Gaussian 09 GINC-KIMIK2033 CBGUSER 000189177 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 433.9497399999999 0 1 AuxInfo=1/0/N:10,11,9,13,12,14,2,1,8,7,4,5,6,3/E:(1,2)(4,5)(7,8)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2,11.1,12.1,13.1/rA:16IISO1O1O1N2N1C3C3C3C3C3C3HH/rB:;;s3;s3;s3;;s7;s3;s9;s9;s1s11;s2s10;s7s12s13;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25873.inp" -scrdir="/scratch/" chk=000189177.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 000189177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 127 32 16 16 16 14 14 12 12 12 12 12 12 1 1 126.9004000 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 5 5 0 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 7 7 9 9 10 10 11 11 12 13 12 13 4 5 6 9 8 14 10 11 13 15 12 16 14 14 2.1055 2.1056 1.4573 1.4586 1.4586 1.8996 1.1156 1.3747 1.3989 1.3989 1.3823 1.1077 1.3823 1.1077 1.4272 1.4271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 10 9 9 13 9 9 12 1 1 11 2 2 10 7 7 12 3 3 3 3 3 3 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 9 6 9 9 10 11 11 13 15 15 12 16 16 11 14 14 10 14 14 12 13 13 117.0964 117.0967 98.4661 117.8549 99.9619 99.964 119.1595 119.1506 121.6817 119.6561 118.4832 121.8567 119.6569 118.4787 121.8604 118.7514 121.5945 119.6541 118.7511 121.5942 119.6547 120.1642 120.1648 119.671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 8 8 7 7 14 14 1 1 -1 -2 180.0011 estimate D2E/DX2|estimate D2E/DX2 180.1114 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 4 4 5 5 6 6 3 3 11 11 3 3 10 10 9 9 15 15 9 9 16 16 1 1 11 11 2 2 10 10 3 3 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 10 11 10 11 10 11 13 15 13 15 12 16 12 16 2 14 2 14 1 14 1 14 7 13 7 13 7 12 7 12 89.4031 -89.5741 -151.0128 30.01 -30.1817 150.841 -177.3003 3.4128 1.6501 -177.6369 177.3005 -3.4121 -1.6499 177.6374 179.6535 -0.3842 -1.0844 178.8779 -179.6534 0.3839 1.0841 -178.8786 0.8761 -179.126 -179.1623 0.8356 -0.8764 179.1257 179.1624 -0.8355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 4095 NPrTT= 20369 LenC2= 3798 LenP2D= 12946. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 154 RedAO= T EigKep= 4.90D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.01070 0.01670 0.01850 0.01988 0.02072 0.02146 0.02213 0.02224 0.02586 0.03088 0.03929 0.08206 0.09973 0.13906 0.14278 0.14930 0.15626 0.15994 0.16089 0.20525 0.23662 0.24936 0.24987 0.25000 0.25001 0.25460 0.27149 0.27983 0.32845 0.33389 0.35845 0.39971 0.41884 0.44610 0.45421 0.46925 0.49729 0.51027 0.64326 0.92206 1.57677 RFO step: Lambda=-3.98907149D-07. 1 2 0.00065036 0.00000040 0.00000351 0.00000349 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 4.03116 4.03121 3.16192 3.09193 3.09194 3.60323 2.21331 2.56378 2.67378 2.67377 2.63434 2.07016 2.63434 2.07016 2.74317 2.74318 2.01596 2.01597 1.63501 2.07301 1.81693 1.81690 2.06167 2.06168 2.15934 2.07471 2.07130 2.13679 2.07466 2.07134 2.13679 2.10343 2.10969 2.07004 2.10339 2.10978 2.06999 2.08279 2.08280 2.11755 3.14098 3.14666 1.55450 -1.55447 -2.67870 0.49551 -0.49549 2.67872 -3.10142 0.06941 0.00558 -3.10677 3.10142 -0.06943 -0.00559 3.10675 -3.13099 0.00300 -0.01980 3.11420 3.13101 -0.00299 0.01982 -3.11418 0.00872 -3.12248 -3.14050 0.01148 -0.00873 3.12248 3.14049 -0.01149 0.00004 0.00003 0.00024 -0.00001 -0.00001 0.00005 -0.00040 0.00000 -0.00009 -0.00009 0.00007 -0.00002 0.00008 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00009 0.00000 -0.00003 -0.00002 -0.00006 -0.00006 0.00012 -0.00006 0.00004 0.00003 -0.00005 0.00003 0.00002 -0.00004 0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00009 0.00003 0.00035 0.00035 0.00035 0.00051 -0.00022 -0.00009 -0.00039 -0.00039 0.00020 -0.00004 0.00020 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00075 -0.00012 -0.00028 -0.00028 -0.00040 -0.00041 0.00082 -0.00049 0.00028 0.00020 -0.00046 0.00027 0.00019 -0.00018 0.00015 0.00003 -0.00014 0.00008 0.00006 0.00002 -0.00005 0.00003 0.00074 -0.00016 0.00012 -0.00042 0.00030 -0.00024 -0.00006 -0.00060 -0.00040 -0.00032 0.00014 0.00022 0.00040 0.00033 -0.00014 -0.00021 0.00004 0.00004 -0.00005 -0.00005 -0.00003 -0.00003 0.00004 0.00004 0.00015 0.00020 0.00015 0.00020 -0.00016 -0.00021 -0.00015 -0.00021 0.00017 0.00020 0.00005 -0.00017 -0.00017 0.00030 -0.00010 0.00012 0.00006 0.00006 0.00004 -0.00002 0.00004 -0.00002 -0.00007 -0.00005 0.00001 0.00000 0.00019 0.00000 -0.00010 -0.00008 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00004 0.00000 0.00005 -0.00005 -0.00008 -0.00004 0.00011 0.00001 -0.00012 0.00007 0.00001 0.00012 0.00006 0.00003 -0.00003 -0.00008 -0.00002 -0.00002 0.00004 0.00008 0.00002 0.00002 -0.00004 0.00016 -0.00017 0.00010 -0.00023 -0.00016 0.00016 -0.00009 0.00022 0.00023 -0.00002 -0.00009 -0.00035 -0.00023 0.00003 0.00010 0.00035 0.00025 0.00023 0.00040 0.00018 0.00018 0.00081 -0.00033 0.00003 -0.00033 -0.00033 0.00024 -0.00006 0.00024 -0.00006 -0.00006 -0.00007 0.00002 0.00000 0.00094 -0.00011 -0.00037 -0.00035 -0.00039 -0.00040 0.00081 -0.00048 0.00030 0.00018 -0.00046 0.00027 0.00019 -0.00016 0.00017 -0.00001 -0.00014 0.00013 0.00001 -0.00005 -0.00009 0.00014 0.00076 -0.00028 0.00018 -0.00041 0.00043 -0.00016 -0.00004 -0.00063 -0.00048 -0.00034 0.00012 0.00026 0.00048 0.00034 -0.00012 -0.00026 0.00020 -0.00013 0.00005 -0.00028 -0.00020 0.00012 -0.00005 0.00027 0.00038 0.00018 0.00005 -0.00014 -0.00038 -0.00018 -0.00005 0.00015 4.03141 4.03144 3.16232 3.09212 3.09212 3.60403 2.21298 2.56382 2.67344 2.67344 2.63458 2.07009 2.63458 2.07010 2.74311 2.74311 2.01598 2.01598 1.63595 2.07290 1.81656 1.81654 2.06128 2.06128 2.16015 2.07423 2.07160 2.13697 2.07420 2.07161 2.13698 2.10327 2.10986 2.07003 2.10325 2.10990 2.07000 2.08274 2.08271 2.11769 3.14173 3.14638 1.55469 -1.55488 -2.67827 0.49535 -0.49553 2.67809 -3.10190 0.06907 0.00571 -3.10650 3.10190 -0.06908 -0.00571 3.10649 -3.13080 0.00287 -0.01975 3.11392 3.13082 -0.00286 0.01977 -3.11391 0.00910 -3.12230 -3.14044 0.01134 -0.00911 3.12229 3.14044 -0.01135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000397 0.000065 0.003600 0.000651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.284558e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 3 7 7 9 9 10 10 11 11 12 13 12 13 4 5 6 9 8 14 10 11 13 15 12 16 14 14 2.1332 2.1332 1.6732 1.6362 1.6362 1.9067 1.1712 1.3567 1.4149 1.4149 1.394 1.0955 1.394 1.0955 1.4516 1.4516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 4 5 5 6 3 3 10 9 9 13 9 9 12 1 1 11 2 2 10 7 7 12 3 3 3 3 3 3 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 9 6 9 9 10 11 11 13 15 15 12 16 16 11 14 14 10 14 14 12 13 13 115.5058 115.5068 93.6792 118.7745 104.1024 104.1006 118.1249 118.1254 123.7211 118.872 118.6768 122.4289 118.8695 118.6791 122.4291 120.5176 120.8762 118.6048 120.5154 120.8812 118.6019 119.335 119.3357 121.3267 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 8 7 14 1 -1 179.9647 -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 4 4 5 5 6 6 3 3 11 11 3 3 10 10 9 9 15 15 9 9 16 16 1 1 11 11 2 2 10 3 3 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 10 11 10 11 10 11 13 15 13 15 12 16 12 16 2 14 2 14 1 14 1 14 7 13 7 13 7 12 7 89.0665 -89.0646 -153.4783 28.3906 -28.3894 153.4795 -177.6985 3.9769 0.3198 -178.0048 177.698 -3.9779 -0.3204 178.0038 -179.3928 0.172 -1.1342 178.4306 179.3938 -0.171 1.1357 -178.4291 0.4996 -178.9052 -179.9372 0.658 -0.5002 178.9047 179.9367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.9497399999999 AuxInfo=1/0/N:10,11,9,13,12,14,2,1,8,7,4,5,6,3/E:(1,2)(4,5)(7,8)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2,11.1,12.1,13.1/rA:16IISO1O1O1N2N1C3C3C3C3C3C3HH/rB:;;s3;s3;s3;;s7;s3;s9;s9;s1s11;s2s10;s7s12s13;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 