Gaussian 09 GINC-KIMIK2023 CBGUSER 000224193 EM64L-G09RevD.01 2-Dec-2017 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 285.4581999999999 0 1 AuxInfo=1/0/N:12,11,15,13,10,14,8,9,7,1,2,6,4,5,3/E:(13,14)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,13.1,14.1/rA:24BrClOO1O1NC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4s5;s3;;s6s7;s8s9;s7;s8s11;s3;s2s8;s1s13;s10;s11;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21302.inp" -scrdir="/scratch/" chk=000224193.chk nprocshared=4 mem=7GB #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 000224193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 6 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 15 15 15 14 7 13 6 6 9 9 11 10 12 14 10 16 12 17 18 15 19 20 21 22 23 24 1.9573 1.795 1.3597 1.4587 1.2235 1.218 1.4661 1.4157 1.4115 1.3902 1.4163 1.4926 1.4111 1.0982 1.3845 1.0903 1.0948 1.5148 1.1136 1.1031 1.1093 1.1084 1.1056 1.1121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 3 3 9 10 10 12 6 6 7 8 8 9 7 7 12 8 8 11 3 3 3 15 15 19 2 2 2 8 8 21 1 1 1 13 13 23 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 5 9 9 9 11 11 12 14 14 7 10 10 9 16 16 12 17 17 11 18 18 15 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 120.3183 124.5683 117.0896 118.342 114.372 125.4684 120.1186 119.603 120.7584 119.6383 121.7537 118.9309 119.3122 120.4575 121.3638 118.1788 119.5716 120.1472 120.2756 120.9298 119.1707 119.8984 108.4348 100.006 111.5915 111.4062 114.7581 109.6714 109.2376 107.2243 107.2743 111.8272 113.017 108.0021 112.7673 106.9984 106.9328 111.7261 110.423 107.7262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 4 4 5 5 3 3 11 11 3 3 9 9 12 12 14 14 10 10 14 14 10 10 10 12 12 12 6 6 7 7 7 7 17 17 3 3 3 19 19 19 20 20 20 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 13 13 13 9 9 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 9 11 15 19 20 7 10 7 10 6 10 6 10 12 17 12 17 9 16 9 16 11 18 11 18 2 21 22 2 21 22 8 16 8 16 8 18 8 18 1 23 24 1 23 24 1 23 24 171.8184 -10.5231 -92.8511 150.439 34.4981 179.6208 -1.038 -0.3308 179.0105 -2.5347 178.1265 179.6699 0.3311 -177.7214 3.1384 -0.1872 -179.3274 1.0121 -179.0246 -179.1947 0.7686 -0.8687 178.7487 179.3357 -1.0469 -125.3257 116.1443 -5.9875 54.4675 -64.0625 173.8057 179.8918 -0.0727 -0.7506 179.285 0.4533 -179.1614 179.5923 -0.0223 89.8853 -149.5488 -29.6738 -161.0042 -40.4382 79.4368 -35.627 84.9389 -155.1861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 6216 NPrTT= 30954 LenC2= 5679 LenP2D= 18946. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 4.38D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00323 0.00806 0.01142 0.01547 0.01614 0.01881 0.01956 0.02003 0.02071 0.02109 0.02128 0.02143 0.02403 0.05139 0.05541 0.05861 0.06242 0.06608 0.07310 0.09288 0.11673 0.13649 0.14931 0.15494 0.15869 0.15960 0.16000 0.16020 0.16136 0.16225 0.20398 0.21007 0.21863 0.22475 0.23242 0.23827 0.24098 0.25038 0.25499 0.26072 0.29020 0.31659 0.32346 0.32422 0.32674 0.32768 0.33060 0.33416 0.33623 0.33858 0.33925 0.34282 0.34995 0.36489 0.39363 0.41697 0.42621 0.43250 0.45233 0.46287 0.48640 0.57165 0.65564 0.75668 0.95214 RFO step: Lambda=-3.07909263D-07. 1 2 3 0.00255647 0.00000445 0.00000000 0.00000348 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.82705 3.63413 2.61937 2.78860 2.45092 2.43210 2.79791 2.70224 2.68395 2.66525 2.68413 2.82839 2.66409 2.06778 2.65436 2.06491 2.07081 2.87903 2.09240 2.08604 2.07700 2.07630 2.08157 2.07819 2.12936 2.16265 2.03893 2.08129 2.05418 2.17439 2.05440 2.06125 2.10802 2.11387 2.13459 2.03576 2.11280 2.11029 2.11530 2.05759 2.10744 2.09455 2.08038 2.11988 2.08473 2.07849 1.93716 1.81416 1.96154 1.88130 1.96758 1.89332 1.94408 1.80692 1.81320 1.97567 1.97575 1.93414 1.97384 1.83671 1.84058 1.93506 1.93742 1.93609 -2.86045 0.25839 -1.98366 2.28152 0.23780 2.65166 -0.48124 -0.51581 2.63448 -0.03760 3.09492 3.12515 -0.02551 -3.10745 0.07779 0.01139 -3.08656 0.00063 -3.14058 3.13262 -0.00859 -0.01485 3.11218 3.13638 -0.01977 -1.62939 2.62610 0.40632 1.50231 -0.52539 -2.74517 -3.13036 0.01086 0.01981 -3.12216 0.00871 -3.11837 3.10700 -0.02008 1.36946 -2.85555 -0.69527 -2.93776 -0.87958 1.28070 -0.84869 1.20948 -2.91343 0.00002 0.00002 0.00004 0.00003 0.00006 0.00004 -0.00004 0.00013 0.00001 -0.00004 0.00001 0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00007 0.00003 0.00004 0.00008 -0.00012 0.00004 0.00001 0.00000 0.00000 0.00013 0.00000 -0.00013 0.00008 -0.00003 -0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00006 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00006 -0.00005 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00018 -0.00020 -0.00004 -0.00004 -0.00016 -0.00016 -0.00006 0.00004 -0.00005 0.00003 -0.00009 -0.00005 0.00007 -0.00005 -0.00006 -0.00001 0.00000 -0.00008 0.00005 0.00001 0.00002 0.00004 -0.00003 0.00007 -0.00017 -0.00039 0.00023 0.00016 -0.00009 0.00001 0.00006 0.00004 -0.00001 -0.00003 -0.00005 0.00005 -0.00001 -0.00010 0.00001 0.00009 -0.00007 0.00010 -0.00003 0.00007 -0.00002 -0.00005 -0.00005 -0.00001 0.00000 -0.00011 0.00017 -0.00002 -0.00007 -0.00001 -0.00003 0.00000 0.00010 -0.00001 0.00008 -0.00017 -0.00006 -0.00004 0.00014 0.00004 0.00082 -0.00033 -0.00033 -0.00017 -0.00014 -0.00068 -0.00026 -0.00081 -0.00039 -0.00044 -0.00088 0.00063 0.00018 0.00080 0.00063 -0.00035 -0.00052 -0.00008 0.00002 0.00027 0.00037 -0.00009 0.00013 -0.00043 -0.00021 0.00015 0.00021 0.00014 0.00051 0.00057 0.00050 -0.00039 -0.00049 0.00002 -0.00007 0.00031 0.00009 0.00048 0.00026 0.00065 0.00045 0.00058 0.00054 0.00035 0.00048 0.00055 0.00035 0.00048 0.00053 0.00023 0.00020 0.00007 0.00009 0.00009 -0.00052 0.00017 -0.00002 -0.00007 0.00001 -0.00003 0.00005 0.00003 0.00008 -0.00001 0.00000 -0.00018 0.00003 -0.00001 -0.00004 -0.00007 0.00000 -0.00007 0.00008 0.00013 0.00003 -0.00017 -0.00004 -0.00018 0.00022 0.00001 -0.00006 0.00004 0.00012 0.00029 -0.00041 0.00028 -0.00009 -0.00020 0.00000 -0.00002 0.00001 -0.00012 0.00004 0.00008 0.00008 0.00009 -0.00007 -0.00015 0.00014 -0.00010 -0.00016 -0.00002 0.00007 0.00016 -0.00012 0.00006 0.00019 -0.00015 -0.00026 0.00023 -0.00012 0.00009 0.00320 0.00333 -0.00151 -0.00142 -0.00132 -0.00256 -0.00251 -0.00318 -0.00312 -0.00011 -0.00017 -0.00023 -0.00028 0.00006 0.00023 0.00018 0.00036 -0.00023 -0.00018 -0.00091 -0.00087 0.00012 0.00003 0.00081 0.00072 0.00044 0.00046 0.00035 -0.00026 -0.00024 -0.00036 0.00026 0.00022 0.00031 0.00027 -0.00010 -0.00001 -0.00028 -0.00018 -0.00087 -0.00078 -0.00058 -0.00080 -0.00071 -0.00051 -0.00094 -0.00085 -0.00066 0.00036 0.00003 0.00016 0.00003 -0.00007 -0.00007 -0.00058 0.00021 -0.00008 -0.00004 -0.00008 -0.00008 0.00012 -0.00002 0.00001 -0.00002 0.00000 -0.00026 0.00009 0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00009 -0.00026 0.00025 -0.00001 -0.00012 -0.00017 0.00028 0.00006 -0.00007 0.00001 0.00007 0.00034 -0.00042 0.00018 -0.00008 -0.00011 -0.00007 0.00009 -0.00002 -0.00004 0.00002 0.00003 0.00003 0.00008 -0.00007 -0.00027 0.00031 -0.00012 -0.00022 -0.00003 0.00004 0.00016 -0.00002 0.00005 0.00027 -0.00032 -0.00032 0.00019 0.00002 0.00013 0.00402 0.00300 -0.00184 -0.00159 -0.00146 -0.00325 -0.00277 -0.00399 -0.00351 -0.00055 -0.00105 0.00040 -0.00010 0.00086 0.00086 -0.00017 -0.00016 -0.00030 -0.00016 -0.00064 -0.00050 0.00003 0.00016 0.00037 0.00050 0.00060 0.00068 0.00049 0.00024 0.00033 0.00014 -0.00013 -0.00027 0.00033 0.00020 0.00020 0.00008 0.00020 0.00007 -0.00022 -0.00032 0.00000 -0.00026 -0.00036 -0.00004 -0.00040 -0.00050 -0.00018 3.82741 3.63416 2.61953 2.78862 2.45085 2.43203 2.79734 2.70246 2.68387 2.66520 2.68404 2.82831 2.66421 2.06777 2.65438 2.06488 2.07081 2.87877 2.09249 2.08605 2.07698 2.07627 2.08154 2.07819 2.12928 2.16239 2.03918 2.08128 2.05406 2.17421 2.05468 2.06131 2.10796 2.11388 2.13466 2.03610 2.11239 2.11048 2.11523 2.05748 2.10738 2.09463 2.08036 2.11983 2.08475 2.07852 1.93719 1.81424 1.96148 1.88103 1.96788 1.89320 1.94386 1.80689 1.81324 1.97582 1.97573 1.93419 1.97410 1.83639 1.84026 1.93525 1.93744 1.93622 -2.85643 0.26139 -1.98550 2.27993 0.23635 2.64841 -0.48401 -0.51980 2.63097 -0.03816 3.09387 3.12555 -0.02561 -3.10660 0.07865 0.01122 -3.08672 0.00033 -3.14074 3.13197 -0.00909 -0.01482 3.11234 3.13676 -0.01927 -1.62879 2.62678 0.40681 1.50255 -0.52506 -2.74503 -3.13049 0.01059 0.02014 -3.12196 0.00891 -3.11829 3.10721 -0.02000 1.36924 -2.85587 -0.69527 -2.93801 -0.87994 1.28066 -0.84909 1.20898 -2.91361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000035 0.009098 0.002556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.299527e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 5 6 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 15 15 15 14 7 13 6 6 9 9 11 10 12 14 10 16 12 17 18 15 19 20 21 22 23 24 2.0252 1.9231 1.3861 1.4757 1.297 1.287 1.4806 1.43 1.4203 1.4104 1.4204 1.4967 1.4098 1.0942 1.4046 1.0927 1.0958 1.5235 1.1073 1.1039 1.0991 1.0987 1.1015 1.0997 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 4 4 5 3 3 9 10 10 12 6 6 7 8 8 9 7 7 12 8 8 11 3 3 3 15 15 19 2 2 2 8 8 21 1 1 1 13 13 23 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 5 9 9 9 11 11 12 14 14 7 10 10 9 16 16 12 17 17 11 18 18 15 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 122.0036 123.9108 116.8221 119.2491 117.6958 124.5833 117.7087 118.1009 120.7808 121.116 122.303 116.6404 121.0546 120.9107 121.1979 117.8913 120.7476 120.0086 119.1973 121.46 119.4461 119.0888 110.991 103.9437 112.3882 107.7905 112.7339 108.4794 111.3877 103.5288 103.8885 113.1973 113.2019 110.8179 113.0927 105.2357 105.4577 110.8706 111.006 110.9299 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 7 7 7 4 4 5 5 3 3 11 11 3 3 9 9 12 12 14 14 10 10 14 14 10 10 10 12 12 12 6 6 7 7 7 7 17 17 3 3 3 19 19 19 20 20 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 7 7 13 13 13 9 9 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 9 11 15 19 20 7 10 7 10 6 10 6 10 12 17 12 17 9 16 9 16 11 18 11 18 2 21 22 2 21 22 8 16 8 16 8 18 8 18 1 23 24 1 23 24 1 23 -163.8917 14.8047 -113.6552 130.7214 13.6251 151.9288 -27.5732 -29.5535 150.9445 -2.1544 177.3259 179.0578 -1.4619 -178.0439 4.457 0.6524 -176.8467 0.0359 -179.942 179.4857 -0.4922 -0.8508 178.3149 179.7014 -1.133 -93.357 150.4643 23.2805 86.076 -30.1026 -157.2864 -179.3563 0.6223 1.135 -178.8863 0.4991 -178.6695 178.0183 -1.1503 78.4644 -163.6109 -39.8361 -168.321 -50.3963 73.3785 -48.6266 69.2981 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.4581999999999 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-0.02463 -0.10072 0.00212 0.00838 0.03426 -0.02538 0.01129 0.02492 -0.03138 0.04857 0.02262 0.00513 0.01885 -0.01973 -0.03536 -0.09571 0.03838 -0.08981 0.01586 0.00594 -0.00204 -0.01993 -0.01805 -0.01963 -0.01462 0.02353 0.07949 -0.05357 0.01919 -0.01628 0.05271 -0.05163 -0.01328 -0.01950 -0.00709 -0.00726 0.04664 -0.00370 0.00405 -0.02044 -0.01710 0.01122 -0.01640 0.06969 -0.01661 -0.00705 0.01550 -0.08548 -0.00590 0.01639 -0.00351 0.06615 0.02952 -0.01504 0.08083 -0.07834 -0.04369 -0.06284 0.02998 0.03497 0.06467 -0.01070 -0.00019 0.00317 -0.08920 0.01185 0.06269 -0.12972 0.02282 0.01794 -0.03988 -0.21413 -0.20719 -0.36394 -0.24680 -0.44285 0.08153 -0.01015 -0.16537 -0.11311 0.96767 -0.48329 0.36183 0.01010 -0.11558 -0.54069 0.04099 0.20449 -0.01136 0.06224 -0.07058 -0.03619 -0.10298 -0.00657 0.00055 0.00013 0.00548 0.14488 -0.00536 0.00151 0.02183 0.00549 0.00194 0.00466 0.00055 0.00260 0.00289 0.00292 0.00219 -0.00170 -0.00401 -0.00046 -0.00026 0.00000 -0.00024 0.00004 -0.00003 0.00009 -0.00058 0.00051 0.00399 0.00002 0.00013 -0.00011 -0.00017 -0.00006 0.00050 -0.00003 -0.00001 0.00003 0.00006 0.00047 0.00027 0.00178 0.00492 -0.00819 -0.01690 -0.00380 -0.00356 -0.00435 -0.00203 0.00241 -0.01328 -0.01429 0.02263 -0.02234 0.00059 0.01663 0.00261 0.01185 -0.02069 0.00542 0.01656 -0.00023 0.03237 -0.09993 0.01182 -0.01559 -0.02703 -0.05426 0.04278 0.07347 -0.05703 -0.00033 -0.00421 0.02673 -0.01850 0.13537 0.05048 0.01786 -0.02168 0.01066 0.01884 0.00511 -0.03518 -0.02049 -0.01353 -0.02283 -0.61815 0.01791 0.11098 0.32313 -0.08304 0.32205 -0.03621 -0.72772 0.57895 0.33877 0.40652 0.64497 -0.35918 -0.69704 -1.36563 0.42238 -1.12509 -0.21411 0.28705 -0.08247 0.11368 0.28836 -0.13293 -0.36241 0.48741 0.57047 -0.55564 0.17632 -0.56408 0.29263 -0.22393 -0.26935 0.18592 -0.06436 -0.02946 0.16481 0.09159 0.20199 -0.28926 0.03184 -0.05263 -0.37825 0.29205 0.22603 -0.22613 -0.01901 -0.16446 -0.15370 -0.05258 -0.12582 0.23393 0.04621 0.19840 0.21668 -0.18534 -0.09189 -0.13377 0.08668 -0.20153 -0.07088 0.01027 0.07236 -0.14899 0.25939 -0.06964 -0.19571 0.05531 0.09414 0.58322 -0.92254 0.72220 0.49134 0.81546 0.78857 0.64275 -0.29178 0.33341 0.13978 0.19951 -1.69834 1.31823 -0.69707 -0.03028 -0.15060 0.56528 -0.35184 0.20377 0.07507 -0.02796 0.26466 -0.06431 0.11765 0.06620 -0.00791 0.00116 -0.00924 -0.17754 0.00810 -0.00244 -0.13112 -0.03671 -0.01000 -0.10720 -0.03542 -0.00549 -0.02894 -0.02146 -0.00491 -0.00052 0.00484 0.00569 0.00068 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.21304 0.76936 1.23896 1.26792 1.16187 0.41515 0.46256 0.37107 0.01990 0.02214 0.02476 0.74382 1.22405 0.97381 1.01203 1.08249 0.92219 1.80257 1.79909 1.78683 0.22753 0.22779 0.22861 0.91882 0.87516 0.72130 0.96890 0.88308 0.61047 1.13232 0.85927 0.94994 0.89416 1.01372 1.16209 1.27062 0.16530 0.31976 0.44711 1.13259 0.85895 0.97979 0.90540 1.21896 1.06132 1.07409 0.34515 0.25607 0.36690 1.13261 0.85889 0.98469 0.90307 0.92349 1.38759 1.03754 0.16795 0.41403 0.34989 1.15948 0.83053 0.89965 0.55528 0.98308 1.01266 0.99457 0.08039 0.16857 0.29063 1.17440 0.81388 0.78021 0.28162 0.78688 0.96309 0.80795 -0.04838 -0.02962 0.16886 1.17432 0.81403 0.75464 0.33769 0.89341 0.91925 0.80568 -0.19811 -0.27931 0.21987 1.17426 0.81390 0.75685 0.37959 0.91665 0.81797 0.87921 -0.08957 -0.05564 0.21831 1.17436 0.81394 0.75237 0.58735 0.90915 0.95963 0.75668 0.21898 0.20280 0.21375 1.17428 0.81407 0.75041 0.50012 0.92938 0.91973 0.80792 0.06460 0.09503 0.25053 1.17439 0.81396 0.75569 0.56276 0.92529 0.94004 0.74885 0.06688 0.11484 0.20313 1.17441 0.81412 0.75097 0.60676 0.85125 0.82438 0.91868 0.14620 0.11648 0.11034 1.17430 0.81409 0.72071 0.87998 0.92206 0.94138 0.79260 0.14689 0.29561 0.10908 1.17439 0.81418 0.72763 0.79451 0.88472 0.93034 0.80790 0.17799 0.25859 0.09139 0.50539 0.20274 0.51434 0.23144 0.51278 0.23003 0.50742 0.23617 0.51352 0.25082 0.50594 0.21945 0.50796 0.21562 0.50691 0.20613 0.49959 0.18569 0.7731 4.4556 1.6447 4.8120 -91.0397 -111.1433 -109.9266 9.4528 -4.5567 10.0795 12.9969 -7.1068 -5.8901 9.4528 -4.5567 10.0795 80.9482 -87.8952 79.4879 2.5070 -38.3797 55.6535 13.8469 -49.7812 18.2468 10.6642 -3513.0157 -1857.6317 -930.0964 33.2656 -209.3565 -125.8046 461.7786 -79.4288 398.8803 -913.4513 -836.4038 -459.0659 206.6828 -17.5697 -46.8567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.4581999999999 AuxInfo=1/0/N:12,11,15,13,10,14,8,9,7,1,2,6,4,5,3/E:(13,14)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,13.1,14.1/rA:24BrClOO1O1NC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4s5;s3;;s6s7;s8s9;s7;s8s11;s3;s2s8;s1s13;s10;s11;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.538509 0.000000 3.527652 6.711188 0.000000 7.242637 6.104622 4.072093 0.000000 5.597524 6.846197 2.677281 2.280578 0.000000 5.966160 5.916512 2.865904 1.296970 1.287010 0.000000 3.934353 5.377568 1.386111 3.643904 2.935663 2.549472 0.000000 5.948028 