Gaussian 09 GINC-KIMIK2032 CBGUSER 000137566 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.07979999999998 0 1 AuxInfo=1/0/N:9,10,8,5,6,7,11,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18OOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s1s6;s5s7;s5;s6s9;s2s3s5;s8;s9;s10;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20435.inp" -scrdir="/scratch/" chk=000137566.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 000137566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 7 17 11 18 11 6 15 16 8 9 11 7 10 8 12 10 13 14 1.3629 0.9691 1.3612 0.981 1.2353 1.4121 1.0085 1.0122 1.3949 1.3949 1.4543 1.3948 1.3949 1.3948 1.0875 1.3949 1.0863 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 6 6 15 8 8 9 4 4 7 1 1 6 5 5 7 5 5 10 6 6 9 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 18 15 16 16 9 11 11 7 10 10 6 8 8 7 12 12 10 13 13 9 14 14 3 5 5 110.1677 111.8439 122.2866 118.9223 118.452 120.004 119.993 120.0029 120.5837 119.4176 119.9987 120.907 119.0946 119.9984 120.0028 120.7585 119.2387 119.9884 122.4329 117.5786 120.0075 120.7196 119.2728 122.1017 112.479 125.4193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 15 15 16 16 9 9 11 11 8 8 11 11 8 8 9 9 4 4 10 10 4 4 7 7 1 1 6 6 5 5 13 13 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 11 11 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 10 10 10 10 6 8 3 5 7 10 7 10 7 12 7 12 10 13 10 13 2 3 2 3 1 8 1 8 9 14 9 14 5 12 5 12 6 14 6 14 -8.71 171.2843 -0.029 -179.9699 -6.6155 173.3233 -179.8226 0.1162 0.0 -179.9777 179.9213 -0.0564 -0.0142 179.9842 -179.9355 0.0629 -179.9888 0.0726 -0.0675 179.9939 -0.0816 179.9242 179.98 -0.0142 -179.9392 0.0589 0.0 179.9981 -179.9801 -0.002 0.0142 179.9923 0.0142 -179.9839 -179.9843 0.0176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16905 LenC2= 3047 LenP2D= 11076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.21D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00600 0.01270 0.01372 0.01516 0.01924 0.02004 0.02144 0.02153 0.02159 0.02164 0.02191 0.02204 0.02283 0.02840 0.05922 0.14055 0.14385 0.15904 0.15935 0.16092 0.16141 0.16860 0.21136 0.21973 0.23542 0.24158 0.25005 0.25135 0.27460 0.27787 0.34249 0.35173 0.35216 0.35415 0.40026 0.42382 0.42869 0.44836 0.45243 0.45886 0.46191 0.47339 0.48653 0.49201 0.51007 0.53095 0.53771 0.87600 RFO step: Lambda=-3.21629909D-06. 1 2 3 0.00140364 0.00000342 0.00000000 0.00000648 0.00000590 0.00000590 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 2.67028 1.86684 2.66924 1.87913 2.38140 2.61398 1.92288 1.91917 2.69443 2.68088 2.78282 2.71008 2.68786 2.63718 2.07372 2.65751 2.06567 2.07142 1.93934 1.88202 2.07584 2.11611 2.09117 2.08315 2.05777 2.14226 2.06587 2.15610 2.06121 1.99336 2.17204 2.11778 2.09367 2.06592 2.12359 2.10230 2.07739 2.10349 2.10824 2.07903 2.09591 2.10743 1.97160 2.20416 3.13947 -0.00447 0.00055 -3.14111 0.00591 -3.13750 3.13463 -0.00878 0.00203 -3.13883 -3.14074 0.00160 -0.00039 3.14120 -3.14075 0.00084 3.14113 -0.00053 -0.00167 3.13984 -0.00392 3.13994 3.13938 0.00007 -3.13819 0.00201 0.00159 -3.14140 -3.14095 -0.00012 -0.00187 3.13896 -0.00143 3.14157 3.14016 -0.00003 0.00078 -0.00031 -0.00043 -0.00015 0.00014 0.00006 -0.00005 -0.00020 -0.00031 0.00023 -0.00022 -0.00009 0.00025 0.00010 -0.00001 -0.00033 -0.00004 -0.00001 0.00013 0.00008 -0.00009 0.00002 0.00007 -0.00001 0.00007 -0.00006 0.00041 -0.00025 -0.00017 -0.00013 0.00004 0.00008 0.00001 -0.00006 0.00005 0.00000 0.00004 -0.00003 0.00009 -0.00011 0.00002 0.00000 0.00011 -0.00011 -0.00001 0.00003 -0.00001 -0.00001 -0.00006 -0.00003 0.00003 0.00006 -0.00004 -0.00004 -0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00006 0.00001 0.00003 -0.00002 -0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00004 0.00005 0.00003 0.00000 0.00003 -0.00001 0.00047 -0.00033 -0.00134 0.00001 0.00039 -0.00003 -0.00002 -0.00016 -0.00017 0.00004 0.00024 0.00051 0.00025 0.00021 -0.00006 -0.00022 0.00001 0.00001 0.00094 0.00090 -0.00006 0.00028 -0.00010 -0.00007 -0.00007 0.00015 0.00105 -0.00074 -0.00032 0.00098 -0.00069 -0.00028 0.00037 -0.00033 -0.00004 -0.00013 0.00016 -0.00002 0.00043 -0.00025 -0.00018 0.00000 0.00053 -0.00052 0.00267 0.00407 0.00014 -0.00034 -0.00327 -0.00353 0.00276 0.00250 -0.00081 -0.00126 -0.00010 -0.00056 0.00009 0.00020 -0.00065 -0.00054 -0.00005 -0.00056 0.00068 0.00016 0.00053 -0.00082 0.00078 -0.00057 0.00010 0.00032 -0.00016 0.00006 -0.00045 0.00002 0.00105 0.00152 0.00039 0.00017 0.00028 0.00006 0.00149 -0.00035 -0.00002 -0.00035 -0.00002 0.00006 -0.00003 -0.00032 -0.00062 0.00061 -0.00076 -0.00081 0.00053 0.00001 0.00002 -0.00062 -0.00012 -0.00002 -0.00029 -0.00021 -0.00055 -0.00005 0.00064 -0.00006 0.00045 -0.00039 0.00086 -0.00036 -0.00049 -0.00146 0.00077 0.00070 -0.00027 -0.00005 0.00032 0.00002 0.00012 -0.00014 0.00011 -0.00053 0.00042 0.00010 0.00004 -0.00015 0.00057 0.00145 -0.00054 -0.00014 -0.00189 0.00006 0.00146 0.00340 -0.00105 -0.00107 -0.00078 -0.00080 -0.00002 -0.00003 -0.00030 -0.00032 -0.00018 0.00025 0.00011 0.00053 0.00236 0.00151 0.00053 -0.00032 -0.00270 -0.00154 -0.00076 0.00040 0.00029 0.00031 0.00122 0.00125 0.00093 -0.00024 0.00094 -0.00023 0.00195 -0.00068 -0.00137 -0.00034 0.00036 0.00003 -0.00005 -0.00048 -0.00079 0.00064 -0.00052 -0.00030 0.00079 0.00023 -0.00004 -0.00085 -0.00011 0.00000 0.00065 0.00069 -0.00064 0.00019 0.00052 -0.00014 0.00038 -0.00024 0.00191 -0.00110 -0.00081 -0.00049 0.00007 0.00042 0.00010 -0.00037 0.00027 -0.00011 0.00028 -0.00017 0.00054 -0.00078 0.00024 0.00010 0.00057 -0.00067 0.00324 0.00552 -0.00039 -0.00048 -0.00516 -0.00348 0.00422 0.00590 -0.00185 -0.00233 -0.00088 -0.00136 0.00007 0.00016 -0.00095 -0.00086 -0.00022 -0.00031 0.00079 0.00070 0.00290 0.00070 0.00131 -0.00089 -0.00259 -0.00121 -0.00092 0.00046 -0.00016 0.00034 0.00228 0.00277 0.00132 -0.00007 0.00123 -0.00017 2.67223 1.86617 2.66787 1.87879 2.38177 2.61401 1.92283 1.91869 2.69364 2.68153 2.78230 2.70978 2.68864 2.63741 2.07368 2.65666 2.06557 2.07142 1.93999 1.88271 2.07520 2.11630 2.09168 2.08302 2.05814 2.14202 2.06778 2.15500 2.06040 1.99287 2.17211 2.11820 2.09377 2.06555 2.12387 2.10219 2.07767 2.10332 2.10879 2.07825 2.09615 2.10754 1.97216 2.20349 -3.14047 0.00105 0.00016 -3.14159 0.00075 -3.14098 3.13885 -0.00288 0.00017 -3.14116 3.14157 0.00024 -0.00032 3.14137 3.14148 -0.00002 3.14091 -0.00085 -0.00089 3.14054 -0.00103 3.14064 3.14069 -0.00082 -3.14078 0.00079 0.00067 -3.14094 -3.14110 0.00022 0.00040 -3.14146 -0.00012 3.14149 3.14138 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000778 0.000149 0.005624 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.704331e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 7 17 11 18 11 6 15 16 8 9 11 7 10 8 12 10 13 14 1.4131 0.9879 1.4125 0.9944 1.2602 1.3833 1.0175 1.0156 1.4258 1.4187 1.4726 1.4341 1.4224 1.3955 1.0974 1.4063 1.0931 1.0961 -DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 7 11 6 6 15 8 8 9 4 4 7 1 1 6 5 5 7 5 5 10 6 6 9 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 18 15 16 16 9 11 11 7 10 10 6 8 8 7 12 12 10 13 13 9 14 14 3 5 5 111.1161 107.8317 118.9367 121.2442 119.815 119.3558 117.9015 122.7427 118.3659 123.5353 118.0988 114.2111 124.4486 121.3401 119.9584 118.3686 121.673 120.4532 119.0257 120.5211 120.7935 119.1198 120.0867 120.747 112.9641 126.289 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 17 17 18 18 15 15 16 16 9 9 11 11 8 8 11 11 8 