Gaussian 09 GINC-KIMIK2034 CBGUSER 000240576 EM64L-G09RevD.01 25-Jan-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 244.1115999999999 0 1 AuxInfo=1/0/N:10,11,9,7,6,8,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18BrSSN2N2C3C3C3C3CCHHHHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s5s7;s2;s3;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1474.inp" -scrdir="/scratch/" chk=000240576.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 000240576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 6 7 9 10 10 10 11 11 11 7 6 10 8 11 6 8 8 9 7 9 12 13 14 15 16 17 18 1.8867 1.7516 1.8004 1.7499 1.7991 1.3637 1.3627 1.37 1.3541 1.4074 1.4126 1.1011 1.098 1.0985 1.0985 1.0983 1.0983 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 6 8 2 2 4 1 1 6 3 3 4 5 5 7 2 2 2 13 13 14 3 3 3 16 16 17 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 8 9 4 7 7 6 9 9 4 5 5 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 105.0201 104.0139 117.2674 116.5141 116.1509 122.6085 121.2406 124.6584 117.9428 117.3988 120.0123 114.5743 125.4134 122.1656 116.2836 121.5509 107.5798 111.9393 111.9386 108.9194 108.9204 107.4796 112.0653 112.0828 107.7225 107.4356 108.7348 108.7149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 11 11 8 8 8 8 8 6 6 9 9 8 8 2 2 4 4 1 1 6 6 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 6 6 10 10 10 8 8 11 11 11 6 6 8 8 8 8 9 9 7 7 7 7 9 9 9 9 4 7 13 14 15 4 5 16 17 18 2 7 3 5 3 4 7 12 1 9 1 9 5 12 5 12 0.0246 -179.9638 -179.9619 60.4149 -60.3378 0.0381 -179.9794 60.4091 -60.4791 179.972 -179.9915 -0.0029 179.9829 0.0024 -179.9798 0.0016 -0.005 179.994 -0.0138 179.9875 179.9984 -0.0003 -179.9943 0.0067 0.0045 -179.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 108 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 18 18 18 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= 3828 NPrTT= 18190 LenC2= 3601 LenP2D= 11850. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 1.77D-03 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00365 0.00382 0.01011 0.01033 0.01810 0.01853 0.01956 0.02007 0.02041 0.02145 0.02158 0.09880 0.09938 0.10375 0.10410 0.10432 0.15978 0.16000 0.16000 0.16000 0.16005 0.16188 0.19124 0.20916 0.23787 0.24823 0.25000 0.25000 0.25000 0.25030 0.25592 0.26086 0.26987 0.30012 0.30673 0.33580 0.33830 0.33850 0.33868 0.33889 0.33957 0.33983 0.42011 0.43694 0.49173 0.50117 0.51752 0.54867 RFO step: Lambda=-5.72586222D-06. 1 2 3 0.00299914 0.00000550 0.00000000 0.00000301 0.00000202 0.00000202 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.68153 3.42957 3.55144 3.42878 3.54979 2.57446 2.57401 2.58437 2.57579 2.68739 2.66645 2.06819 2.08088 2.07649 2.07635 2.07707 2.07700 2.08129 1.74550 1.75883 2.05793 2.01913 2.08491 2.10387 2.09440 2.13007 2.09511 2.05800 2.08775 1.99391 2.20153 2.13538 2.03965 2.10815 1.83530 1.91799 1.91839 1.93495 1.93504 1.92058 1.92017 1.91996 1.83888 1.92085 1.93124 1.93133 0.00265 -3.13930 3.14058 1.05722 -1.05893 0.00057 -3.13942 1.06170 -1.05721 -3.13935 -3.14136 0.00060 -3.14028 -0.00050 3.14026 0.00039 -0.00041 3.14118 -0.00007 3.14133 3.14116 -0.00063 -3.14124 0.00036 0.00054 -3.14104 -0.00056 -0.00068 0.00041 -0.00069 0.00030 -0.00039 0.00014 -0.00049 0.00023 0.00022 -0.00013 0.00004 -0.00010 -0.00009 -0.00009 -0.00006 -0.00006 -0.00013 0.00030 -0.00020 -0.00008 0.00005 -0.00024 0.00008 0.00016 0.00026 -0.00010 -0.00016 -0.00016 0.00010 0.00006 -0.00003 -0.00021 0.00025 -0.00011 -0.00014 -0.00017 0.00014 0.00014 0.00013 -0.00011 -0.00009 -0.00009 0.00010 0.00009 0.00008 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00004 0.00005 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00086 0.00033 0.00211 0.00093 0.00195 -0.00051 -0.00004 -0.00068 0.00068 -0.00022 -0.00031 0.00004 -0.00036 -0.00028 -0.00028 -0.00035 -0.00035 -0.00032 -0.00029 0.00010 0.00033 0.00012 -0.00009 0.00004 0.00005 -0.00024 0.00032 -0.00009 0.00036 -0.00007 -0.00029 -0.00012 -0.00032 0.00044 -0.00049 -0.00124 -0.00127 0.00086 0.00088 0.00116 -0.00112 -0.00110 -0.00051 0.00102 0.00082 0.00080 -0.00033 -0.00038 0.00011 0.00001 0.00020 0.00009 0.00048 -0.00011 0.00007 -0.00002 0.00005 0.00011 0.00022 -0.00022 -0.00023 