Gaussian 09 GINC-KIMIK2029 CBGUSER 000103000 EM64L-G09RevD.01 30-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 126.0917 0 1 AuxInfo=1/0/N:5,10,8,9,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19ONCC3CC3C3C3C3C3HHHHHHHHH/rB:s1;s1s2;s3;s2;s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24685.inp" -scrdir="/scratch/" chk=000103000.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 000103000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 2 3 3 5 4 11 6 7 12 13 14 8 15 9 16 10 17 10 18 19 1.4487 1.4233 1.4467 1.4523 1.4904 1.0865 1.3949 1.3947 1.0964 1.0946 1.0943 1.3949 1.0869 1.3948 1.0866 1.3948 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 3 1 1 2 2 4 3 3 6 2 2 2 12 12 13 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 5 4 11 4 11 11 6 7 7 12 13 14 13 14 14 8 15 15 9 16 16 10 17 17 10 18 18 9 19 19 106.942 120.2751 117.5291 116.1249 120.4959 115.327 115.6111 120.0245 119.9768 119.9988 113.5781 109.7109 109.734 107.8411 108.0688 107.7244 120.0014 120.5799 119.4188 120.0043 121.3333 118.6613 119.9949 120.0014 120.0037 119.9969 120.0214 119.9817 120.0038 119.995 120.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 1 1 1 3 3 3 1 1 2 2 11 11 3 3 7 7 3 3 6 6 4 4 15 15 4 4 16 16 6 6 17 17 7 7 18 18 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 11 12 13 14 12 13 14 6 7 6 7 6 7 8 15 8 15 9 16 9 16 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 19 161.1029 14.6185 -28.3177 -149.0782 92.7522 35.0935 -85.667 156.1634 -160.4383 19.5681 -90.011 89.9955 56.3837 -123.6099 -179.9923 0.0129 0.0012 -179.9936 179.9976 0.3718 0.004 -179.6218 -0.0064 179.9994 179.9884 -0.0057 -0.004 -179.9081 179.6317 -0.2724 0.0064 179.9862 -179.9994 -0.0197 -0.0012 -179.981 179.903 -0.0767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2944 LenP2D= 10658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 9.95D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00574 0.01671 0.02154 0.02156 0.02157 0.02157 0.02159 0.02163 0.02192 0.02247 0.03375 0.05662 0.07325 0.07982 0.11819 0.14464 0.15822 0.16000 0.16000 0.16001 0.16011 0.16071 0.16183 0.16719 0.18920 0.22006 0.22012 0.23435 0.23798 0.25867 0.26927 0.28216 0.33835 0.34225 0.34424 0.34453 0.35179 0.35213 0.35255 0.35269 0.35274 0.35561 0.36683 0.38313 0.42250 0.42451 0.46396 0.46501 0.46519 0.50995 RFO step: Lambda=-2.22625485D-06. 1 2 3 0.00238944 0.00000583 0.00000000 0.00000880 0.00000691 0.00000691 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.99602 2.82637 2.80991 2.81941 2.81447 2.08710 2.67730 2.68101 2.09535 2.09150 2.08226 2.67026 2.07440 2.66462 2.06858 2.67166 2.07045 2.67737 2.07062 2.07096 1.89766 1.99458 2.07229 1.96889 2.07393 2.04006 2.01625 2.08954 2.10386 2.08967 1.98620 1.86145 1.89165 1.91508 1.90732 1.90014 2.09900 2.09181 2.09237 2.09326 2.07190 2.11801 2.09254 2.09412 2.09653 2.09869 2.09280 2.09170 2.09320 2.09463 2.09535 2.65602 0.10524 -0.67467 -2.78880 1.45106 0.42012 -1.69400 2.54586 2.34052 -0.78498 -2.63944 0.51824 -0.08087 3.07681 -3.13002 0.00967 -0.00439 3.13530 3.13025 -0.01647 0.00475 3.14122 0.00167 3.14159 -3.13802 0.00190 -0.00242 3.14003 -3.13874 0.00371 0.00069 3.14001 -3.13923 0.00009 -0.00031 -3.13963 3.14043 0.00111 0.00047 0.00048 0.00007 0.00006 -0.00036 -0.00014 -0.00005 -0.00014 -0.00018 -0.00006 -0.00007 -0.00016 -0.00007 -0.00019 -0.00002 -0.00014 -0.00006 -0.00014 -0.00006 -0.00006 -0.00018 -0.00020 -0.00006 -0.00008 -0.00007 -0.00007 0.00014 0.00007 -0.00007 0.00000 -0.00015 0.00010 -0.00001 0.00000 0.00007 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00007 -0.00007 -0.00002 0.00005 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00010 0.00004 0.00005 0.00007 0.00003 0.00005 0.00006 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00003 0.00005 0.00000 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00231 0.00243 0.00035 