Gaussian 09 GINC-KIMIK2030 CBGUSER 000289876 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 243.8828999999999 0 1 AuxInfo=1/0/N:8,9,5,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3/rA:17BrBrCCCCCC3C3HHHHHHHH/rB:;;;s3s4;s1s3;s2s4s6;s3;s4s8;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21647.inp" -scrdir="/scratch/" chk=000289876.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 000289876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 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 (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 3 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 6 7 5 6 8 10 5 7 9 11 12 13 7 14 15 9 16 17 1.9729 1.9696 1.5646 1.5622 1.5338 1.0939 1.5661 1.5607 1.5331 1.0934 1.0969 1.0967 1.5496 1.1081 1.1087 1.3456 1.0708 1.0719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 12 1 1 1 3 3 7 2 2 2 4 4 6 3 3 9 4 4 8 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 6 8 10 8 10 10 7 9 11 9 11 11 4 12 13 12 13 13 3 7 14 7 14 14 4 6 15 6 15 15 9 16 16 8 17 17 101.0712 99.9809 117.0138 104.6438 115.3799 116.4066 99.6551 99.9485 117.3653 106.6918 114.6425 116.273 93.2271 113.4496 114.3622 113.3924 114.7455 107.419 110.7772 111.157 105.2115 103.3361 112.3164 114.1982 111.4372 111.8999 104.9832 103.4644 111.4721 113.7836 107.5779 122.2409 130.1749 107.7099 122.0429 130.2338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 6 6 10 10 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 7 7 11 11 1 1 1 3 3 3 14 14 14 3 3 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 4 12 13 4 12 13 4 12 13 1 7 14 1 7 14 1 7 14 9 16 9 16 9 16 3 12 13 3 12 13 3 12 13 2 6 15 2 6 15 2 6 15 8 17 8 17 8 17 2 4 15 2 4 15 2 4 15 4 17 4 17 56.5132 173.7657 -62.5494 -50.7041 66.5484 -169.7667 -177.3305 -60.078 63.6068 85.4049 -33.717 -157.2669 -171.0822 69.7959 -53.754 -41.8301 -160.952 75.4982 33.9931 -146.8345 -70.337 108.8353 161.0276 -19.8001 -58.3832 -175.6838 60.3624 50.6211 -66.6795 169.3666 177.2635 59.9629 -63.991 159.754 39.3535 -83.3154 56.2232 -64.1773 173.1538 -74.016 165.5835 42.9146 -33.7736 147.4299 69.5449 -109.2517 -161.1486 20.0549 117.5671 -122.3478 -1.2272 -123.5737 -3.4886 117.6319 -1.2729 118.8122 -120.0672 -0.1096 178.5541 -179.1935 -0.5297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 2346 NPrTT= 11209 LenC2= 2345 LenP2D= 8904. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T EigKep= 2.06D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00575 0.01016 0.01574 0.01605 0.02392 0.02537 0.03394 0.03896 0.04282 0.04515 0.04628 0.05200 0.05378 0.05623 0.05929 0.06603 0.07450 0.07521 0.07876 0.09085 0.09900 0.11582 0.12056 0.13240 0.14335 0.15295 0.15782 0.16910 0.17727 0.22608 0.23107 0.25273 0.26209 0.26613 0.27158 0.29082 0.32753 0.32808 0.33941 0.34065 0.34322 0.34401 0.36311 0.37064 0.49452 RFO step: Lambda=-1.10983891D-06. 1 2 3 0.00107019 0.00000126 0.00000000 0.00000346 0.00000330 0.00000330 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 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.87654 3.84708 2.95116 2.96645 2.90800 2.07432 2.96282 2.96003 2.90677 2.07594 2.08144 2.08679 2.95272 2.07385 2.07665 2.57796 2.06491 2.06318 1.75926 1.75488 2.06497 1.81536 1.98866 2.03942 1.72088 1.75282 2.05781 1.87330 1.97949 2.03986 1.63811 1.96528 1.97767 1.95601 1.98992 1.92320 1.94357 1.93022 1.79778 1.79974 1.99761 1.99923 1.97856 1.96547 1.79447 1.80477 1.96147 1.96532 1.87606 2.17247 2.22958 1.87411 2.17430 2.23007 0.99140 3.01335 -1.07231 -0.86971 1.15224 -2.93341 -3.11202 -1.09007 1.10746 1.50307 -0.56715 -2.75005 -2.96730 1.24566 -0.93724 -0.72757 -2.79780 1.30248 0.57778 -2.66481 -1.23836 1.80224 2.83660 -0.40599 -1.03967 -3.06941 1.01392 0.87188 -1.15786 2.92547 3.10835 1.07861 -1.12125 2.84460 0.71101 -1.41307 1.03249 -1.10109 3.05801 -1.24749 2.90211 0.77802 -0.58089 2.65797 1.20835 -1.83598 -2.82906 0.40980 1.97066 -2.17023 -0.04873 -2.23303 -0.09073 2.03077 -0.05118 2.09112 -2.07057 0.00360 