8 9 9 4 4 10 10 4 4 7 7 1 1 6 6 5 5 13 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 7 7 11 11 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 10 10 10 6 8 3 5 7 10 7 10 7 12 7 12 10 13 10 13 2 3 2 3 1 8 1 8 9 14 9 14 5 12 5 12 6 14 6 -180.1214 -0.2564 0.0315 -179.9725 0.3387 -179.7653 179.6012 -0.5028 0.1162 -179.8415 180.0491 0.0914 -0.0223 179.9777 180.0482 0.0482 179.9737 -0.0306 -0.0959 179.8998 -0.2248 179.9055 179.8735 0.0038 -179.805 0.115 0.0912 -179.9887 -179.963 -0.0068 -0.1072 -180.151 -0.0822 179.9985 179.9178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:9,10,8,5,6,7,11,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18OOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s1s6;s5s7;s5;s6s9;s2s3s5;s8;s9;s10;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.978415 0.000000 5.117973 2.272912 0.000000 2.813694 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-0.00072 -0.00016 0.00025 0.00016 0.00109 -0.00013 -0.00012 0.00532 0.00311 0.01548 -0.01867 0.02018 0.03182 -0.00304 -0.08499 0.05581 -0.08270 0.01073 0.04339 -0.04101 -0.03993 -0.00662 -0.00911 -0.02451 -0.01500 0.03271 -0.07080 -0.05566 -0.00070 -0.06204 0.01306 0.00614 0.00559 0.00367 -0.03733 -0.00426 -0.04490 -0.90793 0.01968 0.07232 -0.49710 -0.50926 -0.54098 -0.44999 0.59767 -0.15351 -0.52392 -0.38145 0.55085 -0.51651 0.54578 -0.27142 0.04489 -0.53461 -0.29471 -0.09929 0.74753 -0.17205 -0.04329 0.09487 -0.26526 0.17647 -0.15737 -0.08147 -0.42469 0.21712 0.17238 0.17180 -0.31249 -0.04019 0.15068 0.00011 -0.37879 -0.10993 0.09097 0.20037 -0.09071 -0.25567 -0.09908 -0.00522 0.17493 -0.11803 -0.60571 -0.16840 0.50880 0.16626 0.06252 -0.59241 0.12280 -0.47766 -1.18053 1.32251 -0.36348 -0.61810 -1.23299 1.28019 0.19041 -0.20149 0.24746 -0.76262 0.71740 0.02906 0.31163 0.07189 0.20092 0.13833 0.44125 0.11180 -0.00472 -0.02378 -0.00833 -0.02791 -0.00568 -0.04932 0.02023 0.01131 -0.00195 -0.01275 0.00575 0.00003 0.00039 -0.00006 0.00003 0.00027 -0.00004 0.00000 -0.00009 0.00012 0.00008 -0.00012 0.09710 -0.00208 -0.08487 -0.00179 -0.02151 -0.06077 -0.01337 0.12941 -0.07887 0.07392 0.12956 0.02084 -0.06823 -0.01935 -0.00929 -0.00436 -0.08491 -0.05370 0.00053 0.06519 -0.04263 0.09868 -0.02824 -0.05628 -0.00080 0.00002 -0.00152 -0.00056 0.00046 0.00015 0.00069 0.01229 -0.00067 0.19229 -0.00559 0.02278 -0.00810 -0.00746 -0.00473 0.05241 0.04261 -0.08407 -0.03089 0.02360 -0.00520 0.01655 -0.00594 -0.06430 -0.03273 0.02802 -0.01950 -0.00041 -0.03134 0.05429 0.00589 0.04574 -0.00426 -0.00270 -0.02335 -0.00404 -0.05108 -0.05093 -0.01947 -0.00227 -0.17830 -0.02478 -0.05986 0.01437 0.15256 0.02043 -0.18306 0.06642 0.05305 0.00174 -0.14571 -0.08265 -0.15749 -0.03492 0.10598 0.14449 -0.03193 0.49480 0.65266 -0.06437 -0.08610 0.09375 0.08849 0.19497 0.45644 0.14539 0.02607 -0.63400 -0.00897 -0.25565 -0.11944 0.48111 -0.07703 -0.00889 0.17990 0.53251 0.14386 -0.50171 -0.00355 -0.00474 0.00394 0.00493 0.00604 -0.01006 0.00039 -0.00188 -0.02721 -0.00747 0.01461 0.00001 0.00043 -0.00003 0.00019 -0.00146 0.00066 0.00034 0.00140 0.00045 0.00025 0.00081 0.00710 0.00031 0.00909 -0.00270 -0.00883 -0.01807 -0.00167 0.05376 -0.03420 0.03834 0.07257 0.01171 -0.04006 -0.02167 -0.02407 -0.00242 -0.04930 -0.03498 0.00087 0.04794 -0.02976 0.06887 -0.01877 -0.03941 -0.00075 0.00005 0.02857 -0.00155 0.00138 0.00052 0.00286 0.04969 -0.00325 1.39649 -0.04523 0.21222 -0.07119 -0.06696 0.00381 0.49241 0.66123 -0.60210 -0.00314 0.10055 0.12791 0.11569 -0.02276 -0.39667 -0.26107 0.67755 -0.11683 -0.00981 0.33457 -0.07872 0.24135 0.11588 0.02282 -0.02014 0.19149 -0.07139 -0.17103 -0.33927 0.08153 0.00432 -0.32692 -0.12521 -0.54994 -0.07082 0.00633 0.01349 -0.05884 -0.02622 -0.20071 -0.00780 0.07637 0.16555 -0.17966 0.02802 -0.34472 -0.24103 0.04970 -0.87039 -1.62882 -0.11253 0.35736 -0.02395 -0.06410 0.25345 -0.64831 -0.80248 -0.28629 0.31789 0.72725 -0.49487 0.01657 0.27427 -0.15145 0.16914 0.17754 -0.16844 -0.17220 0.29783 -0.03291 0.05586 -0.05256 -0.04262 -0.04390 0.02258 -0.02636 -0.01099 -0.00749 -0.00370 -0.00427 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13224 0.85948 0.94745 0.88405 1.01132 1.15442 1.31958 0.18667 0.38847 0.51947 1.13226 0.85947 0.94801 0.87083 1.03659 1.17254 1.27417 0.23906 0.38439 0.51733 1.13248 0.85922 0.97111 0.84826 1.26034 1.10724 1.02923 0.39853 0.27096 0.37936 1.15901 0.83144 0.80709 0.76269 0.94629 0.97545 1.23438 0.18808 0.23085 0.58227 1.17423 0.81398 0.75441 0.38637 0.89638 0.93423 0.83412 -0.07206 -0.25904 0.24268 1.17434 0.81403 0.76547 0.29281 0.82631 0.95442 0.81798 -0.05048 -0.11431 0.19836 1.17427 0.81399 0.77101 0.24536 0.90911 0.82805 0.86397 0.00807 0.00016 0.20705 1.17429 0.81401 0.74816 0.57010 0.91051 0.96571 0.77141 0.12144 0.20061 0.22124 1.17435 0.81402 0.75219 0.54950 0.93516 0.94498 0.75151 0.06628 0.13662 0.22343 1.17427 0.81410 0.74535 0.52150 0.92719 0.91902 0.81153 0.08548 0.10696 0.26439 1.17453 0.81387 0.80834 0.17003 0.92753 0.81837 0.74304 0.14793 0.10925 0.17438 0.50907 0.19922 0.51540 0.21062 0.51860 0.25542 0.50488 0.20818 0.49365 0.18352 0.50137 0.16318 0.47729 0.13966 -4.7112 -3.3887 -0.0548 5.8036 -40.3961 -65.1487 -66.8780 -3.6178 0.0245 -0.4535 17.0782 -7.6745 -9.4037 -3.6178 0.0245 -0.4535 -43.5465 -21.2755 0.0859 -15.5877 -29.8327 0.6788 9.3305 4.6245 -0.7680 1.5726 -1153.8971 -551.5421 -66.8465 -118.6713 -5.2166 38.1449 -0.8802 -0.1689 0.2289 -374.6954 -315.7739 -112.6337 -4.9545 2.5947 -2.6092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:9,10,8,5,6,7,11,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18OOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s1s6;s5s7;s5;s6s9;s2s3s5;s8;s9;s10;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.157919 0.000000 5.252356 2.324496 0.000000 2.671755 6.438467 6.494830 0.000000 3.769969 2.405579 2.439940 4.235656 0.000000 2.390713 5.075719 5.149478 1.383258 2.853485 0.000000 1.413050 4.848476 4.290426 2.419719 2.442913 1.434114 0.000000 2.484992 3.714560 2.896000 3.706753 1.425833 2.467000 1.395537 0.000000 4.227730 2.793068 3.714094 3.744609 1.418662 2.459425 2.818332 2.455374 0.000000 3.697367 4.199359 4.890290 2.471913 2.452056 1.422352 2.449744 2.830571 1.406292 0.000000 4.968228 1.412503 1.260184 5.706588 1.472604 4.325329 3.769481 2.483278 2.537921 3.818316 0.000000 2.780687 4.049280 2.553477 4.599752 2.173496 3.470726 2.181729 1.097366 3.439921 3.927626 2.657650 0.000000 5.320754 2.429623 4.019515 4.641825 2.170793 3.451748 3.911345 3.441762 1.093107 2.175757 2.760050 4.333317 0.000000 4.566571 4.843494 5.852954 2.726971 3.445248 2.177630 3.444377 3.926713 2.173647 1.096149 4.708016 5.023770 2.510952 0.000000 2.261625 7.106429 6.861589 1.017545 4.785356 2.076257 2.583779 3.975454 4.535216 3.375363 6.224022 4.693239 5.505529 3.735958 0.000000 3.685127 6.891074 7.227909 1.015579 4.865315 2.098121 3.354539 4.553234 4.108115 2.714429 6.329725 5.511469 4.842058 2.544186 1.759094 0.000000 0.987891 6.264824 5.000721 3.657286 3.981555 3.244472 1.994603 2.568612 4.723429 4.435027 4.959140 2.447281 5.802557 5.386341 3.218591 4.671634 0.000000 6.915500 0.994391 2.365210 7.386160 3.248506 6.013036 5.667870 4.434117 3.781454 5.187114 1.960663 4.570639 3.398285 5.835952 8.015867 7.869201 6.917164 0.000000 2.4138784 0.6827224 0.5321996 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16905 LenC2= 3045 LenP2D= 