0.00010 0.00015 0.00015 0.00011 0.00015 0.00011 0.00009 0.00012 0.00007 0.00010 -0.00011 -0.00015 0.00002 -0.00001 -0.00006 0.00001 -0.00011 -0.00004 0.00001 -0.00006 0.00004 -0.00002 0.00000 0.00241 -0.00124 -0.00056 0.00027 0.00026 -0.00002 -0.00004 0.00029 -0.00018 0.00012 0.00001 0.00019 0.00004 0.00044 -0.00004 0.00042 0.00023 0.00015 0.00006 0.00021 0.00006 0.00004 0.00031 0.00011 0.00003 0.00008 -0.00110 0.00001 0.00021 -0.00022 -0.00068 -0.00089 -0.00105 0.00144 0.00127 -0.00030 0.00048 -0.00092 0.00044 0.00015 -0.00007 -0.00008 0.00009 -0.00009 0.00000 -0.00013 0.00012 0.00001 -0.00017 -0.00015 0.00032 0.00004 0.00003 -0.00007 0.00004 0.00000 -0.00004 -0.00009 0.00004 0.00006 0.00028 0.00014 -0.00042 -0.00022 0.00019 0.00003 0.00050 -0.00009 -0.00041 0.00133 0.00051 0.00186 -0.00137 -0.00128 -0.00143 -0.00210 -0.00048 -0.00130 -0.00197 -0.00035 0.00018 0.00006 0.00006 -0.00007 -0.00020 -0.00015 -0.00008 -0.00003 0.00018 0.00008 0.00010 0.00000 -0.00028 -0.00028 -0.00020 -0.00019 -0.00006 -0.00005 0.00006 0.00008 0.00011 -0.00003 0.00005 -0.00008 0.00001 0.00006 0.00010 0.00015 0.00015 0.00011 0.00014 0.00011 0.00009 0.00012 0.00008 0.00011 -0.00011 -0.00015 0.00002 -0.00001 -0.00006 0.00001 -0.00011 -0.00004 0.00000 -0.00006 0.00004 -0.00002 3.71859 3.61427 3.46718 2.85432 2.68117 2.68095 2.08364 2.08351 2.68562 2.67647 2.66892 2.07230 2.66926 2.07237 2.65694 2.06759 2.67014 2.06616 2.67271 2.07035 2.67288 2.07035 2.07046 2.66651 2.66994 2.07000 2.06526 1.78411 2.10270 2.10460 2.07588 1.90242 1.87037 1.86991 1.95031 1.94873 1.91855 2.02115 2.17052 2.09152 2.10455 2.08554 2.09309 2.10430 2.08547 2.09341 2.07583 2.10456 2.10279 2.09018 2.11573 2.07727 2.09600 2.09207 2.09512 2.09611 2.09188 2.09520 2.08951 2.09691 2.09677 2.07113 2.07687 2.13518 2.11607 2.08542 2.08169 2.05759 2.11181 2.11379 -3.13061 1.03909 -1.01929 3.14135 -0.00028 1.56143 -2.65785 -0.50096 -1.57660 0.48731 2.64420 3.13945 -0.00502 -0.00565 3.13307 -3.13938 0.00441 0.00572 -3.13367 3.14153 -0.00006 -0.00002 3.14157 3.14118 -0.00075 -0.00046 3.14080 0.00222 -3.13881 -3.13649 0.00567 -0.00237 3.13843 3.13701 -0.00537 -3.14089 0.00048 0.00070 -3.14111 0.00050 -3.14124 -3.14076 0.00068 0.00122 -3.14044 -3.14094 0.00058 -0.00114 3.14052 3.14124 -0.00028 3.14093 -0.00048 -0.00044 3.14134 -0.00006 3.14135 -3.14150 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000426 0.000089 0.007882 0.002505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.960458e-06 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 13 4 5 4 6 7 16 17 8 9 10 18 11 19 13 20 14 21 12 22 12 23 24 15 15 25 26 1.9678 1.9113 1.8354 1.5107 1.4187 1.4186 1.1026 1.1026 1.421 1.4164 1.4123 1.0966 1.4124 1.0966 1.4058 1.0941 1.4128 1.0932 1.4143 1.0955 1.4143 1.0955 1.0956 1.4109 1.4128 1.0954 1.0928 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 4 4 4 6 2 2 2 3 3 16 2 2 8 3 3 10 3 3 11 5 5 13 5 5 14 6 6 12 7 7 12 10 10 11 1 1 8 9 9 15 13 13 14 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 7 7 3 16 17 16 17 17 8 9 9 10 18 18 11 19 19 13 20 20 14 21 21 12 22 22 12 23 23 11 24 24 8 15 15 15 25 25 14 26 26 102.2847 120.4752 120.5726 118.9519 109.0398 107.2154 107.198 111.662 111.5813 109.9421 115.7757 124.4144 119.8099 120.5736 119.4967 119.9295 120.5624 119.4941 119.9434 118.9438 120.5758 120.4804 119.7682 121.2313 119.0005 120.0898 119.8648 120.0454 120.0957 119.8559 120.0484 119.7257 120.1417 120.1326 118.6511 118.988 122.3609 121.2549 119.4748 119.2703 117.8622 121.0029 121.1349 -DE/DX = -0.0004|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 5 5 4 4 6 6 6 7 7 7 4 4 7 7 4 4 6 6 2 2 9 9 2 2 8 8 3 3 18 18 3 3 19 19 5 5 20 20 5 5 21 21 6 6 22 22 7 7 23 23 1 1 8 8 9 9 25 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 4 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 3 16 17 8 9 2 16 17 2 16 17 10 18 10 18 11 19 11 19 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 1 15 1 15 15 25 15 25 11 24 11 24 10 24 10 24 14 26 14 26 13 26 13 -179.4468 59.5064 -58.5072 180.0645 0.0575 89.5453 -152.1634 -28.6756 -90.2578 28.0335 151.5213 179.8669 -0.2907 -0.3268 179.5156 -179.8615 0.2614 0.3324 -179.5447 179.9865 -0.0083 -0.0069 179.9983 179.9924 -0.0271 -0.0148 179.9657 0.1307 -179.8379 -179.711 0.3205 -0.1421 179.8202 179.7345 -0.3033 -179.96 0.0243 0.0348 -179.9809 0.0203 -179.9862 -179.9606 0.0329 0.0646 -179.9413 -179.9669 0.0272 -0.0589 179.947 179.9789 -0.0152 179.9653 -0.0276 -0.019 179.9881 -0.0036 179.9893 -179.9971 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.10809999999987 AuxInfo=1/0/N:12,10,11,14,6,7,15,9,8,4,3,13,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:26BrSC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s2;s3;s3;s5;s5;s6;s7;s10s11;s1s8;s9;s13s14;s4;s4;s6;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.502801 0.000000 8.108977 2.615581 0.000000 7.004354 1.823437 1.494412 0.000000 4.169643 1.756288 4.116951 2.861598 0.000000 8.755775 3.394707 1.404313 2.512762 4.910108 0.000000 8.755594 3.395657 1.404309 2.512768 4.910486 2.428458 0.000000 2.863103 2.664298 5.253274 4.155131 1.403160 5.958127 5.958260 0.000000 4.697148 2.792478 4.574842 3.108987 1.395193 5.410240 5.410626 2.436915 0.000000 9.916100 4.564294 2.426090 3.795198 6.190439 1.397135 2.798278 7.155069 6.768352 0.000000 9.915948 4.565005 2.426090 3.795205 6.190743 2.798279 1.397138 7.155185 6.768663 2.420619 0.000000 10.450875 5.051830 2.803446 4.297852 6.743018 2.423992 2.423991 7.686923 7.356743 1.398570 1.398567 0.000000 1.914094 3.971753 6.491366 5.259751 2.399988 7.210827 7.210816 1.393683 2.783058 8.459604 8.459600 9.022253 0.000000 4.170640 4.071717 5.975035 4.504122 2.413745 6.782544 6.782715 2.807548 1.400678 8.150163 8.150309 8.756900 2.405406 0.000000 2.865949 4.549888 6.818404 5.425502 2.797258 7.587345 7.587352 2.441271 2.430919 8.918414 8.918426 9.517122 1.398267 1.397477 0.000000 7.166250 2.446750 2.170615 1.106997 3.075110 3.398125 2.687108 4.405445 3.016941 4.560211 4.059901 4.826003 5.366385 4.329364 5.360238 0.000000 7.167409 2.446775 2.170578 1.106997 3.075527 2.687387 3.397828 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180 181 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 -88.09369 -9.96107 -9.94435 -9.93933 -9.92499 -9.91937 -9.91904 -9.91507 -9.91450 -9.91027 -9.91025 -9.90943 -9.90930 -9.90883 -7.69793 -5.72142 -5.71506 -5.70699 -0.81789 -0.79883 -0.77169 -0.74624 -0.71196 -0.68618 -0.68082 -0.66046 -0.61076 -0.56251 -0.55724 -0.54295 -0.52457 -0.47953 -0.47053 -0.43492 -0.43104 -0.42538 -0.41201 -0.39945 -0.38930 -0.38476 -0.37221 -0.37214 -0.35603 -0.34460 -0.32946 -0.32073 -0.31036 -0.30782 -0.29212 -0.29039 -0.26223 -0.25467 -0.23574 -0.22966 -0.22236 -0.19088 -0.05062 -0.04956 -0.04606 -0.03716 -0.03243 0.01228 0.04545 0.05203 0.05609 0.06707 0.08123 0.09456 0.09506 0.11679 0.12214 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0.37757 -0.43915 0.60892 0.00017 -0.00097 -0.29560 0.25369 0.00008 0.73070 0.00289 0.95700 0.25860 -1.79636 2.18211 -0.01020 1.94028 0.19523 -0.00028 0.62113 0.00336 -0.77888 1.15289 -0.00285 0.54777 -0.16756 -1.12100 -0.27524 -0.01184 0.00064 0.04537 -0.77564 0.29123 -0.01342 0.90492 0.01994 -1.24790 -0.00570 -1.02542 -1.19969 0.00439 0.34786 -0.00287 2.84191 -0.97187 0.72194 2.44065 0.02242 0.51682 -2.40058 -0.34932 -0.00003 0.02574 -0.04009 -0.38694 -0.74259 -0.07938 -0.00072 0.06645 -0.08471 -0.00012 0.13974 -0.00301 0.01669 -0.00488 0.00000 -0.00293 0.05858 0.02875 0.00231 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 24 H 1S 2S 25 H 1S 2S 26 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21286 0.78969 1.17279 1.25404 1.24595 0.36497 0.44768 0.44229 0.01781 0.01873 0.01805 0.74104 1.22734 0.97783 1.00732 1.07847 0.85416 1.78986 1.80335 1.80377 0.21181 0.20998 0.20991 0.59667 0.76578 0.77093 0.27694 0.69676 0.70731 1.17435 0.81393 0.75250 0.38276 0.87602 0.86208 0.86538 -0.14369 -0.02400 -0.02704 1.17423 0.81411 0.71498 0.85846 0.87039 0.91170 0.91172 0.11494 0.24958 0.25625 1.17435 0.81396 0.75114 0.61280 0.87842 0.87569 0.86979 -0.01394 0.10604 0.12206 1.17437 0.81403 0.75431 0.53164 0.90906 0.86071 0.85506 0.06925 0.23601 0.16964 1.17437 0.81403 0.75432 0.53166 0.91126 0.85150 0.86207 0.08314 0.16218 0.22978 1.17431 0.81404 0.75057 0.51762 0.89741 0.87685 0.86873 -0.06656 0.19604 0.18940 1.17430 0.81410 0.74844 0.51394 0.93252 0.85944 0.85545 -0.03065 0.13523 0.15758 1.17439 0.81412 0.75666 0.50523 0.90752 0.85106 0.86224 0.04833 0.12177 0.18276 1.17439 0.81412 0.75665 0.50523 0.90575 0.85998 0.85509 0.03335 0.19003 0.12947 1.17439 0.81414 0.75634 0.52074 0.92414 0.84686 0.84830 0.15737 0.10321 0.09360 1.17449 0.81398 0.75096 0.64034 0.87224 0.84551 0.83607 -0.01416 0.12668 0.13686 1.17439 0.81409 