2.835102 4.255813 4.154817 4.795386 3.774667 2.872091 0.000000 5.186554 4.862455 2.410097 2.367960 2.389701 1.480593 1.429966 2.453463 0.000000 6.057919 3.667978 3.711357 2.760571 3.583136 2.459975 2.472273 1.410387 1.409777 0.000000 3.745700 4.820207 2.484625 4.777334 4.323810 3.820667 1.420285 2.464337 2.439407 2.818219 0.000000 4.872657 3.603335 3.750978 4.972316 5.067111 4.282816 2.455620 1.420379 2.803963 2.427728 1.404627 0.000000 2.973684 7.681833 1.475661 5.473297 4.036474 4.312891 2.503382 5.226694 3.773346 4.956222 2.991741 4.386138 0.000000 7.229813 1.923099 5.752285 5.089896 6.086982 4.984654 4.368806 1.496720 3.826248 2.527834 3.836000 2.540644 6.694589 0.000000 2.025187 8.324266 2.471716 6.457152 4.649387 5.203271 3.513152 6.183210 4.758858 5.947195 3.889905 5.270406 1.523516 7.632259 0.000000 7.046876 3.771180 4.560316 2.407992 3.816014 2.609996 3.446288 2.187543 2.151290 1.094224 3.911871 3.434224 5.888880 2.765385 6.873902 0.000000 3.071288 5.567029 2.761615 5.756830 5.035997 4.722050 2.182557 3.444517 3.437436 3.910181 1.092702 2.159727 2.708643 4.699526 3.413995 5.003972 0.000000 5.156504 3.612066 4.640155 6.042647 6.140132 5.378211 3.440693 2.179142 3.899508 3.422608 2.161121 1.095825 5.042115 2.752152 5.824961 4.347899 2.470495 0.000000 3.934960 8.536220 2.047202 5.602686 4.196461 4.555367 3.212555 5.943016 4.283021 5.531318 3.873735 5.218080 1.107253 7.407942 2.139613 6.373876 3.674611 5.913236 0.000000 3.087339 7.435136 2.153372 5.932434 4.816949 4.843865 2.648038 4.972130 4.017316 4.980169 2.616791 3.938670 1.103885 6.361755 2.199892 5.991297 2.078019 4.418909 1.794271 0.000000 7.515076 2.428016 6.274056 5.996058 6.944639 5.853032 4.905173 2.178110 4.597428 3.413062 4.113876 2.732918 7.030524 1.099104 7.998035 3.761827 4.807622 2.544254 7.747721 6.533349 0.000000 8.098909 2.433081 6.252674 4.828625 6.204658 5.007470 4.908112 2.177876 4.091832 2.696241 4.620147 3.443671 7.308007 1.098730 8.328420 2.506711 5.566039 3.782166 7.918414 7.051260 1.809311 0.000000 2.546994 9.297962 3.413818 7.410294 5.608288 6.187639 4.481662 7.121759 5.763034 6.945955 4.743767 6.121975 2.174897 8.555981 1.101519 7.888475 4.115917 6.579838 2.422612 2.615825 8.840780 9.272172 0.000000 2.549116 8.552027 2.600868 6.209423 4.164915 4.952480 3.762074 6.498571 4.785892 6.060304 4.426199 5.770075 2.175247 7.962397 1.099732 6.881038 4.160368 6.439819 2.576051 3.102063 8.457367 8.584716 1.813345 0.000000 0.4743196 0.2102030 0.1590818 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6216 NPrTT= 30954 LenC2= 5630 LenP2D= 18654. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 5.05D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 170 170 170 170 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1100.90618001412 -1100.89528541731 0.010894596814 -1101.19334835146 -0.298062934149 -1101.19209635385 0.001251997606 -1101.19122126633 0.000875087526 -1101.21920849616 -0.027987229833 -1101.22303959848 -0.003831102322 -1101.22327210087 -0.000232502389 -1101.22328779029 -0.000015689415 -1101.22328890042 -0.000001110130 -1101.22328904470 -0.000000144280 -1101.22328906739 -0.000000022694 -1101.22328906842 -0.000000001030 -1101.22328906856 -0.000000000135 -1101.22328906858 -0.000000000027 -1101.22328907 15 1.089237909623e+03 -4.695938745524e+03 1.450909264690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.04157191e-01 1.75296206e+00 6.47080081e-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 35 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008185537 0.009586014 -0.017259654 -0.013975548 0.016721157 -0.034474527 0.010874232 0.010986259 0.003050943 -0.058746660 -0.079792718 0.001458939 0.095484406 -0.010035127 0.016718172 -0.031900091 0.060867242 -0.013713488 -0.004770212 -0.009142918 0.002877765 -0.002395963 0.003180504 0.002025884 -0.017294669 0.012748401 -0.005230361 0.002963078 -0.013915225 0.002754159 0.006857280 0.003221364 0.002049001 -0.009314591 0.003639970 0.000636802 0.006870617 -0.005811048 0.013303119 -0.006262336 -0.015985364 0.028454944 0.022611362 -0.009804224 0.003965406 0.001820090 0.002040984 0.000128690 -0.001448393 0.000924980 -0.000778394 0.000240751 0.000278488 -0.000271220 0.001288070 0.007114075 -0.007128533 0.004691299 0.002493238 -0.000295941 0.001453057 -0.001140352 -0.003713425 0.004028599 0.003740537 0.001309295 -0.002910061 0.001929497 0.000244411 -0.001978780 0.006154266 0.003888015 0.095484406 0.020357445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1101.25256188596 -1101.25261674920 -0.000054863244 -1101.25260674397 0.000010005226 -1101.25261717115 -0.000010427179 -1101.25261824371 -0.000001072555 -1101.25261833730 -0.000000093587 -1101.25261834842 -0.000000011127 -1101.25261834878 -0.000000000359 -1101.25261834880 -0.000000000014 -1101.25261834885 -0.000000000053 -1101.25261835 10 1.088221819810e+03 -4.632027373230e+03 1.419569354173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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= 15753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.688220 -18.830741 -18.799635 -18.796901 -14.211335 -10.017303 -10.001492 -9.984698 -9.980290 -9.972065 -9.949866 -9.947369 -9.947053 -9.943462 -9.166658 -6.992574 -6.978771 -6.978690 -1.108085 -1.011475 -0.951181 -0.829791 -0.785052 -0.773834 -0.747588 -0.727788 -0.701655 -0.652636 -0.636498 -0.606329 -0.574204 -0.543433 -0.521435 -0.487035 -0.481111 -0.462382 -0.454032 -0.447439 -0.436228 -0.429707 -0.424049 -0.410850 -0.396015 -0.390247 -0.375521 -0.365888 -0.357217 -0.350349 -0.319857 -0.308283 -0.273361 -0.264610 -0.264021 -0.259809 -0.257843 -0.254895 -0.251133 -0.233863 -0.228155 -0.134798 -0.085981 -0.074614 -0.065121 -0.016845 0.006123 0.024874 0.029527 0.043807 0.055017 0.065823 0.086758 0.090259 0.096631 0.109701 0.116243 0.125771 0.131585 0.132915 0.148810 0.149735 0.164719 0.175457 0.190507 0.197895 0.212793 0.224605 0.232676 0.234658 0.253871 0.260466 0.272946 0.276634 0.283179 0.287991 0.294931 0.301100 0.318559 0.329402 0.343171 0.355017 0.359617 0.370437 0.373401 0.377924 0.385111 0.398991 0.404993 0.421790 0.434161 0.441247 0.444875 0.467895 0.484432 0.502447 0.517445 0.527880 0.537665 0.559406 0.569917 0.592014 0.605261 0.611975 0.629129 0.653310 0.669503 0.689058 0.710377 0.715060 0.727369 0.746004 0.766989 0.800067 0.823815 0.839707 0.851075 0.862535 0.891121 0.939147 0.948387 0.953724 0.988042 1.000723 1.014656 1.039649 1.046731 1.074522 1.089181 1.107373 1.141919 1.198042 1.201548 1.256812 1.280448 1.343212 1.421383 1.566091 1.702350 1.759589 5.903061 5.903751 5.921004 6.346352 8.645644 22.233337 22.432022 22.498974 22.542988 22.560988 22.588890 22.633444 22.666190 22.749126 31.334409 41.453311 41.518829 41.548052 217.516548 137.017167 29.115524 29.116658 29.116974 22.047193 15.956468 15.958668 15.953653 15.958058 15.957336 15.955097 15.954528 15.953456 15.953934 21.398588 20.479913 20.497753 20.497857 2.491782 2.538252 2.822564 1.601268 1.379267 1.698787 1.961077 1.658730 1.727002 1.976095 1.862257 1.579829 1.492481 1.857182 1.615594 1.378082 2.208453 1.682250 1.279654 1.300516 2.085313 1.488491 1.396073 1.200122 1.308853 1.423399 1.481356 1.659089 1.369251 1.229195 1.878004 1.833180 1.301251 2.372461 1.029113 0.824888 2.167604 2.313673 2.354112 2.243357 2.152178 2.512222 1.980669 1.331400 1.718530 2.163325 1.993756 0.740504 0.443184 0.422445 2.530578 1.659292 1.396072 1.427920 1.493697 1.345024 1.457085 1.396594 1.449122 1.625283 1.514755 1.634155 1.323109 1.794456 2.377396 1.809726 1.655113 1.840940 1.292330 1.535520 1.470092 1.317620 1.453134 1.587914 1.564737 1.424437 1.215048 1.606085 1.755954 2.123350 2.134000 2.343402 2.141384 2.170130 1.537400 1.721061 1.736630 2.419015 1.660164 1.593370 1.665121 2.000346 1.441344 1.848247 1.987697 2.024400 1.882408 1.862443 2.612639 2.023312 2.823268 2.921694 2.265011 2.890438 2.238167 2.462608 2.561317 2.507838 2.561017 2.999067 2.834639 2.605661 2.415215 2.527072 2.627748 2.608633 2.672359 2.783487 2.772628 2.864861 2.917374 3.024241 2.897763 3.284074 2.851837 2.899998 2.989208 2.592370 2.682294 2.985166 2.613710 2.908626 2.876985 2.762867 2.735658 3.733995 3.087777 4.959586 5.315123 5.407901 16.518298 16.508072 16.549809 3.119771 34.745797 57.409573 57.402897 57.411145 57.403200 57.381286 57.396844 57.390919 57.397264 57.383452 80.066585 105.851396 105.841960 105.839841 561.692211 1.088221819810D+03 PT2593.300S Sat Dec 2 15:22:13 2017 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 Br Cl O O O N C C C C C C C C C H H H H H H H H H 0.033270 -0.008535 -0.214292 -0.199207 -0.159750 0.025164 0.301112 0.558533 0.188469 -0.589017 -0.306073 -0.305834 -0.313581 -0.796691 -0.661637 0.291865 0.254219 0.257199 0.256418 0.235654 0.274607 0.276420 0.286963 0.314723 0.00000 -10.01730 -10.00149 -9.98470 -9.98029 -9.97207 -9.94987 -9.94737 -9.94705 -9.94346 -9.16666 -6.99257 -6.97877 -6.97869 -1.10809 -1.01147 -0.95118 -0.82979 -0.78505 -0.77383 -0.74759 -0.72779 -0.70165 -0.65264 -0.63650 -0.60633 -0.57420 -0.54343 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1.34321 1.42138 1.56609 1.70235 1.75959 5.90306 5.90375 5.92100 6.34635 8.64564 22.23334 22.43202 22.49897 22.54299 22.56099 22.58889 22.63344 22.66619 22.74913 31.33441 41.45331 41.51883 41.54805 217.51655 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.68822 -18.83074 -18.79964 -18.79690 -14.21134 -10.01730 -10.00149 -9.98470 -9.98029 -9.97207 -9.94987 -9.94737 -9.94705 -9.94346 -9.16666 -6.99257 -6.97877 -6.97869 -1.10809 -1.01147 -0.95118 -0.82979 -0.78505 -0.77383 -0.74759 -0.72779 -0.70165 -0.65264 -0.63650 -0.60633 -0.57420 -0.54343 -0.52143 -0.48704 -0.48111 -0.46238 -0.45403 -0.44744 -0.43623 -0.42971 -0.42405 -0.41085 -0.39601 -0.39025 -0.37552 -0.36589 -0.35722 -0.35035 -0.31986 -0.30828 -0.27336 -0.26461 -0.26402 -0.25981 -0.25784 -0.25490 -0.25113 -0.23386 -0.22815 -0.13480 -0.08598 -0.07461 -0.06512 -0.01684 0.00612 0.02487 0.02953 0.04381 0.05502 0.06582 0.08676 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-0.17916 -0.03893 -0.09748 0.19451 0.00645 0.23806 0.56233 -0.09359 0.05556 0.20798 -0.17158 0.05269 -0.03704 -0.18720 0.13019 -0.06418 0.21159 0.06375 -0.00449 -0.13882 0.01153 0.03682 0.09338 0.01737 0.13152 -0.01206 -0.10998 0.03960 -0.07675 0.34037 -0.06025 -0.57332 -0.26006 -0.15582 