Gaussian 09 GINC-KIMIK2032 CBGUSER 000148497 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.17409999999995 0 1 AuxInfo=1/0/N:12,13,11,8,7,9,5,6,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23SON2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s2s7;s1s3s4;s8s9;s4;s2;s7;s8;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32533.inp" -scrdir="/scratch/" chk=000148497.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000148497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 11 12 12 12 13 13 13 6 10 9 13 5 10 10 12 17 6 7 8 9 14 11 15 11 16 18 19 20 21 22 23 1.7242 1.7103 1.3623 1.4261 1.3872 1.3126 1.3597 1.4584 1.0165 1.3981 1.4119 1.4041 1.3979 1.0834 1.3972 1.0857 1.3905 1.0874 1.0943 1.0944 1.0939 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 9 5 10 10 12 3 3 6 1 1 5 5 5 9 6 6 11 2 2 7 1 1 3 8 8 9 4 4 4 18 18 19 2 2 2 21 21 22 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 13 10 12 17 17 6 7 7 5 8 8 9 14 14 11 15 15 7 11 11 3 4 4 9 16 16 18 19 20 19 20 20 21 22 23 22 23 23 89.6722 117.0305 109.5695 124.5769 119.4072 116.0159 115.1734 126.149 118.6775 109.0815 129.0395 121.879 119.7496 116.2769 123.9735 118.293 121.2492 120.4578 119.63 119.8357 120.5343 116.5034 119.3032 124.1934 120.8666 119.1156 120.0178 110.5621 110.5611 109.6695 109.2587 108.3614 108.3694 107.1444 111.6034 111.5976 106.8997 106.8973 112.3283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 13 13 9 9 9 10 10 5 5 12 12 17 17 10 10 10 17 17 17 3 3 7 7 3 3 6 6 1 1 5 5 5 5 14 14 6 6 15 15 2 2 7 7 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 10 10 9 9 13 13 13 5 5 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 5 8 3 4 7 11 21 22 23 6 7 1 4 1 3 1 3 18 19 20 18 19 20 1 8 1 8 9 14 9 14 11 15 11 15 2 11 2 11 9 16 9 16 8 16 8 16 0.009 -179.9935 -0.0099 179.9585 -0.014 179.9955 -179.9898 63.3076 -63.2932 0.0 180.0 0.0075 -179.9592 179.9451 -0.0891 0.0302 179.9961 60.5657 -60.5623 179.9971 -119.5168 119.3551 -0.0855 -0.007 179.9952 179.993 -0.0048 -179.9906 0.0 0.0094 180.0 179.9981 0.0028 -0.0046 -179.9999 -179.9952 -0.0047 0.015 -179.9945 0.0095 179.9952 -179.9951 -0.0094 179.9855 -0.0001 -0.0049 -179.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4795 LenP2D= 16146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.20D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00920 0.01346 0.01437 0.01819 0.01916 0.02009 0.02026 0.02051 0.02079 0.02154 0.02156 0.02170 0.02177 0.02190 0.02225 0.02289 0.07430 0.07551 0.09935 0.10696 0.11909 0.15617 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16045 0.16363 0.16437 0.21277 0.22455 0.23469 0.24306 0.24731 0.25018 0.25365 0.25866 0.30792 0.33472 0.34174 0.34207 0.34281 0.34316 0.34375 0.34676 0.35190 0.35375 0.36311 0.37311 0.40736 0.41276 0.43736 0.44129 0.44921 0.45330 0.46370 0.46902 0.50125 0.53329 0.57412 0.58287 RFO step: Lambda=-6.22355001D-06. 1 2 3 0.00181645 0.00000258 0.00000000 0.00000139 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 3.45218 3.53538 2.65920 2.76674 2.66165 2.49960 2.58986 2.77698 1.92256 2.70391 2.67514 2.65773 2.67047 2.06381 2.66371 2.06737 2.68750 2.06605 2.08775 2.08778 2.08239 2.07790 2.09338 2.09338 1.50348 2.04737 1.94833 2.10965 2.08019 2.09334 2.02569 2.16810 2.08940 1.92561 2.23796 2.11961 2.07025 2.06977 2.14317 2.07134 2.12003 2.09182 2.16609 2.00065 2.11645 2.02167 2.08044 2.18108 2.09933 2.11604 2.06782 1.93317 1.93328 1.90167 1.87907 1.90818 1.90819 1.83509 1.94358 1.94358 1.91564 1.91564 1.90913 0.00000 3.14159 -0.00001 3.14153 -0.00004 3.14155 -3.14156 1.06805 -1.06797 -0.00002 3.14158 0.00002 -3.14152 3.14151 -0.00013 0.00045 -3.14120 1.04139 -1.04242 3.14104 -2.10073 2.09864 -0.00109 0.00001 -3.14158 -3.14159 0.00001 3.14159 0.00000 0.00001 -3.14159 3.14158 0.00000 -0.00002 3.14159 3.14159 -0.00001 -0.00001 3.14159 0.00001 -3.14158 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -0.00102 0.00071 -0.00060 -0.00032 -0.00011 -0.00050 -0.00005 -0.00011 0.00007 0.00043 0.00004 0.00039 0.00002 0.00022 -0.00002 0.00005 0.00013 0.00011 0.00006 0.00006 0.00018 0.00027 0.00000 0.00000 0.00000 0.00000 0.00020 0.00023 -0.00004 -0.00019 -0.00024 0.00012 0.00012 0.00023 -0.00003 -0.00020 -0.00005 -0.00007 0.00013 -0.00003 -0.00001 0.00004 -0.00018 0.00013 0.00004 -0.00019 -0.00010 0.00029 0.00011 -0.00022 0.00011 0.00002 0.00002 -0.00002 0.00005 -0.00004 -0.00004 0.00013 -0.00002 -0.00002 -0.00007 -0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00261 0.00035 0.00045 -0.00029 -0.00131 -0.00044 0.00023 -0.00004 -0.00096 0.00012 0.00001 -0.00011 -0.00019 -0.00005 -0.00013 -0.00037 -0.00007 -0.00012 -0.00012 -0.00023 -0.00014 -0.00024 -0.00024 -0.00055 -0.00047 0.00076 0.00039 -0.00024 -0.00015 -0.00003 0.00003 -0.00001 0.00045 -0.00061 0.00016 -0.00004 -0.00020 0.00024 -0.00008 -0.00009 0.00017 -0.00021 0.00021 0.00000 -0.00063 -0.00098 0.00161 -0.00004 0.00007 -0.00003 -0.00001 -0.00001 0.00002 0.00028 -0.00015 -0.00015 -0.00043 -0.00021 -0.00021 -0.00001 -0.00001 0.00081 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00037 -0.00038 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00000 0.00000 0.00015 -0.00019 -0.00002 0.00019 -0.00016 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00315 0.00160 -0.00111 -0.00068 -0.00014 -0.00054 0.00001 -0.00047 0.00013 0.00120 0.00000 0.00080 0.00002 0.00054 -0.00008 0.00015 0.00027 0.00028 0.00016 0.00016 0.00060 0.00078 0.00002 0.00002 0.00022 0.00062 0.00062 0.00092 0.00003 -0.00095 -0.00089 0.00032 0.00056 0.00082 -0.00008 -0.00074 -0.00021 -0.00050 0.00071 -0.00004 -0.00010 0.00014 -0.00043 0.00047 -0.00004 -0.00079 -0.00013 0.00091 0.00047 -0.00124 0.00077 0.00008 0.00007 -0.00020 0.00068 -0.00032 -0.00032 0.00122 -0.00005 -0.00006 -0.00062 -0.00062 0.00013 -0.00003 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00004 -0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00005 0.00045 -0.00049 -0.00001 0.00049 -0.00045 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00298 0.00420 -0.00075 -0.00023 -0.00043 -0.00185 -0.00042 -0.00024 0.00009 0.00024 0.00012 0.00081 -0.00009 0.00036 -0.00013 0.00002 -0.00010 0.00021 0.00004 0.00004 0.00037 0.00064 -0.00022 -0.00022 -0.00032 0.00014 0.00138 0.00131 -0.00021 -0.00110 -0.00091 0.00036 0.00056 0.00128 -0.00069 -0.00058 -0.00025 -0.00070 0.00095 -0.00012 -0.00019 0.00031 -0.00064 0.00068 -0.00004 -0.00142 -0.00111 0.00252 0.00043 -0.00117 0.00074 0.00007 0.00006 -0.00017 0.00096 -0.00047 -0.00047 0.00079 -0.00026 -0.00027 -0.00063 -0.00063 0.00094 -0.00003 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00041 -0.00043 -0.00001 0.00001 -0.00002 0.00001 0.00005 0.00002 -0.00003 -0.00005 0.00061 -0.00068 -0.00003 0.00068 -0.00061 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 3.44921 3.53958 2.65845 2.76651 2.66122 2.49776 2.58944 2.77674 1.92265 2.70415 2.67526 2.65854 2.67038 2.06416 2.66357 2.06739 2.68740 2.06626 2.08779 2.08781 2.08276 2.07854 2.09316 2.09316 1.50315 2.04751 1.94971 2.11095 2.07999 2.09225 2.02478 2.16845 2.08995 1.92689 2.23726 2.11903 2.07000 2.06907 2.14411 2.07122 2.11984 2.09212 2.16545 2.00133 2.11641 2.02025 2.07933 2.18361 2.09976 2.11487 2.06856 1.93324 1.93335 1.90150 1.88003 1.90771 1.90772 1.83588 1.94331 1.94331 1.91501 1.91501 1.91007 -0.00003 3.14158 0.00001 3.14154 -0.00003 3.14157 -3.14157 1.06846 -1.06840 -0.00003 3.14159 0.00001 -3.14151 3.14156 -0.00011 0.00042 -3.14125 1.04200 -1.04310 3.14100 -2.10005 2.09803 -0.00104 0.00004 -3.14157 -3.14158 0.00000 3.14157 -0.00002 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14158 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00001 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001022 0.000177 0.008556 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.120791e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 11 12 12 12 