0.00018 -0.00004 0.00000 -0.00002 0.00007 -0.00007 0.00002 0.00004 -0.00001 -0.00005 -0.00010 -0.00226 -0.00233 0.00102 -0.00272 0.00067 -0.00049 0.00033 -0.00072 0.00013 0.00083 -0.00009 0.00004 -0.00010 -0.00013 -0.00012 0.00004 0.00005 -0.00022 0.00119 -0.00122 -0.00058 0.00008 -0.00077 0.00015 0.00062 0.00113 -0.00053 -0.00060 -0.00092 0.00054 0.00039 0.00009 -0.00140 0.00130 -0.00063 -0.00034 -0.00053 0.00063 0.00063 0.00019 -0.00016 -0.00001 -0.00046 0.00024 0.00021 0.00014 0.00056 0.00118 0.00093 0.00072 0.00104 0.00114 -0.00422 -0.00122 -0.00142 -0.00131 -0.00057 -0.00118 -0.00344 0.00262 0.00344 -0.00234 0.00069 0.00069 -0.00027 -0.00086 0.00035 -0.00024 -0.00008 -0.00008 0.00049 0.00049 -0.00311 -0.00200 0.00313 -0.00179 0.00262 -0.00100 0.00030 -0.00139 0.00081 0.00061 -0.00040 0.00008 -0.00046 -0.00041 -0.00041 -0.00031 -0.00030 -0.00054 0.00090 -0.00112 -0.00025 0.00021 -0.00086 0.00020 0.00066 0.00089 -0.00021 -0.00069 -0.00057 0.00047 0.00010 -0.00003 -0.00172 0.00174 -0.00113 -0.00158 -0.00181 0.00148 0.00150 0.00134 -0.00128 -0.00111 -0.00097 0.00126 0.00103 0.00094 0.00023 0.00079 0.00103 0.00073 0.00124 0.00123 -0.00374 -0.00133 -0.00135 -0.00133 -0.00052 -0.00108 -0.00322 0.00240 0.00320 -0.00216 0.00065 0.00069 -0.00029 -0.00079 0.00027 -0.00022 -0.00004 -0.00009 0.00044 0.00039 3.67842 3.42757 3.55457 3.42699 3.55240 2.57345 2.57430 2.58298 2.57660 2.68799 2.66605 2.06827 2.08042 2.07608 2.07595 2.07676 2.07670 2.08075 1.74640 1.75771 2.05767 2.01934 2.08405 2.10407 2.09506 2.13096 2.09491 2.05732 2.08718 1.99438 2.20162 2.13535 2.03794 2.10989 1.83417 1.91641 1.91658 1.93643 1.93654 1.92193 1.91889 1.91885 1.83791 1.92211 1.93227 1.93227 0.00288 -3.13851 -3.14157 1.05795 -1.05770 0.00180 3.14002 1.06036 -1.05857 -3.14069 3.14131 -0.00048 3.13969 0.00190 -3.13972 -0.00176 0.00024 -3.14132 -0.00036 3.14054 3.14143 -0.00085 -3.14128 0.00027 0.00098 -3.14065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000690 0.000196 0.008691 0.003001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.524346e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 4 5 5 6 7 9 10 10 10 11 11 11 7 6 10 8 11 6 8 8 9 7 9 12 13 14 15 16 17 18 1.9482 1.8149 1.8793 1.8144 1.8785 1.3623 1.3621 1.3676 1.363 1.4221 1.411 1.0944 1.1012 1.0988 1.0988 1.0991 1.0991 1.1014 -DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 8 6 8 2 2 4 1 1 6 3 3 4 5 5 7 2 2 2 13 13 14 3 3 3 16 16 17 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 8 9 4 7 7 6 9 9 4 5 5 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 100.01 100.7733 117.9107 115.6877 119.4566 120.5431 120.0003 122.044 120.0411 117.9149 119.6191 114.2427 126.1381 122.3483 116.8636 120.7881 105.155 109.893 109.9156 110.8645 110.8694 110.0412 110.0177 110.0055 105.3602 110.0565 110.6517 110.6573 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 10 10 6 6 6 11 11 8 8 8 8 8 6 6 9 9 8 8 2 2 4 4 1 1 6 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 6 6 10 10 10 8 8 11 11 11 6 6 8 8 8 8 9 9 7 7 7 7 9 9 9 4 7 13 14 15 4 5 16 17 18 2 7 3 5 3 4 7 12 1 9 1 9 5 12 5 0.152 -179.8688 -180.0578 60.5744 -60.6724 0.0327 180.1246 60.8307 -60.5739 -179.8718 180.0136 0.0342 180.0753 -0.0285 -180.0765 0.0225 -0.0235 -180.0239 -0.004 179.9848 179.9751 -0.0361 -179.9798 0.0206 0.0312 -DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1115999999999 AuxInfo=1/0/N:10,11,9,7,6,8,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18BrSSN2N2C3C3C3C3CCHHHHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s5s7;s2;s3;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.425099 0.000000 6.349186 5.342633 0.000000 4.188912 2.652055 2.702754 0.000000 4.125354 4.533113 2.633133 2.428534 0.000000 2.925788 1.751644 3.954039 1.363670 2.783027 0.000000 1.886668 2.775964 4.466783 2.414754 2.421912 1.407380 0.000000 4.602409 3.919987 1.749938 1.362728 1.370040 2.327954 2.717922 0.000000 2.837685 4.056989 3.893600 2.766066 1.354142 2.409510 1.412561 2.316706 0.000000 5.177765 1.800380 5.134540 2.865862 5.243812 2.818547 4.172848 4.210122 5.199279 0.000000 7.085749 5.155402 1.799146 2.922481 4.067116 4.276131 5.244644 2.797145 5.109545 4.348362 0.000000 2.963692 4.969821 4.722151 