0.75665 0.51920 0.92073 0.85277 0.84314 -0.02542 0.19250 0.19098 1.17434 0.81412 0.75380 0.50031 0.95111 0.84535 0.84021 0.17110 0.07024 0.08120 0.50842 0.21404 0.50843 0.21412 0.51882 0.23790 0.51882 0.23793 0.51139 0.22197 0.52060 0.22610 0.51896 0.24865 0.51896 0.24867 0.51905 0.24597 0.51752 0.24631 0.51410 0.23212 -2.1964 -1.7962 1.8416 3.3826 -102.1529 -102.0528 -103.0132 -6.5387 6.3376 -0.0351 0.2534 0.3535 -0.6069 -6.5387 6.3376 -0.0351 -212.1984 -45.0212 68.5661 -51.3537 -20.6942 28.3355 -55.2242 -14.8459 25.9870 -26.0778 -7621.2407 -624.5308 -677.1916 -376.7014 573.1127 -164.7093 121.8101 380.8505 124.9664 -1407.6050 -1438.8757 -192.2015 57.9579 124.3990 -50.3853 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 0 268.10809999999987 AuxInfo=1/0/N:12,10,11,14,6,7,15,9,8,4,3,13,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:26BrSC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s2;s3;s3;s5;s5;s6;s7;s10s11;s1s8;s9;s13s14;s4;s4;s6;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.651863 0.000000 8.397591 2.796318 0.000000 7.150304 1.911314 1.510737 0.000000 4.248094 1.835408 4.264719 2.917988 0.000000 9.093397 3.587223 1.418672 2.543406 5.081452 0.000000 9.111097 3.596021 1.418556 2.544539 5.096056 2.444034 0.000000 2.915659 2.767003 5.483284 4.252572 1.421016 6.226701 6.242479 0.000000 4.773250 2.883323 4.626637 3.121873 1.416422 5.475613 5.490890 2.454938 0.000000 10.344519 4.789495 2.458724 3.843009 6.406161 1.412269 2.823826 7.493640 6.859301 0.000000 10.360233 4.796177 2.458608 3.843785 6.417860 2.823600 1.412410 7.506885 6.871597 2.446223 0.000000 10.927709 5.295940 2.842918 4.353654 6.984054 2.448949 2.449197 8.062712 7.464979 1.414255 1.414318 0.000000 1.967793 4.088810 6.693224 5.345860 2.434943 7.449438 7.466991 1.405761 2.805475 8.765790 8.780848 9.365710 0.000000 4.239362 4.179158 6.032894 4.524445 2.447273 6.853675 6.870845 2.824273 1.412754 8.247888 8.262268 8.873696 2.418639 0.000000 2.924687 4.681511 6.958980 5.491317 2.849115 7.752104 7.770379 2.467789 2.462341 9.129685 9.145333 9.756979 1.410890 1.412817 0.000000 7.213374 2.473129 2.174369 1.102624 3.052186 3.422876 2.701495 4.407999 2.968760 4.600782 4.092118 4.869918 5.359085 4.285092 5.344438 0.000000 7.205749 2.472845 2.173324 1.102569 3.042631 2.700711 3.420864 4.400685 2.952831 4.090475 4.598325 4.867603 5.349181 4.269029 5.330966 1.805749 0.000000 8.796627 3.635328 2.178803 2.746890 4.913323 1.096609 3.437853 6.018282 5.252645 2.177718 3.920199 3.441952 7.168008 6.558034 7.432672 3.751156 2.494384 0.000000 8.829353 3.650988 2.178687 2.748763 4.940287 3.437874 1.096629 6.047484 5.280941 3.920448 2.178012 3.442285 7.200573 6.589907 7.466602 2.493722 3.749223 4.343773 0.000000 3.008202 2.865267 5.659816 4.641845 2.190480 6.326815 6.341257 1.094141 3.450347 7.484594 7.496942 8.010389 2.175705 3.918366 3.454457 4.922215 4.918462 6.165353 6.191961 0.000000 5.866261 3.075645 4.093709 2.608725 2.192535 4.954231 4.967206 3.454528 1.093245 6.325457 6.335695 6.918208 3.898470 2.165328 3.441310 2.328194 2.309129 4.774785 4.798624 4.368017 0.000000 10.979823 5.576066 3.448858 4.718198 7.151498 2.176145 3.919369 8.189984 7.606664 1.095547 3.440145 2.179874 9.447915 8.963831 9.823639 5.551901 4.790856 2.504943 5.015990 8.149148 7.086649 0.000000 11.006180 5.586313 3.448702 4.719304 7.170140 3.919143 2.176177 8.211560 7.626349 3.440156 1.095548 2.179963 9.472767 8.987319 9.849480 4.792197 5.549211 5.015742 2.505178 8.169368 7.102845 4.347277 0.000000 11.941159 6.337578 3.938536 5.449271 8.055261 3.442159 3.442329 9.099425 8.559723 2.180967 2.180925 1.095619 10.420285 9.968877 10.841801 5.945317 5.942873 4.347291 4.347548 8.993349 8.010053 2.512934 2.512897 0.000000 5.094760 5.054363 6.565894 5.066018 3.437276 7.376304 7.393307 3.919649 2.172233 8.768194 8.782598 9.397586 3.413644 1.095379 2.170073 4.713498 4.695853 7.063966 7.095438 5.013745 2.481750 9.473345 9.496992 10.490363 0.000000 3.030745 5.773835 8.022194 6.540901 3.941948 8.807447 8.826473 3.456065 3.455709 10.193683 10.210256 10.832143 2.184792 2.187925 1.092846 6.346626 6.332703 8.456021 8.491281 4.353337 4.344595 10.873510 10.901111 11.919472 2.513522 0.000000 1.3826848 0.1192135 0.1143409 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6670 NPrTT= 32972 LenC2= 5923 LenP2D= 19238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 