11016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.68D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -550.456526135288 -550.441747747469 0.014778387819 -550.608180046814 -0.166432299345 -550.579930370705 0.028249676109 -550.683588288308 -0.103657917604 -550.698327968839 -0.014739680531 -550.698902182672 -0.000574213833 -550.699072722849 -0.000170540177 -550.699084825794 -0.000012102945 -550.699086006795 -0.000001181000 -550.699041568490 0.000044438304 -550.699041607539 -0.000000039049 -550.699041679499 -0.000000071960 -550.699041710439 -0.000000030940 -550.699041720625 -0.000000010185 -550.699041720830 -0.000000000206 -550.699041720855 -0.000000000025 -550.699041720852 0.000000000003 -550.699041721 18 5.488970898974e+02 -2.457440686960e+03 7.738942018713e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31082063. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85351254e+00 -1.33322585e+00 -2.15554499e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.006084431 0.032182990 0.002919880 0.009835378 -0.032552900 -0.000070751 0.018023756 0.032243338 -0.000063196 0.012229034 0.000774435 -0.001578533 0.006460481 -0.004919848 0.000398550 -0.034277949 -0.019867967 0.001621651 0.027148587 -0.002677149 -0.000879247 -0.007262727 0.013961603 0.000337056 -0.009630693 -0.020798804 -0.000433721 0.010391582 -0.008944786 -0.000527954 -0.014013699 0.004444307 0.000290516 0.002609631 0.003629419 -0.000221207 0.006930152 0.000660836 0.000021026 -0.003976013 -0.004708048 0.000184641 -0.007819350 -0.000207682 0.002800304 -0.002995929 -0.001557370 -0.000321259 -0.016600397 0.003917246 -0.004465367 0.009032588 0.004420380 -0.000012388 0.034277949 0.012106867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -550.722020906473 -550.722247201087 -0.000226294615 -550.722234352886 0.000012848202 -550.722250953799 -0.000016600913 -550.722183082394 0.000067871405 -550.722182122361 0.000000960033 -550.722183353975 -0.000001231614 -550.722183368942 -0.000000014967 -550.722183385622 -0.000000016680 -550.722183386433 -0.000000000811 -550.722183386600 -0.000000000167 -550.722183386605 -0.000000000005 -550.722183386607 -0.000000000002 -550.722183387 13 5.481840015803e+02 -2.439091767934e+03 7.652961506557e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31080649. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 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 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 -18.804309 -18.795013 -18.748105 -14.020614 -10.021613 -9.971693 -9.965500 -9.916523 -9.914526 -9.910335 -9.909929 -0.997733 -0.980228 -0.916556 -0.853722 -0.775153 -0.688303 -0.682588 -0.604537 -0.576803 -0.535112 -0.505397 -0.484676 -0.481260 -0.430176 -0.406504 -0.401316 -0.390470 -0.387033 -0.369572 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2.843232 1.908244 1.598395 1.738514 1.736024 1.685011 1.631412 1.792839 1.598044 1.472837 1.510328 1.734453 1.752156 1.915511 1.507126 1.339505 1.450003 1.735071 2.013279 2.107958 1.807891 1.702086 1.412149 2.317158 2.456611 1.479520 1.697485 1.911027 1.542431 1.503828 2.070623 1.574686 1.365152 1.582670 1.930861 1.421263 1.559962 1.822223 2.178031 2.072532 1.842515 1.213026 1.171361 1.792810 1.268618 1.465122 1.584963 1.327453 1.148078 1.364306 1.616923 2.261284 2.256981 1.790366 1.504226 1.550788 2.199568 2.382198 2.324847 2.354936 2.245604 1.536029 1.767933 2.163588 1.711425 1.814973 2.593218 2.276297 2.760677 2.960923 2.477382 2.366924 2.693597 2.613239 2.535967 2.590256 2.502159 2.770365 2.632953 2.627297 2.666069 3.102836 3.083978 2.962584 2.911199 2.984554 2.922724 2.874681 2.756082 2.989789 2.896907 2.960687 2.645348 2.722546 2.759291 3.045217 3.401497 4.843943 5.133594 5.127923 57.412314 57.407324 57.405130 57.406430 57.389045 