0.00119 -0.00065 -0.00006 0.00029 -0.00016 -0.00022 0.00008 -0.00015 -0.00021 -0.00002 -0.00009 0.00004 0.00008 -0.00001 -0.00018 -0.00002 -0.00004 -0.00022 -0.00078 0.00028 -0.00151 0.00078 -0.00079 0.00054 -0.00083 0.00068 0.00015 -0.00062 -0.00050 -0.00026 0.00059 0.00039 0.00042 -0.00017 0.00010 0.00007 -0.00008 -0.00096 0.00103 0.00001 0.00000 -0.00001 0.00002 -0.00012 0.00010 0.00008 -0.00008 -0.00001 -0.00058 -0.00174 0.00293 0.00292 0.00282 0.00325 0.00325 0.00315 -0.00035 -0.00115 0.00051 -0.00029 0.00119 0.00039 -0.00094 -0.00104 -0.00014 -0.00024 0.00067 0.00111 -0.00013 0.00031 0.00025 0.00040 0.00035 0.00049 0.00029 0.00068 -0.00016 0.00023 -0.00009 -0.00043 -0.00024 -0.00058 -0.00018 0.00016 -0.00057 -0.00023 0.00003 0.00070 -0.00025 -0.00043 -0.00074 -0.00027 -0.00010 -0.00007 -0.00029 -0.00018 -0.00008 -0.00011 -0.00015 -0.00024 -0.00006 -0.00023 -0.00011 -0.00009 -0.00012 -0.00007 -0.00071 -0.00034 -0.00061 -0.00010 -0.00057 0.00022 0.00069 0.00072 -0.00061 -0.00011 -0.00080 0.00098 0.00006 -0.00035 0.00020 -0.00006 0.00007 -0.00021 0.00014 0.00007 0.00094 -0.00101 -0.00007 0.00029 -0.00023 -0.00005 0.00013 -0.00009 0.00008 -0.00008 0.00000 0.00116 0.00034 0.00471 0.00496 0.00448 0.00477 0.00502 0.00454 -0.00332 -0.00370 -0.00393 -0.00431 -0.00327 -0.00365 -0.00114 -0.00040 -0.00077 -0.00003 0.00052 0.00121 0.00013 0.00082 0.00115 -0.00018 0.00041 -0.00092 0.00011 -0.00023 -0.00060 -0.00095 -0.00089 -0.00043 0.00043 0.00090 0.00026 -0.00020 0.00061 0.00014 0.00233 0.00316 0.00010 0.00076 -0.00139 -0.00033 0.00019 -0.00023 -0.00051 -0.00010 -0.00023 -0.00032 -0.00017 -0.00032 -0.00002 -0.00015 -0.00012 -0.00027 -0.00013 -0.00011 -0.00090 -0.00112 -0.00033 -0.00161 0.00021 -0.00056 0.00124 -0.00010 0.00008 0.00004 -0.00142 0.00048 -0.00020 0.00024 0.00059 0.00036 -0.00010 -0.00011 0.00021 -0.00001 -0.00001 0.00002 -0.00006 0.00029 -0.00023 -0.00003 0.00002 0.00002 0.00016 -0.00016 0.00000 0.00057 -0.00139 0.00765 0.00790 0.00732 0.00800 0.00825 0.00767 -0.00367 -0.00485 -0.00342 -0.00460 -0.00207 -0.00326 -0.00208 -0.00144 -0.00091 -0.00027 0.00119 0.00232 0.00000 0.00113 0.00140 0.00022 0.00076 -0.00042 0.00040 0.00045 -0.00076 -0.00071 -0.00099 -0.00086 0.00019 0.00032 0.00009 -0.00004 0.00004 -0.00009 2.99835 2.82953 2.81001 2.82017 2.81308 2.08677 2.67749 2.68078 2.09484 2.09141 2.08203 2.66994 2.07423 2.66429 2.06856 2.67151 2.07033 2.67709 2.07049 2.07084 1.89675 1.99347 2.07196 1.96728 2.07414 2.03950 2.01749 2.08944 2.10394 2.08971 1.98478 1.86193 1.89146 1.91532 1.90790 1.90050 2.09890 2.09170 2.09258 2.09325 2.07189 2.11804 2.09248 2.09441 2.09629 2.09865 2.09281 2.09172 2.09336 2.09447 2.09535 2.65658 0.10385 -0.66702 -2.78090 1.45838 0.42813 -1.68575 2.55353 2.33685 -0.78983 -2.64286 0.51364 -0.08294 3.07356 -3.13210 0.00823 -0.00529 3.13504 3.13144 -0.01415 0.00476 -3.14084 0.00306 -3.14138 -3.13726 0.00148 -0.00202 3.14048 -3.13950 0.00299 -0.00030 3.13915 -3.13904 0.00041 -0.00022 -3.13967 3.14047 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000483 0.000106 0.009984 0.002389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.608179e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 2 3 3 5 4 11 6 7 12 13 14 8 15 9 16 10 17 10 18 19 1.5854 1.4957 1.4869 1.492 1.4894 1.1044 1.4168 1.4187 1.1088 1.1068 1.1019 1.413 1.0977 1.4101 1.0946 1.4138 1.0956 1.4168 1.0957 1.0959 -DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 3 1 1 2 2 4 3 3 6 2 2 2 12 12 13 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 5 4 11 4 11 11 6 7 7 12 13 14 13 14 14 8 15 15 9 16 16 10 17 17 10 18 18 9 19 19 108.7278 114.2811 118.7333 112.8093 118.8274 116.8869 115.5225 119.7219 120.5424 119.7294 113.801 106.653 108.3838 109.7263 109.2811 108.8697 120.2641 119.8518 119.884 119.9348 118.7113 121.3532 119.8936 119.9841 120.1223 120.246 119.9084 119.8456 119.9317 