9.80D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -912.369807141688 -912.440560500495 -0.070753358807 -912.616059228752 -0.175498728257 -912.614224374869 0.001834853883 -912.629515228983 -0.015290854114 -912.632018033108 -0.002502804124 -912.632044120673 -0.000026087565 -912.632050041043 -0.000005920370 -912.632050400912 -0.000000359869 -912.632050512972 -0.000000112060 -912.632050515787 -0.000000002814 -912.632050516019 -0.000000000232 -912.632050516051 -0.000000000032 -912.632050516067 -0.000000000016 -912.632050516 14 9.007431613168e+02 -3.993844014457e+03 1.251043846830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788406. IVT= 119057 IEndB= 119057 NGot= 402653184 MDV= 266878972 LenX= 266878972 LenY= 266845770 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.64149064e-01 -7.06681618e-01 7.24544485e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.012766383 0.009674885 -0.009952586 -0.012235173 0.022590037 -0.020858914 -0.002647097 -0.007585845 0.007546833 0.000047284 -0.016509911 0.015665438 0.004483463 -0.001091848 0.000730709 0.002465945 -0.003487859 -0.002551857 0.002746985 0.002295229 0.003425393 0.005588973 0.005359262 -0.005442412 0.000697612 -0.008614047 0.008180920 -0.005431657 -0.004844067 -0.008462952 -0.004681338 0.008567901 0.005520410 -0.009438670 0.002672132 -0.002205542 -0.002591199 -0.000453775 0.000573474 0.000118718 -0.005836203 0.005580942 0.012317367 -0.003960438 0.003089950 -0.000523521 0.002467011 -0.001808184 -0.000526927 0.001980111 -0.002285398 0.002851327 -0.003700439 -0.001841856 0.003199036 0.001496162 0.003619668 -0.000409388 0.000526998 -0.000486136 -0.003331937 -0.001796380 0.001896337 -0.002430835 -0.002119856 -0.003237698 -0.002095287 0.003264573 0.002404253 -0.004788882 0.001317504 -0.000988382 0.001322957 -0.002303444 0.002119751 0.002525860 0.000092307 -0.000232162 0.022590037 0.006372279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -912.640392161267 -912.642645617115 -0.002253455848 -912.642625406069 0.000020211046 -912.642661148677 -0.000035742608 -912.642661605950 -0.000000457273 -912.642662166197 -0.000000560247 -912.642662173518 -0.000000007322 -912.642662175384 -0.000000001866 -912.642662175456 -0.000000000072 -912.642662175495 -0.000000000039 -912.642662175500 -0.000000000005 -912.642662175 11 8.999542811318e+02 -3.953475386317e+03 1.231322498470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788406. IVT= 119057 IEndB= 119057 NGot= 402653184 MDV= 266878972 LenX= 266878972 LenY= 266845770 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= 16471 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 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 -88.097297 -9.967898 -9.953914 -9.944715 -9.930810 -9.925067 -9.924722 -9.921334 -9.921223 -9.916083 -9.916028 -9.915698 -9.915440 -9.915273 -7.698256 -5.721725 -5.716512 -5.707385 -0.807574 -0.790698 -0.758168 -0.735713 -0.705998 -0.683706 -0.679140 -0.658088 -0.608103 -0.560007 -0.556259 -0.542624 -0.524675 -0.475884 -0.467908 -0.429954 -0.429377 -0.420770 -0.411385 -0.396317 -0.386585 -0.383658 -0.372240 -0.371890 -0.352253 -0.347037 -0.326814 -0.319223 -0.312585 -0.308742 -0.292155 -0.286507 -0.259560 -0.254570 -0.235554 -0.230061 -0.224037 -0.193790 -0.059964 -0.054034 -0.050536 -0.048010 -0.044210 -0.004958 0.032244 0.046795 0.052071 0.060675 0.077191 0.087054 0.088332 0.111238 0.114479 0.123543 0.129877 0.130684 0.136575 0.144159 0.147982 0.155477 0.167082 0.184722 0.205665 0.206497 0.215384 0.225511 0.230458 0.253448 0.258317 0.273546 0.276722 0.284496 0.295010 0.296746 0.317055 0.317458 0.328171 0.328990 0.331059 0.340637 0.351657 0.355158 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2.493096 2.301657 2.787707 2.920168 2.978932 3.006062 2.902796 2.987635 3.026271 3.026316 2.955958 3.051543 3.081057 3.011103 2.739341 2.631287 2.538826 2.573949 2.720069 2.653678 2.648843 2.753892 2.696395 2.920932 2.904909 13.838828 13.876218 13.862878 15.518978 17.623268 57.403128 57.406489 57.407616 57.402317 57.406512 57.407462 57.400855 57.392456 57.386506 57.394768 57.395597 57.381938 57.380670 495.266896 8.999542811318D+02 PT1088.600S 2018-02-27T06:42:13.000+01:00 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 Br S C C C C C C C C C C C C C H H H H H H H H H H H 0.015123 0.270767 0.467704 -0.876362 -0.190290 -0.374088 -0.374306 -0.218401 -0.160334 -0.224067 -0.224051 -0.239093 -0.182964 -0.239037 -0.201767 0.277537 0.277459 0.243280 0.243249 0.266645 0.253304 0.232384 0.232369 0.234983 0.236171 0.253784 0.00000 -9.92507 -9.92472 -9.92133 -9.92122 -9.91608 -9.91603 -9.91570 -9.91544 -9.91527 -7.69826 -5.72172 -5.71651 -5.70739 -0.80757 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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 -88.09730 -9.96790 -9.95391 -9.94471 -9.93081 -9.92507 -9.92472 -9.92133 -9.92122 -9.91608 -9.91603 -9.91570 -9.91544 -9.91527 -7.69826 -5.72172 -5.71651 -5.70739 -0.80757 -0.79070 -0.75817 -0.73571 -0.70600 -0.68371 -0.67914 -0.65809 -0.60810 -0.56001 -0.55626 -0.54262 -0.52468 -0.47588 -0.46791 -0.42995 -0.42938 -0.42077 -0.41138 -0.39632 -0.38659 -0.38366 -0.37224 -0.37189 -0.35225 -0.34704 -0.32681 -0.31922 -0.31259 -0.30874 -0.29215 -0.28651 -0.25956 -0.25457 -0.23555 -0.23006 -0.22404 -0.19379 -0.05996 -0.05403 -0.05054 -0.04801 -0.04421 -0.00496 0.03224 0.04680 0.05207 0.06067 0.07719 0.08705 0.08833 0.11124 0.11448 0.12354 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0.00006 -0.62613 -0.16382 0.01771 0.69137 0.39020 -0.02521 -0.12570 -0.12483 0.00084 0.00298 0.86364 0.50349 -0.01323 1.42489 -1.17816 0.38809 -0.02901 1.23673 -0.76595 -0.00261 0.82939 0.22598 0.38158 0.00568 0.02370 0.86804 0.72659 0.62566 -0.61634 -0.00015 0.34831 0.01563 -0.14003 -0.00454 0.44848 0.00790 0.93979 0.03136 -0.46220 0.02323 -3.41594 -0.08652 -0.82910 0.34656 0.50114 0.05492 -1.18198 0.55252 -0.02253 0.43777 -0.61823 -0.96683 -0.42293 0.03907 -0.05029 0.01956 -0.74838 0.31939 0.09017 0.82037 -0.11002 1.08086 -0.01477 1.27088 -0.89318 0.41194 0.00286 -0.01176 2.90749 -0.88309 0.97036 0.10489 2.28111 0.54800 -2.42461 -0.25724 0.00025 0.02840 -0.03019 -0.59506 -0.57394 -0.08323 0.00223 0.07259 -0.06296 -0.00082 0.14447 -0.00104 0.01823 -0.00358 0.00092 -0.00676 0.06953 0.02871 0.00635 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 24 H 1S 2S 25 H 1S 2S 26 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21426 0.78398 1.13408 1.26800 1.25775 0.34748 0.47071 0.46363 0.01622 0.02022 0.01940 0.74108 1.22729 0.97860 1.00716 1.08133 0.87943 1.78836 1.80274 1.80335 0.21237 0.21048 0.21038 0.57205 0.75170 0.75950 0.30561 0.72139 0.73505 1.17439 0.81398 0.75260 0.39724 0.87437 0.85189 0.85664 -0.17117 -0.01153 -0.02265 1.17432 0.81411 0.71517 0.86752 0.85998 0.89501 0.89512 0.12478 0.24481 0.25058 1.17446 0.81401 0.74701 0.64260 0.84950 0.85911 0.85416 0.00462 0.09974 0.11675 1.17441 0.81405 0.75420 0.54904 0.91098 0.84964 0.84522 0.07133 0.23152 0.17609 1.17441 0.81405 0.75423 0.54882 0.91291 0.83916 0.85378 0.08388 0.17218 0.22447 1.17435 0.81407 0.75186 0.53028 0.88612 0.87447 0.86546 -0.09253 0.20574 0.19986 1.17434 0.81413 0.74925 0.53341 0.92954 0.85074 0.84669 -0.00784 0.12200 0.14858 1.17442 0.81415 0.75653 0.51705 0.90821 0.84132 0.85327 0.03765 0.13900 0.17917 1.17442 0.81415 0.75651 0.51710 0.90635 0.84851 0.84784 0.02523 0.18835 0.14229 1.17443 0.81417 0.75656 0.53254 0.92804 0.83371 0.83771 0.15086 0.10867 0.09718 1.17456 0.81400 0.75222 0.64460 0.84161 0.84287 0.83177 -0.00572 0.13071 0.14336 1.17442 0.81411 0.75613 0.53061 0.91066 0.85073 0.84041 -0.03218 0.19761 0.19722 1.17438 0.81414 0.75460 0.51583 0.94726 0.83921 0.83299 0.15561 0.08119 0.09060 0.50998 0.21554 0.50999 0.21629 0.51545 0.24637 0.51545 0.24652 0.51048 0.22468 0.51799 0.23112 0.51567 0.25484 0.51567 0.25485 0.51555 0.25273 0.51484 0.25172 0.51203 0.23376 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 Br S C C C C C C C C C C C C C H H H H H H H H H H H 0.004281 0.212146 0.484231 -0.841389 -0.161954 -0.376482 -0.377866 -0.209675 -0.160829 -0.220791 -0.220753 -0.233874 -0.169966 -0.239732 -0.205807 0.274477 0.273717 0.238190 0.238032 0.264834 0.250884 0.229489 0.229475 0.231715 0.233439 0.254212 0.00000 -1.00268195e+00 -7.35362283e-01 7.59146983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5486 -1.8691 1.9296 3.7030 -102.1771 -102.7783 -103.6806 -6.4889 6.2393 0.2589 0.7016 0.1004 -0.8019 -6.4889 6.2393 0.2589 -252.5528 -46.9809 71.1967 -54.5647 -25.4909 34.1670 -59.8032 -14.6272 26.3711 -29.9430 -8215.2835 -605.4771 -665.8686 -376.1522 594.0831 -165.7288 108.7351 405.7551 112.9481 -1513.0942 -1545.8354 -184.9819 59.2936 134.8304 -52.4153 0 -912.6426622 3.37E-9 1.329E-4 0.5216002,0.0746114,-0.5962116,-4.8243354,4.6387772,0.1924988 