3.04386 -3.03268 0.00758 0.00007 -0.00005 0.00019 -0.00013 0.00010 -0.00003 -0.00005 0.00016 0.00014 -0.00004 -0.00003 0.00002 -0.00010 0.00004 0.00002 -0.00015 -0.00013 -0.00013 -0.00004 0.00002 -0.00001 0.00005 0.00000 -0.00002 -0.00003 -0.00001 -0.00007 0.00004 0.00005 0.00002 -0.00005 0.00003 0.00008 -0.00001 0.00002 -0.00007 -0.00007 0.00001 0.00004 0.00008 -0.00009 0.00003 -0.00002 0.00002 0.00000 -0.00005 0.00003 0.00003 -0.00003 0.00004 0.00000 0.00006 -0.00003 -0.00004 0.00005 0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00005 0.00002 -0.00001 -0.00006 0.00000 -0.00004 0.00002 -0.00006 0.00000 -0.00003 -0.00005 0.00004 -0.00001 -0.00002 0.00007 -0.00004 -0.00005 0.00003 0.00005 0.00006 0.00005 0.00006 0.00008 0.00007 -0.00003 -0.00001 -0.00003 -0.00009 -0.00006 -0.00012 -0.00009 0.00000 0.00003 0.00008 0.00004 0.00006 0.00005 0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00006 0.00003 0.00000 -0.00004 -0.00072 -0.00012 0.00023 0.00001 0.00022 0.00006 -0.00012 0.00025 0.00026 0.00005 0.00006 0.00014 0.00027 0.00002 -0.00001 -0.00006 0.00011 0.00012 -0.00014 0.00010 0.00004 0.00039 -0.00008 -0.00024 -0.00006 -0.00007 0.00010 0.00042 -0.00005 -0.00028 -0.00009 0.00011 0.00017 0.00010 0.00013 -0.00036 0.00012 0.00045 0.00068 -0.00017 -0.00052 -0.00053 0.00002 0.00022 0.00030 0.00005 -0.00039 -0.00023 0.00002 -0.00057 0.00064 -0.00010 -0.00060 0.00066 0.00056 0.00065 0.00040 0.00016 0.00026 0.00001 0.00037 0.00047 0.00021 -0.00016 -0.00064 0.00045 0.00000 -0.00048 0.00061 -0.00006 -0.00054 0.00054 -0.00072 0.00048 -0.00069 0.00051 -0.00074 0.00046 -0.00008 -0.00019 0.00011 0.00033 0.00022 0.00052 -0.00003 -0.00014 0.00016 0.00002 -0.00030 0.00015 0.00002 -0.00030 0.00015 0.00008 -0.00024 0.00021 -0.00086 -0.00067 -0.00084 -0.00065 -0.00075 -0.00057 0.00018 0.00037 -0.00019 0.00044 0.00062 0.00007 -0.00064 -0.00046 -0.00101 0.00092 0.00066 -0.00027 -0.00053 0.00112 -0.00024 0.00076 -0.00058 -0.00019 -0.00019 -0.00018 0.00055 0.00034 -0.00021 -0.00019 -0.00018 -0.00063 0.00014 0.00012 -0.00038 -0.00059 -0.00059 -0.00012 0.00030 -0.00069 -0.00010 0.00038 0.00023 -0.00057 -0.00060 -0.00110 0.00081 0.00086 0.00042 -0.00007 0.00048 0.00079 -0.00031 -0.00013 -0.00063 -0.00095 -0.00030 -0.00037 0.00029 -0.00001 0.00126 -0.00053 -0.00001 -0.00020 -0.00003 0.00074 0.00005 -0.00035 0.00097 -0.00037 0.00057 0.00041 -0.00088 0.00001 -0.00024 -0.00005 0.00007 -0.00018 0.00002 -0.00002 -0.00027 -0.00008 0.00009 0.00073 -0.00105 0.00034 0.00098 -0.00080 0.00082 0.00145 -0.00033 -0.00111 0.00128 -0.00104 0.00135 -0.00161 0.00078 -0.00036 -0.00078 0.00046 0.00020 -0.00022 0.00102 -0.00045 -0.00087 0.00037 0.00067 0.00100 0.00057 0.00133 0.00166 0.00123 -0.00059 -0.00026 -0.00069 -0.00127 -0.00225 -0.00189 -0.00287 0.00036 -0.00061 0.00081 0.00015 0.00105 -0.00027 -0.00094 -0.00004 0.00069 0.00002 0.00092 0.00138 0.00249 -0.00121 -0.00010 0.00040 -0.00035 0.00098 -0.00057 0.00002 -0.00013 -0.00030 0.00080 0.00060 -0.00016 -0.00013 -0.00003 -0.00036 0.00016 0.00011 -0.00044 -0.00047 -0.00047 -0.00027 0.00040 -0.00065 0.00028 0.00030 -0.00001 -0.00062 -0.00067 -0.00100 0.00123 0.00081 0.00014 -0.00015 0.00059 0.00096 -0.00021 0.00000 -0.00099 -0.00083 0.00015 0.00030 0.00013 -0.00052 0.00073 -0.00051 0.00021 0.00009 0.00003 0.00035 -0.00018 -0.00032 0.00041 0.00027 0.00048 -0.00019 -0.00022 0.00057 0.00042 0.00035 0.00023 0.00008 0.00002 0.00035 0.00020 0.00014 -0.00006 0.00009 -0.00061 0.00035 0.00050 -0.00019 0.00076 0.00091 0.00021 -0.00183 0.00177 -0.00174 0.00186 -0.00236 0.00124 -0.00044 -0.00097 0.00057 0.00053 0.00000 0.00154 -0.00048 -0.00101 0.00053 0.00069 0.00070 0.00071 0.00135 0.00136 0.00137 -0.00051 -0.00050 -0.00049 -0.00213 -0.00292 -0.00273 -0.00352 -0.00039 -0.00119 0.00100 0.00051 0.00086 0.00017 -0.00032 0.00003 0.00005 -0.00044 -0.00009 0.00230 0.00314 -0.00146 -0.00063 3.87694 3.84673 2.95215 2.96587 2.90803 2.07419 2.96251 2.96083 2.90737 2.07578 2.08131 2.08676 2.95236 