120.0132 120.055 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 5 5 1 1 1 3 3 3 1 1 2 2 11 11 3 3 7 7 3 3 6 6 4 4 15 15 4 4 16 16 6 6 17 17 7 7 18 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 11 12 13 14 12 13 14 6 7 6 7 6 7 8 15 8 15 9 16 9 16 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 152.1786 6.03 -38.656 -159.7862 83.1398 24.0713 -97.0589 145.8671 134.1018 -44.9762 -151.2288 29.6931 -4.6336 176.2884 -179.3368 0.5539 -0.2513 179.6395 179.3503 -0.9437 0.2723 -180.0216 0.0955 -180.0003 -179.7953 0.1089 -0.1387 179.9104 -179.8368 0.2123 0.0396 179.9094 -179.8645 0.0053 -0.0177 -179.8875 179.9332 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 0 126.0917 AuxInfo=1/0/N:5,10,8,9,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19ONCC3CC3C3C3C3C3HHHHHHHHH/rB:s1;s1s2;s3;s2;s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.448663 0.000000 1.423323 1.446675 0.000000 2.491589 2.549991 1.490385 0.000000 2.331072 1.452282 2.514045 3.858143 0.000000 3.744994 3.399096 2.499455 1.394856 4.571811 0.000000 2.876410 3.398220 2.498742 1.394722 4.780703 2.415831 0.000000 4.889640 4.653161 3.781106 2.416028 5.906696 1.394914 2.789677 0.000000 4.261023 4.652418 3.780559 2.415882 6.069731 2.789634 1.394836 2.415940 0.000000 5.096403 5.166860 4.280036 2.789651 6.546592 2.415882 2.415906 1.394778 1.394856 0.000000 2.137327 2.148974 1.086485 2.191254 2.672561 2.858859 3.284665 4.187259 4.488735 4.849770 0.000000 2.414189 2.141279 2.716914 4.197026 1.096412 5.011170 5.066094 6.376557 6.419729 6.979239 2.554997 0.000000 3.235115 2.092722 2.989107 4.206524 1.094570 4.601566 5.327765 5.945250 6.523480 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-0.49211 -1.70995 -0.46114 -0.44050 -0.53974 -1.41582 -0.16156 2.38041 1.91833 0.97990 -1.88506 0.59665 2.53836 0.12576 -0.05460 0.05320 0.01030 -0.13105 -0.05358 0.02044 0.02944 0.05653 -0.00004 -0.00393 -0.00002 -0.00001 -0.00016 -0.00001 -0.00016 -0.00001 -0.00036 -0.00023 -0.00027 0.00007 0.00044 0.03211 0.00753 -0.06259 -0.00570 0.06068 -0.06315 -0.00382 0.08032 -0.07464 0.05613 -0.16050 0.04928 -0.00281 -0.03150 -0.01962 -0.08825 -0.05760 -0.03759 -0.14100 0.11493 0.03615 0.02239 -0.00071 0.00230 0.00352 -0.00073 0.00033 -0.00295 0.00632 0.00404 -0.03528 -0.01990 -0.03181 -0.04046 -0.05435 0.00006 -0.01544 -0.02629 0.00918 0.00858 0.02729 -0.01332 0.14592 -0.02824 -0.03229 -0.00768 0.01384 -0.02613 -0.03620 0.06074 0.01386 0.02833 0.05780 -0.00202 0.07339 0.12979 0.07126 0.08485 -0.00674 -0.00890 -0.01258 0.00206 0.04539 0.00106 0.02805 -0.09846 0.01731 0.00302 0.01892 0.16033 -0.02514 0.06768 0.02311 0.03310 0.07549 -0.00414 0.04015 -0.01402 -0.06346 -0.00957 0.16322 -0.03049 -0.11360 -0.09293 -0.03612 -0.03674 0.05584 0.17188 0.91284 -0.23015 -0.23921 0.82828 -0.49811 0.00707 0.06694 0.73129 0.03797 0.02317 -0.00919 0.00573 0.00148 0.01124 0.00100 -0.00003 0.01161 0.00030 0.00179 0.00002 -0.00016 0.00103 -0.00015 -0.00106 -0.00015 0.00239 0.00207 0.00159 -0.00065 0.00283 -0.00704 0.00147 0.00098 -0.00026 -0.01133 0.00721 0.00344 -0.00840 -0.04210 0.03290 -0.08632 0.02186 -0.01122 -0.05064 -0.01198 -0.07716 -0.04697 -0.03606 -0.13206 0.11010 0.03575 0.02238 -0.00180 -0.00194 0.02194 -0.01392 0.00484 -0.01622 0.05230 0.11391 -0.54387 -0.37189 -0.30043 -0.31372 -0.66871 -0.01535 0.38938 0.02842 0.10009 0.07928 0.21722 -0.01389 1.15666 0.11679 -0.27518 0.21681 0.24073 -0.10986 -0.69020 0.28979 -0.03588 -0.08096 -0.33757 0.46840 2.11324 2.24852 -0.35172 0.82343 -0.10913 -0.23591 -0.38135 -0.26694 -0.05911 -0.12227 -0.04719 0.27053 -0.56009 1.11060 0.22895 3.48615 -0.35436 -0.88658 0.60869 0.92665 0.78616 0.04325 0.39251 -0.32653 -0.12464 -0.13569 -0.52310 0.70804 0.22609 0.60058 -0.90947 0.21952 -0.09049 -0.40168 -2.27698 0.91334 0.68000 -2.85651 2.11595 0.10588 -0.01673 -2.27602 0.02099 -0.09578 0.08848 -0.05215 -0.01267 -0.10738 0.04661 -0.00476 -0.02626 0.01658 0.00110 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13269 0.85885 0.98265 0.96427 1.22515 0.96739 1.14112 0.37421 0.26831 0.32423 1.15998 0.82996 0.91025 0.82820 0.95971 0.76984 1.12561 0.03703 0.08491 0.30882 1.17433 0.81395 0.77653 0.57198 0.90066 0.78543 0.90520 0.06926 0.09820 0.11780 1.17432 0.81392 0.75996 0.36332 0.89507 0.93637 0.79477 -0.16309 -0.20564 0.18616 1.17423 0.81430 0.74375 0.67666 0.80935 0.94557 0.96075 0.09645 0.19781 0.22978 1.17434 0.81403 0.75230 0.53696 0.92466 0.93672 0.77452 0.09070 0.16411 0.23961 1.17436 0.81402 0.75426 0.54041 0.92794 0.94575 0.75800 0.07093 0.17809 0.22500 1.17438 0.81414 0.75704 0.49696 0.92069 0.94026 0.76522 0.02438 0.09813 0.23049 1.17438 0.81412 0.75720 0.49927 0.92282 0.94034 0.76235 0.01384 0.09948 0.23573 1.17439 0.81414 0.75736 0.51179 0.94085 0.92005 0.76245 0.15455 -0.03290 0.23509 0.52119 0.24525 0.51283 0.26433 0.51191 0.26316 0.51389 0.22968 0.52030 0.24167 0.51599 0.21592 0.52042 0.24678 0.52021 0.24545 0.52036 0.24460 -0.0614 1.9171 1.3578 2.3500 -47.9832 -54.5423 -62.4658 5.2598 3.1578 1.5097 7.0139 0.4548 -7.4687 5.2598 3.1578 1.5097 1.5827 -0.9892 3.4375 -13.1817 11.9160 -7.5015 2.8615 -2.0987 -0.5583 1.0038 -1523.2739 -336.7189 -114.3447 17.2694 -3.3977 -4.5348 0.4850 -0.6427 -1.5465 -336.2047 -321.5518 -86.5977 5.2687 -0.0264 -4.9252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:5,10,8,9,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19ONCC3CC3C3C3C3C3HHHHHHHHH/rB:s1;s1s2;s3;s2;s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.585425 0.000000 1.495651 1.486939 0.000000 2.568434 2.562181 1.489352 0.000000 2.501695 1.491969 2.502297 3.825596 0.000000 3.735295 3.805436 2.513502 1.416766 4.858426 0.000000 3.086543 2.998915 2.525569 1.418730 4.457394 2.452256 0.000000 4.919892 4.977844 3.813258 2.453942 6.141777 1.413043 2.832503 0.000000 4.443051 4.387633 3.816150 2.448999 5.825453 2.824966 1.410055 2.450512 0.000000 5.206646 5.212691 4.320948 2.831690 6.549834 2.446787 2.451160 1.413780 1.416801 0.000000 2.176584 2.217236 1.104446 2.203506 2.629637 2.679352 3.483169 4.089317 4.650908 4.894698 0.000000 2.626720 2.188759 2.619622 4.075799 1.108810 4.904429 4.965271 6.280013 6.323302 6.886209 2.323041 0.000000 3.426493 2.096986 3.028857 4.143372 1.106775 5.048757 4.766906 6.266732 6.037781 6.690761 3.065481 1.811860 0.000000 2.913469 2.115909 3.359140 4.649748 1.101882 5.802004 5.066056 7.047122 6.450829 7.324742 3.614735 1.802907 1.796645 0.000000 3.999457 4.114821 2.723075 2.181854 4.888319 1.097728 3.446959 2.178851 3.922688 3.441125 2.421829 4.708023 5.054076 5.905697 0.000000 2.833678 2.658096 2.720707 2.168676 4.132111 3.435861 1.094644 3.926956 2.189226 3.451643 3.806953 4.796683 4.519751 4.526696 4.339599 0.000000 5.846202 5.931826 4.690141 3.445888 6.994896 2.178195 3.928133 1.095632 3.444515 2.180342 4.774499 7.032444 7.069585 7.952659 2.507536 5.022567 0.000000 5.128343 5.041693 4.697958 3.442099 6.501282 3.920691 2.174771 3.442243 1.095728 2.180166 5.616562 7.105323 6.710572 7.001820 5.018413 2.526004 4.348625 0.000000 6.272787 6.280861 5.416841 3.927592 7.625147 3.440183 3.443107 2.179395 2.182564 1.095903 5.971467 7.977996 7.730010 8.387447 4.346557 4.359148 2.511791 2.510969 0.000000 3.6171466 0.7471190 0.6812025 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2946 LenP2D= 10631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.05D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.388860065657 -439.438265398568 -0.049405332911 -439.516032083544 -0.077766684976 -439.400885308994 0.115146774550 -439.519420011600 -0.118534702607 -439.532425130486 -0.013005118886 -439.532450965447 -0.000025834960 -439.532454685086 -0.000003719639 -439.532410741262 0.000043943824 -439.532410730151 0.000000011111 -439.532410943120 -0.000000212969 -439.532410978260 -0.000000035140 -439.532410989855 -0.000000011595 -439.532410990300 -0.000000000445 -439.532410990319 -0.000000000019 -439.532410990317 0.000000000001 -439.532410990 16 4.381903532362e+02 -2.002252807820e+03 6.356401181630e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25686893. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41384573e-02 7.54233674e-01 5.34187786e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000055233 -0.080795812 0.022776413 0.009667373 0.034116134 -0.060706619 -0.021521114 0.022486796 0.019948760 0.016491772 0.000768121 0.000047694 0.013078048 0.018296705 0.005775283 0.001231140 0.011143325 0.002805342 0.001023021 -0.014033009 0.000168226 -0.004633404 0.010290423 -0.000096171 -0.005391973 -0.007704391 -0.001088109 -0.013071196 -0.000706808 -0.002747064 0.003488697 0.001658974 0.012967122 0.001688173 -0.003376323 0.009112938 -0.000530911 0.008314886 -0.002189716 0.000387359 -0.003773696 -0.004786920 0.004042057 0.005454522 0.000897255 0.006809469 -0.002251412 -0.000275013 -0.003238981 0.005726216 -0.000380072 -0.002818126 -0.005692458 -0.000885381 -0.006646172 0.000077806 -0.001343968 0.080795812 0.016498894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -439.554621171832 -439.554760906842 -0.000139735010 -439.554708562711 0.000052344131 -439.554766609471 -0.000058046760 -439.554769376275 -0.000002766804 -439.554754973596 0.000014402679 -439.554755023351 -0.000000049755 -439.554755019069 0.000000004282 -439.554755051111 -0.000000032042 -439.554755051771 -0.000000000660 -439.554755051970 -0.000000000199 -439.554755051962 0.000000000008 -439.554755051965 -0.000000000003 -439.554755052 13 4.374015081362e+02 -1.984826449246e+03 6.274886236348e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25686275. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 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 -18.791000 -14.056933 -9.985618 -9.927912 -9.921144 -9.915577 -9.913040 -9.912618 -9.910384 -9.907778 -0.994839 -0.783249 -0.752441 -0.700704 -0.679991 -0.619763 -0.580607 -0.551868 -0.522485 -0.471670 -0.447583 -0.426213 -0.406133 -0.395371 -0.393352 -0.377711 -0.371639 -0.352659 -0.324939 -0.318132 -0.306255 -0.297802 -0.258863 -0.232258 -0.225261 -0.200641 -0.058202 -0.043030 -0.037681 0.042804 0.079506 0.089977 0.103843 0.108531 0.111502 0.128768 0.137974 0.152411 0.157051 0.164744 0.180037 0.197642 0.217180 0.223306 0.234946 0.245383 0.262051 0.268860 0.274611 0.290295 0.314689 0.321733 0.331126 0.338728 0.356511 0.360499 0.366510 0.380128 0.391280 0.395735 0.402634 0.418830 0.430264 0.446679 0.473992 0.482969 0.505039 0.518195 0.574033 0.583542 0.602943 0.623460 0.638164 0.657532 0.688813 0.704307 0.758909 0.797963 0.809479 0.822533 0.883557 0.906077 0.909791 0.956737 0.984712 1.007320 1.042434 1.053043 1.079829 1.097805 1.129186 1.165748 1.238560 1.296793 1.315928 1.410655 1.475737 1.631606 22.279585 22.494637 22.533760 22.550333 22.596869 22.658237 22.679944 22.769420 31.457782 41.477330 29.117771 22.047896 15.956578 15.956476 15.954451 15.955005 15.956203 15.956141 15.955879 15.954583 2.200319 1.503799 2.201698 1.650145 1.612133 1.851141 1.591744 1.450491 1.497268 1.035336 1.447867 1.379716 1.320346 1.313657 1.254303 1.191234 1.485101 1.345853 1.362452 1.475974 1.404392 1.693787 1.826449 1.157168 1.372915 2.264486 1.610569 1.706591 2.522185 1.939517 1.523788 1.169263 1.511977 1.526006 1.298366 1.139698 1.200415 1.274860 1.262811 1.273677 1.234362 1.483541 1.347024 1.107966 1.436730 1.424068 1.322775 1.349220 1.340860 1.409227 1.673393 2.015885 1.349920 1.835864 1.835331 1.982449 1.637613 1.486060 1.820230 1.659750 2.106571 1.967594 1.902931 2.052951 1.633915 1.788057 1.839174 2.270626 1.921966 2.121916 2.188519 3.251347 2.077080 1.824867 2.368276 2.797683 2.237094 2.299708 2.616783 2.646423 3.021430 2.911348 2.950246 2.912045 