6.177406 0.000000 5.842386 5.842542 0.000000 6.174776 6.172790 1.457320 0.000000 5.583103 6.827983 1.458605 2.487516 0.000000 6.827028 5.584691 1.458581 2.487499 2.498613 0.000000 3.277398 3.277402 6.053682 6.391299 6.487062 6.487334 0.000000 3.798761 3.798765 7.168944 7.476279 7.581438 7.581738 1.115576 0.000000 4.348010 4.348003 1.899573 2.558764 2.587382 2.587402 4.155331 5.270842 0.000000 4.923161 3.023941 2.855689 3.368925 3.828245 2.924233 3.682569 4.749392 1.398934 0.000000 3.023933 4.923150 2.855573 3.370373 2.923111 3.827529 3.682552 4.749376 1.398944 2.443302 0.000000 2.105549 4.435976 4.150404 4.567301 4.285140 4.952790 2.428613 3.436540 2.404490 2.817877 1.382326 0.000000 4.435973 2.105553 4.150488 4.566223 4.953239 4.286047 2.428616 3.436544 2.404481 1.382336 2.817862 2.467787 0.000000 3.101402 3.101398 4.679502 5.071802 5.151285 5.151507 1.374692 2.490267 2.780751 2.428943 2.428931 1.427151 1.427147 0.000000 6.028870 3.114289 2.934857 3.419553 4.133317 2.511083 4.603736 5.613680 2.159155 1.107678 3.430309 3.924260 2.180392 3.449910 0.000000 3.114363 6.028888 2.934577 3.421996 2.508896 4.131949 4.603787 5.613736 2.159142 3.430305 1.107712 2.180450 3.924275 3.449956 4.313842 0.000000 0.2578063 0.1941926 0.1132189 -14.22551 -10.07436 -10.03753 -10.03751 -9.97711 -9.97708 -9.97102 -7.91715 -5.93574 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6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S 1.03972 0.97572 1.00076 0.76458 1.05886 0.69184 0.36655 0.81956 0.01880 0.00878 0.01635 1.03972 0.97572 0.99983 0.76550 1.05887 0.69050 0.36790 0.81957 0.01877 0.00881 0.01635 0.74092 1.22756 0.97448 1.00692 1.18781 0.24007 1.79809 1.80083 1.80067 0.20942 0.20705 0.20726 0.72161 0.76584 0.76156 0.51167 0.30279 0.29866 1.13256 0.85903 0.96032 0.99899 1.16227 1.26991 0.96334 0.46987 0.46084 0.26496 1.13253 0.85907 0.95691 1.00206 1.19370 1.03037 1.18381 0.47011 0.31962 0.41521 1.13253 0.85907 0.95692 1.00207 1.19373 1.03067 1.18344 0.47020 0.31970 0.41491 1.15949 0.83044 0.89839 0.50439 1.05270 0.96353 1.00659 -0.04589 0.32779 0.29682 1.16059 0.82928 0.97453 0.88140 1.02046 0.71781 0.90324 0.11889 0.10997 0.17628 1.17460 0.81361 0.76928 0.61777 0.95357 0.91508 0.66414 0.09094 0.04802 0.21129 1.17437 0.81395 0.75793 0.53752 0.90480 0.97341 0.74527 -0.11021 0.12538 0.16469 1.17437 0.81395 0.75792 0.53772 0.90499 0.97322 0.74527 -0.10956 0.12485 0.16475 1.17451 0.81385 0.74497 0.74325 0.92439 0.81734 0.80135 0.22903 -0.00288 0.29552 1.17451 0.81385 0.74497 0.74320 0.92422 0.81748 0.80138 0.22885 -0.00269 0.29552 1.17420 0.81408 0.75944 0.25498 0.73477 0.95146 0.95156 0.05139 -0.59177 0.17172 0.49459 0.19091 0.49455 0.19086 13.5401 0.0187 -0.1046 13.5406 -133.8470 -104.9072 -123.1874 -0.0375 0.1064 -0.0127 -13.1998 15.7400 -2.5402 -0.0375 0.1064 -0.0127 47.3768 0.0634 -8.9240 26.5208 -0.0254 1.0675 -5.1495 -0.0038 4.9679 -0.0274 -4191.4948 -2421.9050 -272.5278 -1.3374 -6.8229 -0.9986 0.5424 27.5590 0.9676 -1069.5569 -769.9185 -520.3010 0.2512 -18.6959 -0.3831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.9497399999999 AuxInfo=1/0/N:10,11,9,13,12,14,2,1,8,7,4,5,6,3/E:(1,2)(4,5)(7,8)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2,11.1,12.1,13.1/rA:16IISO1O1O1N2N1C3C3C3C3C3C3HH/rB:;;s3;s3;s3;;s7;s3;s9;s9;s1s11;s2s10;s7s12s13;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 6.233419 0.000000 5.915065 5.915031 0.000000 6.212086 6.212093 1.673215 0.000000 5.746056 7.111363 1.636180 2.799006 0.000000 7.111347 5.745897 1.636186 2.799027 2.816292 0.000000 3.275799 3.275976 6.034946 6.325353 6.643014 6.642957 0.000000 3.802588 3.804071 7.206048 7.456989 7.787023 7.787249 1.171231 0.000000 4.410706 4.410732 1.906747 2.616254 2.798762 2.798733 4.129076 5.300297 0.000000 5.006793 3.084472 2.860271 3.386087 4.056336 3.070188 