2.07401 2.07675 2.57752 2.06443 2.06271 1.75900 1.75528 2.06432 1.81564 1.98897 2.03942 1.72026 1.75214 2.05681 1.87453 1.98030 2.04001 1.63796 1.96588 1.97863 1.95579 1.98991 1.92221 1.94274 1.93037 1.79808 1.79987 1.99708 1.99996 1.97805 1.96569 1.79456 1.80480 1.96182 1.96513 1.87574 2.17287 2.22985 1.87459 2.17411 2.22985 0.99196 3.01376 -1.07196 -0.86947 1.15233 -2.93339 -3.11167 -1.08987 1.10760 1.50301 -0.56706 -2.75066 -2.96695 1.24616 -0.93744 -0.72682 -2.79689 1.30270 0.57595 -2.66303 -1.24009 1.80411 2.83424 -0.40475 -1.04011 -3.07038 1.01449 0.87241 -1.15786 2.92701 3.10787 1.07760 -1.12072 2.84529 0.71171 -1.41236 1.03384 -1.09974 3.05938 -1.24800 2.90161 0.77754 -0.58302 2.65504 1.20562 -1.83950 -2.82945 0.40862 1.97165 -2.16972 -0.04788 -2.23286 -0.09104 2.03080 -0.05114 2.09068 -2.07066 0.00590 3.04700 -3.03415 0.00695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000057 0.005964 0.001070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.028255e-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 3 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 6 7 5 6 8 10 5 7 9 11 12 13 7 14 15 9 16 17 2.0514 2.0358 1.5617 1.5698 1.5388 1.0977 1.5679 1.5664 1.5382 1.0985 1.1015 1.1043 1.5625 1.0974 1.0989 1.3642 1.0927 1.0918 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A29 A30 A31 A32 A33 A34 A35 A36 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 12 1 1 1 3 3 7 2 2 2 4 4 6 3 3 9 4 4 8 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 6 8 10 8 10 10 7 9 11 9 11 11 4 12 13 12 13 13 3 7 14 7 14 14 4 6 15 6 15 15 9 16 16 8 17 17 100.7984 100.5472 118.3139 104.0125 113.9421 116.8503 98.5994 100.4289 117.9036 107.3324 113.4163 116.8756 93.857 112.6024 113.312 112.0708 114.0138 110.1914 111.3582 110.5937 103.0052 103.1178 114.4544 114.5473 113.3633 112.6134 102.8153 103.4059 112.3837 112.6044 107.4906 124.4731 127.7455 107.3787 124.578 127.7736 -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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 6 6 10 10 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 7 7 11 11 1 1 1 3 3 3 14 14 14 3 3 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 4 12 13 4 12 13 4 12 13 1 7 14 1 7 14 1 7 14 9 16 9 16 9 16 3 12 13 3 12 13 3 12 13 2 6 15 2 6 15 2 6 15 8 17 8 17 8 17 2 4 15 2 4 15 2 4 15 4 17 4 56.8028 172.652 -61.4388 -49.8306 66.0186 -168.0722 -178.3054 -62.4562 63.453 86.1197 -32.4955 -157.5665 -170.0138 71.3709 -53.7001 -41.6869 -160.3021 74.6269 33.1042 -152.6823 -70.9526 103.2609 162.525 -23.2615 -59.5685 -175.864 58.0935 49.9552 -66.3403 167.6172 178.0953 61.7998 -64.2427 162.9834 40.7381 -80.9629 59.1572 -63.088 175.2109 -71.4762 166.2786 44.5775 -33.2828 152.2903 69.2331 -105.1938 -162.0931 23.48 112.9103 -124.3449 -2.7922 -127.943 -5.1983 116.3544 -2.9324 119.8123 -118.635 0.2063 174.4004 -173.76 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.8828999999999 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-0.10742 -0.02338 -0.07220 -0.06327 -0.15508 0.02504 0.06005 0.03140 -0.03072 -0.07666 -0.01583 -0.03714 0.03315 0.01725 0.02984 -0.03142 0.01903 -0.00738 0.05600 -0.01539 -0.08348 0.09407 -0.01983 0.03968 -0.03282 0.17643 -0.00812 0.01829 -0.08178 -0.09662 0.17856 -0.11020 -0.61621 -0.78231 -0.11237 -0.06160 -1.03213 0.05097 0.62250 -0.01071 -0.09296 0.02573 -0.01160 0.00763 -0.00264 0.00773 -0.00160 0.00411 0.00084 0.00111 -0.00020 -0.00010 0.00018 0.00098 0.00058 -0.00216 0.00537 0.00836 -0.00475 -0.00045 -0.00260 -0.00338 0.00446 0.04300 0.05604 -0.02252 0.03027 0.06356 -0.10024 -0.06001 0.02876 0.01149 -0.00710 -0.05025 -0.08600 -0.00201 -0.00461 0.02413 -0.02448 -0.02388 -0.04778 -0.06453 0.04608 -0.00909 0.17336 0.09350 0.05596 0.21774 0.04126 0.02508 -0.02995 0.05393 0.20485 -0.04881 -0.05533 0.84945 -0.38984 0.58882 0.21084 0.19025 0.29280 -0.17695 -0.65747 -0.80456 -0.20901 -0.90294 -0.02760 -0.62787 -1.52983 -0.77908 -1.98309 -0.46117 -1.13235 -0.15747 1.20031 -0.31884 -0.57876 -0.47725 0.20499 0.35627 0.23608 0.62991 0.02388 -0.40665 -0.18166 -0.63359 1.25520 -1.43626 -2.29943 1.33308 -1.31895 -1.91140 -0.43156 -0.54610 -0.22318 -0.62626 -0.08971 -0.33623 -0.81190 0.16929 1.74590 2.78585 0.02845 0.13046 3.41537 -0.07175 -1.82282 0.16269 1.14528 -0.07717 -0.02748 0.00876 0.00470 -0.02182 -0.05546 -0.01129 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21280 0.76700 1.01931 1.31520 1.32686 0.23484 0.51334 0.51097 0.02186 0.02794 0.03021 1.21280 0.76875 1.35477 1.03632 1.27081 0.54083 0.25130 0.46018 0.03094 0.02001 0.02887 1.17437 0.81407 0.72946 0.59705 0.85108 0.89909 0.85901 0.02482 0.21900 0.03107 1.17437 0.81408 0.72919 0.59194 0.84899 0.85958 0.90275 0.02500 0.08426 0.15070 1.17436 0.81412 0.72817 0.64584 0.92747 0.84882 0.86658 0.29743 0.10125 0.10520 1.17457 0.81394 0.72644 0.76135 0.74321 0.86694 0.92200 0.08104 0.10226 0.30793 1.17455 0.81395 0.72458 0.76774 0.91022 0.75374 0.87302 0.18647 0.06827 0.24696 1.17443 0.81409 0.75570 0.50108 0.82724 0.85266 0.91684 0.09665 0.12561 0.15656 1.17445 0.81408 0.75752 0.50661 0.86788 0.86246 0.85657 0.18275 0.13613 0.04496 0.51795 0.19770 0.51894 0.20907 0.51504 0.22162 0.51668 0.23781 0.50718 0.14543 0.50669 0.14395 0.52146 0.21920 0.52110 0.21171 2.1850 1.5040 0.5453 2.7081 -76.4808 -76.0924 -68.4799 -0.1147 -0.8648 -1.5903 -2.7965 -2.4081 5.2045 -0.1147 -0.8648 -1.5903 94.5035 60.2563 7.8908 31.8356 11.1063 5.4498 28.8337 17.4319 0.9454 -0.9077 -1089.5544 -994.8975 -286.1202 34.7584 -13.5118 49.2776 -25.1997 1.5642 -46.2379 -351.6312 -225.7582 -207.6428 -10.9882 -1.2406 24.2804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.8828999999999 AuxInfo=1/0/N:8,9,5,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3/rA:17BrBrCCCCCC3C3HHHHHHHH/rB:;;;s3s4;s1s3;s2s4s6;s3;s4s8;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.408451 0.000000 3.002986 4.086630 0.000000 4.039609 3.021106 2.286141 0.000000 3.523623 4.270699 1.561689 1.567855 0.000000 2.051377 3.005344 1.569775 2.455581 2.412811 0.000000 2.984034 2.035787 2.453362 1.566378 2.376159 1.562514 0.000000 4.327940 3.918091 1.538849 2.341071 2.384685 2.449912 2.893019 0.000000 4.806638 3.294670 2.343283 1.538197 2.386906 2.853632 2.501036 1.364198 0.000000 3.069895 5.059887 1.097682 3.345045 2.295628 2.251138 3.437003 2.258058 3.325532 0.000000 4.834966 3.348040 3.343203 1.098539 2.297178 3.449286 2.242319 3.323809 2.258445 4.364278 0.000000 4.510693 5.163380 2.230306 2.229159 1.101451 3.422899 3.391831 2.685165 2.683175 2.708745 2.697591 0.000000 3.105262 4.636126 2.241261 2.255391 1.104284 2.677278 2.614164 3.394040 3.399575 2.726413 2.741644 1.808944 0.000000 2.534908 2.937338 2.257182 3.240764 3.398705 1.097436 2.251796 2.684264 3.232728 2.751665 4.235747 4.328716 3.765455 0.000000 2.854811 2.518827 3.197586 2.229829 2.804655 2.229132 1.098916 3.905233 3.482948 4.057578 2.540224 3.832035 2.604413 2.992318 0.000000 4.994042 4.580804 2.337857 3.411163 3.405203 3.193617 3.848248 1.092701 2.209086 2.681163 4.357100 3.568073 4.393638 3.107761 4.891488 0.000000 5.798239 3.480541 3.412826 2.337573 3.406098 3.802000 3.261322 2.208551 1.091788 4.357300 2.682975 3.561110 4.400378 4.013999 4.214641 2.701874 0.000000 1.0535876 0.5578489 0.4051928 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= 108 108 108 108 108 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2346 NPrTT= 11209 LenC2= 2344 LenP2D= 8877. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T EigKep= 2.15D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -297.755067509768 -297.773922746772 -0.018855237004 -297.874917408068 -0.100994661296 -297.876388153097 -0.001470745028 -297.879043255538 -0.002655102442 -297.879062508914 -0.000019253376 -297.879074906009 -0.000012397095 -297.879076563448 -0.000001657439 -297.879076617182 -0.000000053734 -297.879076621317 -0.000000004135 -297.879076621451 -0.000000000134 -297.879076621463 -0.000000000012 -297.879076621463 0.000000000000 -297.879076621 13 2.788883139252e+02 -1.490655456200e+03 5.088228282179e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18329582. IVT= 54872 IEndB= 54872 NGot= 939524096 MDV= 922143784 LenX= 922143784 LenY= 922131679 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.59658584e-01 5.91727330e-01 2.14556223e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.020125383 0.005911310 0.004616057 -0.000488459 -0.019916209 -0.007136463 0.004992494 0.002563444 0.006333006 0.001126492 0.007124319 0.000932314 -0.001868147 -0.001428678 -0.000678235 0.008955849 0.000358110 -0.013848840 -0.000782514 0.004903467 0.014863488 -0.008495408 0.011442313 0.001334467 0.002072155 -0.003964882 0.013579564 -0.002723271 0.001124071 -0.002393924 0.000046692 -0.003069032 0.002465339 0.004826330 0.000205133 -0.002186746 -0.006536268 -0.001452729 0.001869858 -0.000252128 0.000713219 0.006580333 0.001915570 0.002161103 -0.005974734 0.006422181 0.001040710 -0.014564320 0.010913816 -0.007715669 -0.005791163 0.020125383 0.007177705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -297.884528347977 -297.884638194735 -0.000109846759 -297.884637117537 0.000001077199 -297.884638877704 -0.000001760167 -297.884638982131 -0.000000104427 -297.884639001892 -0.000000019761 -297.884639003562 -0.000000001670 -297.884639003623 -0.000000000061 -297.884639003631 -0.000000000008 -297.884639003632 0.000000000000 -297.884639004 10 2.786040129153e+02 -1.481475803993e+03 5.043690172462e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18329092. IVT= 54872 IEndB= 54872 NGot= 939524096 MDV= 922143784 LenX= 922143784 LenY= 922131679 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= 5886 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 O O O O O O O O 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 -9.977000 -9.976660 -9.937154 -9.936571 -9.921044 -9.920226 -9.918510 -0.841497 -0.751185 -0.740791 -0.678459 -0.667290 -0.640430 -0.542312 -0.527401 -0.487892 -0.484014 -0.448153 -0.412511 -0.386028 -0.364439 -0.348979 -0.338513 -0.333095 -0.331317 -0.324085 -0.296386 -0.252395 -0.250832 -0.249635 -0.242293 -0.226963 -0.081833 -0.054196 -0.034844 0.023349 0.037582 0.038884 0.053746 0.061222 0.067366 0.089049 0.096082 0.107195 0.117768 0.122076 0.127358 0.136199 0.158806 0.176692 0.179968 0.182909 0.197769 0.210747 0.222879 0.250495 0.267077 0.275865 0.295922 0.309720 0.321129 0.328608 0.340637 0.346358 0.373061 0.383320 0.386436 0.403614 0.408870 0.416201 0.421893 0.430724 0.437350 0.451531 0.467039 0.467615 0.480704 0.508619 0.521983 0.528626 0.584474 0.624344 0.643550 0.668767 0.729266 0.915334 0.921837 0.975173 1.002529 1.021726 1.041548 1.102124 1.140282 1.172757 1.184231 1.205441 1.254197 1.305752 1.413097 6.509298 6.896031 22.382599 22.511462 22.553221 22.571089 22.616968 22.633218 22.680350 15.959837 15.959314 15.958124 15.958036 15.955445 15.956648 15.956776 1.243376 0.903593 0.668896 1.356688 1.370843 1.346583 1.354650 1.363969 0.957314 1.259230 1.003808 1.001952 1.186233 1.139584 1.222610 1.130557 1.195218 1.237368 1.186884 1.195865 0.827140 0.797614 0.727264 0.789713 1.130876 1.374247 1.315883 1.352557 0.349185 0.311386 0.288760 0.332558 0.325929 0.582436 1.180414 1.342854 1.254596 1.038852 1.190569 1.234676 1.161876 1.220880 1.332595 1.432396 1.332464 1.247409 1.307823 1.396818 1.376311 1.224018 1.335047 1.297087 1.233358 1.285293 1.247145 1.456934 1.331965 1.859981 1.372353 1.824467 2.051728 1.617282 1.751173 1.511250 2.031466 2.738658 1.549855 1.347270 1.230087 1.107896 1.701971 1.426262 1.989030 1.359267 1.840265 2.926430 1.648642 2.474529 2.947176 2.983756 3.107184 3.105595 3.057908 3.183282 2.770377 2.770790 2.679684 2.713186 2.628744 2.701688 2.921994 2.847329 3.119798 3.201871 57.399140 57.405334 57.413655 57.412487 57.382422 57.367142 57.384987 2.786040129153D+02 PT412.500S 2018-04-13T01:31:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br C C C C C C C H H H H H H H H 0.019678 0.024404 -0.199013 -0.180869 -0.509244 -0.499673 -0.519505 -0.220861 -0.203407 0.284354 0.271989 0.263346 0.245512 0.347399 0.349363 0.259344 0.267185 0.00000 -9.92023 -9.91851 -0.84150 -0.75118 -0.74079 -0.67846 -0.66729 -0.64043 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0.02053 -0.02491 0.13910 0.17754 0.02389 0.24162 0.04163 0.12220 -0.06136 -0.04939 0.33205 0.08136 -0.21765 -0.80314 -0.39702 0.32246 0.41314 -0.31682 0.22237 -0.16342 -0.73257 -0.87753 -0.24334 -0.87511 0.28025 -0.07784 -1.53060 -0.64991 -1.66125 -0.45949 -1.40017 0.16865 0.67828 0.04137 -0.65410 0.70834 -0.17344 -0.51899 0.02831 0.61196 -0.14831 -0.20030 -0.19336 -0.85738 1.31695 1.40662 -2.00681 0.77094 2.20734 -1.43547 -0.35759 -0.71652 0.14607 -0.49499 -0.27920 -0.23411 -0.82296 0.10660 2.71840 -1.66529 -1.13939 -0.46539 3.07779 0.61032 -1.90583 0.14622 0.96016 -0.07115 -0.04308 0.00418 -0.00206 0.02051 -0.04398 -0.01567 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21431 0.76514 1.00366 1.31701 1.32748 0.24812 0.53022 0.52854 0.02134 0.02859 0.03141 1.21412 0.76799 1.35682 1.01177 1.28176 0.55420 0.25463 0.48402 0.03226 0.01922 0.03005 1.17439 0.81408 0.73006 0.60199 0.84675 0.89782 0.85973 0.02234 0.22270 0.02692 1.17438 0.81410 0.72968 0.59853 0.84504 0.85887 0.90094 0.02790 0.07686 0.15626 1.17436 0.81413 0.72820 0.65153 0.92728 0.84551 0.86558 0.30226 0.10149 0.10004 1.17465 0.81392 0.73150 0.76009 0.71342 0.86064 0.92160 0.10549 0.09584 0.28713 1.17461 0.81394 0.72766 0.76920 0.90893 0.72884 0.86980 0.17106 0.08374 0.23503 1.17447 0.81411 0.75525 0.51859 0.81511 0.84755 0.91075 0.09692 0.12293 0.15238 1.17449 0.81410 0.75757 0.52102 0.85591 0.85465 0.85480 0.17502 0.13145 0.04618 0.51566 0.20225 0.51622 0.21532 0.51268 0.22280 0.51298 0.24041 0.51058 0.14710 0.50973 0.14551 0.51183 0.23857 0.51203 0.23357 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br C C C C C C C H H H H H H H H -0.015823 -0.006834 -0.196771 -0.182563 -0.510384 -0.464296 -0.482818 -0.208072 -0.185196 0.282091 0.268453 0.264526 0.246614 0.342315 0.344759 0.249597 0.254402 0.00000 9.49295672e-01 6.26244525e-01 1.96813684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4129 1.5918 0.5003 2.9336 -77.2910 -76.8392 -68.4192 -0.2509 -1.0855 -1.4486 -3.1079 -2.6560 5.7640 -0.2509 -1.0855 -1.4486 100.0699 63.2543 6.2020 33.2023 11.3686 4.6550 30.7992 18.4096 0.4022 -0.8040 -1142.0818 -1042.2731 -284.6774 27.4641 -18.9879 43.3226 -19.8561 -2.9204 -42.5595 -370.3931 -233.7087 -217.6052 -8.7225 -0.8321 21.9917 0 -297.884639 3.311E-9 1.189E-4 -2.3106585,-1.9747032,4.2853618,-0.1865071,-0.8070118,-1.0770009 C01 [X(C7H8Br2)] 0.9492957 0.6262445 0.1968137 @ -0.000035827 0.000087189 0.000026823 0.000035054 0.000041807 0.000037689 -0.000104028 -0.000089050 -0.000291902 0.000091797 -0.000262739 0.000048744 -0.000052647 -0.000061585 0.000090780 0.000169173 -0.000117901 0.000158133 -0.000285274 0.000091167 -0.000060898 0.000060600 -0.000240928 -0.000261386 0.000146278 0.000283947 -0.000126172 0.000031773 -0.000005707 0.000056626 0.000010963 0.000114233 0.000008565 -0.000054495 -0.000025468 0.000092156 0.000070456 0.000034590 0.000107341 0.000031755 0.000058443 -0.000069957 -0.000047333 -0.000000318 -0.000011914 -0.000000934 -0.000022413 0.000138614 -0.000067312 0.000114733 0.000056759 243.8828999999999 AuxInfo=1/0/N:8,9,5,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3/rA:17BrBrCCCCCC3C3HHHHHHHH/rB:;;;s3s4;s1s3;s2s4s6;s3;s4s8;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000289876 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H8Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 243.8828999999999 0 1 AuxInfo=1/0/N:8,9,5,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3/rA:17BrBrCCCCCC3C3HHHHHHHH/rB:;;;s3s4;s1s3;s2s4s6;s3;s4s8;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22040.inp" -scrdir="/scratch/" chk=000289876-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 000289876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 