57.399323 57.381963 80.070971 105.853548 105.845397 105.841318 5.481840015803D+02 PT1441.200S 2017-07-11T22:37:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C H H H H H H H -0.403151 -0.434638 -0.256725 -0.717555 0.294709 0.321057 0.178954 -0.497482 -0.348029 -0.369799 0.112726 0.291708 0.273979 0.225976 0.286943 0.322825 0.335450 0.383049 0.00000 -9.97169 -9.96550 -9.91652 -9.91453 -9.91033 -9.90993 -0.99773 -0.98023 -0.91656 -0.85372 -0.77515 -0.68830 -0.68259 -0.60454 -0.57680 -0.53511 -0.50540 -0.48468 -0.48126 -0.43018 -0.40650 -0.40132 -0.39047 -0.38703 -0.36957 -0.36346 -0.33796 -0.32016 -0.31256 -0.30611 -0.28038 -0.25904 -0.22032 -0.21689 -0.18026 -0.07117 -0.03358 0.01946 0.02352 0.05067 0.06380 0.09305 0.11760 0.11897 0.14299 0.15460 0.16239 0.16977 0.19581 0.20507 0.22140 0.23546 0.25977 0.27716 0.28154 0.29543 0.30602 0.32776 0.33979 0.35688 0.35963 0.37635 0.37996 0.39081 0.39268 0.41176 0.42116 0.43012 0.43300 0.43792 0.46495 0.48329 0.49166 0.52394 0.53156 0.55665 0.60130 0.62188 0.64264 0.66114 0.66269 0.67996 0.69629 0.71283 0.72477 0.78698 0.80143 0.82945 0.83890 0.84949 0.87070 0.91914 0.92370 0.96068 0.99409 1.00143 1.04572 1.08368 1.11004 1.11707 1.18108 1.24017 1.31629 1.42171 1.45325 1.58817 1.72040 1.73949 22.23690 22.47834 22.56309 22.59747 22.65190 22.70620 22.77270 31.48277 41.47340 41.51056 41.55971 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 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 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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-383.5094 -327.5196 -117.4586 2.9027 4.9923 -10.3622 0 -550.7221834 3.089E-9 3.016E-4 5.0289444,1.9739348,-7.0028793,-1.7586457,-0.0155595,-0.2570635 C01 [X(C7H7N1O3)] -1.3627028 -0.4554548 0.0298981 @ -0.000380241 0.000790670 0.000039053 -0.000067998 0.000482308 -0.000006814 0.000010646 0.000155408 0.000002393 -0.000213809 -0.000494003 -0.000207127 0.000056874 0.000672255 -0.000099015 -0.000416221 0.000650957 0.000164003 0.000709608 -0.000778626 -0.000171089 0.000211278 -0.000193141 0.000025122 -0.000303902 -0.000311871 0.000011161 0.000568874 -0.000114695 0.000072441 0.000005502 -0.000713174 0.000023179 0.000044040 -0.000022265 0.000071369 -0.000052105 0.000009943 -0.000017009 -0.000049072 0.000032215 -0.000003607 0.000095972 0.000004382 0.000049361 0.000099883 0.000171522 0.000047854 -0.000190257 -0.000259469 0.000000216 -0.000129072 -0.000082416 -0.000001491 146.07979999999998 AuxInfo=1/0/N:9,10,8,5,6,7,11,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18OOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s1s6;s5s7;s5;s6s9;s2s3s5;s8;s9;s10;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000137566 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:9,10,8,5,6,7,11,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18OOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s1s6;s5s7;s5;s6s9;s2s3s5;s8;s9;s10;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28727.inp" -scrdir="/scratch/" chk=000137566-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 000137566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000787 0.000303 0.006865 0.001984 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.802108e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 574.8894539871 124 292 124 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:9,10,8,5,6,7,11,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18OOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s1s6;s5s7;s5;s6s9;s2s3s5;s8;s9;s10;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.157919 0.000000 5.252356 2.324496 0.000000 2.671755 6.438466 6.494829 0.000000 3.769969 2.405579 2.439940 4.235656 0.000000 2.390713 