13 13 13 6 10 9 13 5 10 10 12 17 6 7 8 9 14 11 15 11 16 18 19 20 21 22 23 1.8268 1.8708 1.4072 1.4641 1.4085 1.3227 1.3705 1.4695 1.0174 1.4308 1.4156 1.4064 1.4132 1.0921 1.4096 1.094 1.4222 1.0933 1.1048 1.1048 1.102 1.0996 1.1078 1.1078 -DE/DX = -0.001|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 9 5 10 10 12 3 3 6 1 1 5 5 5 9 6 6 11 2 2 7 1 1 3 8 8 9 4 4 4 18 18 19 2 2 2 21 21 22 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 13 10 12 17 17 6 7 7 5 8 8 9 14 14 11 15 15 7 11 11 3 4 4 9 16 16 18 19 20 19 20 20 21 22 23 22 23 23 86.1428 117.3057 111.6311 120.8738 119.1864 119.9398 116.0637 124.2227 119.7136 110.3295 128.2255 121.4449 118.6165 118.5891 122.7944 118.679 121.4688 119.8522 124.108 114.6286 121.2634 115.8329 119.2003 124.9668 120.2826 121.2401 118.4773 110.7624 110.7689 108.9577 107.6625 109.3306 109.3312 105.143 111.3587 111.3587 109.758 109.7582 109.3849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 10 10 6 6 13 13 9 9 9 10 10 5 5 12 12 17 17 10 10 10 17 17 17 3 3 7 7 3 3 6 6 1 1 5 5 5 5 14 14 6 6 15 15 2 2 7 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 10 10 9 9 13 13 13 5 5 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 5 8 3 4 7 11 21 22 23 6 7 1 4 1 3 1 3 18 19 20 18 19 20 1 8 1 8 9 14 9 14 11 15 11 15 2 11 2 11 9 16 9 16 8 16 8 0.0001 179.9998 -0.0008 179.9964 -0.0025 179.9976 -179.9978 61.1947 -61.1902 -0.0012 179.9993 0.0013 -179.9958 179.9955 -0.0076 0.0258 -179.9772 59.6675 -59.7263 179.9682 -120.3631 120.2431 -0.0624 0.0006 -179.9992 -179.9999 0.0003 179.9998 -0.0003 0.0004 -179.9997 179.9994 -0.0001 -0.001 179.9996 -180.0004 -0.0005 -0.0003 179.9996 0.0008 -179.9993 180.0003 0.0002 179.9998 0.0 -0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17409999999995 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5.672200 5.646003 6.727256 2.067169 6.722456 2.164913 8.502908 6.020824 6.018756 7.743216 0.000000 4.562861 7.568571 2.890084 2.128633 4.250735 5.072445 5.131264 6.440399 6.478253 2.792807 7.039976 1.104790 7.511575 4.955933 7.190838 8.125626 2.894286 0.000000 4.563151 7.569630 2.891015 2.128725 4.251639 5.073107 5.132315 6.441078 6.479246 2.793299 7.040819 1.104804 7.512733 4.957090 7.191393 8.126461 2.893800 1.783766 0.000000 4.904021 8.901507 3.961162 2.103787 5.338422 5.888477 6.412259 7.294021 7.715852 3.365481 8.100716 1.101952 8.951410 6.357582 7.892887 9.184946 2.340781 1.800233 1.800252 0.000000 7.859490 2.047864 6.342555 8.731169 5.355391 6.091437 3.947440 5.724332 3.330065 7.539703 4.428861 8.943582 1.099577 3.687294 6.601066 4.474692 9.595958 8.584296 8.585460 10.040237 0.000000 6.807503 2.133570 5.011315 7.360521 4.211322 5.170370 2.857998 5.138875 2.774939 6.249465 4.094277 7.480265 1.107768 2.383059 6.136200 4.511093 8.259638 7.225925 7.000401 8.564597 1.805480 0.000000 6.807440 2.133570 5.011275 7.360449 4.211275 5.170313 2.857968 5.138822 2.774907 6.249411 4.094233 7.480226 1.107767 2.383058 6.136146 4.511053 8.259639 6.999261 7.227131 8.564416 1.805481 1.808013 0.000000 1.4242324 0.3985820 0.3126795 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4772 LenP2D= 15986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.30D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -930.690655566691 -930.613584016848 0.077071549843 -930.850367642132 -0.236783625284 -930.839812300559 0.010555341573 -930.933809487021 -0.093997186462 -930.940200780540 -0.006391293519 -930.940756757611 -0.000555977071 -930.940875858977 -0.000119101366 -930.940885380975 -0.000009521997 -930.940895978249 -0.000010597274 -930.940895762910 0.000000215339 -930.940896161819 -0.000000398908 -930.940896217662 -0.000000055843 -930.940896235388 -0.000000017727 -930.940896236126 -0.000000000738 -930.940896236196 -0.000000000070 -930.940896236190 0.000000000006 -930.940896236 17 9.284015095209e+02 -3.905096425832e+03 1.187476179228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10943983e+00 -3.41397962e-01 -2.16769076e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.027555571 0.080786932 -0.000009931 0.033002542 0.012879763 0.000002928 0.005037072 -0.026065977 -0.000006955 -0.022524899 0.003175885 -0.000014038 0.020596100 -0.018014341 -0.000011557 0.032201774 0.014724069 -0.000000350 -0.021317878 -0.005038611 0.000014320 -0.005962614 -0.001532464 0.000008166 -0.021732630 -0.019361794 -0.000016488 -0.023143880 -0.042665460 0.000046202 0.009769108 0.024947157 -0.000012737 0.005055829 -0.000444549 -0.000047420 0.015224097 -0.013622028 0.000013032 0.001902663 -0.004985502 -0.000003764 0.000479504 0.005629250 -0.000000840 0.005244057 0.000611932 0.000005604 0.001683976 0.004126255 -0.000000147 0.003227312 -0.005677923 0.004035264 0.003184268 -0.005644799 -0.003994224 -0.005590066 0.002284816 0.000000082 0.006136308 0.002684093 -0.000002735 -0.007458352 -0.004394754 -0.003840350 -0.007458716 -0.004401952 0.003835940 0.080786932 0.015757765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -930.963244940969 -930.963341169811 -0.000096228842 -930.963307687915 0.000033481896 -930.963358084330 -0.000050396415 -930.963360095595 -0.000002011265 -930.963454256336 -0.000094160740 -930.963454184871 0.000000071464 -930.963454353199 -0.000000168328 -930.963454496305 -0.000000143106 -930.963454508399 -0.000000012093 -930.963454509424 -0.000000001025 -930.963454509496 -0.000000000072 -930.963454509488 0.000000000008 -930.963454509495 -0.000000000008 -930.963454509 14 9.273460148051e+02 -3.864149805540e+03 1.167746013819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.108316 -18.785565 -14.040088 -13.990848 -9.996936 -9.958969 -9.945261 -9.939555 -9.936293 -9.930207 -9.911144 -9.899822 -9.897853 -7.709546 -5.731721 -5.727944 -5.719725 -0.960460 -0.903322 -0.845601 -0.765857 -0.720750 -0.678883 -0.667260 -0.647383 -0.611602 -0.570002 -0.534359 -0.520413 -0.478240 -0.461994 -0.437818 -0.418674 -0.407721 -0.406526 -0.405370 -0.395358 -0.375886 -0.365236 -0.363522 -0.351680 -0.331773 -0.321188 -0.304270 -0.279911 -0.278474 -0.256733 -0.227679 -0.224265 -0.192509 -0.172252 -0.042779 -0.026748 -0.021029 0.014385 0.031287 0.049669 0.061619 0.091597 0.097401 0.116574 0.121225 0.133063 0.146064 0.155408 0.171019 0.172559 0.175250 0.180708 0.185236 0.192627 0.217885 0.230443 0.236724 0.237543 0.257884 0.265988 0.278523 0.284339 0.292536 0.302860 0.316016 0.317742 0.335196 0.350980 0.354086 0.354439 0.371234 0.375042 0.384450 0.396264 0.410656 0.417384 0.418303 0.430720 0.436727 0.440723 0.477218 0.502031 0.509468 0.519397 0.529716 0.553626 0.580939 0.582804 0.590113 0.593134 0.625617 0.627522 0.641892 0.678187 0.708977 0.730818 0.741403 0.779401 0.790363 0.817067 0.838773 0.862998 0.881372 0.911528 0.939367 0.970994 0.983551 1.007349 1.037825 1.047267 1.057157 1.066677 1.082003 1.104060 1.105069 1.145913 1.174451 1.194462 1.244905 1.313744 1.399657 1.441427 1.504695 1.793203 5.099417 5.127741 5.217587 7.486742 22.283895 22.453807 22.517421 22.535350 22.549940 22.585264 22.655974 22.708538 22.788270 31.480956 31.564371 41.564825 191.756180 121.095928 29.116615 22.046611 22.045875 15.956420 15.957389 15.958365 15.954335 15.958432 15.953455 15.955571 15.953678 15.955031 18.392580 17.454452 17.459225 17.472228 2.535895 1.871599 1.887050 1.649885 2.035631 1.693464 1.749343 1.626416 1.825861 1.589935 1.521151 1.691414 1.516186 1.635504 1.381147 1.630873 1.105240 1.732513 1.119073 1.215213 1.482057 1.216064 1.082651 1.586667 1.524283 1.196978 1.769825 1.473852 2.172120 1.433971 1.750508 1.939670 1.614723 1.730054 1.643723 1.925193 1.673892 1.890962 2.354942 1.906097 1.619210 1.168485 1.311035 1.883519 1.496096 1.147031 1.233669 1.570092 1.358116 1.149886 1.003276 1.717900 1.791205 1.415284 1.563832 1.289525 1.131270 1.291161 1.437159 1.945438 1.812498 1.308468 1.441397 1.754242 1.340797 1.522539 1.887131 1.650130 2.349173 1.474156 1.435478 2.120065 