0.88188 0.65329 0.34630 0.83237 -0.15391 -0.90661 0.09355 0.67896 -0.91675 0.94148 -1.75918 0.02874 1.00510 0.11388 -0.18071 -0.08709 0.13713 0.02422 0.06806 -0.04846 -0.07475 -0.11060 0.16012 -0.00153 0.00017 -0.00127 -0.06176 0.00532 -0.00974 -0.13120 -0.02017 -0.03874 -0.10031 -0.02963 -0.01707 -0.00705 0.00092 0.00075 -0.00278 0.00656 0.00142 0.00088 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.21436 0.76859 1.27175 1.28048 1.10191 0.47606 0.48770 0.33592 0.02049 0.02270 0.02549 0.74384 1.22402 0.97413 1.01244 1.08149 0.93266 1.80073 1.80269 1.78362 0.22827 0.22792 0.22946 0.88868 0.91615 0.67278 0.96973 0.98117 0.60661 1.13231 0.85936 0.94522 0.90191 0.99925 1.15001 1.28626 0.17883 0.32313 0.45257 1.13277 0.85883 0.99091 0.93118 1.15674 1.12707 1.00006 0.35436 0.33242 0.32713 1.13278 0.85879 0.99498 0.92745 0.90067 1.32213 1.05633 0.20639 0.42298 0.35258 1.15966 0.83050 0.89286 0.65112 0.95751 0.98913 0.96218 0.11325 0.18744 0.24751 1.17444 0.81392 0.77749 0.30700 0.77080 0.95226 0.80813 -0.03933 -0.02449 0.17414 1.17435 0.81406 0.75522 0.35758 0.89519 0.90845 0.80004 -0.22070 -0.26283 0.20934 1.17432 0.81393 0.75905 0.38817 0.91983 0.79744 0.87293 -0.12061 -0.07403 0.21532 1.17438 0.81394 0.75551 0.59085 0.91001 0.95517 0.74830 0.15350 0.17521 0.20844 1.17431 0.81410 0.75028 0.51995 0.92558 0.91618 0.79914 0.06127 0.09228 0.25236 1.17442 0.81399 0.75697 0.57374 0.92117 0.93555 0.74238 0.09753 0.13814 0.21373 1.17442 0.81415 0.75022 0.61110 0.85481 0.81200 0.92038 0.11849 0.10945 0.12274 1.17442 0.81407 0.72562 0.88956 0.90015 0.98554 0.71364 0.13837 0.30927 0.12175 1.17445 0.81418 0.73134 0.79269 0.87807 0.93385 0.78292 0.15013 0.25721 0.10717 0.50622 0.20420 0.51176 0.23212 0.51355 0.23898 0.50923 0.23414 0.51191 0.25227 0.51000 0.22057 0.50992 0.21531 0.50713 0.21507 0.50447 0.18288 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 Br Cl O O O N C C C C C C C C C H H H H H H H H H -0.005441 -0.076379 -0.228838 -0.211439 -0.175080 0.008851 0.285631 0.569294 0.253656 -0.485316 -0.305436 -0.367624 -0.287753 -0.772407 -0.622001 0.289583 0.256116 0.247475 0.256637 0.235815 0.269435 0.274771 0.277798 0.312650 0.00000 5.67123523e-01 2.21895746e+00 1.17220365e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4415 5.6400 2.9794 6.5395 -93.9992 -110.7056 -110.8297 5.9876 -1.9472 9.1694 11.1790 -5.5274 -5.6515 5.9876 -1.9472 9.1694 111.9606 -57.3875 91.8672 -6.6109 -11.2491 89.5063 18.6964 -36.4712 21.3763 13.5632 -4228.4163 -1928.2842 -889.9841 -261.3366 -159.2303 -363.8468 436.9453 -2.5086 373.3842 -1007.4032 -948.8075 -479.2946 185.0459 27.9215 -134.3053 0 -1101.2526183 8.658E-9 5.378E-5 8.3112797,-4.1095101,-4.2017696,4.4515977,-1.4477264,6.8172256 C01 [X(C9H9Br1Cl1N1O3)] 0.5671235 2.2189575 1.1722036 @ 0.000004632 0.000001548 -0.000019102 0.000001026 0.000022508 -0.000024337 0.000027019 0.000055546 -0.000037214 -0.000014130 -0.000070002 0.000011679 0.000006181 -0.000069848 -0.000038145 -0.000056072 0.000160780 0.000042696 -0.000078034 0.000028562 -0.000091012 0.000003359 -0.000064034 0.000044245 0.000111597 -0.000273670 0.000034651 -0.000065297 0.000156947 -0.000020606 0.000034848 0.000016970 0.000015034 0.000004396 0.000035659 -0.000029970 0.000022950 0.000019298 0.000004573 -0.000023769 0.000015788 -0.000006545 -0.000007184 -0.000045524 0.000101440 0.000005697 0.000003018 0.000010032 0.000006230 -0.000003891 0.000004968 -0.000000242 0.000005338 0.000011443 0.000015559 0.000003958 -0.000007198 0.000000478 0.000002867 0.000016326 -0.000004886 -0.000004478 0.000007694 0.000012839 0.000006787 0.000001666 -0.000006752 0.000003151 -0.000015140 -0.000000444 -0.000007277 -0.000017176 285.4581999999999 AuxInfo=1/0/N:12,11,15,13,10,14,8,9,7,1,2,6,4,5,3/E:(13,14)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,13.1,14.1/rA:24BrClOO1O1NC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4s5;s3;;s6s7;s8s9;s7;s8s11;s3;s2s8;s1s13;s10;s11;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000224193 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9BrClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.4581999999999 0 1 AuxInfo=1/0/N:12,11,15,13,10,14,8,9,7,1,2,6,4,5,3/E:(13,14)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,13.1,14.1/rA:24BrClOO1O1NC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4s5;s3;;s6s7;s8s9;s7;s8s11;s3;s2s8;s1s13;s10;s11;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3312.inp" -scrdir="/scratch/" chk=000224193-Freq.chk nprocshared=4 mem=7GB #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 000224193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000312 0.000071 0.103252 0.028628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.686662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1022.9835908237 177 403 177 59 59 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 24 24 24 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 0 285.4581999999999 AuxInfo=1/0/N:12,11,15,13,10,14,8,9,7,1,2,6,4,5,3/E:(13,14)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,13.1,14.1/rA:24BrClOO1O1NC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4s5;s3;;s6s7;s8s9;s7;s8s11;s3;s2s8;s1s13;s10;s11;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.538509 