Gaussian 09 GINC-KIMIK2022 CBGUSER 000043186 EM64L-G09RevD.01 12-May-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 130.0804 0 1 AuxInfo=1/0/N:9,8,7,10,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1/rA:19OO1NCCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s6;s4;s5;s7;s8;s9;s3;s3;s1;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16114.inp" -scrdir="/scratch/" chk=000043186.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 000043186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 2 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 5 18 10 4 16 17 5 6 11 7 12 8 10 9 13 9 14 15 19 1.4309 0.9726 1.224 1.47 1.0195 1.0199 1.5558 1.51 1.098 1.5043 1.0972 1.341 1.4663 1.3398 1.0862 1.4419 1.0853 1.0845 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 16 3 3 3 5 5 6 1 1 1 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 2 2 6 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 18 16 17 17 5 6 11 6 11 11 4 7 12 7 12 12 8 10 10 9 13 13 9 14 14 8 15 15 6 19 19 107.47 109.5129 109.5247 105.7327 110.0131 109.6358 107.2298 113.4058 108.0987 108.2455 109.1885 107.9344 106.0372 114.8358 110.4758 107.9773 123.3175 119.3125 117.3496 122.534 118.0194 119.4453 120.8238 122.3986 116.7752 121.347 120.7073 117.9114 122.5166 121.1153 116.3678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 18 18 18 16 16 16 17 17 17 3 3 3 6 6 6 11 11 11 3 3 5 5 11 11 1 1 4 4 12 12 4 4 10 10 4 4 8 8 5 5 13 13 6 6 14 14 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 4 7 12 5 6 11 5 6 11 1 7 12 1 7 12 1 7 12 8 10 8 10 8 10 9 13 9 13 9 13 9 14 9 14 2 19 2 19 8 15 8 15 7 15 7 15 -62.3045 172.2396 56.7357 -54.3855 -179.7535 62.9441 -169.9092 64.7228 -52.5796 136.7803 -101.8648 20.5367 -100.0334 21.3215 143.723 19.9923 141.3472 -96.2512 108.5916 -73.0974 -14.8019 163.5091 -134.7441 43.5669 107.6394 -71.9345 -14.3975 166.0286 -138.1374 42.2887 -1.0454 179.5476 -179.3874 1.2057 1.5235 -178.6668 179.9345 -0.2558 -1.7649 -179.5902 177.8031 -0.0221 10.3788 -171.7372 -170.1821 7.702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 114 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= 2983 LenP2D= 10987. 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 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00207 0.01025 0.01185 0.01262 0.01357 0.01575 0.02111 0.02168 0.02451 0.03039 0.04457 0.04839 0.05226 0.06070 0.06566 0.06890 0.08295 0.13586 0.15113 0.15779 0.15932 0.15994 0.16125 0.16282 0.16556 0.17769 0.18437 0.21463 0.22131 0.22498 0.24984 0.27149 0.29744 0.31561 0.33437 0.33769 0.34105 0.34573 0.35276 0.35420 0.35650 0.36140 0.38275 0.41947 0.44376 0.44632 0.52904 0.54292 0.56113 0.86404 RFO step: Lambda=-5.22591576D-08. 1 2 3 0.00101003 0.00000123 0.00000000 0.00000237 0.00000208 0.00000208 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D39 D40 D41 D42 D43 D44 D45 D46 2.80246 1.87637 2.39729 2.80735 1.94200 1.93932 2.94266 2.87676 2.11378 2.85774 2.10428 2.60278 2.77366 2.58555 2.07026 2.75530 2.07702 2.07052 2.11609 1.89328 1.97318 1.96120 1.93901 1.89241 1.88419 1.96513 1.97590 1.87671 1.87123 1.95940 1.82235 1.90881 2.00131 1.86834 1.90236 2.11329 2.07650 2.09124 2.12220 2.04425 2.11366 2.12356 2.08582 2.07381 2.10521 2.10155 2.07596 2.16485 2.10637 2.01186 -1.09307 3.01180 0.97805 -1.02834 3.10807 1.04594 3.04284 0.89606 -1.16607 2.65343 -1.55375 0.55863 -1.53946 0.53655 2.64893 0.52415 2.60016 -1.57065 1.69916 -1.37184 -0.39583 2.81636 -2.46262 0.74957 1.77092 -1.28727 -0.38046 2.84454 -2.47404 0.75095 0.05239 -3.09059 3.12280 -0.02018 0.01112 3.13699 -3.06079 0.06508 0.02924 -3.07900 3.08414 -0.02411 0.15261 -3.02184 -2.98761 0.12112 0.00003 -0.00005 -0.00004 -0.00008 -0.00002 -0.00001 0.00006 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00003 -0.00005 0.00001 0.00000 0.00006 -0.00010 -0.00002 -0.00005 -0.00006 0.00007 -0.00006 -0.00002 0.00000 -0.00007 -0.00002 -0.00002 -0.00009 0.00009 -0.00001 0.00010 -0.00034 -0.00008 0.00016 -0.00015 0.00006 -0.00004 0.00005 0.00018 0.00006 -0.00009 0.00007 -0.00012 -0.00010 -0.00008 0.00012 -0.00004 0.00014 -0.00022 0.00009 0.00012 -0.00004 -0.00008 -0.00009 -0.00001 0.00009 0.00003 -0.00008 0.00005 0.00188 0.00165 0.00178 -0.00244 -0.00255 -0.00263 -0.00204 -0.00216 -0.00224 -0.00099 -0.00073 -0.00090 -0.00081 -0.00055 -0.00072 -0.00074 -0.00048 -0.00065 -0.00011 -0.00024 -0.00016 -0.00029 -0.00017 -0.00031 0.00126 0.00118 0.00096 0.00088 0.00114 0.00106 0.00056 0.00019 0.00070 0.00033 0.00005 -0.00004 -0.00008 -0.00017 -0.00060 -0.00018 -0.00053 -0.00011 -0.00018 -0.00060 0.00018 -0.00023 0.00002 -0.00003 -0.00007 -0.00011 -0.00002 -0.00001 0.00023 -0.00004 0.00002 -0.00006 0.00001 -0.00006 0.00008 -0.00001 0.00001 0.00005 0.00000 -0.00001 0.00002 -0.00014 0.00011 0.00027 0.00004 0.00007 0.00005 0.00008 -0.00003 -0.00004 -0.00014 -0.00002 -0.00004 0.00010 0.00004 0.00003 -0.00011 0.00000 0.00008 -0.00005 0.00000 0.00002 0.00001 0.00003 0.00003 -0.00006 0.00000 0.00001 -0.00001 0.00005 0.00002 -0.00006 0.00044 0.00043 0.00053 -0.00047 -0.00051 -0.00042 -0.00085 -0.00089 -0.00080 -0.00019 -0.00023 -0.00032 -0.00010 -0.00013 -0.00022 -0.00031 -0.00035 -0.00044 0.00013 -0.00031 0.00003 -0.00041 0.00018 -0.00026 0.00039 0.00006 0.00042 0.00008 0.00044 0.00010 -0.00014 -0.00007 0.00031 0.00038 -0.00043 -0.00022 -0.00086 -0.00065 -0.00056 -0.00039 -0.00021 -0.00004 0.00044 0.00027 0.00037 0.00020 0.00001 -0.00011 -0.00004 -0.00016 -0.00001 -0.00001 0.00029 -0.00014 -0.00001 -0.00012 -0.00006 0.00000 0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00004 -0.00008 -0.00005 0.00010 0.00037 -0.00030 -0.00001 0.00021 -0.00007 0.00004 -0.00008 -0.00009 0.00015 0.00002 0.00001 0.00012 -0.00010 -0.00021 -0.00007 0.00019 -0.00009 0.00015 -0.00021 0.00010 0.00015 -0.00001 -0.00014 -0.00009 0.00000 0.00007 0.00007 -0.00006 -0.00001 0.00233 0.00207 0.00231 -0.00290 -0.00307 -0.00305 -0.00289 -0.00305 -0.00304 -0.00119 -0.00096 -0.00122 -0.00091 -0.00068 -0.00094 -0.00105 -0.00083 -0.00109 0.00002 -0.00055 -0.00013 -0.00070 0.00001 -0.00056 0.00166 0.00124 0.00138 0.00096 0.00157 0.00116 0.00042 0.00012 0.00100 0.00071 -0.00037 -0.00025 -0.00094 -0.00082 -0.00116 -0.00057 -0.00074 -0.00016 0.00026 -0.00032 0.00055 -0.00003 2.80247 1.87626 2.39725 2.80719 1.94199 1.93931 2.94295 2.87662 2.11377 2.85762 2.10423 2.60278 2.77369 2.58551 2.07027 2.75528 2.07701 2.07048 2.11601 1.89323 1.97328 1.96157 1.93871 1.89240 1.88440 1.96506 1.97593 1.87663 1.87114 1.95955 1.82237 1.90882 2.00143 1.86825 1.90214 2.11322 2.07670 2.09115 2.12234 2.04404 2.11376 2.12371 2.08581 2.07367 2.10511 2.10155 2.07603 2.16492 2.10631 2.01184 -1.09074 3.01387 0.98036 -1.03124 3.10500 1.04289 3.03995 0.89300 -1.16911 2.65224 -1.55471 0.55741 -1.54037 0.53587 2.64798 0.52310 2.59933 -1.57174 1.69918 -1.37238 -0.39596 2.81565 -2.46262 0.74900 1.77258 -1.28603 -0.37908 2.84550 -2.47247 0.75211 0.05280 -3.09047 3.12380 -0.01947 0.01074 3.13673 -3.06173 0.06426 0.02808 -3.07958 3.08339 -0.02427 0.15287 -3.02216 -2.98705 0.12110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000016 0.003636 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.344811e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 5 18 10 4 16 17 5 6 11 7 12 8 10 9 13 9 14 15 19 1.483 0.9929 1.2686 1.4856 1.0277 1.0262 1.5572 1.5223 1.1186 1.5122 1.1135 1.3773 1.4678 1.3682 1.0955 1.458 1.0991 1.0957 1.1198 -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 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 5 4 4 16 3 3 3 5 5 6 1 1 1 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 2 2 6 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 18 16 17 17 5 6 11 6 11 11 4 7 12 7 12 12 8 10 10 9 13 13 9 14 14 8 15 15 6 19 19 108.477 113.0548 112.3683 111.0971 108.4272 107.9563 112.5936 113.2106 107.5277 107.2135 112.2651 104.4131 109.3667 114.6666 107.0482 108.9969 121.0828 118.9748 119.819 121.5929 117.1267 121.1038 121.6709 119.5087 118.8203 120.6194 120.41 118.9436 124.0367 120.6863 115.2708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 18 18 18 16 16 16 17 17 17 3 3 3 6 6 6 11 11 11 3 3 5 5 11 11 1 1 4 4 12 12 4 4 10 10 4 4 8 8 5 5 13 13 6 6 14 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 4 7 12 5 6 11 5 6 11 1 7 12 1 7 12 1 7 12 8 10 8 10 8 10 9 13 9 13 9 13 9 14 9 14 2 19 2 19 8 15 8 15 7 15 7 -62.6282 172.5633 56.0381 -58.9194 178.0793 59.928 174.3416 51.3403 -66.811 152.0303 -89.0231 32.0073 -88.2046 30.7419 151.7723 30.0315 148.978 -89.9916 97.3548 -78.6004 -22.6794 161.3654 -141.0979 42.947 101.4664 -73.755 -21.7986 162.98 -141.7522 43.0264 3.0016 -177.0775 178.923 -1.1562 0.6368 179.7361 -175.3705 3.7288 1.6755 -176.4139 176.708 -1.3814 8.7442 -173.1387 -171.1772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,8,7,10,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1/rA:19OO1NCCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s6;s4;s5;s7;s8;s9;s3;s3;s1;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.887022 0.000000 3.584959 3.178458 0.000000 2.435491 2.877788 1.470037 0.000000 1.430912 4.384001 2.479345 1.555846 0.000000 3.360817 2.361698 2.435789 1.510026 2.562686 0.000000 2.374046 5.097545 3.433268 2.578696 1.504305 2.833673 0.000000 3.709094 3.528703 3.416538 2.510546 2.899436 1.340969 2.425761 0.000000 3.341549 4.775712 3.781484 2.909426 2.495168 2.420524 1.339806 1.441940 0.000000 4.521385 1.223957 3.151349 2.568706 3.908163 1.466314 4.294364 2.398952 3.746522 0.000000 2.422524 2.664408 2.079176 1.098048 2.165134 2.127004 3.401965 3.270851 3.790312 2.720955 0.000000 2.029456 5.051459 2.504468 2.195149 1.097160 3.423793 2.117898 3.808983 3.269897 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0.02048 0.21783 -0.04502 0.02573 -0.02006 0.02287 0.06554 -0.00883 -0.02218 0.00277 -0.02278 -0.00403 0.00002 -0.00026 0.00003 -0.00018 -0.00014 -0.00007 -0.00018 -0.00015 -0.00017 -0.00020 0.03111 -0.00127 0.00233 0.01436 -0.03288 0.00423 -0.09653 -0.00688 0.13998 -0.04703 -0.12024 -0.07429 0.09190 0.03105 -0.06187 0.04633 0.00204 -0.07550 0.03388 -0.04835 0.01887 0.00675 -0.01072 0.02330 0.00893 0.16351 -0.00378 0.00023 0.00062 -0.00351 -0.01360 0.01919 0.04782 -0.05118 -0.03861 -0.05262 -0.03810 0.00787 0.01250 -0.04566 0.00165 0.06072 0.02284 -0.07632 0.09147 -0.01176 -0.03251 -0.01574 0.13709 0.06081 -0.01059 0.01407 -0.00114 -0.04100 0.07382 -0.04780 -0.00406 -0.04525 0.06037 0.02665 -0.10324 0.02446 -0.01137 -0.02622 0.03537 -0.07602 0.07580 -0.03996 0.07042 0.10951 0.00510 -0.02704 0.01267 0.02830 0.02274 -0.05526 0.08144 0.03712 0.00231 0.13544 0.39068 -0.01519 -0.04094 0.04051 -0.28044 0.00185 -0.13219 0.12449 0.01151 0.58359 -0.73532 -0.79803 -0.60280 -0.15248 -0.02049 0.15478 0.36655 -0.20325 0.02206 0.00512 0.00443 -0.00148 -0.00194 -0.00499 -0.00170 -0.00149 0.00040 0.02177 -0.00004 0.00112 -0.00078 0.00232 0.00077 -0.00072 0.00176 0.00126 -0.00014 0.00120 -0.01724 -0.00032 -0.00027 -0.01461 -0.00519 0.00017 -0.01070 -0.00643 0.04666 -0.00214 -0.02909 -0.04718 0.05930 0.01296 -0.04043 0.01567 0.01492 -0.12001 0.05024 -0.07368 0.03926 0.01101 -0.02072 0.03317 0.01645 0.28145 0.01818 -0.00521 0.01793 0.01084 -0.01385 0.07826 -0.09978 -0.47437 -0.43704 -0.63212 0.07478 -0.04901 -0.00911 -0.26030 0.31255 0.65807 0.04512 -0.29321 0.63832 0.04008 -0.26837 -0.25937 1.79828 1.00426 0.52928 0.29735 0.39375 0.50671 1.10794 -0.17320 0.28271 -0.92492 0.37875 0.35279 -1.15563 0.21918 0.40562 0.45062 1.80019 -0.77930 0.58115 -0.07317 0.26184 0.78106 0.53724 -0.34177 -0.57296 0.39919 -0.23688 -0.47805 1.78876 -0.06389 0.19983 -0.87949 -1.55913 0.01754 0.45152 -0.59660 1.20632 -0.10554 1.03935 -0.20666 -0.39059 -1.08773 1.26053 1.99041 1.34074 1.08376 -0.02028 -0.51432 -1.46570 0.69887 -0.11341 -0.02487 -0.05084 0.03090 0.05063 0.08062 -0.03791 0.03904 -0.00971 -0.12713 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 N 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13231 0.85948 0.94567 0.90261 1.30688 1.06943 1.08350 0.50342 0.27901 0.33163 1.13247 0.85921 0.97332 0.84945 1.25284 1.17398 0.96572 0.35433 0.28512 0.35679 1.15942 0.83091 0.84373 0.81979 0.97525 1.02639 1.05284 0.20750 0.32359 0.34345 1.17430 0.81401 0.72730 0.65475 0.88003 0.89143 0.84833 0.10368 0.17369 0.05736 1.17438 0.81402 0.74401 0.59389 0.88932 0.91730 0.77170 0.05581 0.19735 0.02860 1.17436 0.81388 0.76388 0.33706 0.90974 0.92371 0.77763 -0.09733 -0.30187 0.17916 1.17443 0.81402 0.76260 0.50342 0.94579 0.90686 0.73810 0.13075 -0.02849 0.22178 1.17439 0.81393 0.75649 0.60251 0.92740 0.96373 0.72831 0.11926 0.12328 0.22661 1.17437 0.81410 0.75763 0.50707 0.91277 0.95528 0.76590 0.00357 0.07375 0.22731 1.17456 0.81389 0.79695 0.47990 0.91383 0.92512 0.68721 0.13317 0.14852 0.17437 0.51776 0.23852 0.52135 0.26697 0.51835 0.24490 0.51911 0.23707 0.52025 0.24601 0.51155 0.23433 0.50416 0.20271 0.49928 0.16227 0.51931 0.30008 1.9286 0.0112 0.6303 2.0290 -66.5726 -43.2996 -65.6531 -3.6669 2.3158 -1.0256 -8.0642 15.2088 -7.1447 -3.6669 2.3158 -1.0256 32.0681 -6.3831 -11.0652 3.9521 18.0263 18.6776 -7.8716 -2.7350 -0.4431 4.9751 -1096.3906 -439.7966 -254.5698 -12.7361 2.9900 -9.3298 7.7148 4.9546 10.1961 -232.0615 -214.3785 -112.8554 -13.1824 -6.3544 1.2657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,8,7,10,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1/rA:19OO1NCCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s6;s4;s5;s7;s8;s9;s3;s3;s1;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.950471 0.000000 3.740055 3.304820 0.000000 2.524692 2.928764 1.485586 0.000000 1.482999 4.426786 2.468660 1.557186 0.000000 3.333758 2.418271 2.432865 1.522316 2.571145 0.000000 2.366987 5.189874 3.297484 2.584039 1.512248 2.883647 0.000000 3.644045 