5.075718 5.149478 1.383257 2.853485 0.000000 1.413050 4.848476 4.290426 2.419719 2.442914 1.434114 0.000000 2.484992 3.714559 2.895999 3.706753 1.425833 2.467000 1.395537 0.000000 4.227730 2.793067 3.714093 3.744609 1.418662 2.459425 2.818333 2.455373 0.000000 3.697367 4.199359 4.890290 2.471912 2.452057 1.422351 2.449744 2.830572 1.406293 0.000000 4.968227 1.412503 1.260184 5.706587 1.472603 4.325328 3.769481 2.483277 2.537920 3.818316 0.000000 2.780686 4.049280 2.553477 4.599751 2.173495 3.470726 2.181728 1.097366 3.439920 3.927625 2.657650 0.000000 5.320754 2.429623 4.019515 4.641825 2.170793 3.451748 3.911346 3.441762 1.093107 2.175758 2.760050 4.333317 0.000000 4.566572 4.843494 5.852954 2.726971 3.445248 2.177630 3.444378 3.926714 2.173648 1.096150 4.708015 5.023770 2.510951 0.000000 2.261625 7.106430 6.861589 1.017546 4.785357 2.076258 2.583779 3.975454 4.535217 3.375363 6.224022 4.693239 5.505530 3.735959 0.000000 3.685128 6.891073 7.227909 1.015579 4.865316 2.098121 3.354539 4.553235 4.108116 2.714429 6.329725 5.511469 4.842058 2.544186 1.759094 0.000000 0.987891 6.264824 5.000720 3.657286 3.981555 3.244472 1.994603 2.568612 4.723429 4.435026 4.959139 2.447280 5.802558 5.386342 3.218592 4.671635 0.000000 6.915500 0.994391 2.365210 7.386160 3.248506 6.013036 5.667870 4.434116 3.781454 5.187114 1.960663 4.570639 3.398286 5.835952 8.015867 7.869201 6.917164 0.000000 C7H7NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:9,10,8,5,6,7,11,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18OOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s1s6;s5s7;s5;s6s9;s2s3s5;s8;s9;s10;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 2.4138783 0.6827225 0.5321997 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= 3240 NPrTT= 16905 LenC2= 3045 LenP2D= 11016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.68D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -550.494112589037 -550.567369419727 -0.073256830690 -550.613642042944 -0.046272623217 -550.179173223134 0.434468819810 -550.685942959579 -0.506769736445 -550.714648996397 -0.028706036818 -550.721773171713 -0.007124175317 -550.722195690025 -0.000422518311 -550.722213329061 -0.000017639037 -550.722228163911 -0.000014834850 -550.722179176263 0.000048987648 -550.722179098858 0.000000077406 -550.722179271495 -0.000000172638 -550.722179279744 -0.000000008249 -550.722179296483 -0.000000016739 -550.722179296799 -0.000000000317 -550.722179296810 -0.000000000011 -550.722179296805 0.000000000005 -550.722179297 18 5.481840315747e+02 -2.439091885755e+03 7.652962208966e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31080853. IVT= 66406 IEndB= 66406 NGot= 402653184 MDV= 372551654 LenX= 372551654 LenY= 372535837 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31072597. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.89D-15 1.75D-09 XBig12= 5.95D+02 2.10D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 1.40D+02 2.74D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 8.63D-01 1.93D-01. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 6.62D-04 3.97D-03. 44 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 8.72D-08 4.29D-05. 9 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 4.84D-12 2.40D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 9.75D-16 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 271 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.376 -7.662 102.691 -0.022 -0.021 38.236 358.314 -32.965 225.992 -0.123 -0.033 54.