3.866522 2.089653 3.425946 2.198972 3.304114 1.101105 6.241416 6.094581 0.000000 5.779542 2.375104 6.204496 3.956537 6.310470 3.766530 5.043345 5.305898 6.174844 1.098005 5.294287 7.182176 0.000000 5.587622 2.434298 4.759790 2.797003 5.156047 3.049446 4.409035 4.033954 5.277901 1.098469 3.861710 6.340900 1.787285 0.000000 5.587887 2.434311 4.758292 2.795564 5.155137 3.048786 4.408763 4.032634 5.277419 1.098500 3.859444 6.340607 1.787322 1.771502 0.000000 6.951418 4.786422 2.434726 2.848776 4.328221 4.107595 5.182980 3.026199 5.224800 3.865761 1.098323 6.247397 4.760289 3.619250 3.153663 0.000000 6.952315 4.786805 2.434965 2.849489 4.329180 4.108344 5.183871 3.027074 5.225762 3.865265 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0.00011 -0.01173 0.00022 -0.05711 0.00341 0.00029 0.15394 -0.00953 -0.12713 0.09239 -0.09169 -0.14213 0.07845 0.13484 0.23928 0.12874 0.02738 -0.50480 -0.04502 -0.86315 -0.18607 0.00126 0.74353 0.60339 -0.39897 -0.03313 -0.05265 -0.00001 0.00001 0.00749 0.00058 -0.00178 0.00003 0.01610 0.00091 -0.00754 0.00008 -0.00113 0.01308 -0.00058 0.01434 -0.00163 0.00146 -0.00139 0.00350 0.00072 0.00010 -0.00008 -0.00109 0.00062 0.00011 0.00047 -0.00048 0.00018 -0.00006 0.00304 0.00133 -0.00098 -0.00012 -0.00029 -0.00040 0.00000 -0.00002 0.00000 -0.00437 -0.00318 0.00442 0.00199 -0.00337 0.00273 0.00754 -0.00385 -0.01364 0.02535 -0.00253 0.01182 0.03256 0.00012 0.02535 -0.08191 -0.00008 0.00000 0.09658 0.15574 -0.00002 -0.01735 0.00004 -0.04849 -0.00518 0.01375 0.00002 0.00006 -0.05887 0.00008 0.00004 -0.00005 -0.03206 -0.08208 0.01129 0.12613 0.00009 -0.24536 -0.03438 0.09538 0.00094 -0.82438 -0.74893 -0.34973 -0.00420 1.15455 0.99256 -0.00464 -0.74476 0.06940 -0.55591 -0.00121 -0.20182 0.18221 -0.00124 -0.01273 0.00066 0.31062 -0.71153 0.00136 -0.02220 0.09791 -0.00261 1.17517 0.32984 0.83310 -0.44942 0.20298 -0.00114 0.34772 -0.00245 -0.63713 -0.37154 -0.05223 -0.23371 0.00700 -0.74410 0.00146 0.46584 -0.00872 -0.32752 -0.36659 0.00123 0.36076 -0.51879 -0.57612 0.37460 -0.11656 0.86180 0.08224 0.25261 -0.73761 -0.66367 -0.05435 0.99677 -0.18360 2.06611 0.23398 -0.00119 -1.12279 -1.09718 0.99877 0.00040 0.47801 0.00007 -0.00002 -0.01661 0.02077 0.01921 0.01148 -0.02512 0.12761 0.04948 -0.00720 -0.00280 -0.08476 0.01344 -0.10825 0.02677 -0.01718 0.04853 0.00104 -0.02747 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21404 0.80192 0.92921 1.38339 1.35869 0.15925 0.51359 0.53314 0.00579 0.02240 0.02025 0.74103 1.22737 0.97743 1.00744 1.08614 0.81282 1.79832 1.78945 1.80952 0.21030 0.21171 0.20899 0.70740 0.59370 0.84353 0.51688 0.23924 0.88365 0.74104 1.22736 0.97752 1.00754 1.09273 0.80052 1.79143 1.79582 1.80975 0.21144 0.21052 0.20895 0.61740 0.67838 0.84645 0.31627 0.42171 0.88466 1.15967 0.83035 0.87721 0.73910 0.97169 1.08434 0.89593 -0.03189 0.12907 0.30522 1.15974 0.83034 0.88916 0.72989 0.96789 1.09870 0.86586 -0.04981 0.18779 0.28487 1.17435 0.81396 0.75923 0.57702 0.88446 0.91487 0.79631 0.02750 0.02776 0.23684 1.17435 0.81405 0.73864 0.62897 0.79771 0.93070 0.86750 -0.08288 -0.05248 0.28124 1.17437 0.81421 0.77703 0.51968 0.90593 0.87351 0.79954 0.04676 0.27720 0.24307 1.17446 0.81406 0.77519 0.46185 0.87818 0.95537 0.74065 0.09862 0.15885 0.18870 1.17419 0.81433 0.72780 0.81013 0.87963 0.88860 0.97026 0.14255 0.19106 0.26156 1.17418 0.81435 0.72557 0.81159 0.93946 0.83617 0.96651 0.21793 0.12019 0.26311 0.50913 0.22391 0.50504 0.23682 0.50529 0.21581 0.50527 0.21582 0.50611 0.21998 0.50611 0.21998 0.50572 0.23733 1.1899 -3.2836 -0.0535 3.4929 -85.9633 -84.2326 -90.3522 -10.3833 -0.2917 0.9486 0.8861 2.6168 -3.5029 -10.3833 -0.2917 0.9486 81.5772 -23.8500 9.7363 4.6025 -2.3599 1.4305 20.6579 3.3586 4.6871 1.2667 -2494.7385 -1259.0216 -139.6196 -113.4497 81.0004 -72.7948 13.7523 108.1263 13.4239 -704.4744 -491.3251 -261.1266 8.7873 36.8048 -21.8220 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1115999999999 AuxInfo=1/0/N:10,11,9,7,6,8,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18BrSSN2N2C3C3C3C3CCHHHHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s5s7;s2;s3;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.379187 0.000000 6.471710 5.495552 