0.000000 3.527652 6.711188 0.000000 7.242637 6.104622 4.072093 0.000000 5.597525 6.846197 2.677282 2.280578 0.000000 5.966159 5.916512 2.865903 1.296970 1.287009 0.000000 3.934353 5.377568 1.386111 3.643905 2.935663 2.549471 0.000000 5.948027 2.835102 4.255812 4.154817 4.795386 3.774667 2.872091 0.000000 5.186553 4.862455 2.410097 2.367960 2.389700 1.480592 1.429966 2.453464 0.000000 6.057919 3.667978 3.711357 2.760572 3.583137 2.459976 2.472273 1.410388 1.409777 0.000000 3.745700 4.820207 2.484624 4.777334 4.323810 3.820666 1.420284 2.464336 2.439407 2.818219 0.000000 4.872658 3.603335 3.750978 4.972317 5.067112 4.282816 2.455621 1.420379 2.803963 2.427729 1.404628 0.000000 2.973684 7.681833 1.475661 5.473297 4.036474 4.312890 2.503382 5.226693 3.773346 4.956223 2.991742 4.386139 0.000000 7.229813 1.923099 5.752285 5.089896 6.086982 4.984654 4.368806 1.496720 3.826248 2.527833 3.836000 2.540643 6.694589 0.000000 2.025187 8.324266 2.471716 6.457151 4.649387 5.203271 3.513152 6.183210 4.758857 5.947196 3.889905 5.270406 1.523516 7.632258 0.000000 7.046876 3.771180 4.560316 2.407993 3.816014 2.609996 3.446288 2.187543 2.151291 1.094223 3.911871 3.434224 5.888880 2.765385 6.873902 0.000000 3.071288 5.567029 2.761614 5.756830 5.035997 4.722050 2.182557 3.444516 3.437435 3.910182 1.092702 2.159727 2.708643 4.699526 3.413995 5.003972 0.000000 5.156504 3.612066 4.640154 6.042647 6.140131 5.378210 3.440692 2.179142 3.899508 3.422608 2.161120 1.095824 5.042114 2.752152 5.824961 4.347899 2.470495 0.000000 3.934960 8.536220 2.047202 5.602686 4.196460 4.555366 3.212555 5.943015 4.283020 5.531318 3.873736 5.218080 1.107253 7.407941 2.139613 6.373876 3.674611 5.913236 0.000000 3.087339 7.435135 2.153371 5.932433 4.816949 4.843864 2.648037 4.972129 4.017315 4.980168 2.616791 3.938670 1.103885 6.361754 2.199892 5.991297 2.078019 4.418909 1.794271 0.000000 7.515076 2.428016 6.274056 5.996058 6.944639 5.853032 4.905174 2.178110 4.597429 3.413062 4.113877 2.732918 7.030525 1.099103 7.998036 3.761827 4.807622 2.544255 7.747722 6.533349 0.000000 8.098909 2.433081 6.252674 4.828626 6.204658 5.007470 4.908112 2.177876 4.091832 2.696240 4.620146 3.443670 7.308007 1.098729 8.328420 2.506711 5.566038 3.782165 7.918413 7.051259 1.809311 0.000000 2.546994 9.297962 3.413818 7.410294 5.608288 6.187638 4.481662 7.121759 5.763033 6.945956 4.743768 6.121976 2.174898 8.555980 1.101519 7.888476 4.115917 6.579838 2.422612 2.615826 8.840781 9.272172 0.000000 2.549116 8.552028 2.600868 6.209423 4.164916 4.952480 3.762075 6.498571 4.785892 6.060305 4.426200 5.770076 2.175248 7.962397 1.099732 6.881038 4.160368 6.439819 2.576052 3.102063 8.457367 8.584716 1.813346 0.000000 C9H9BrClNO3 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 0 285.4581999999999 AuxInfo=1/0/N:12,11,15,13,10,14,8,9,7,1,2,6,4,5,3/E:(13,14)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,13.1,14.1/rA:24BrClOO1O1NC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4s5;s3;;s6s7;s8s9;s7;s8s11;s3;s2s8;s1s13;s10;s11;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4743196 0.2102030 0.1590819 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= 6216 NPrTT= 30954 LenC2= 5630 LenP2D= 18654. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 5.05D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1100.91886039101 -1100.83254732459 0.086313066421 -1101.21571976182 -0.383172437234 -1101.22906562286 -0.013345861038 -1101.24460258129 -0.015536958431 -1101.24816714510 -0.003564563809 -1101.25235963864 -0.004192493542 -1101.25260363477 -0.000243996125 -1101.25261235287 -0.000008718102 -1101.25261395953 -0.000001606661 -1101.25261406633 -0.000000106798 -1101.25261409470 -0.000000028374 -1101.25261409617 -0.000000001472 -1101.25261409624 -0.000000000064 -1101.25261409628 -0.000000000045 -1101.25261410 15 1.088221956056e+03 -4.632027773637e+03 1.419569612661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127021165. IVT= 114997 IEndB= 114997 NGot= 939524096 MDV= 815322719 LenX= 815322719 LenY= 815290949 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523675 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126913587. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 74 vectors produced by pass 0 Test12= 9.28D-15 1.33D-09 XBig12= 4.78D+02 1.00D+01. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.28D-15 1.33D-09 XBig12= 8.51D+02 1.12D+01. 72 vectors produced by pass 2 Test12= 9.28D-15 1.33D-09 XBig12= 1.64D+00 1.23D-01. 72 vectors produced by pass 3 Test12= 9.28D-15 1.33D-09 XBig12= 1.82D-03 3.42D-03. 58 vectors produced by pass 4 Test12= 9.28D-15 1.33D-09 XBig12= 3.38D-07 5.02D-05. 10 vectors produced by pass 5 Test12= 9.28D-15 1.33D-09 XBig12= 1.91D-11 4.76D-07. 3 vectors produced by pass 6 Test12= 9.28D-15 1.33D-09 XBig12= 4.33D-15 8.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.675 -18.167 164.538 -6.853 -3.343 93.420 372.685 -31.305 331.217 0.960 -17.254 170.