3.679764 4.798279 1.414901 0.000000 3.084480 5.006875 2.860273 3.386069 3.070246 4.056318 3.679776 4.797881 1.414896 2.495323 0.000000 2.133199 4.508574 4.164310 4.556334 4.440675 5.181392 2.424359 3.477248 2.418652 2.873784 1.394032 0.000000 4.508501 2.133223 4.164329 4.556370 5.181455 4.440614 2.424374 3.477829 2.418690 1.394033 2.873842 2.530926 0.000000 3.136239 3.136341 4.678362 5.034922 5.333183 5.333121 1.356697 2.527920 2.772380 2.447050 2.447079 1.451622 1.451628 0.000000 6.099783 3.197915 2.930733 3.452249 4.346361 2.588544 4.601861 5.662636 2.165550 1.095479 3.464231 3.966866 2.186610 3.463881 0.000000 3.197956 6.099867 2.930784 3.452267 2.588653 4.346402 4.601858 5.662026 2.165573 3.464252 1.095482 2.186613 3.966927 3.463904 4.328455 0.000000 0.2478049 0.1888798 0.1100595 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 4095 NPrTT= 20369 LenC2= 3783 LenP2D= 12809. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 154 RedAO= T EigKep= 5.71D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -984.169189434891 -982.936481704189 1.232707730702 -983.842151929036 -0.905670224847 -978.829160274903 5.012991654133 -984.538235150256 -5.709074875353 -984.520586497056 0.017648653200 -984.751928910413 -0.231342413357 -984.759730998192 -0.007802087779 -984.766991982281 -0.007260984089 -984.768950064179 -0.001958081898 -984.769180222288 -0.000230158108 -984.769189784609 -0.000009562321 -984.769191530756 -0.000001746147 -984.769192183322 -0.000000652566 -984.769192308106 -0.000000124784 -984.769192596501 -0.000000288395 -984.769192812793 -0.000000216292 -984.769192845433 -0.000000032639 -984.769192846235 -0.000000000803 -984.769192846439 -0.000000000203 -984.769192846467 -0.000000000028 -984.769192846 21 9.672640087323e+02 -4.115104205378e+03 1.259293002930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181518. IVT= 91578 IEndB= 91578 NGot= 939524096 MDV= 868204439 LenX= 868204439 LenY= 868180282 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.32710232e+00 7.36101267e-03 -4.11640930e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 53 53 16 8 8 8 7 7 6 6 6 6 6 6 1 1 0.007350884 0.009374410 0.000049669 0.007377862 -0.009356769 0.000063212 0.086923220 0.000173969 -0.018778692 -0.029267282 -0.000186324 0.185195158 -0.041454976 0.152454956 -0.083470631 -0.041070064 -0.152476981 -0.083723105 -0.132546770 -0.000192612 -0.004386597 0.123392310 0.000177078 0.003653431 0.006382940 0.000022670 0.000276364 -0.007885568 -0.016778383 0.000516693 -0.007946890 0.016763963 0.000491605 0.003431877 0.012748286 -0.000099863 0.003465188 -0.012749050 -0.000082954 0.013114426 0.000025003 0.000626868 0.004356893 0.006668777 -0.000171833 0.004375951 -0.006668994 -0.000159327 0.185195158 0.054280241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -984.860047067546 -984.860045924139 0.000001143406 -984.859742435116 0.000303489023 -984.859850319058 -0.000107883942 -984.860050409300 -0.000200090242 -984.860071362312 -0.000020953012 -984.860072482007 -0.000001119695 -984.860072529486 -0.000000047479 -984.860072532111 -0.000000002625 -984.860072532233 -0.000000000123 -984.860072532431 -0.000000000198 -984.860072532524 -0.000000000093 -984.860072532535 -0.000000000010 -984.860072532538 -0.000000000003 -984.860072533 14 9.653516155109e+02 -4.051989497776e+03 1.229235100435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181518. IVT= 91578 IEndB= 91578 NGot= 939524096 MDV= 868204439 LenX= 868204439 LenY= 868180282 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.301983 -18.760089 -18.755633 -18.755630 -14.239888 -14.211367 -10.074725 -10.043951 -10.043929 -10.000848 -9.987715 -9.987690 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0.795447 0.822534 0.824400 0.864065 0.919377 0.927347 0.949676 0.958439 1.012486 1.030365 1.095631 1.158877 1.225265 1.250565 1.302781 