0.000000 4.225626 2.753434 2.755074 0.000000 4.214434 4.622897 2.683321 2.433669 0.000000 2.959341 1.814851 4.015623 1.362345 2.808084 0.000000 1.948181 2.817664 4.524700 2.411594 2.430446 1.422105 0.000000 4.658958 4.014500 1.814433 1.362105 1.367589 2.334214 2.711142 0.000000 2.922114 4.114034 3.952075 2.764682 1.363049 2.427388 1.411025 2.311761 0.000000 5.192067 1.879342 5.182464 2.888934 5.275959 2.830426 4.202678 4.231589 5.227805 0.000000 7.129181 5.209680 1.878466 2.914753 4.123064 4.258729 5.251608 2.845173 5.148018 4.270573 0.000000 3.039568 5.000060 4.781467 3.858856 2.098539 3.432175 2.183966 3.298948 1.094438 6.259425 6.141967 0.000000 5.782223 2.413814 6.254223 3.982020 6.345512 3.779767 5.075913 5.330173 6.205747 1.101153 5.213665 7.201680 0.000000 5.552309 2.478851 4.780969 2.778511 5.138664 3.007567 4.379618 4.016094 5.250052 1.098831 3.783976 6.302256 1.811590 0.000000 5.555125 2.479108 4.779372 2.778172 5.140293 3.008798 4.381919 4.016604 5.252485 1.098758 3.778248 6.305207 1.811584 1.800612 0.000000 6.940235 4.816647 2.479975 2.812516 4.330975 4.053499 5.143690 3.029435 5.208903 3.790071 1.099138 6.234530 4.688890 3.566453 3.070384 0.000000 6.938270 4.812141 2.479782 2.808121 4.329933 4.049814 5.141450 3.026861 5.207578 3.781717 1.099102 6.233716 4.680755 3.068069 3.550719 1.801315 0.000000 8.208304 6.284026 2.416132 4.007280 4.974461 5.356901 6.311858 3.793150 6.102920 5.221310 1.101371 7.047899 6.090395 4.692318 4.687241 1.809701 1.809733 0.000000 0.9828534 0.3501023 0.2590127 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= 139 139 139 139 139 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3828 NPrTT= 18190 LenC2= 3596 LenP2D= 11794. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 1.93D-03 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 139 139 139 139 139 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1150.99921056675 -1151.00411569871 -0.004905131965 -1151.17045128927 -0.166335590554 -1151.16930641090 0.001144878368 -1151.19499374872 -0.025687337820 -1151.19659632088 -0.001602572164 -1151.19673813153 -0.000141810645 -1151.19675237036 -0.000014238829 -1151.19675351685 -0.000001146492 -1151.19675378671 -0.000000269863 -1151.19675381179 -0.000000025078 -1151.19675381238 -0.000000000590 -1151.19675381249 -0.000000000113 -1151.19675381250 -0.000000000008 -1151.19675381 14 1.139121040968e+03 -4.190282179128e+03 1.161275604223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626560. IVT= 79921 IEndB= 79921 NGot= 939524096 MDV= 889329110 LenX= 889329110 LenY= 889308788 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.68123556e-01 -1.29186931e+00 -2.10390805e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.022619156 -0.003982010 0.001894021 -0.044811311 -0.009994459 0.003785649 0.020155002 0.031866822 -0.002073115 0.005331635 0.006904029 -0.000548578 0.005864474 0.003880629 -0.000537465 0.018914019 0.001465328 -0.001538362 0.010916244 0.012495633 -0.001065840 -0.023530939 -0.004409320 0.002013294 0.001808153 0.001714047 -0.000162410 0.027695241 -0.011505058 -0.002133954 0.004592620 -0.029884773 0.000036310 0.000603910 -0.004399267 0.000017108 -0.004442467 -0.000479009 0.000367431 -0.000014292 0.001212539 0.001981894 -0.000333001 0.001115937 -0.001947363 -0.001203182 0.000393742 -0.002342049 -0.000860115 0.000509009 0.002477924 0.001933165 0.003096179 -0.000224495 0.044811311 0.011645797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1151.20714589034 -1151.20719322593 -0.000047335590 -1151.20717995817 0.000013267764 -1151.20719797891 -0.000018020747 -1151.20719872978 -0.000000750862 -1151.20719874143 -0.000000011659 -1151.20719875523 -0.000000013797 -1151.20719875579 -0.000000000557 -1151.20719875587 -0.000000000082 -1151.20719875589 -0.000000000021 -1151.20719875588 0.000000000016 -1151.20719876 11 1.138615060515e+03 -4.169217208517e+03 1.151062355488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626560. IVT= 79921 IEndB= 79921 NGot= 939524096 MDV= 889329110 LenX= 889329110 LenY= 889308788 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= 10011 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.118085 -88.108178 -14.033383 -14.025408 -10.010833 -10.005627 -9.983616 -9.974111 -9.935525 -9.929707 -7.719070 -7.709227 -5.742328 -5.736645 -5.732556 -5.728884 -5.726894 -5.718852 -0.938317 -0.846745 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-0.01466 -0.03510 0.03433 0.00815 0.14735 -0.08649 0.07816 -0.02328 -0.11324 0.03339 0.10728 -0.23896 0.13121 0.04624 0.10055 0.22108 -0.01440 -0.72526 -0.08161 0.68418 0.33353 -0.77461 0.36333 0.28577 -0.28295 -0.02246 -0.12194 -0.00488 -0.01407 0.00171 -0.00040 -0.01240 0.01403 0.02675 0.02826 -0.01427 0.00008 -0.00291 0.01448 -0.00212 0.01955 -0.00177 0.00178 -0.00406 0.00737 -0.00241 0.00002 0.00003 -0.00013 0.00012 0.00000 0.00026 0.00006 0.00021 -0.00029 0.00450 0.00020 0.00058 0.00004 -0.00013 0.00134 0.00006 -0.00079 -0.00102 0.00014 -0.00195 0.00268 -0.01094 -0.00908 0.00893 0.00142 0.01142 -0.01272 -0.00919 0.02181 0.02931 0.03267 -0.04824 -0.03408 0.04136 -0.03940 0.11423 0.00164 -0.01553 -0.02646 -0.06386 -0.00887 -0.08789 -0.01927 0.00982 -0.03501 -0.06345 -0.01148 -0.09824 -0.01158 0.07547 -0.00020 -0.18552 -0.19594 -0.01595 0.19598 0.06223 -0.13347 0.08758 -0.04658 -0.78571 -1.01963 0.11059 -1.10181 -0.46700 -0.72401 -1.26039 -0.45570 -0.17814 0.23769 -0.38532 0.16367 0.20450 0.00454 -0.08494 -0.02131 0.06786 0.01768 0.05946 0.00309 -0.15362 -0.12527 -0.12838 0.13273 0.17047 -0.03773 -0.12243 -0.05143 0.10490 0.00285 -0.10460 0.13945 0.00596 -0.14309 0.06192 0.10205 0.18086 -0.04689 0.24059 0.05563 -0.03407 0.07451 0.03305 0.10111 -0.27199 0.24088 0.08106 0.87042 -0.07901 0.01483 -0.94984 -0.79042 0.35761 1.20093 0.03031 -1.00139 -0.61160 1.48210 0.18893 0.38258 0.22529 -0.02196 0.20944 0.03402 0.08335 0.03969 0.05487 0.10430 -0.11383 -0.02979 -0.02715 0.01535 -0.01521 0.00437 -0.11180 0.01096 -0.15898 -0.00170 -0.00253 0.01519 -0.00674 0.00085 -0.00001 -0.00001 0.00007 -0.00003 0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00038 -0.00014 -0.00014 0.00001 0.00001 -0.00003 0.00000 -0.00005 0.00000 0.00171 -0.00036 -0.00770 0.02698 0.03566 -0.05521 0.02964 0.09446 -0.05236 -0.05254 0.02995 -0.00254 0.00051 0.10301 0.01652 -0.13351 -0.00042 0.00073 0.07347 0.21027 -0.00028 0.00705 -0.00025 0.03203 0.01435 -0.00974 -0.00014 -0.00009 -0.02264 -0.00019 -0.00005 -0.00002 -0.00232 0.01302 0.02036 -0.02589 -0.05185 0.00028 -0.00617 -0.00498 -0.00015 -0.04926 -0.05120 -0.03548 0.00050 0.07340 0.10681 0.00009 0.07372 0.00082 0.00799 0.00000 -0.01749 -0.00505 0.00026 -0.09352 0.00306 -0.00833 -0.08691 -0.03231 0.00045 -0.00628 -0.00001 0.09523 0.02890 0.06931 -0.05639 0.05837 -0.00059 0.03990 -0.00049 -0.05994 0.07817 0.00727 -0.01307 0.00337 -0.07397 0.00091 -0.02384 0.00005 0.03607 0.03966 -0.00041 0.14138 0.05626 -0.13120 0.11299 -0.06045 -0.12938 0.06686 -0.14939 0.21370 0.12579 -0.50185 0.02548 0.00721 -0.86223 -0.20409 0.00578 0.68648 0.72595 -0.28689 -0.02485 -0.03392 -0.00004 0.00001 0.00975 0.00541 0.00042 -0.00018 0.01596 0.00433 -0.00858 -0.00034 -0.00105 0.01315 -0.00075 0.01431 -0.00136 0.00151 -0.00094 0.00372 0.00045 0.00011 -0.00008 -0.00105 0.00060 0.00002 0.00036 -0.00046 0.00014 -0.00005 0.00289 0.00140 -0.00108 -0.00017 -0.00018 -0.00027 0.00000 0.00009 0.00000 -0.00380 -0.00306 0.00383 0.00347 -0.00115 0.00013 0.00858 -0.00180 -0.01294 -0.02533 -0.00511 0.00637 0.00025 0.05884 0.01541 -0.09046 -0.00030 0.00033 0.06760 0.16835 -0.00010 -0.00789 -0.00032 0.03472 -0.01382 0.00749 -0.00030 -0.00006 -0.06133 -0.00027 -0.00044 -0.00016 -0.02816 -0.03873 0.00852 -0.12018 -0.13961 0.00070 -0.08760 -0.01499 -0.00040 -0.72593 -0.58182 -0.25045 0.01234 0.88729 1.19859 -0.00559 1.09800 -0.24150 -0.46977 -0.00046 -0.16654 0.29487 -0.01041 -0.15569 0.00653 0.15099 -0.73533 0.26850 0.00149 -0.34309 -0.00113 0.90240 0.24087 0.97244 -0.25780 0.19982 -0.00345 0.35446 -0.00477 -0.51617 0.37327 -0.01679 0.33407 0.03684 -0.75871 0.00295 0.45686 -0.00404 0.09813 0.37625 0.00027 0.18617 0.63212 -0.48234 0.46440 -0.02719 0.84426 -0.00286 -0.23929 -0.70910 -0.64069 0.98340 -0.04549 -0.28321 2.01298 0.22319 -0.01065 -1.08884 -1.38251 0.82566 -0.01049 0.43569 0.00030 0.00015 -0.02423 0.00243 -0.00828 0.01476 -0.03329 0.12797 0.06345 -0.00415 -0.00094 -0.07994 0.01486 -0.10276 0.02456 -0.01753 0.04482 