2.072802 2.233721 2.203179 2.293736 1.515769 2.314130 1.572636 2.332031 2.402743 2.128197 1.620322 2.628891 2.238215 2.207248 2.041795 2.269072 2.529030 2.091862 3.185357 2.149437 2.709234 2.076203 2.697668 2.294790 2.542938 2.436252 2.766801 2.817533 2.758420 2.894594 3.001696 2.806767 2.826452 2.908059 2.815376 2.995539 2.654835 2.499102 2.494503 2.732351 2.688852 2.960339 2.731985 3.053616 2.633205 2.660682 2.813537 2.724938 3.867092 3.041219 4.036759 5.385622 13.840123 13.887825 13.869769 29.816492 57.409663 57.401585 57.390983 57.391653 57.407028 57.406051 57.396813 57.398332 57.383833 80.071906 80.068931 105.841469 495.334019 9.273460148051D+02 PT614.700S 2017-07-23T01:04:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O N N C C C C C C C C C H H H H H H H H H H 0.341722 -0.240511 -0.040621 -0.309085 0.399952 -0.442310 -0.519620 -0.257122 0.383117 -0.252702 -0.377213 -0.614059 -0.563725 0.271954 0.244492 0.252395 0.312240 0.251255 0.251119 0.209577 0.248229 0.225459 0.225456 0.00000 -9.95897 -9.94526 -9.93956 -9.93629 -9.93021 -9.91114 -9.89982 -9.89785 -7.70955 -5.73172 -5.72794 -5.71972 -0.96046 -0.90332 -0.84560 -0.76586 -0.72075 -0.67888 -0.66726 -0.64738 -0.61160 -0.57000 -0.53436 -0.52041 -0.47824 -0.46199 -0.43782 -0.41867 -0.40772 -0.40653 -0.40537 -0.39536 -0.37589 -0.36524 -0.36352 -0.35168 -0.33177 -0.32119 -0.30427 -0.27991 -0.27847 -0.25673 -0.22768 -0.22426 -0.19251 -0.17225 -0.04278 -0.02675 -0.02103 0.01438 0.03129 0.04967 0.06162 0.09160 0.09740 0.11657 0.12123 0.13306 0.14606 0.15541 0.17102 0.17256 0.17525 0.18071 0.18524 0.19263 0.21788 0.23044 0.23672 0.23754 0.25788 0.26599 0.27852 0.28434 0.29254 0.30286 0.31602 0.31774 0.33520 0.35098 0.35409 0.35444 0.37123 0.37504 0.38445 0.39626 0.41066 0.41738 0.41830 0.43072 0.43673 0.44072 0.47722 0.50203 0.50947 0.51940 0.52972 0.55363 0.58094 0.58280 0.59011 0.59313 0.62562 0.62752 0.64189 0.67819 0.70898 0.73082 0.74140 0.77940 0.79036 0.81707 0.83877 0.86300 0.88137 0.91153 0.93937 0.97099 0.98355 1.00735 1.03782 1.04727 1.05716 1.06668 1.08200 1.10406 1.10507 1.14591 1.17445 1.19446 1.24491 1.31374 1.39966 1.44143 1.50470 1.79320 5.09942 5.12774 5.21759 7.48674 22.28389 22.45381 22.51742 22.53535 22.54994 22.58526 22.65597 22.70854 22.78827 31.48096 31.56437 41.56483 191.75618 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 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57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74106 1.22731 0.97838 1.00667 1.08651 0.84668 1.79145 1.79454 1.80915 0.21165 0.21116 0.20942 0.61306 0.65291 0.83342 0.36996 0.49166 0.91676 1.13234 0.85936 0.94533 0.90278 1.09257 1.01982 1.31537 0.32092 0.20123 0.48320 1.15967 0.83041 0.87661 0.73757 0.90671 1.09950 0.94500 -0.06716 0.26171 0.31945 1.15905 0.83131 0.81578 0.69832 0.95281 0.96405 1.21327 0.12320 0.08406 0.47514 1.17439 0.81391 0.76794 0.34509 0.88554 0.88521 0.81263 -0.12661 -0.20197 0.20249 1.17436 0.81390 0.73557 0.69408 0.84243 0.89579 0.85830 0.03594 0.04278 0.28645 1.17426 0.81409 0.74203 0.54612 0.89390 0.93844 0.82189 0.09239 0.18314 0.28524 1.17436 0.81413 0.75062 0.53460 0.89951 0.94545 0.77571 -0.02666 0.15374 0.23516 1.17448 0.81404 0.77618 0.30813 0.79340 0.92103 0.81230 -0.02067 -0.14376 0.20793 1.17452 0.81413 0.77255 0.44559 0.87634 0.83433 0.81241 0.00515 0.19883 0.23680 1.17433 0.81416 0.74823 0.54406 0.93300 0.89664 0.79982 0.14200 0.07075 0.25579 1.17426 0.81442 0.73607 0.69094 0.93786 0.77545 0.96941 0.19214 0.08536 0.23091 1.17435 0.81432 0.74827 0.68695 0.97475 0.69592 0.96420 0.22866 0.05953 0.18945 0.51191 0.22426 0.51450 0.24400 0.51118 0.23740 0.49422 0.18693 0.50891 0.24008 0.50891 0.24014 0.51218 0.27836 0.51346 0.24358 0.51173 0.26668 0.51173 0.26668 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O N N C C C C C C C C C H H H H H H H H H H 0.208248 -0.272907 -0.069479 -0.316990 0.441381 -0.379597 -0.491505 -0.256623 0.356950 -0.170639 -0.378777 -0.606830 -0.536399 0.263832 0.241500 0.251424 0.318853 0.251006 0.250951 0.209467 0.242960 0.221586 0.221587 0.00000 -1.08325754e+00 -5.78093159e-01 -2.21823742e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7534 -1.4694 -0.0006 3.1209 -61.8939 -74.9998 -88.0900 -3.3069 0.0025 0.0001 13.1006 -0.0052 -13.0954 -3.3069 0.0025 0.0001 -62.3666 -32.5620 -0.0110 40.8329 -40.8130 -0.0137 17.8679 -15.3892 -0.0006 0.0037 -2738.8459 -997.5699 -108.9952 37.5126 0.0411 90.2826 -0.0332 0.0157 -0.0361 -613.0479 -602.5546 -202.5370 -0.0138 0.0018 29.7208 0 -930.9634545 3.638E-9 3.633E-4 9.7400121,-0.0038844,-9.7361277,-2.4585895,0.0018885,0.0001113 C01 [X(C9H10N2O1S1)] -1.0832575 -0.5780932 -0.0002218 @ 0.001198192 0.000403896 0.000000664 -0.000615864 -0.000186798 0.000000460 -0.000190297 0.000767100 0.000000464 0.000213682 -0.000079299 -0.000002640 0.000257197 -0.000649024 0.000000736 -0.001645840 0.000530289 -0.000001107 0.000203123 0.000066279 0.000000320 0.000463171 0.000241695 0.000000520 0.000563933 -0.000116931 -0.000000105 -0.000052683 -0.001264246 -0.000000469 -0.000140380 -0.000192356 -0.000000653 0.000201704 0.000172202 0.000000083 -0.000343457 0.000438190 -0.000000613 -0.000096072 -0.000215106 0.000000086 -0.000025350 0.000049264 0.000000121 0.000012438 0.000198106 -0.000000022 -0.000102942 -0.000008823 0.000001312 -0.000048174 -0.000016156 0.000086288 -0.000048705 -0.000015250 -0.000085506 -0.000176198 -0.000018861 -0.000000193 0.000249595 -0.000141394 0.000000012 0.000061436 0.000018598 -0.000036329 0.000061491 0.000018625 0.000036569 184.17409999999995 AuxInfo=1/0/N:12,13,11,8,7,9,5,6,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23SON2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s2s7;s1s3s4;s8s9;s4;s2;s7;s8;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000148497 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17409999999995 0 1 AuxInfo=1/0/N:12,13,11,8,7,9,5,6,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23SON2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s2s7;s1s3s4;s8s9;s4;s2;s7;s8;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2519.inp" -scrdir="/scratch/" chk=000148497-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001651 0.000360 0.020241 0.003733 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.112329e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 838.0943303141 158 364 158 51 51 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17409999999995 AuxInfo=1/0/N:12,13,11,8,7,9,5,6,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23SON2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s2s7;s1s3s4;s8s9;s4;s2;s7;s8;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.020166 0.000000 2.721454 4.981430 0.000000 2.807146 7.313397 2.388666 0.000000 2.683433 3.754121 1.408487 3.580456 0.000000 1.826817 4.204483 2.408756 3.867071 1.430846 0.000000 4.039273 2.491462 2.496115 4.856417 1.415622 2.461561 0.000000 2.914574 3.691494 3.718072 5.260077 2.474856 1.406410 2.866367 0.000000 4.613520 1.407189 3.755744 6.012946 2.432537 2.801666 1.413152 2.455849 0.000000 1.870843 6.013613 1.322734 1.370497 2.259869 2.525370 3.606753 3.929449 4.681422 0.000000 4.178890 2.381327 4.234175 6.185304 2.829352 2.422319 2.470942 1.409572 1.422166 4.815219 0.000000 4.195544 7.804390 2.888086 1.469515 4.282692 4.946936 5.317168 6.350883 6.634456 2.470762 7.076797 0.000000 6.844773 1.464096 5.244394 7.632810 4.288663 5.114744 2.874240 4.905746 2.452346 6.450571 3.723489 7.853121 0.000000 4.839975 2.804664 2.738111 5.102654 2.162484 3.443304 1.092119 3.958131 2.204890 4.022147 3.474958 5.258840 2.594359 0.000000 3.148159 4.553330 4.594912 5.802788 3.472589 2.186607 3.960324 1.094003 3.445989 4.558797 2.172307 7.028050 5.862659 5.052132 0.000000 5.092991 2.549817 5.327441 7.247233 3.922057 3.425442 3.445286 2.186485 2.168093 5.879824 1.093307 8.166800 4.011057 4.362808 2.521184 