C01 [X(C13H11Br1S1)] -1.0026819 -0.7353623 0.759147 @ 0.000026498 0.000005902 -0.000010622 0.000508594 0.000157428 -0.000196147 0.000289559 0.000011869 -0.000006204 -0.000470137 -0.000319865 0.000318295 -0.000415204 0.000070546 -0.000044402 -0.000007277 -0.000039247 -0.000059213 0.000000649 0.000046801 0.000052240 -0.000082159 0.000080947 -0.000072712 -0.000199813 0.000081413 -0.000053333 -0.000006484 -0.000058432 -0.000058857 -0.000022915 0.000073703 0.000049497 -0.000121401 0.000009203 -0.000039418 0.000267737 0.000138603 -0.000148615 0.000201798 -0.000132905 0.000116174 -0.000104456 -0.000043736 0.000049167 0.000124439 -0.000033989 -0.000008447 0.000116648 0.000004546 0.000043767 0.000011205 -0.000022003 -0.000009346 0.000019820 0.000012728 0.000018099 0.000002131 -0.000000583 -0.000008903 -0.000120484 -0.000015363 0.000042269 -0.000023046 -0.000024357 -0.000025363 -0.000019274 0.000026752 0.000016327 -0.000033137 -0.000000783 -0.000006806 0.000019674 -0.000006944 0.000015198 0.000037036 -0.000022233 0.000027354 268.10809999999987 AuxInfo=1/0/N:12,10,11,14,6,7,15,9,8,4,3,13,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:26BrSC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s2;s3;s3;s5;s5;s6;s7;s10s11;s1s8;s9;s13s14;s4;s4;s6;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000264185 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H11BrS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.10809999999987 0 1 AuxInfo=1/0/N:12,10,11,14,6,7,15,9,8,4,3,13,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:26BrSC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s2;s3;s3;s5;s5;s6;s7;s10s11;s1s8;s9;s13s14;s4;s4;s6;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2386.inp" -scrdir="/scratch/" chk=000264185-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 000264185 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 79 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000518 0.000140 0.049046 0.016971 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.845579e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 909.5559417491 181 411 181 56 56 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 26 26 26 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 0 268.10809999999987 AuxInfo=1/0/N:12,10,11,14,6,7,15,9,8,4,3,13,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:26BrSC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s2;s3;s3;s5;s5;s6;s7;s10s11;s1s8;s9;s13s14;s4;s4;s6;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.651863 0.000000 8.397591 2.796318 0.000000 7.150304 1.911314 1.510737 0.000000 4.248095 1.835408 4.264719 2.917988 0.000000 9.093397 3.587222 1.418672 2.543406 5.081452 0.000000 9.111097 3.596021 1.418556 2.544539 5.096056 2.444034 0.000000 2.915660 2.767003 5.483284 4.252571 1.421016 6.226700 6.242479 0.000000 4.773250 2.883323 4.626637 3.121872 1.416421 5.475612 5.490889 2.454938 0.000000 10.344519 4.789494 2.458723 3.843009 6.406161 1.412268 2.823826 7.493639 6.859301 0.000000 10.360233 4.796177 2.458608 3.843785 6.417860 2.823600 1.412410 7.506884 6.871597 2.446223 0.000000 10.927709 5.295940 2.842918 4.353655 6.984054 2.448949 2.449197 8.062711 7.464979 1.414256 1.414317 0.000000 1.967794 4.088810 6.693223 5.345860 2.434942 7.449437 7.466991 1.405761 2.805474 8.765789 8.780848 9.365710 0.000000 4.239362 4.179158 6.032894 4.524445 2.447273 6.853674 6.870846 2.824273 1.412755 8.247888 8.262269 8.873696 2.418640 0.000000 2.924688 4.681511 6.958980 5.491316 2.849115 7.752104 7.770380 2.467790 2.462341 9.129685 9.145334 9.756979 1.410891 1.412817 0.000000 7.213374 2.473129 2.174369 1.102623 3.052185 3.422875 2.701495 4.407998 2.968760 4.600782 4.092118 4.869918 5.359084 4.285093 5.344438 0.000000 7.205748 2.472845 2.173324 1.102569 3.042631 2.700712 3.420864 4.400685 2.952830 4.090475 4.598325 4.867604 5.349181 4.269029 5.330965 1.805749 0.000000 8.796627 3.635328 2.178802 2.746890 4.913323 1.096608 3.437852 6.018282 5.252644 2.177718 3.920199 3.441952 7.168007 6.558034 7.432672 3.751155 2.494384 0.000000 8.829353 3.650988 2.178687 2.748763 4.940287 3.437875 1.096630 6.047484 5.280941 3.920448 2.178013 3.442285 7.200573 6.589908 7.466602 2.493721 3.749223 4.343773 0.000000 3.008202 2.865268 5.659816 4.641845 2.190481 6.326815 6.341258 1.094141 3.450347 7.484594 7.496942 8.010388 2.175705 3.918366 