0.00087 -0.02894 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21587 0.79312 0.91794 1.37897 1.35853 0.17137 0.52361 0.54244 0.00501 0.02088 0.02098 0.74108 1.22729 0.97857 1.00688 1.09130 0.84405 1.79633 1.78846 1.80976 0.21096 0.21225 0.20927 0.67615 0.57462 0.84199 0.52221 0.28020 0.90617 0.74108 1.22729 0.97844 1.00716 1.09474 0.83100 1.79028 1.79423 1.81007 0.21196 0.21118 0.20927 0.59711 0.65107 0.84556 0.34845 0.44687 0.91161 1.15966 0.83038 0.87650 0.73705 0.97977 1.08180 0.89258 -0.03614 0.11461 0.30450 1.15978 0.83030 0.89237 0.73859 0.96001 1.09819 0.86285 -0.05019 0.18521 0.28506 1.17443 0.81399 0.75603 0.59781 0.87578 0.89760 0.78137 0.03076 0.03956 0.23592 1.17445 0.81403 0.74194 0.63140 0.77398 0.92660 0.85400 -0.03435 -0.06723 0.27562 1.17442 0.81423 0.77236 0.53775 0.89022 0.86668 0.79039 0.05440 0.26454 0.24010 1.17446 0.81408 0.77565 0.46579 0.87619 0.95828 0.74112 0.08485 0.16220 0.19129 1.17428 0.81432 0.72848 0.81420 0.84485 0.88168 0.96614 0.14417 0.19990 0.25548 1.17428 0.81433 0.72690 0.81421 0.93655 0.79478 0.96258 0.21500 0.13304 0.25662 0.51138 0.21952 0.50515 0.24463 0.50533 0.21630 0.50536 0.21619 0.50594 0.22134 0.50592 0.22124 0.50552 0.24523 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br S S N N C C C C C C H H H H H H H 0.051280 0.282473 0.292647 0.059296 0.037836 -0.203244 -0.090438 -0.405080 -0.243915 -0.823518 -0.828275 0.269095 0.250216 0.278367 0.278448 0.272728 0.272831 0.249251 0.00000 4.11695696e-01 -1.25239934e+00 -1.72316700e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0464 -3.1833 -0.0438 3.3511 -86.7572 -84.4227 -90.7559 -10.1224 -0.2729 0.9063 0.5547 2.8892 -3.4440 -10.1224 -0.2729 0.9063 79.1414 -19.9555 9.8056 4.5654 -3.2697 1.7487 21.1049 3.8788 4.7218 1.3784 -2575.2578 -1285.7650 -141.2436 -123.4532 83.2667 -87.4661 14.5945 111.2757 14.9273 -719.8089 -507.0983 -265.0979 8.4315 37.4451 -28.7963 0 -1151.2071988 4.226E-9 3.163E-4 0.4124327,2.1480654,-2.5604981,-7.5257592,-0.2028604,0.6737921 C01 [X(C6H7Br1N2S2)] 0.4116957 -1.2523993 -0.0172317 @ 0.000554913 0.000102112 -0.000040522 0.000188327 0.000853922 -0.000027398 -0.000717177 0.000230408 0.000092050 -0.000323639 -0.000388142 0.000095450 0.000433659 -0.000376242 0.000031878 0.000194357 -0.000411931 -0.000024564 -0.000706816 0.000040627 0.000059889 0.000401858 0.000705446 -0.000224575 -0.000532763 -0.000298145 0.000064103 0.000620282 -0.000642791 -0.000024144 0.000191416 -0.000585179 -0.000005132 0.000159872 0.000139874 -0.000017146 -0.000062906 0.000134315 0.000003378 -0.000123082 0.000083548 -0.000039881 -0.000124600 0.000097698 0.000053525 -0.000018046 0.000117506 0.000014222 -0.000004605 0.000107443 -0.000018746 -0.000131050 0.000089531 0.000007612 244.1115999999999 AuxInfo=1/0/N:10,11,9,7,6,8,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18BrSSN2N2C3C3C3C3CCHHHHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s5s7;s2;s3;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000240576 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7BrN2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1115999999999 0 1 AuxInfo=1/0/N:10,11,9,7,6,8,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18BrSSN2N2C3C3C3C3CCHHHHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s5s7;s2;s3;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1849.inp" -scrdir="/scratch/" chk=000240576-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 000240576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000897 0.000318 0.008934 0.003659 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.988671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 728.3326184124 141 311 141 48 48 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1115999999999 AuxInfo=1/0/N:10,11,9,7,6,8,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18BrSSN2N2C3C3C3C3CCHHHHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s5s7;s2;s3;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.379187 0.000000 6.471711 5.495551 0.000000 4.225626 2.753432 2.755075 0.000000 4.214435 4.622897 2.683321 2.433669 0.000000 2.959342 1.814851 4.015623 1.362344 2.808085 0.000000 1.948182 2.817664 4.524699 2.411593 2.430446 1.422105 