1.313264 1.390093 1.400130 1.580224 5.029993 5.053499 5.086713 7.279708 12.691627 13.446072 22.185387 22.458878 22.481134 22.545466 22.631778 22.703943 31.175646 31.415865 41.405032 41.424950 41.469654 191.518814 121.098640 29.119565 29.118775 29.119005 22.039787 22.047780 15.955505 15.956122 15.958277 15.953246 15.952538 15.954677 18.408945 17.473386 17.474913 17.478836 2.447705 2.568718 1.768674 2.852004 2.850770 1.721903 1.373082 1.294148 0.956870 1.145840 1.308111 2.364208 2.119206 1.535940 1.587483 1.983377 1.639448 2.034326 1.341029 1.109208 1.207752 1.656743 2.378744 2.426128 1.368647 0.898238 1.306069 0.583199 0.597901 0.713941 0.834460 2.209326 2.202098 2.192431 2.298502 2.204630 2.484950 2.304547 2.009774 1.393452 1.459043 1.327949 1.954637 3.514054 2.792542 1.131783 0.639196 0.476464 1.196312 0.417643 0.299553 0.183255 2.674747 2.944442 2.913881 1.302906 1.234368 1.722370 0.957956 1.785533 1.420283 1.368914 1.323924 1.506307 1.840014 1.484796 1.555591 1.357475 2.100629 2.189204 1.604505 1.557595 1.768275 2.265831 2.144514 1.708829 1.888296 2.155636 1.685559 2.472558 1.661496 1.685746 2.581964 3.176173 2.648650 2.087245 3.195740 2.502269 2.519715 2.651531 2.514006 2.502549 2.012786 2.547416 1.323307 2.314964 1.134881 2.110280 2.718365 2.933673 2.742269 2.550031 2.545403 2.464036 2.642007 2.792918 2.800059 3.190482 2.582968 2.934202 2.395922 2.664155 2.170080 3.734831 2.619561 3.515273 3.684535 4.845909 4.181047 4.843993 13.845632 13.850633 13.863641 29.653557 2.893306 2.946862 57.386852 57.403133 57.340812 57.376529 57.384575 57.382679 80.074009 80.059740 105.858657 105.856874 105.853161 495.278309 9.653516155109D+02 PT1865.600S 2017-10-24T17:43:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I I S O O O N N C C C C C C H H 0.238469 0.238453 1.236779 -0.542108 -0.563380 -0.563240 0.005755 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0.71178 0.72597 0.73373 0.74341 0.75769 0.76683 0.77914 0.79545 0.82253 0.82440 0.86406 0.91938 0.92735 0.94968 0.95844 1.01249 1.03036 1.09563 1.15888 1.22526 1.25057 1.30278 1.31326 1.39009 1.40013 1.58022 5.02999 5.05350 5.08671 7.27971 12.69163 13.44607 22.18539 22.45888 22.48113 22.54547 22.63178 22.70394 31.17565 31.41586 41.40503 41.42495 41.46965 191.51881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.30198 -18.76009 -18.75563 -18.75563 -14.23989 -14.21137 -10.07472 -10.04395 -10.04393 -10.00085 -9.98771 -9.98769 -7.89180 -5.91079 -5.91060 -5.90956 -1.13814 -0.97987 -0.91599 -0.86674 -0.85783 -0.83786 -0.79151 -0.73503 -0.69892 -0.69201 -0.62624 -0.61162 -0.56515 -0.54135 -0.53639 -0.49892 -0.48131 -0.48064 -0.44315 -0.44078 -0.42344 -0.41584 -0.39873 -0.39553 -0.37584 -0.34856 -0.32810 -0.30088 -0.29538 -0.29535 -0.27560 -0.24707 -0.24705 -0.23975 -0.23478 -0.23435 -0.20991 -0.20514 -0.20081 -0.14621 -0.11809 -0.11419 -0.09760 -0.07264 -0.02405 0.00237 0.00803 0.01413 0.01831 0.02514 0.02664 0.02862 0.03587 0.04169 0.05346 0.09463 0.11402 0.14122 0.15021 0.15950 0.21350 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S 1.04029 0.97417 0.98918 0.76713 1.05961 0.67942 0.38280 0.82133 0.01800 0.00886 0.01588 1.04029 0.97418 0.98823 0.76806 1.05962 0.67809 0.38411 0.82134 0.01797 0.00890 0.01587 0.74106 1.22735 0.97778 1.00510 1.16627 0.51146 1.79601 1.79701 1.79685 0.21008 0.20770 0.20809 0.67869 0.71356 0.70685 0.49438 0.32135 0.35934 1.13292 0.85888 0.98465 1.00442 1.12998 1.26931 0.82786 0.48154 0.51604 0.29291 1.13287 0.85890 0.98097 1.00786 1.18903 0.91308 1.15380 0.49406 0.34163 0.45574 1.13287 0.85890 0.98097 1.00786 1.18943 0.91237 1.15411 0.49430 0.34123 0.45590 1.15950 0.83053 0.89315 0.54741 1.03531 0.95587 1.00769 -0.06691 0.34828 0.31476 1.16072 0.82924 0.98415 0.90110 0.96717 0.69794 0.92217 0.11975 0.12735 0.20705 1.17463 0.81370 0.76687 0.61895 0.88088 0.92135 0.70638 0.03238 0.03491 0.23959 