2.925966 2.920080 3.005371 2.641651 2.601684 2.688758 2.539407 2.560880 2.737011 2.976383 2.691494 3.934654 2.898062 5.158705 57.410475 57.406199 57.397669 57.405850 57.401904 57.389697 57.396637 57.380764 80.070837 105.846594 4.374015081362D+02 PT718.200S 2017-07-30T08:03:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.238865 -0.014307 -0.213342 0.444831 -0.648667 -0.407957 -0.388750 -0.221690 -0.219545 -0.237772 0.233551 0.222841 0.224932 0.256436 0.238040 0.268081 0.232796 0.234340 0.235044 0.00000 -9.91558 -9.91304 -9.91262 -9.91038 -9.90778 -0.99484 -0.78325 -0.75244 -0.70070 -0.67999 -0.61976 -0.58061 -0.55187 -0.52248 -0.47167 -0.44758 -0.42621 -0.40613 -0.39537 -0.39335 -0.37771 -0.37164 -0.35266 -0.32494 -0.31813 -0.30625 -0.29780 -0.25886 -0.23226 -0.22526 -0.20064 -0.05820 -0.04303 -0.03768 0.04280 0.07951 0.08998 0.10384 0.10853 0.11150 0.12877 0.13797 0.15241 0.15705 0.16474 0.18004 0.19764 0.21718 0.22331 0.23495 0.24538 0.26205 0.26886 0.27461 0.29029 0.31469 0.32173 0.33113 0.33873 0.35651 0.36050 0.36651 0.38013 0.39128 0.39574 0.40263 0.41883 0.43026 0.44668 0.47399 0.48297 0.50504 0.51820 0.57403 0.58354 0.60294 0.62346 0.63816 0.65753 0.68881 0.70431 0.75891 0.79796 0.80948 0.82253 0.88356 0.90608 0.90979 0.95674 0.98471 1.00732 1.04243 1.05304 1.07983 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13288 0.85874 0.99361 0.97912 1.20593 1.13814 0.90612 0.39452 0.36781 0.27903 1.16028 0.82971 0.92217 0.90504 0.94086 1.00006 0.80875 0.06607 0.24058 0.20938 1.17447 0.81390 0.76972 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0.255060 0.228183 0.270491 0.228319 0.228789 0.230082 0.00000 -5.16298178e-02 9.88907976e-01 -3.47124168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1312 2.5136 -0.8823 2.6671 -47.5615 -55.5162 -63.2742 5.1215 -1.9056 4.6387 7.8891 -0.0656 -7.8236 5.1215 -1.9056 4.6387 -0.5092 -2.3451 -20.4439 -9.7655 10.0566 -19.7213 -3.1142 2.2022 -5.5612 -2.9060 -1522.9780 -308.3961 -194.0038 32.8699 -44.6577 28.7387 -15.7405 -37.1396 -35.7167 -330.9298 -345.0775 -83.4680 7.1888 -9.9399 22.3568 0 -439.5547551 4.076E-9 2.022E-4 5.8653813,-0.0487441,-5.8166372,3.8077388,-1.416752,3.4487916 C01 [X(C8H9N1O1)] -0.0516298 0.988908 -0.3471242 @ 0.000176364 -0.000404294 0.000712837 0.000008651 -0.000115618 -0.000556137 -0.000633949 0.000669221 -0.000302372 0.000229316 -0.000116109 0.000132642 0.000182616 0.000131193 0.000105805 -0.000145436 -0.000025727 0.000038762 -0.000009015 0.000174659 -0.000037188 0.000099605 0.000023631 -0.000107518 0.000079485 0.000029048 0.000017639 0.000104042 -0.000011691 0.000060903 0.000068288 -0.000154718 -0.000064733 -0.000104810 -0.000143843 -0.000092153 0.000027488 0.000025922 0.000082683 -0.000067130 0.000034628 -0.000057662 -0.000010833 -0.000071232 -0.000016724 -0.000081055 -0.000049547 0.000048977 0.000007928 -0.000066595 -0.000013964 0.000016526 0.000057458 0.000027119 0.000051918 0.000013611 0.000021083 126.0917 AuxInfo=1/0/N:5,10,8,9,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19ONCC3CC3C3C3C3C3HHHHHHHHH/rB:s1;s1s2;s3;s2;s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000103000 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:5,10,8,9,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19ONCC3CC3C3C3C3C3HHHHHHHHH/rB:s1;s1s2;s3;s2;s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23222.inp" -scrdir="/scratch/" chk=000103000-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 000103000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000723 0.000202 0.023516 0.008686 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.184845e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.3815835250 118 276 118 36 36 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:5,10,8,9,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19ONCC3CC3C3C3C3C3HHHHHHHHH/rB:s1;s1s2;s3;s2;s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.585425 