3.454458 4.922215 4.918462 6.165353 6.191962 0.000000 5.866261 3.075645 4.093710 2.608724 2.192534 4.954231 4.967207 3.454527 1.093245 6.325457 6.335695 6.918208 3.898469 2.165328 3.441309 2.328194 2.309129 4.774786 4.798624 4.368017 0.000000 10.979823 5.576066 3.448858 4.718198 7.151498 2.176145 3.919369 8.189983 7.606663 1.095548 3.440145 2.179875 9.447914 8.963831 9.823639 5.551900 4.790856 2.504942 5.015990 8.149148 7.086649 0.000000 11.006180 5.586313 3.448702 4.719305 7.170140 3.919144 2.176177 8.211560 7.626349 3.440156 1.095548 2.179962 9.472767 8.987319 9.849481 4.792197 5.549211 5.015742 2.505178 8.169369 7.102846 4.347277 0.000000 11.941159 6.337577 3.938535 5.449271 8.055261 3.442159 3.442329 9.099424 8.559722 2.180966 2.180925 1.095618 10.420284 9.968877 10.841801 5.945317 5.942873 4.347290 4.347549 8.993349 8.010052 2.512934 2.512897 0.000000 5.094760 5.054364 6.565894 5.066018 3.437275 7.376304 7.393307 3.919649 2.172233 8.768194 8.782599 9.397586 3.413645 1.095379 2.170073 4.713499 4.695853 7.063967 7.095438 5.013746 2.481750 9.473345 9.496992 10.490363 0.000000 3.030745 5.773835 8.022194 6.540901 3.941948 8.807447 8.826473 3.456066 3.455710 10.193683 10.210256 10.832143 2.184793 2.187925 1.092846 6.346626 6.332702 8.456021 8.491282 4.353337 4.344595 10.873510 10.901112 11.919472 2.513522 0.000000 C13H11BrS 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 0 268.10809999999987 AuxInfo=1/0/N:12,10,11,14,6,7,15,9,8,4,3,13,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:26BrSC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s2;s3;s3;s5;s5;s6;s7;s10s11;s1s8;s9;s13s14;s4;s4;s6;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3826847 0.1192135 0.1143409 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= 6670 NPrTT= 32972 LenC2= 5923 LenP2D= 19238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 9.80D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 175 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -912.398280668091 -912.453518014018 -0.055237345927 -912.624953731989 -0.171435717972 -912.623718316301 0.001235415688 -912.639025949449 -0.015307633148 -912.642611051813 -0.003585102364 -912.642641012529 -0.000029960717 -912.642650517641 -0.000009505111 -912.642651237465 -0.000000719825 -912.642651371326 -0.000000133860 -912.642651377069 -0.000000005743 -912.642651377458 -0.000000000389 -912.642651377539 -0.000000000081 -912.642651377545 -0.000000000006 -912.642651378 14 8.999543488988e+02 -3.953475700631e+03 1.231322758606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=138788702. IVT= 119353 IEndB= 119353 NGot= 402653184 MDV= 266878676 LenX= 266878676 LenY= 266845474 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652739 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=138677316. 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.64D-15 1.23D-09 XBig12= 5.23D+02 1.03D+01. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.64D-15 1.23D-09 XBig12= 7.74D+01 1.93D+00. 78 vectors produced by pass 2 Test12= 8.64D-15 1.23D-09 XBig12= 4.80D-01 1.10D-01. 78 vectors produced by pass 3 Test12= 8.64D-15 1.23D-09 XBig12= 2.57D-04 2.71D-03. 64 vectors produced by pass 4 Test12= 8.64D-15 1.23D-09 XBig12= 5.76D-08 2.84D-05. 12 vectors produced by pass 5 Test12= 8.64D-15 1.23D-09 XBig12= 6.54D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.23D-09 XBig12= 1.25D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.365 12.755 138.458 0.217 0.037 108.333 461.156 28.008 279.181 0.660 0.141 207.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1142.300S 2018-02-27T06:47:14.000+01:00 -88.09730 -9.96789 -9.95391 -9.94471 -9.93080 -9.92506 -9.92472 -9.92133 -9.92122 -9.91608 -9.91602 -9.91570 -9.91544 -9.91527 -7.69826 -5.72173 -5.71652 -5.70739 -0.80757 -0.79070 -0.75816 -0.73571 -0.70599 -0.68370 -0.67914 -0.65809 -0.60810 -0.56000 -0.55626 -0.54262 -0.52467 -0.47589 -0.46791 -0.42995 -0.42938 -0.42077 -0.41138 -0.39631 -0.38658 -0.38366 -0.37224 -0.37189 -0.35225 -0.34704 -0.32681 -0.31922 -0.31258 -0.30874 -0.29216 -0.28650 -0.25956 -0.25455 -0.23555 -0.23005 -0.22403 -0.19379 -0.05996 -0.05403 -0.05053 -0.04801 -0.04420 -0.00496 0.03224 0.04678 0.05205 0.06067 0.07719 0.08706 0.08833 0.11124 0.11448 0.12355 0.12989 0.13069 0.13657 0.14416 0.14798 0.15547 0.16709 0.18472 0.20566 0.20650 0.21539 0.22555 0.23048 0.25346 0.25831 0.27355 