1.17439 0.81399 0.76008 0.53657 0.90474 0.96382 0.74618 -0.07459 0.10956 0.16800 1.17439 0.81399 0.76008 0.53658 0.90496 0.96358 0.74620 -0.07373 0.10875 0.16800 1.17456 0.81389 0.74446 0.74654 0.91099 0.80558 0.79767 0.22444 0.00770 0.29135 1.17456 0.81389 0.74446 0.74658 0.91086 0.80571 0.79765 0.22429 0.00786 0.29134 1.17424 0.81412 0.75955 0.29277 0.75159 0.93663 0.93210 0.03425 -0.58326 0.17311 0.49798 0.18024 0.49798 0.18024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I I S O O O N N C C C C C C H H 0.243330 0.243343 1.081079 -0.498512 -0.527940 -0.527946 -0.025589 0.083358 -0.189653 -0.102741 -0.102787 -0.517177 -0.517213 0.714903 0.321773 0.321774 0.00000 5.08948961e+00 6.89698135e-03 -1.15905471e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.9362 0.0175 -0.2946 12.9396 -137.7190 -104.4264 -124.1121 -0.0465 -0.0459 -0.0092 -15.6332 17.6594 -2.0263 -0.0465 -0.0459 -0.0092 44.5445 0.1135 -9.6848 31.9611 -0.0388 4.3987 -7.4528 -0.0259 4.8336 -0.0182 -4418.7068 -2485.1243 -301.0395 -1.6681 -43.4864 -1.2036 0.2977 10.9775 0.6106 -1096.0343 -799.8935 -538.7069 0.1371 -23.3029 -0.3517 0 -984.8600725 5.833E-9 1.176E-4 -11.6228688,13.1293484,-1.5064796,-0.0345871,-0.0341229,-0.0068645 C01 [X(C6H2I2N2O3S1)] 5.0894896 0.006897 -0.1159055 @ 0.000000249 0.000045837 -0.000002426 0.000007883 -0.000027993 -0.000002322 -0.000025139 -0.000004435 -0.000210908 -0.000046175 -0.000000860 0.000239036 0.000009573 -0.000007038 -0.000008173 0.000008696 0.000011311 -0.000005673 0.000400366 0.000026379 0.000036928 -0.000396390 -0.000020317 -0.000016587 0.000315390 -0.000000076 -0.000020684 -0.000215820 -0.000018986 -0.000007957 -0.000217491 0.000012404 -0.000008569 0.000106456 -0.000069100 0.000014163 0.000094419 0.000091895 0.000014302 -0.000068087 -0.000039410 -0.000014654 0.000013717 0.000012416 -0.000003279 0.000012355 -0.000012027 -0.000003197 433.9497399999999 AuxInfo=1/0/N:10,11,9,13,12,14,2,1,8,7,4,5,6,3/E:(1,2)(4,5)(7,8)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2,11.1,12.1,13.1/rA:16IISO1O1O1N2N1C3C3C3C3C3C3HH/rB:;;s3;s3;s3;;s7;s3;s9;s9;s1s11;s2s10;s7s12s13;s10;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000189177 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H2I2N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 433.9497399999999 0 1 AuxInfo=1/0/N:10,11,9,13,12,14,2,1,8,7,4,5,6,3/E:(1,2)(4,5)(7,8)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2,11.1,12.1,13.1/rA:16IISO1O1O1N2N1C3C3C3C3C3C3HH/rB:;;s3;s3;s3;;s7;s3;s9;s9;s1s11;s2s10;s7s12s13;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26502.inp" -scrdir="/scratch/" chk=000189177-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 000189177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 127 32 16 16 16 14 14 12 12 12 12 12 12 1 1 126.9004000 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 5 5 0 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000400 0.000117 0.007396 0.001456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.940172e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 872.5427747163 154 346 154 53 53 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.9497399999999 AuxInfo=1/0/N:10,11,9,13,12,14,2,1,8,7,4,5,6,3/E:(1,2)(4,5)(7,8)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2,11.1,12.1,13.1/rA:16IISO1O1O1N2N1C3C3C3C3C3C3HH/rB:;;s3;s3;s3;;s7;s3;s9;s9;s1s11;s2s10;s7s12s13;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 6.233418 0.000000 5.915065 5.915030 0.000000 6.212086 6.212092 1.673214 0.000000 5.746056 7.111362 1.636180 2.799005 0.000000 7.111347 5.745897 1.636186 2.799027 2.816291 0.000000 3.275799 3.275976 6.034945 6.325352 6.643014 6.642957 0.000000 3.802588 3.804071 7.206048 7.456988 7.787022 7.787249 1.171231 0.000000 4.410706 4.410731 1.906747 2.616253 2.798762 2.798734 4.129076 5.300297 0.000000 5.006792 3.084471 