0.000000 4.658959 4.014499 1.814433 1.362105 1.367590 2.334214 2.711142 0.000000 2.922115 4.114034 3.952075 2.764682 1.363049 2.427389 1.411025 2.311761 0.000000 5.192067 1.879341 5.182463 2.888933 5.275959 2.830425 4.202677 4.231588 5.227805 0.000000 7.129181 5.209680 1.878466 2.914754 4.123064 4.258729 5.251608 2.845172 5.148018 4.270573 0.000000 3.039568 5.000060 4.781467 3.858857 2.098539 3.432176 2.183966 3.298948 1.094438 6.259425 6.141967 0.000000 5.782223 2.413814 6.254223 3.982020 6.345512 3.779766 5.075912 5.330173 6.205746 1.101153 5.213666 7.201680 0.000000 5.552309 2.478850 4.780968 2.778510 5.138664 3.007567 4.379618 4.016093 5.250051 1.098831 3.783976 6.302255 1.811590 0.000000 5.555126 2.479108 4.779372 2.778172 5.140293 3.008797 4.381919 4.016604 5.252485 1.098757 3.778249 6.305207 1.811584 1.800612 0.000000 6.940235 4.816647 2.479975 2.812516 4.330976 4.053498 5.143690 3.029434 5.208902 3.790071 1.099139 6.234530 4.688890 3.566453 3.070384 0.000000 6.938270 4.812141 2.479782 2.808121 4.329934 4.049813 5.141450 3.026861 5.207578 3.781717 1.099102 6.233716 4.680755 3.068068 3.550719 1.801315 0.000000 8.208305 6.284026 2.416132 4.007280 4.974462 5.356900 6.311857 3.793149 6.102920 5.221309 1.101371 7.047899 6.090395 4.692318 4.687241 1.809701 1.809733 0.000000 C6H7BrN2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1115999999999 AuxInfo=1/0/N:10,11,9,7,6,8,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18BrSSN2N2C3C3C3C3CCHHHHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s5s7;s2;s3;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.9828536 0.3501022 0.2590126 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= 3828 NPrTT= 18190 LenC2= 3596 LenP2D= 11794. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 1.93D-03 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 139 139 139 139 139 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1151.01053141798 -1150.99617311429 0.014358303687 -1151.17794956592 -0.181776451621 -1151.16868899456 0.009260571358 -1151.20084744136 -0.032158446801 -1151.20692413808 -0.006076696719 -1151.20719118800 -0.000267049924 -1151.20721269778 -0.000021509775 -1151.20721415524 -0.000001457462 -1151.20721457285 -0.000000417616 -1151.20721466377 -0.000000090916 -1151.20721466506 -0.000000001287 -1151.20721466549 -0.000000000430 -1151.20721466550 -0.000000000012 -1151.20721466550 -0.000000000004 -1151.20721467 15 1.138615113853e+03 -4.169217355101e+03 1.151062408170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=51626788. IVT= 80149 IEndB= 80149 NGot= 939524096 MDV= 889328882 LenX= 889328882 LenY= 889308560 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523771 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=51552303. 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 7.83D-15 1.75D-09 XBig12= 4.73D+02 1.39D+01. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.83D-15 1.75D-09 XBig12= 1.28D+02 2.07D+00. 54 vectors produced by pass 2 Test12= 7.83D-15 1.75D-09 XBig12= 1.47D+00 2.40D-01. 54 vectors produced by pass 3 Test12= 7.83D-15 1.75D-09 XBig12= 1.71D-03 5.53D-03. 44 vectors produced by pass 4 Test12= 7.83D-15 1.75D-09 XBig12= 5.86D-07 9.10D-05. 12 vectors produced by pass 5 Test12= 7.83D-15 1.75D-09 XBig12= 5.99D-11 9.06D-07. 2 vectors produced by pass 6 Test12= 7.83D-15 1.75D-09 XBig12= 5.83D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 275 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.632 -1.359 148.470 -0.001 0.032 54.427 394.911 -24.517 307.645 -0.071 0.136 82.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT594.500S 2018-01-25T03:18:16.000+01:00 -88.11809 -88.10817 -14.03338 -14.02541 -10.01083 -10.00563 -9.98362 -9.97411 -9.93553 -9.92971 -7.71907 -7.70922 -5.74233 -5.73665 -5.73255 -5.72889 -5.72689 -5.71885 -0.93832 -0.84674 -0.79884 -0.75386 -0.73586 -0.69879 -0.64258 -0.62480 -0.58632 -0.56273 -0.50175 -0.46387 -0.41846 -0.41386 -0.41169 -0.39794 -0.39459 -0.38812 -0.36860 -0.36235 -0.32521 -0.32252 -0.31311 -0.30332 -0.27410 -0.27241 -0.26239 -0.22631 -0.22146 -0.20736 -0.09021 -0.07632 -0.06558 -0.02120 -0.00110 0.01119 0.03340 0.04180 0.04907 0.05267 0.05783 0.09380 0.11776 0.13328 