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT438.800S 2017-07-11T22:39:34.000+02:00 -18.80431 -18.79501 -18.74811 -14.02061 -10.02161 -9.97169 -9.96550 -9.91652 -9.91452 -9.91033 -9.90993 -0.99773 -0.98023 -0.91656 -0.85372 -0.77515 -0.68830 -0.68259 -0.60454 -0.57680 -0.53511 -0.50540 -0.48467 -0.48126 -0.43018 -0.40650 -0.40132 -0.39047 -0.38703 -0.36957 -0.36346 -0.33796 -0.32016 -0.31256 -0.30611 -0.28038 -0.25904 -0.22031 -0.21689 -0.18026 -0.07117 -0.03358 0.01946 0.02352 0.05067 0.06380 0.09305 0.11760 0.11897 0.14299 0.15460 0.16239 0.16977 0.19582 0.20507 0.22140 0.23547 0.25978 0.27717 0.28154 0.29543 0.30602 0.32776 0.33980 0.35688 0.35963 0.37637 0.37997 0.39081 0.39269 0.41176 0.42118 0.43013 0.43301 0.43792 0.46496 0.48329 0.49166 0.52394 0.53156 0.55665 0.60130 0.62188 0.64264 0.66114 0.66269 0.67995 0.69628 0.71283 0.72477 0.78698 0.80143 0.82945 0.83890 0.84949 0.87070 0.91914 0.92370 0.96068 0.99409 1.00143 1.04572 1.08368 1.11005 1.11709 1.18109 1.24017 1.31629 1.42171 1.45326 1.58817 1.72041 1.73949 22.23690 22.47834 22.56310 22.59747 22.65190 22.70620 22.77270 31.48277 41.47340 41.51056 41.55971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C H H H H H H H -0.478857 -0.449186 -0.275413 -0.669153 0.304138 0.327639 0.189662 -0.514521 -0.340408 -0.354784 0.098938 0.262442 0.269712 0.225237 0.347099 0.309585 0.369534 0.378336 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.109323 -0.070850 -0.275413 -0.012470 0.304138 0.327639 0.189662 -0.252079 -0.070696 -0.129547 0.098938 0.00000 1.37152891e+00 -4.29070857e-01 4.32698718e-03 1.61376069e+02 -7.66227383e+00 1.02691201e+02 -2.23372026e-02 -2.13454364e-02 3.82362543e+01 -9.0615 -0.6685 0.0005 0.0005 0.0009 5.4995 75.9756 105.7791 170.1755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 75.9747 105.7785 170.1731 204.4174 301.5891 311.1504 336.1482 347.5336 388.4104 410.9581 451.0481 524.1118 525.0305 534.9519 548.7958 576.2705 600.5849 693.8766 710.5684 747.7471 776.0643 825.0711 888.9921 895.7071 959.3150 1024.0700 1029.5757 1097.1286 1139.2125 1160.1389 1231.5632 1303.8693 1318.8863 1351.1738 1406.5946 1463.1550 1534.4160 1587.3615 1614.0414 1631.0091 1645.3267 3130.4721 3133.9935 3179.9297 3534.0857 3553.7346 3605.0310 3701.1765 9.4108 5.2165 6.5324 4.9786 3.8021 2.8215 7.3964 1.2818 5.3074 1.3468 2.3493 1.1297 6.2160 1.7800 4.7327 5.1907 1.7674 6.0320 4.7838 3.8833 4.6023 1.5343 1.4873 6.2074 1.3533 1.8799 2.2024 1.9050 1.4046 1.2099 1.8453 1.5404 2.0541 3.9056 4.9480 6.0615 3.8627 6.9035 1.4856 5.3951 4.0724 1.0919 1.0900 1.0949 1.0641 1.0447 1.0663 1.1045 0.0320 0.0344 0.1115 0.1226 0.2038 0.1609 0.4924 0.0912 0.4717 0.1340 0.2816 0.1828 1.0096 0.3001 0.8398 1.0156 0.3756 1.7111 1.4231 1.2793 1.6331 0.6154 0.6925 2.9342 0.7338 1.1616 1.3755 1.3510 1.0741 0.9594 1.6490 1.5429 2.1052 4.2010 5.7678 7.6456 5.3584 10.2488 2.2802 8.4560 6.4954 6.3047 6.3076 6.5230 7.8303 7.7733 8.1651 8.9148 1.0617 1.7061 2.1186 2.1381 16.9570 52.0613 3.0962 91.0843 6.8711 187.3066 15.1673 183.6597 2.4477 24.2343 2.4122 43.3576 72.4955 10.3302 41.8587 23.1214 9.5661 33.5978 28.3038 98.1464 0.3594 162.6985 150.9447 78.8784 292.9635 25.9967 5.7499 4.4014 22.8772 219.8216 40.9966 63.4043 118.9300 31.6052 17.1744 693.1395 83.2624 6.7905 16.1503 2.4205 51.9772 135.7959 44.0824 40.5082 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.25 0.00 0.00 0.49 0.00 0.00 -0.46 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 -0.17 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 0.00 -0.17 0.00 0.00 -0.27 0.00 0.00 0.01 0.00 0.00 -0.17 0.00 0.00 0.34 0.00 0.00 0.41 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 0.17 0.00 0.00 0.34 0.00 0.00 -0.20 0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 -0.20 0.00 0.00 -0.24 0.00 0.00 -0.14 0.00 0.00 0.02 0.00 0.00 -0.19 0.00 0.00 -0.29 0.00 0.00 -0.12 0.00 0.00 0.42 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