2.860270 3.386086 4.056336 3.070188 3.679764 4.798279 1.414901 0.000000 3.084480 5.006874 2.860274 3.386069 3.070246 4.056318 3.679776 4.797881 1.414897 2.495323 0.000000 2.133199 4.508573 4.164310 4.556334 4.440675 5.181392 2.424359 3.477247 2.418652 2.873784 1.394032 0.000000 4.508501 2.133222 4.164329 4.556370 5.181455 4.440614 2.424374 3.477828 2.418690 1.394033 2.873843 2.530926 0.000000 3.136239 3.136340 4.678362 5.034922 5.333183 5.333122 1.356696 2.527919 2.772380 2.447050 2.447079 1.451621 1.451629 0.000000 6.099782 3.197914 2.930732 3.452249 4.346361 2.588544 4.601860 5.662635 2.165550 1.095479 3.464231 3.966865 2.186610 3.463881 0.000000 3.197956 6.099866 2.930784 3.452267 2.588653 4.346402 4.601857 5.662025 2.165573 3.464251 1.095481 2.186614 3.966928 3.463904 4.328455 0.000000 C6H2I2N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.9497399999999 AuxInfo=1/0/N:10,11,9,13,12,14,2,1,8,7,4,5,6,3/E:(1,2)(4,5)(7,8)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2,11.1,12.1,13.1/rA:16IISO1O1O1N2N1C3C3C3C3C3C3HH/rB:;;s3;s3;s3;;s7;s3;s9;s9;s1s11;s2s10;s7s12s13;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.2478049 0.1888799 0.1100595 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= 4095 NPrTT= 20369 LenC2= 3783 LenP2D= 12809. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 154 RedAO= T EigKep= 5.71D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -984.202410856433 -983.127025447515 1.075385408917 -981.505213603963 1.621811843553 -978.951112590737 2.554101013225 -983.772577743681 -4.821465152943 -984.451677830067 -0.679100086387 -979.031133235111 5.420544594956 -984.683382445810 -5.652249210699 -984.785118230907 -0.101735785097 -984.818722599416 -0.033604368509 -984.855185375049 -0.036462775633 -984.858511723196 -0.003326348147 -984.859856214538 -0.001344491342 -984.860054857979 -0.000198643441 -984.860065836703 -0.000010978724 -984.860070561349 -0.000004724646 -984.860071297659 -0.000000736311 -984.860071405692 -0.000000108033 -984.860071432291 -0.000000026599 -984.860071442331 -0.000000010040 -984.860071443371 -0.000000001040 -984.860071443602 -0.000000000231 -984.860071443634 -0.000000000033 -984.860071444 23 9.653516232456e+02 -4.051989637081e+03 1.229235167676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181762. IVT= 91822 IEndB= 91822 NGot= 939524096 MDV= 868204195 LenX= 868204195 LenY= 868180038 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523778 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73095162. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 50 vectors produced by pass 0 Test12= 1.05D-14 1.96D-09 XBig12= 7.84D+04 2.57D+02. AX will form 50 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.05D-14 1.96D-09 XBig12= 1.45D+04 2.78D+01. 48 vectors produced by pass 2 Test12= 1.05D-14 1.96D-09 XBig12= 1.98D+02 2.64D+00. 48 vectors produced by pass 3 Test12= 1.05D-14 1.96D-09 XBig12= 4.41D-01 1.63D-01. 48 vectors produced by pass 4 Test12= 1.05D-14 1.96D-09 XBig12= 4.85D-04 4.99D-03. 24 vectors produced by pass 5 Test12= 1.05D-14 1.96D-09 XBig12= 1.84D-07 4.80D-05. 4 vectors produced by pass 6 Test12= 1.05D-14 1.96D-09 XBig12= 3.95D-11 7.12D-07. 1 vectors produced by pass 7 Test12= 1.05D-14 1.96D-09 XBig12= 1.86D-14 3.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.71D-13 Solved reduced A of dimension 271 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.693 -0.061 358.942 0.001 1.924 70.338 530.385 -0.7163288 .566 -0.059 218.596 252.