0.000000 2.877427 8.074945 3.283047 1.017375 4.321470 4.317774 5.672200 5.646002 6.727256 2.067169 6.722456 2.164913 8.502908 6.020824 6.018756 7.743216 0.000000 4.562862 7.568570 2.890084 2.128633 4.250735 5.072445 5.131263 6.440399 6.478253 2.792807 7.039976 1.104791 7.511575 4.955933 7.190838 8.125626 2.894286 0.000000 4.563151 7.569629 2.891014 2.128725 4.251640 5.073107 5.132314 6.441078 6.479246 2.793299 7.040819 1.104804 7.512733 4.957090 7.191393 8.126461 2.893800 1.783766 0.000000 4.904021 8.901507 3.961162 2.103787 5.338422 5.888477 6.412259 7.294021 7.715852 3.365482 8.100716 1.101952 8.951410 6.357583 7.892887 9.184947 2.340781 1.800234 1.800252 0.000000 7.859490 2.047864 6.342554 8.731168 5.355391 6.091436 3.947440 5.724332 3.330064 7.539702 4.428861 8.943582 1.099577 3.687293 6.601066 4.474692 9.595958 8.584295 8.585459 10.040237 0.000000 6.807503 2.133570 5.011314 7.360521 4.211321 5.170369 2.857998 5.138874 2.774939 6.249465 4.094277 7.480265 1.107768 2.383059 6.136200 4.511093 8.259638 7.225925 7.000401 8.564597 1.805480 0.000000 6.807440 2.133570 5.011275 7.360449 4.211275 5.170313 2.857969 5.138822 2.774908 6.249410 4.094233 7.480227 1.107767 2.383058 6.136146 4.511054 8.259639 6.999261 7.227131 8.564417 1.805481 1.808013 0.000000 C9H10N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17409999999995 AuxInfo=1/0/N:12,13,11,8,7,9,5,6,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23SON2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s2s7;s1s3s4;s8s9;s4;s2;s7;s8;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4242322 0.3985821 0.3126796 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= 5253 NPrTT= 26408 LenC2= 4772 LenP2D= 15986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.30D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -930.725852784976 -930.550270696832 0.175582088144 -930.850714699808 -0.300444002976 -930.853661960962 -0.002947261154 -930.956373509260 -0.102711548299 -930.962039705409 -0.005666196148 -930.963185375744 -0.001145670335 -930.963311959477 -0.000126583733 -930.963328398483 -0.000016439006 -930.963444380883 -0.000115982401 -930.963443963447 0.000000417436 -930.963444621451 -0.000000658004 -930.963444673566 -0.000000052115 -930.963444703971 -0.000000030405 -930.963444705944 -0.000000001973 -930.963444706113 -0.000000000169 -930.963444706121 -0.000000000007 -930.963444706130 -0.000000000010 -930.963444706 18 9.273462205009e+02 -3.864150266125e+03 1.167746270604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912370. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 5.12D+02 1.29D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 1.40D+02 2.67D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 8.71D-01 1.22D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 8.32D-04 3.83D-03. 53 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.31D-07 4.86D-05. 11 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.75D-11 6.07D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 2.07D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 342 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.738 -3.776 139.892 0.000 -0.007 60.264 405.331 -3.709 296.720 -0.003 -0.017 90.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT809.900S 2017-07-23T01:07:45.000+02:00 -88.10830 -18.78556 -14.04009 -13.99084 -9.99693 -9.95896 -9.94526 -9.93955 -9.93629 -9.93021 -9.91114 -9.89982 -9.89785 -7.70953 -5.73171 -5.72793 -5.71971 -0.96046 -0.90332 -0.84560 -0.76586 -0.72075 -0.67888 -0.66726 -0.64738 -0.61160 -0.57000 -0.53436 -0.52041 -0.47824 -0.46199 -0.43782 -0.41867 -0.40772 -0.40652 -0.40537 -0.39536 -0.37588 -0.36524 -0.36352 -0.35168 -0.33177 -0.32119 -0.30427 -0.27991 -0.27847 -0.25673 -0.22767 -0.22426 -0.19251 -0.17225 -0.04278 -0.02675 -0.02103 0.01439 0.03128 0.04967 0.06162 0.09160 0.09740 0.11658 0.12122 0.13306 0.14607 0.15541 0.17102 0.17256 0.17525 0.18071 0.18524 