0.000000 1.495650 1.486939 0.000000 2.568435 2.562181 1.489353 0.000000 2.501694 1.491969 2.502296 3.825596 0.000000 3.735295 3.805436 2.513502 1.416767 4.858425 0.000000 3.086544 2.998915 2.525570 1.418729 4.457394 2.452256 0.000000 4.919892 4.977844 3.813258 2.453942 6.141776 1.413043 2.832502 0.000000 4.443051 4.387632 3.816150 2.448998 5.825452 2.824965 1.410055 2.450511 0.000000 5.206646 5.212691 4.320949 2.831690 6.549834 2.446787 2.451160 1.413780 1.416801 0.000000 2.176583 2.217236 1.104446 2.203506 2.629637 2.679352 3.483168 4.089317 4.650907 4.894697 0.000000 2.626720 2.188759 2.619621 4.075799 1.108810 4.904428 4.965271 6.280012 6.323301 6.886209 2.323040 0.000000 3.426493 2.096986 3.028857 4.143372 1.106776 5.048757 4.766906 6.266732 6.037781 6.690761 3.065481 1.811860 0.000000 2.913468 2.115909 3.359140 4.649748 1.101882 5.802004 5.066055 7.047121 6.450828 7.324741 3.614734 1.802907 1.796646 0.000000 3.999456 4.114821 2.723075 2.181854 4.888319 1.097728 3.446958 2.178851 3.922688 3.441125 2.421828 4.708022 5.054075 5.905696 0.000000 2.833679 2.658096 2.720707 2.168675 4.132111 3.435861 1.094644 3.926956 2.189226 3.451643 3.806953 4.796683 4.519751 4.526695 4.339599 0.000000 5.846202 5.931826 4.690142 3.445888 6.994896 2.178195 3.928133 1.095632 3.444515 2.180341 4.774499 7.032443 7.069585 7.952658 2.507536 5.022568 0.000000 5.128344 5.041693 4.697958 3.442099 6.501282 3.920691 2.174771 3.442243 1.095728 2.180166 5.616562 7.105323 6.710573 7.001820 5.018413 2.526005 4.348625 0.000000 6.272788 6.280861 5.416842 3.927592 7.625147 3.440184 3.443107 2.179395 2.182564 1.095903 5.971467 7.977996 7.730011 8.387447 4.346558 4.359149 2.511791 2.510970 0.000000 C8H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:5,10,8,9,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19ONCC3CC3C3C3C3C3HHHHHHHHH/rB:s1;s1s2;s3;s2;s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 3.6171474 0.7471191 0.6812025 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= 3081 NPrTT= 15813 LenC2= 2946 LenP2D= 10631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.05D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.418350319407 -439.445459705797 -0.027109386391 -439.501502930089 -0.056043224292 -439.280645624878 0.220857305211 -439.535664725375 -0.255019100496 -439.554288399375 -0.018623674000 -439.554761508970 -0.000473109595 -439.554797434833 -0.000035925863 -439.554802439756 -0.000005004924 -439.554745141228 0.000057298528 -439.554745025266 0.000000115962 -439.554745215229 -0.000000189963 -439.554745234390 -0.000000019161 -439.554745245657 -0.000000011267 -439.554745245952 -0.000000000294 -439.554745245974 -0.000000000023 -439.554745245979 -0.000000000005 -439.554745246 17 4.374015185183e+02 -1.984826464480e+03 6.274886171910e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25686471. IVT= 61972 IEndB= 61972 NGot= 402653184 MDV= 377940482 LenX= 377940482 LenY= 377926117 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25681213. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.92D-15 1.67D-09 XBig12= 2.39D+02 1.01D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.92D-15 1.67D-09 XBig12= 7.64D+01 2.03D+00. 57 vectors produced by pass 2 Test12= 4.92D-15 1.67D-09 XBig12= 2.61D-01 7.93D-02. 57 vectors produced by pass 3 Test12= 4.92D-15 1.67D-09 XBig12= 3.88D-05 9.11D-04. 37 vectors produced by pass 4 Test12= 4.92D-15 1.67D-09 XBig12= 7.73D-09 1.12D-05. 4 vectors produced by pass 5 Test12= 4.92D-15 1.67D-09 XBig12= 5.72D-13 9.30D-08. 2 vectors produced by pass 6 Test12= 4.92D-15 1.67D-09 XBig12= 2.60D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 271 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.592 -1.669 92.507 0.163 1.300 54.481 230.492 -9.656 189.775 8.122 2.271 104.