0.27677 0.28449 0.29502 0.29676 0.31708 0.31749 0.32814 0.32899 0.33106 0.34064 0.35168 0.35513 0.35760 0.36136 0.36199 0.37389 0.38265 0.38904 0.39554 0.39778 0.40113 0.40625 0.41234 0.41355 0.41747 0.42965 0.43441 0.44378 0.45654 0.45861 0.48084 0.48613 0.49634 0.50437 0.51649 0.55661 0.59099 0.59916 0.60176 0.60557 0.61469 0.62180 0.62210 0.65973 0.67178 0.68371 0.71896 0.72933 0.76769 0.78724 0.82346 0.87010 0.90520 0.90553 0.92342 0.93770 0.95124 0.96278 0.96813 0.99939 1.01801 1.02735 1.06566 1.09658 1.09856 1.14609 1.16510 1.21801 1.25725 1.28940 1.29794 1.32399 1.43492 1.47443 5.12900 5.15292 5.26105 7.31302 7.56773 22.26290 22.32090 22.51185 22.51434 22.54217 22.54922 22.60408 22.63001 22.65550 22.65726 22.67489 22.76099 22.76738 191.70674 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 Br S C C C C C C C C C C C C C H H H H H H H H H H H 0.004312 0.212107 0.484206 -0.841424 -0.161858 -0.376439 -0.377857 -0.209642 -0.160891 -0.220791 -0.220735 -0.233880 -0.169968 -0.239789 -0.205792 0.274483 0.273722 0.238166 0.238021 0.264822 0.250871 0.229483 0.229473 0.231722 0.233473 0.254206 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 Br S C C C C C C C C C C C C C 0.004312 0.212107 0.484206 -0.293218 -0.161858 -0.138273 -0.139836 0.055180 0.089979 0.008692 0.008738 -0.002158 -0.169968 -0.006316 0.048414 0.00000 -1.14240194e+00 9.03822940e-01 2.34957464e-03 2.92364577e+02 1.27550050e+01 1.38457982e+02 2.16981782e-01 3.71560732e-02 1.08333391e+02 -0.0015 -0.0002 0.0008 3.1968 4.0071 6.5697 15.5463 30.3520 45.3472 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2626 30.1497 45.3439 56.6504 124.1100 138.0732 147.5184 188.0576 240.3561 291.7580 341.4958 352.9692 401.9948 408.1211 426.9474 480.6794 520.4873 559.8188 617.0912 638.1322 664.4730 676.1696 702.1976 714.1160 769.7678 777.3789 811.3095 852.2414 875.0978 881.7585 904.4517 927.2152 971.6368 974.4252 977.6953 990.0448 997.8478 1026.8861 1059.4652 1075.0295 1079.9103 1101.0371 1135.0092 1173.8736 1183.4798 1188.3511 1220.6102 1244.7614 1286.9520 1326.7296 1363.0231 1387.1522 1401.5669 1441.6580 1445.0920 1462.5974 1484.3784 1560.6593 1583.1584 1595.4719 1614.5770 3018.4911 3095.3023 3123.8592 3125.7143 3138.2623 3140.5051 3150.5371 3159.4340 3166.7879 3168.3902 3180.1521 6.3523 5.1006 7.2198 4.0110 6.5926 10.1586 5.7190 4.4507 5.3107 8.2543 2.3513 5.5465 2.8003 10.3984 3.0128 3.8105 5.3900 5.8797 6.3362 7.0567 4.9648 2.5174 1.6445 8.5590 1.3617 2.1989 3.9519 1.2491 1.4178 1.3823 1.4250 1.4498 1.3306 6.2962 1.3912 5.9573 1.3337 2.1940 5.0264 1.5265 1.7905 1.7517 1.0807 1.0519 1.0887 1.1119 2.3781 1.3437 1.2508 1.2730 6.0300 8.5935 2.9494 2.1955 2.0234 1.1319 2.3425 6.2868 6.7255 6.0964 6.1580 1.0563 1.1092 1.0854 1.0883 1.0920 1.0873 1.0963 1.0925 1.1017 1.0922 1.0979 0.0008 0.0027 0.0087 0.0076 0.0598 0.1141 0.0733 0.0927 0.1808 0.4140 0.1616 0.4071 0.2666 1.0205 0.3236 0.5187 0.8603 1.0857 1.4216 1.6931 1.2915 0.6781 0.4777 2.5716 0.4754 0.7829 1.5326 0.5345 0.6397 0.6332 0.6868 0.7344 0.7401 3.5223 0.7835 3.4404 0.7824 1.3631 3.3241 1.0394 1.2302 1.2512 0.8202 0.8540 0.8984 0.9251 2.0875 1.2266 1.2206 1.3202 6.6005 9.7425 3.4136 2.6884 2.4895 1.4266 3.0410 9.0219 9.9318 9.1433 9.4582 5.6702 6.2611 6.2403 6.2649 6.3364 6.3184 6.4116 6.4254 6.5096 6.4599 6.5418 0.0896 0.3442 0.1060 0.4996 1.1743 0.4264 0.2900 0.0102 0.3422 3.3809 1.0158 0.1235 0.0012 3.4546 7.7951 7.9273 0.1686 11.3805 0.1300 0.7341 25.1627 23.2827 72.3327 101.7999 57.5352 25.5525 7.6910 0.0078 10.5389 2.3415 1.3502 2.6869 0.0349 7.5532 0.0151 0.6463 0.0786 8.0133 29.7148 9.8155 26.8490 1.2997 1.1117 0.0327 0.9824 1.7047 0.7959 23.5248 2.8172 0.2320 9.8680 0.2562 8.4704 8.8124 117.5947 2.7778 14.4008 63.3400 154.1223 1.0316 1.3274 15.9910 7.0930 6.4201 1.5911 14.4507 8.7611 37.0995 0.3974 24.2023 7.5410 7.7949 35 16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.24 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.13 0.14 -0.15 0.03 -0.13 0.15 0.03 0.00 0.00 -0.07 0.00 0.00 -0.12 0.14 -0.15 0.11 -0.13 0.15 0.11 0.00 0.00 0.15 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.02 -0.07 0.04 -0.07 0.07 -0.04 -0.07 0.24 -0.27 0.00 -0.24 0.27 0.00 0.00 0.00 -0.07 0.00 0.00 -0.18 0.24 -0.27 0.13 -0.24 0.27 0.14 0.00 0.00 0.20 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.04 -0.19 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