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT749.900S 2017-10-24T17:46:44.000+02:00 -88.30198 -18.76009 -18.75563 -18.75563 -14.23989 -14.21137 -10.07472 -10.04395 -10.04393 -10.00085 -9.98771 -9.98769 -7.89180 -5.91079 -5.91060 -5.90956 -1.13814 -0.97987 -0.91599 -0.86674 -0.85783 -0.83786 -0.79151 -0.73503 -0.69892 -0.69201 -0.62624 -0.61162 -0.56515 -0.54135 -0.53639 -0.49892 -0.48131 -0.48064 -0.44315 -0.44078 -0.42344 -0.41584 -0.39873 -0.39553 -0.37584 -0.34856 -0.32810 -0.30088 -0.29538 -0.29535 -0.27560 -0.24707 -0.24705 -0.23975 -0.23478 -0.23435 -0.20991 -0.20514 -0.20081 -0.14621 -0.11809 -0.11418 -0.09760 -0.07264 -0.02405 0.00237 0.00803 0.01412 0.01831 0.02513 0.02664 0.02862 0.03587 0.04169 0.05346 0.09463 0.11402 0.14122 0.15021 0.15950 0.21350 0.23046 0.23098 0.26564 0.27202 0.27448 0.28936 0.29443 0.30874 0.33530 0.33585 0.33862 0.34104 0.35467 0.36646 0.38669 0.38692 0.39366 0.40208 0.42388 0.45689 0.46020 0.49555 0.50268 0.50492 0.53564 0.55220 0.55479 0.58247 0.60470 0.63467 0.64019 0.66667 0.66939 0.71178 0.72597 0.73373 0.74341 0.75769 0.76683 0.77914 0.79545 0.82253 0.82440 0.86406 0.91938 0.92735 0.94968 0.95844 1.01249 1.03036 1.09563 1.15888 1.22527 1.25056 1.30278 1.31326 1.39009 1.40013 1.58023 5.02999 5.05350 5.08671 7.27971 12.69163 13.44607 22.18539 22.45888 22.48113 22.54547 22.63178 22.70394 31.17565 31.41587 41.40503 41.42495 41.46965 191.51881 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I I S O O O N N C C C C C C H H 0.243330 0.243344 1.081078 -0.498512 -0.527940 -0.527946 -0.025590 0.083358 -0.189650 -0.102740 -0.102794 -0.517179 -0.517212 0.714905 0.321774 0.321775 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I I S O O O N N C C C C C C 0.243330 0.243344 1.081078 -0.498512 -0.527940 -0.527946 -0.025590 0.083358 -0.189650 0.219034 0.218981 -0.517179 -0.517212 0.714905 0.00000 9.62219055e-04 -5.08886719e+00 -1.40741096e-01 2.28692604e+02 -6.13368839e-02 3.58942326e+02 1.33547666e-03 1.92400579e+00 7.03383254e+01 -3.2103 -2.9170 0.0006 0.0014 0.0017 2.4223 24.1260 42.7354 52.1556 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 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 24.1233 42.7354 52.1555 71.2360 89.6913 111.6228 125.9877 154.6130 162.1650 183.6065 225.8361 248.4432 262.9838 301.0400 336.4868 395.7816 414.0976 443.2814 486.8682 556.2359 567.1077 572.8958 669.0930 692.4014 720.2005 760.7248 795.7488 866.3321 890.6332 912.0278 1007.0639 1053.8710 1179.6270 1200.5234 1322.3881 1336.8433 1406.4823 1485.7741 1525.9724 2033.7918 3149.1492 3151.3443 16.6844 14.4915 15.9106 21.9991 34.8463 12.2940 15.0193 4.7794 34.6008 14.8606 12.8620 8.2878 12.4327 11.4192 16.0772 9.6133 20.5829 13.2003 5.4321 6.6949 8.1181 8.0842 9.8367 16.7215 4.7351 8.0186 15.3566 17.5160 1.4640 1.3447 7.6798 2.5620 1.5381 3.7270 3.3690 2.6078 8.7497 9.9189 7.1914 13.9578 1.0921 1.0941 0.0057 0.0156 0.0255 0.0658 0.1652 0.0903 0.1405 0.0673 0.5361 0.2952 0.3865 0.3014 0.5066 0.6097 1.0725 0.8872 2.0795 1.5282 0.7587 1.2204 1.5383 1.5633 2.5946 4.7232 1.4471 2.7340 5.7292 7.7456 0.6842 0.6590 4.5890 1.6765 1.2610 3.1649 3.4711 2.7459 10.1979 12.9009 9.8663 34.0158 6.3812 6.4016 0.0471 1.4066 2.7273 4.9547 0.7199 5.9890 0.1309 0.0610 0.7861 0.8996 8.4129 2.5657 0.6138 19.0458 11.6397 0.6193 47.1968 0.9967 0.0051 13.6789 1.7031 2.5141 71.4168 4.5172 19.8454 5.7742 59.2733 46.6362 21.0923 0.0811 54.6520 0.6125 13.9774 7.7543 45.9348 0.3746 119.7888 168.7337 132.5245 1132.1671 5.8770 22.8138 53 53 16 8 8 8 7 7 6 6 6 6 6 6 1 1 0.00 0.00 -0.06 0.00 0.00 0.06 0.01 0.00 0.00 -0.60 0.00 0.00 0.27 -0.03 0.49 0.27 0.03 -0.49 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.06 0.00 -0.01 0.06 0.00 0.01 0.01 0.00 0.46 -0.05 0.00 -0.16 -0.11 0.00 -0.16 -0.11 0.00 -0.02 -0.39 0.00 -0.03 -0.66 0.00 -0.01 0.13 0.00 0.00 0.12 0.00 0.00 0.12 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.11 0.00 0.00 0.17 0.00 0.00 0.17 0.01 0.01 0.10 -0.01 0.01 0.10 0.00 -0.02 -0.09 0.00 -0.59 -0.02 0.00 0.19 0.06 0.00 0.19 0.06 0.00 0.00 -0.27 0.00 0.00 -0.37 0.00 0.00 -0.27 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.01 -0.17 0.00 0.01 -0.17 0.00 0.00 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