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT438.200S 2017-07-30T08:06:10.000+02:00 -18.79101 -14.05694 -9.98562 -9.92791 -9.92114 -9.91557 -9.91304 -9.91262 -9.91038 -9.90778 -0.99484 -0.78325 -0.75244 -0.70070 -0.67999 -0.61976 -0.58061 -0.55187 -0.52249 -0.47167 -0.44758 -0.42621 -0.40613 -0.39537 -0.39335 -0.37771 -0.37164 -0.35266 -0.32494 -0.31813 -0.30625 -0.29780 -0.25887 -0.23226 -0.22526 -0.20064 -0.05820 -0.04303 -0.03769 0.04280 0.07950 0.08997 0.10384 0.10852 0.11150 0.12877 0.13797 0.15241 0.15705 0.16474 0.18003 0.19764 0.21718 0.22330 0.23496 0.24536 0.26205 0.26886 0.27459 0.29028 0.31469 0.32172 0.33113 0.33873 0.35651 0.36049 0.36651 0.38011 0.39128 0.39571 0.40265 0.41885 0.43024 0.44668 0.47400 0.48299 0.50499 0.51819 0.57403 0.58354 0.60294 0.62346 0.63816 0.65760 0.68881 0.70431 0.75891 0.79795 0.80948 0.82253 0.88356 0.90607 0.90979 0.95673 0.98471 1.00733 1.04244 1.05304 1.07983 1.09779 1.12918 1.16575 1.23855 1.29680 1.31592 1.41067 1.47574 1.63159 22.27959 22.49464 22.53376 22.55033 22.59687 22.65824 22.67995 22.76942 31.45778 41.47733 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.255881 -0.082875 -0.215099 0.499255 -0.622257 -0.408677 -0.337647 -0.224347 -0.224745 -0.231432 0.211157 0.219557 0.232036 0.255056 0.228214 0.270492 0.228305 0.228804 0.230083 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.255881 -0.082875 -0.003942 0.499255 0.084392 -0.180463 -0.067155 0.003958 0.004059 -0.001349 0.00000 -1.06096632e-01 7.95231882e-01 -6.76323007e-01 1.35592080e+02 -1.66853484e+00 9.25065616e+01 1.62633486e-01 1.30025860e+00 5.44809754e+01 -13.4687 -2.6095 0.0002 0.0005 0.0007 10.6524 50.4145 104.2001 146.6219 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 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 50.3055 104.1946 146.6201 208.2576 264.7898 324.6609 372.8321 403.7381 417.7598 523.9062 607.6382 615.0352 659.0344 700.1435 742.3962 795.2248 829.3475 853.1784 927.0098 936.9866 977.5418 989.7846 998.3928 1024.3924 1052.4520 1079.0776 1087.5904 1136.8243 1173.6027 1184.4725 1186.7413 1247.9628 1316.1407 1369.3851 1393.8033 1403.4400 1436.6809 1448.7587 1474.4720 1487.5175 1595.4624 1616.4648 2955.3905 3032.6511 3058.6798 3102.9345 3115.5607 3129.2314 3143.3088 3158.4506 3170.1761 4.1388 4.0170 3.8335 1.2258 2.6858 4.0901 4.5255 2.8042 3.7018 3.8709 6.5107 6.2873 6.0696 1.8158 3.0494 2.6025 4.4727 1.2491 1.4354 4.7102 1.3924 6.1953 1.3210 2.2099 1.3044 1.5924 1.5471 1.5295 1.0564 1.5197 1.8700 1.8935 1.4773 2.1284 2.2354 1.4274 1.0502 2.0278 1.0629 2.4707 6.0617 6.0248 1.0362 1.0879 1.0979 1.0995 1.0877 1.0871 1.0922 1.0967 1.0994 0.0062 0.0257 0.0486 0.0313 0.1110 0.2540 0.3706 0.2693 0.3806 0.6260 1.4163 1.4012 1.5532 0.5244 0.9902 0.9697 1.8126 0.5357 0.7268 2.4364 0.7839 3.5760 0.7758 1.3663 0.8513 1.0924 1.0782 1.1647 0.8573 1.2562 1.5517 1.7375 1.5077 2.3516 2.5586 1.6565 1.2771 2.5077 1.3614 3.2210 9.0912 9.2752 5.3327 5.8949 6.0517 6.2373 6.2205 6.2716 6.3581 6.4461 6.5098 3.7426 3.8545 6.9418 0.8957 0.3524 0.4939 2.2195 0.1528 4.1969 14.4411 12.8163 3.8471 1.7388 48.8014 81.3690 6.7025 8.0732 0.0608 1.9855 3.5810 0.0566 0.0580 0.0668 7.4385 3.8110 11.7232 6.3772 0.7048 0.1910 2.9373 0.3442 18.3151 17.2568 19.9818 3.5425 14.4504 9.5100 17.0236 13.8823 2.5480 0.4131 0.5431 43.8758 34.2293 23.1555 18.0590 9.0867 1.7179 26.7722 24.4442 11.6714 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.02 0.25 0.08 0.00 -0.08 0.11 0.00 0.04 -0.12 0.00 0.02 -0.08 0.01 -0.19 0.00 -0.03 0.00 0.10 0.03 0.02 -0.20 -0.03 -0.03 0.18 0.03 -0.01 -0.14 0.00 -0.03 0.06 0.01 0.04 -0.32 0.02 -0.07 -0.20 0.03 -0.42 -0.05 0.00 -0.16 0.18 -0.05 0.00 0.19 0.06 0.03 -0.35 -0.06 -0.04 0.33 0.06 -0.01 -0.24 0.00 -0.05 0.11 0.14 0.08 0.08 -0.08 -0.03 0.06 0.00 0.01 0.13 0.00 0.00 0.19 -0.15 -0.06 -0.22 0.00 0.00 0.13 0.02 0.00 0.10 0.02 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