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1212.900S Sat Dec 2 15:30:04 2017 -100.68821 -18.83073 -18.79963 -18.79690 -14.21134 -10.01730 -10.00149 -9.98469 -9.98029 -9.97206 -9.94986 -9.94737 -9.94705 -9.94346 -9.16665 -6.99256 -6.97876 -6.97868 -1.10808 -1.01147 -0.95118 -0.82979 -0.78505 -0.77384 -0.74759 -0.72779 -0.70166 -0.65263 -0.63650 -0.60633 -0.57420 -0.54343 -0.52143 -0.48703 -0.48111 -0.46238 -0.45403 -0.44744 -0.43623 -0.42971 -0.42405 -0.41085 -0.39601 -0.39024 -0.37552 -0.36589 -0.35722 -0.35035 -0.31985 -0.30828 -0.27336 -0.26461 -0.26404 -0.25983 -0.25784 -0.25489 -0.25113 -0.23386 -0.22815 -0.13480 -0.08598 -0.07462 -0.06511 -0.01684 0.00613 0.02488 0.02954 0.04380 0.05502 0.06583 0.08677 0.09026 0.09663 0.10970 0.11625 0.12577 0.13158 0.13292 0.14881 0.14974 0.16471 0.17546 0.19051 0.19790 0.21279 0.22463 0.23268 0.23464 0.25388 0.26048 0.27298 0.27663 0.28317 0.28803 0.29494 0.30112 0.31856 0.32937 0.34318 0.35504 0.35964 0.37047 0.37342 0.37794 0.38513 0.39902 0.40502 0.42178 0.43418 0.44124 0.44483 0.46789 0.48445 0.50243 0.51749 0.52787 0.53768 0.55940 0.56991 0.59202 0.60529 0.61197 0.62910 0.65329 0.66951 0.68907 0.71038 0.71509 0.72739 0.74601 0.76700 0.80006 0.82382 0.83972 0.85108 0.86254 0.89112 0.93916 0.94838 0.95371 0.98804 1.00072 1.01466 1.03968 1.04673 1.07451 1.08918 1.10738 1.14191 1.19803 1.20155 1.25683 1.28045 1.34321 1.42138 1.56610 1.70237 1.75959 5.90306 5.90376 5.92103 6.34632 8.64565 22.23334 22.43203 22.49898 22.54299 22.56100 22.58890 22.63345 22.66619 22.74913 31.33441 41.45331 41.51883 41.54805 217.51656 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 Br Cl O O O N C C C C C C C C C H H H H H H H H H -0.005433 -0.076390 -0.228855 -0.211449 -0.175068 0.008819 0.285594 0.569507 0.253661 -0.485356 -0.305479 -0.367656 -0.287664 -0.772431 -0.621961 0.289566 0.256126 0.247478 0.256627 0.235775 0.269425 0.274752 0.277785 0.312629 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 Cl O O O N C C C C C C C C C -0.005433 -0.076390 -0.228855 -0.211449 -0.175068 0.008819 0.285594 0.569507 0.253661 -0.195790 -0.049353 -0.120178 0.204738 -0.228254 -0.031548 0.00000 -1.15064615e+00 -8.54966101e-01 2.13666549e+00 1.85675191e+02 -1.81672271e+01 1.64537614e+02 -6.85290822e+00 -3.34317882e+00 9.34201368e+01 -8.3084 -6.4758 -0.0004 0.0001 0.0017 7.6827 17.6934 27.8773 36.9713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3442 27.8550 36.1533 43.0329 73.4087 93.3698 122.6245 142.8468 191.5033 198.0657 267.8585 328.5272 336.3489 350.2745 375.9815 419.7970 442.7599 481.1077 530.7338 540.3714 573.5872 629.8299 658.2281 687.4539 716.1029 738.6148 752.5851 825.4012 842.6695 892.8418 919.1448 932.6865 939.2400 960.4374 972.7060 1058.0775 1070.1649 1117.9880 1158.9091 1174.8885 1201.1184 1215.9482 1229.7326 1243.7480 1247.8293 1282.5230 1295.0782 1358.6754 1363.7340 1382.3175 1420.2430 1423.3723 1460.2672 1466.8658 1495.4524 1570.6129 1620.5768 3000.7216 3058.4322 3067.7360 3073.7537 3141.8663 3148.7292 3148.9987 3167.3165 3176.9135 12.6356 10.8959 7.8671 15.6723 9.0296 5.0297 5.7630 5.5001 6.7433 4.8059 2.9032 3.2108 8.2962 5.2376 5.7505 3.5074 3.3918 4.3841 3.8737 5.4086 5.6574 5.2562 7.2880 5.0340 4.6062 4.8465 8.5764 1.4704 2.1680 2.0667 1.7617 1.9612 2.7497 1.3597 1.9763 2.6905 2.7260 1.1242 1.2862 1.3100 4.9162 1.4431 2.0444 1.4962 1.5519 1.6876 1.3376 1.4630 4.5846 5.3598 4.5825 1.1086 1.1235 1.0902 3.0241 7.4459 6.8049 1.0597 1.0613 1.0579 1.1003 1.0906 1.1110 1.1092 1.0923 1.0943 0.0020 0.0050 0.0061 0.0171 0.0287 0.0258 0.0511 0.0661 0.1457 0.1111 0.1227 0.2042 0.5530 0.3786 0.4789 0.3642 0.3918 0.5979 0.6429 0.9305 1.0966 1.2285 1.8604 1.4017 1.3917 1.5578 2.8620 0.5902 0.9071 0.9707 0.8769 1.0052 1.4292 0.7390 1.1017 1.7747 1.8394 0.8279 1.0177 1.0654 4.1788 1.2572 1.8215 1.3637 1.4238 1.6355 1.3218 1.5912 5.0235 6.0341 5.4460 1.3234 1.4116 1.3821 3.9847 10.8220 10.5296 5.6219 5.8491 5.8656 6.1250 6.3432 6.4901 6.4803 6.4561 6.5075 0.2852 1.9780 1.4425 1.1950 2.4045 3.4819 1.4050 1.0803 2.4134 5.2191 1.7714 2.9147 3.9622 1.5128 1.0928 6.7333 6.1819 11.4193 16.1648 51.9541 13.0402 54.0953 10.3388 10.0595 2.8288 7.1488 16.2022 31.2850 1.4370 13.9955 5.5471 21.9434 44.7461 0.4350 35.3955 1.0337 45.0433 1.0545 4.8924 39.3455 256.1046 50.8395 48.6298 142.8776 66.5169 8.1259 82.1700 28.8244 68.6465 35.7128 12.1882 14.5163 7.0598 13.3082 143.9655 24.3277 98.8641 30.8346 14.3547 19.1174 11.5900 4.8999 4.0123 3.4840 1.4851 4.6843 35 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.19 0.04 -0.10 -0.24 -0.26 0.05 -0.03 0.03 0.21 -0.11 0.03 -0.15 -0.19 0.01 0.08 -0.12 0.03 -0.02 -0.02 0.04 0.12 0.01 0.08 -0.04 -0.06 0.05 0.02 -0.05 0.06 -0.07 0.04 0.05 0.14 0.05 0.08 0.07 -0.03 -0.07 0.14 0.02 0.11 -0.12 0.03 -0.06 0.07 -0.08 0.07 -0.15 0.07 0.04 0.22 0.09 0.09 0.09 -0.09 -0.11 0.18 -0.02 -0.10 0.10 0.17 0.29 0.02 0.02 0.12 -0.43 0.02 -0.18 0.04 0.00 0.02 0.13 0.05 0.12 -0.06 0.10 0.22 -0.09 -0.01 -0.02 0.18 -0.08 -0.15 -0.19 -0.06 -0.27 -0.17 -0.06 -0.18 -0.12 -0.03 -0.07 0.13 -0.04 -0.10 0.10 -0.04 -0.12 0.02 -0.05 -0.13 0.02 -0.03 -0.04 0.20 -0.04 -0.05 0.18 -0.03 -0.01 0.13 -0.05 -0.10 0.09 -0.01 0.04 0.09 -0.05 -0.17 -0.06 -0.03 -0.01 0.28 -0.04 -0.03 0.24 -0.02 -0.02 0.16 -0.07 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