0.19263 0.21788 0.23044 0.23674 0.23755 0.25788 0.26599 0.27854 0.28434 0.29255 0.30286 0.31603 0.31774 0.33519 0.35098 0.35411 0.35445 0.37122 0.37505 0.38446 0.39630 0.41067 0.41743 0.41831 0.43075 0.43672 0.44073 0.47726 0.50206 0.50948 0.51940 0.52974 0.55363 0.58093 0.58281 0.59014 0.59315 0.62563 0.62754 0.64189 0.67820 0.70899 0.73083 0.74143 0.77943 0.79035 0.81708 0.83877 0.86299 0.88136 0.91153 0.93937 0.97100 0.98353 1.00737 1.03783 1.04726 1.05715 1.06666 1.08200 1.10406 1.10507 1.14590 1.17446 1.19445 1.24491 1.31376 1.39964 1.44144 1.50469 1.79320 5.09943 5.12776 5.21761 7.48676 22.28390 22.45381 22.51742 22.53535 22.54994 22.58526 22.65597 22.70854 22.78827 31.48096 31.56439 41.56483 191.75620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O N N C C C C C C C C C H H H H H H H H H H 0.208113 -0.272923 -0.069427 -0.316932 0.441528 -0.379672 -0.491655 -0.256669 0.357097 -0.170626 -0.378709 -0.606871 -0.536405 0.263821 0.241500 0.251417 0.318850 0.251013 0.250958 0.209476 0.242954 0.221580 0.221581 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N N C C C C C C C C C 0.208113 -0.272923 -0.069427 0.001918 0.441528 -0.379672 -0.227834 -0.015169 0.357097 -0.170626 -0.127292 0.104576 0.149710 0.00000 1.03416840e+00 -6.62030895e-01 2.21572091e-04 2.11738194e+02 -3.77578506e+00 1.39892435e+02 2.83004310e-04 -7.09161558e-03 6.02638366e+01 -10.6767 -4.4747 -0.0023 -0.0018 0.0009 4.4997 14.4142 79.3737 87.2155 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3077 79.3566 87.1928 129.4322 137.5209 158.9430 209.7803 227.7963 299.1356 302.1075 325.2555 340.8602 373.7063 429.5530 440.3416 470.7585 485.9471 573.8763 591.1580 632.2664 659.1003 707.1165 722.8620 760.2100 802.9667 854.4841 928.1427 936.2398 988.3840 1012.0991 1037.1038 1113.0018 1113.6982 1124.6277 1135.6343 1154.1252 1176.2621 1205.5126 1251.0101 1288.8261 1372.8167 1420.1516 1434.7533 1445.8263 1452.5131 1455.5246 1464.7269 1466.0442 1476.3884 1497.7424 1570.9457 1586.7248 1632.7758 2957.4486 2987.3272 3043.1606 3067.0433 3111.8317 3126.4440 3152.9751 3179.2271 3182.4021 3608.1872 1.0326 3.5561 4.2615 3.3872 3.7562 4.5406 3.4770 1.2002 5.5097 4.5084 2.6261 1.6089 7.7434 5.9587 2.9300 6.3403 5.1622 7.4347 7.8704 4.2216 6.7537 5.6614 3.3376 5.6351 1.3957 1.7193 4.8297 1.3313 5.2455 3.5396 5.9910 1.2602 1.8031 1.2771 1.3480 1.3740 2.1299 3.2404 1.5590 3.2766 5.5495 1.8058 1.1930 2.7584 1.0402 1.9949 1.0497 1.4486 1.0966 1.0842 7.7850 7.0750 7.9907 1.0332 1.0339 1.1037 1.1016 1.1012 1.0991 1.0890 1.0956 1.0918 1.0785 0.0001 0.0132 0.0191 0.0334 0.0419 0.0676 0.0902 0.0367 0.2905 0.2424 0.1637 0.1101 0.6372 0.6478 0.3347 0.8279 0.7182 1.4426 1.6205 0.9943 1.7286 1.6678 1.0275 1.9188 0.5302 0.7396 2.4513 0.6875 3.0192 2.1363 3.7966 0.9197 1.3176 0.9517 1.0243 1.0783 1.7362 2.7745 1.4375 3.2068 6.1621 2.1458 1.4469 3.3973 1.2930 2.4900 1.3269 1.8343 1.4083 1.4330 11.3195 10.4949 12.5513 5.3243 5.4362 6.0222 6.1056 6.2824 6.3299 6.3784 6.5247 6.5148 8.2724 1.1822 1.2884 11.0027 0.9142 1.6083 3.1859 5.2341 0.7129 7.8008 0.4761 18.5475 110.7953 6.5524 1.6016 3.7166 3.7639 5.2136 0.7333 5.0755 10.6719 12.9589 5.9039 0.6487 21.4582 35.6434 50.4933 33.4492 0.0145 39.6553 8.3678 0.7043 0.2231 66.8105 1.5945 1.3005 1.3905 73.6733 205.1912 2.4415 10.0891 13.0597 20.6937 27.5265 83.1743 14.0365 73.7487 12.8812 50.0191 18.1959 27.1155 36.3627 640.0498 164.5494 61.1162 73.9557 50.6295 30.5529 22.7863 28.9654 4.1186 6.6284 3.5157 90.7552 16 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.11 -0.48 -0.09 0.30 0.48 0.09 0.30 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 -0.21 0.00 0.00 0.10 -0.07 0.13 -0.21 0.07 -0.13 -0.21 0.00 0.00 -0.29 0.00 0.00 0.38 0.07 0.23 0.36 -0.07 -0.23 0.36 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 0.00 -0.02 0.00 0.00 0.21 0.00 0.00 0.05 0.00 0.00 0.23 0.00 0.00 -0.08 0.00 0.00 0.04 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