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 (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| 0.000346 0.000144 0.007007 0.002588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.304879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 400.6181194358 108 238 108 32 32 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.8828999999999 AuxInfo=1/0/N:8,9,5,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3/rA:17BrBrCCCCCC3C3HHHHHHHH/rB:;;;s3s4;s1s3;s2s4s6;s3;s4s8;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.408450 0.000000 3.002986 4.086630 0.000000 4.039610 3.021106 2.286141 0.000000 3.523623 4.270699 1.561689 1.567855 0.000000 2.051377 3.005343 1.569775 2.455581 2.412812 0.000000 2.984034 2.035787 2.453361 1.566378 2.376159 1.562513 0.000000 4.327941 3.918091 1.538850 2.341071 2.384685 2.449912 2.893018 0.000000 4.806639 3.294670 2.343284 1.538197 2.386906 2.853632 2.501036 1.364198 0.000000 3.069895 5.059887 1.097682 3.345045 2.295629 2.251139 3.437004 2.258058 3.325533 0.000000 4.834967 3.348041 3.343203 1.098540 2.297178 3.449287 2.242319 3.323810 2.258446 4.364279 0.000000 4.510694 5.163380 2.230307 2.229159 1.101451 3.422899 3.391831 2.685165 2.683175 2.708746 2.697591 0.000000 3.105262 4.636125 2.241261 2.255391 1.104284 2.677278 2.614164 3.394040 3.399575 2.726414 2.741644 1.808944 0.000000 2.534908 2.937337 2.257182 3.240764 3.398705 1.097436 2.251796 2.684264 3.232728 2.751665 4.235747 4.328717 3.765455 0.000000 2.854811 2.518827 3.197585 2.229829 2.804655 2.229132 1.098916 3.905233 3.482948 4.057578 2.540224 3.832034 2.604413 2.992318 0.000000 4.994043 4.580804 2.337858 3.411163 3.405203 3.193617 3.848248 1.092701 2.209086 2.681163 4.357101 3.568074 4.393638 3.107761 4.891488 0.000000 5.798240 3.480541 3.412827 2.337573 3.406098 3.802000 3.261321 2.208551 1.091788 4.357300 2.682975 3.561109 4.400378 4.013999 4.214641 2.701875 0.000000 C7H8Br2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.8828999999999 AuxInfo=1/0/N:8,9,5,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3/rA:17BrBrCCCCCC3C3HHHHHHHH/rB:;;;s3s4;s1s3;s2s4s6;s3;s4s8;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 1.0535874 0.5578490 0.4051928 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= 2346 NPrTT= 11209 LenC2= 2344 LenP2D= 8877. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T EigKep= 2.15D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -297.770441263446 -297.783803996744 -0.013362733298 -297.880011427983 -0.096207431239 -297.881321913703 -0.001310485720 -297.884616673113 -0.003294759410 -297.884636481457 -0.000019808343 -297.884667825453 -0.000031343996 -297.884669234754 -0.000001409301 -297.884669278255 -0.000000043501 -297.884669283496 -0.000000005241 -297.884669283659 -0.000000000163 -297.884669283677 -0.000000000018 -297.884669283680 -0.000000000003 -297.884669284 13 2.786040012991e+02 -1.481475799624e+03 5.043690096050e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18329268. IVT= 55048 IEndB= 55048 NGot= 939524096 MDV= 922143608 LenX= 922143608 LenY= 922131503 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523814 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18323315. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.50D-15 1.85D-09 XBig12= 1.92D+02 5.38D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.50D-15 1.85D-09 XBig12= 4.76D+01 1.37D+00. 51 vectors produced by pass 2 Test12= 4.50D-15 1.85D-09 XBig12= 3.23D-01 6.89D-02. 51 vectors produced by pass 3 Test12= 4.50D-15 1.85D-09 XBig12= 9.70D-05 1.13D-03. 31 vectors produced by pass 4 Test12= 4.50D-15 1.85D-09 XBig12= 9.73D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 4.50D-15 1.85D-09 XBig12= 4.89D-13 8.35D-08. 1 vectors produced by pass 6 Test12= 4.50D-15 1.85D-09 XBig12= 2.84D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.96D-15 Solved reduced A of dimension 239 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.591 3.023 97.635 -4.659 -1.573 73.960 222.077 4.433 151.805 -6.403 -4.605 131.