0.13465 0.15382 0.16165 0.16990 0.17002 0.20092 0.20980 0.22612 0.22991 0.24913 0.25106 0.26137 0.26371 0.27091 0.28700 0.32517 0.32792 0.34536 0.35142 0.36581 0.37414 0.39359 0.39572 0.41102 0.42113 0.44757 0.45231 0.45692 0.48636 0.50918 0.53072 0.54205 0.54529 0.58714 0.59960 0.60127 0.62089 0.63379 0.66960 0.67612 0.69721 0.73489 0.78398 0.81037 0.83852 0.87093 0.89225 0.90922 0.96045 0.99760 1.00209 1.05066 1.07678 1.09322 1.12697 1.16837 1.20352 1.21828 1.38754 1.42705 5.09849 5.10794 5.11232 5.12482 5.18226 5.19149 7.27771 7.44619 7.92089 22.32443 22.42684 22.52502 22.53571 22.54784 22.65900 31.48662 31.51850 191.62203 191.73611 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br S S N N C C C C C C H H H H H H H 0.051285 0.282428 0.292605 0.059257 0.037768 -0.203191 -0.090461 -0.404991 -0.243882 -0.823488 -0.828240 0.269107 0.250214 0.278362 0.278444 0.272715 0.272818 0.249250 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br S S N N C C C C C C 0.051285 0.282428 0.292605 0.059257 0.037768 -0.203191 -0.090461 -0.404991 0.025226 -0.016468 -0.033458 0.00000 4.53691399e-01 1.23794905e+00 7.23722850e-05 2.04632120e+02 -1.35928600e+00 1.48469936e+02 -1.42425360e-03 3.18117956e-02 5.44270143e+01 -3.5210 -0.0016 -0.0016 0.0009 6.0151 6.9098 47.6838 72.8537 94.0895 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 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 47.5956 72.8160 94.0878 110.8156 117.3780 130.6504 134.3377 174.4165 196.7012 242.0750 283.7827 325.4323 382.0385 419.9298 427.6986 517.1847 605.3490 643.5213 664.1231 674.4356 757.5207 784.6142 923.5391 951.3370 976.4040 981.0777 989.7055 993.8245 1159.1051 1172.3275 1227.3160 1250.9642 1338.1873 1351.1165 1357.3788 1434.4062 1439.3053 1443.1806 1454.2135 1462.4068 1481.2997 3020.8833 3024.5542 3143.8372 3148.8407 3149.5831 3155.1480 3158.8486 4.0940 4.4340 3.7915 1.0901 4.1528 9.2462 1.1841 5.1312 3.9403 8.6320 10.8726 5.6734 15.6852 7.5521 3.8450 10.5262 11.3501 8.1957 7.5046 8.2957 9.6588 10.2514 1.4174 12.2068 1.1804 1.1791 1.2722 1.2795 5.7649 3.6335 9.2299 10.4974 1.2445 1.1643 1.5833 1.0527 1.0527 1.0574 1.3511 3.2999 5.3119 1.0283 1.0282 1.1039 1.1040 1.1056 1.1057 1.0936 0.0055 0.0139 0.0198 0.0079 0.0337 0.0930 0.0126 0.0920 0.0898 0.2980 0.5159 0.3540 1.3488 0.7846 0.4144 1.6589 2.4505 1.9997 1.9502 2.2232 3.2656 3.7183 0.7123 6.5091 0.6631 0.6687 0.7342 0.7446 4.5634 2.9422 8.1914 9.6788 1.3131 1.2523 1.7188 1.2762 1.2848 1.2976 1.6835 4.1581 6.8673 5.5290 5.5417 6.4281 6.4495 6.4619 6.4851 6.4291 0.5430 2.1342 2.5573 0.0527 0.0963 2.0778 0.1880 0.1444 2.0023 3.3696 0.7158 3.7551 0.2717 11.9652 3.9600 16.4844 0.1403 9.1910 1.2094 12.8282 4.6686 33.3404 8.6802 25.3370 2.9052 13.6065 0.5032 5.6262 25.8794 227.7327 99.6575 2.5642 104.0067 8.9337 222.6178 2.1579 29.9961 18.1634 99.1005 60.9833 170.7094 15.8172 19.0926 12.9185 5.8263 12.9988 11.1757 7.1087 35 16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.18 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 0.35 0.00 0.00 -0.22 0.00 0.00 -0.19 -0.06 -0.03 -0.21 0.06 0.03 -0.21 -0.06 -0.16 0.42 0.06 0.16 0.42 0.00 0.00 0.42 0.00 0.00 0.07 0.00 0.00 -0.21 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.33 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.33 0.27 0.08 0.48 -0.26 -0.08 0.49 -0.11 0.08 -0.11 0.11 -0.08 -0.11 0.00 0.00 0.12 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.20 0.00 0.00 0.01 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.19 0.00 0.00 -0.10 0.00 0.00 -0.20 0.00 0.00 -0.29 0.00 0.00 -0.20 -0.04 -0.10 -0.10 0.04 0.10 -0.10 -0.23 0.28 -0.45 0.23 -0.27 -0.45 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.52 0.24 -0.37 0.24 -0.23 0.37 0.24 -0.24 0.04 -0.10 0.23 -0.04 -0.10 0.00 0.00 0.31 -0.04 -0.03 0.00 0.13 0.04 0.00 -0.01 0.10 0.00 -0.03 -0.05 0.00 -0.02 -0.03 0.00 -0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.02 0.00 0.28 -0.16 0.00 -0.22 0.17 0.00 -0.03 -0.01 0.00 0.42 -0.11 0.01 0.24 -0.25 0.00 0.25 -0.26 0.00 -0.29 0.12 0.00 -0.29 0.12 0.00 -0.21 0.31 0.00 0.07 0.19 0.00 -0.09 -0.22 0.00 0.05 0.06 0.00 0.01 -0.12 0.00 0.04 -0.13 0.00 0.02 -0.16 0.00 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