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT480.200S 2018-04-13T01:33:43.000+02:00 -9.97700 -9.97666 -9.93716 -9.93657 -9.92105 -9.92023 -9.91851 -0.84150 -0.75119 -0.74079 -0.67846 -0.66729 -0.64043 -0.54231 -0.52740 -0.48790 -0.48402 -0.44815 -0.41251 -0.38603 -0.36444 -0.34898 -0.33851 -0.33309 -0.33132 -0.32409 -0.29638 -0.25240 -0.25083 -0.24964 -0.24229 -0.22697 -0.08183 -0.05420 -0.03484 0.02334 0.03759 0.03888 0.05374 0.06121 0.06738 0.08906 0.09608 0.10721 0.11776 0.12207 0.12736 0.13620 0.15881 0.17669 0.17997 0.18291 0.19778 0.21075 0.22288 0.25050 0.26710 0.27586 0.29594 0.30973 0.32112 0.32864 0.34065 0.34635 0.37305 0.38332 0.38643 0.40362 0.40886 0.41619 0.42188 0.43073 0.43736 0.45152 0.46700 0.46766 0.48069 0.50859 0.52199 0.52863 0.58447 0.62433 0.64354 0.66877 0.72923 0.91534 0.92183 0.97517 1.00253 1.02173 1.04154 1.10214 1.14028 1.17275 1.18423 1.20545 1.25421 1.30573 1.41309 6.50929 6.89606 22.38260 22.51146 22.55322 22.57109 22.61697 22.63322 22.68035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br C C C C C C C H H H H H H H H -0.015861 -0.006827 -0.196886 -0.182640 -0.510245 -0.464172 -0.482890 -0.208065 -0.185147 0.282094 0.268454 0.264499 0.246595 0.342302 0.344788 0.249600 0.254403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br Br C C C C C C C -0.015861 -0.006827 0.085208 0.085814 0.000849 -0.121870 -0.138102 0.041535 0.069256 0.00000 1.42688637e-01 1.13970981e+00 1.14230308e-01 1.24591095e+02 3.02328683e+00 9.76353088e+01 -4.65918385e+00 -1.57316067e+00 7.39596780e+01 -13.7038 -0.0005 -0.0005 -0.0004 11.3943 13.5441 73.4052 126.4109 153.3750 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 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 73.3961 126.3863 153.3735 235.9809 239.4221 303.8724 445.7284 477.1408 575.4196 673.1953 724.1969 732.9947 758.3806 816.8167 866.7465 897.4712 905.7747 923.9667 937.9664 945.0387 973.6733 991.9552 1058.5710 1087.6094 1109.1924 1142.5139 1163.3472 1165.3644 1202.9074 1209.2547 1247.0436 1260.4498 1268.7636 1283.3866 1320.3708 1469.3614 1583.9808 3026.8727 3101.7987 3107.9098 3112.0017 3117.1446 3128.3083 3171.0001 3204.3780 8.2233 6.3103 6.0518 4.2932 8.2743 4.5727 2.5736 2.2577 3.8895 4.6985 4.5266 1.6244 5.3486 3.5537 2.6019 2.3310 3.4266 1.6280 2.9551 1.8249 1.8061 1.8762 2.0578 1.1612 1.1712 1.3771 1.3447 1.1860 1.3762 1.2105 1.4629 1.4000 1.5290 1.4209 1.6997 1.0977 5.8412 1.0604 1.0894 1.1035 1.0896 1.0917 1.0911 1.0885 1.1095 0.0261 0.0594 0.0839 0.1409 0.2795 0.2488 0.3013 0.3028 0.7588 1.2546 1.3987 0.5142 1.8124 1.3970 1.1516 1.1062 1.6564 0.8189 1.5318 0.9603 1.0088 1.0877 1.3586 0.8093 0.8490 1.0591 1.0722 0.9490 1.1732 1.0429 1.3404 1.3105 1.4502 1.3789 1.7459 1.3964 8.6348 5.7241 6.1755 6.2798 6.2171 6.2497 6.2914 6.4487 6.7120 0.9392 0.0221 1.2399 0.8460 5.4949 4.1076 1.1121 0.5148 32.0805 24.8237 48.1954 73.0042 14.5100 8.1283 2.7806 10.6426 1.3893 9.4249 2.0025 7.5602 0.5116 4.8355 5.7000 1.5553 3.8180 1.3903 17.5339 11.9005 6.1263 11.2464 17.6986 5.8610 12.9652 3.1344 19.5813 14.4063 0.7729 25.3539 6.3094 18.2085 23.6395 7.0107 1.1165 3.5334 10.8878 35 35 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.13 0.08 0.05 0.14 0.09 -0.04 0.07 -0.15 -0.13 -0.13 -0.13 0.08 -0.12 -0.12 -0.11 -0.01 -0.15 -0.04 -0.03 -0.14 0.00 0.15 -0.18 0.01 0.03 -0.14 0.15 0.13 -0.13 -0.25 -0.24 -0.13 0.15 -0.12 -0.11 -0.13 -0.21 -0.09 -0.19 -0.05 -0.26 0.00 0.00 -0.24 -0.06 0.28 -0.21 0.02 0.05 -0.14 0.28 -0.10 0.05 -0.05 0.13 -0.03 0.06 -0.11 0.00 0.15 0.11 -0.04 -0.11 0.11 -0.07 0.13 -0.04 0.00 0.02 0.05 -0.03 -0.06 -0.23 0.07 -0.02 -0.09 0.01 -0.20 -0.20 -0.03 0.31 0.27 -0.05 -0.21 0.10 -0.08 0.17 0.22 -0.12 0.22 -0.08 0.08 -0.03 0.08 0.00 -0.02 -0.40 0.13 -0.01 -0.11 0.02 -0.36 -0.07 -0.08 -0.05 -0.04 0.11 -0.01 0.07 0.03 0.11 0.14 -0.01 0.02 0.22 0.14 0.07 -0.04 0.02 0.15 -0.01 0.01 0.13 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