3.637647 3.325508 2.525763 2.903510 1.377332 2.455616 0.000000 3.291997 4.889655 3.647811 2.930230 2.515313 2.476230 1.368212 1.458044 0.000000 4.496601 1.268590 3.189341 2.576152 3.909637 1.467760 4.349785 2.462089 3.817575 0.000000 2.553094 2.677058 2.176003 1.118562 2.173744 2.139266 3.451831 3.327294 3.860535 2.712527 0.000000 2.129434 5.058108 2.472415 2.163682 1.113538 3.447307 2.150156 3.847866 3.333173 4.712856 2.683556 0.000000 2.810492 6.268606 4.129932 3.560359 2.235597 3.979116 1.095536 3.459709 2.149620 5.445292 4.365506 2.489042 0.000000 4.619540 3.933778 4.237719 3.524304 3.993836 2.143921 3.429649 1.099113 2.208848 2.667551 4.225531 4.945817 4.343353 0.000000 4.182413 5.816633 4.628556 4.019146 3.514731 3.446325 2.142465 2.207406 1.095672 4.666829 4.953586 4.239200 2.488880 2.520825 0.000000 3.882438 4.040582 1.027662 2.111585 2.701843 3.359403 3.722296 4.240584 4.357779 4.106983 2.520727 2.284137 4.372546 5.207376 5.328219 0.000000 4.562572 2.760169 1.026242 2.102503 3.388615 2.604203 4.157892 3.632150 4.263567 2.873541 2.551935 3.484606 5.056777 4.361882 5.208182 1.693661 0.000000 0.992931 4.927880 3.846316 2.723371 2.029421 3.757392 3.239484 4.347988 4.177281 4.725162 2.374366 2.362371 3.674867 5.325313 5.122862 3.812735 4.607487 0.000000 5.279112 2.076813 4.157200 3.563136 4.745973 2.193516 4.910251 2.637971 4.095314 1.119784 3.778478 5.625461 5.984604 2.358834 4.744243 5.125479 3.807043 5.614366 0.000000 1.9935655 1.0626945 0.8995698 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= 117 117 118 118 118 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 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= 2982 LenP2D= 10977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.21D-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= 117 117 118 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.468413886775 -476.535005137323 -0.066591250548 -476.606820802160 -0.071815664836 -474.276285059664 2.330535742495 -476.458088870972 -2.181803811307 -476.655305207105 -0.197216336134 -476.664967051214 -0.009661844109 -476.665453857077 -0.000486805862 -476.665690806859 -0.000236949783 -476.665692966237 -0.000002159377 -476.665566611279 0.000126354958 -476.665566009767 0.000000601513 -476.665566917889 -0.000000908122 -476.665566921217 -0.000000003328 -476.665566956038 -0.000000034821 -476.665566957350 -0.000000001312 -476.665566957385 -0.000000000035 -476.665566957381 0.000000000003 -476.665566957390 -0.000000000009 -476.665566957 19 4.751320416174e+02 -2.160493789768e+03 6.855244658312e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25692333. 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. 7.58757715e-01 4.40708315e-03 2.47995828e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.017740445 0.009887222 -0.028311398 -0.041294310 -0.049500235 -0.004516272 -0.002417849 -0.001219097 0.012726923 0.003611677 0.003617083 0.006556537 -0.009048702 0.006130752 0.009558170 -0.019887258 -0.013771737 -0.008303411 0.013014011 -0.017925604 0.002491102 0.017506326 0.019451096 0.005405905 -0.004662834 0.020100110 -0.000673878 0.032370996 0.027231556 0.005310935 -0.000501568 -0.000729934 -0.016176549 -0.002632522 -0.004162443 0.015067415 0.006968497 -0.003282774 -0.000138961 -0.008160126 0.005647808 -0.001350571 0.005101678 0.006364525 0.001016656 0.009364482 -0.008136282 0.005420803 -0.011914646 0.005160297 0.003012552 -0.003390394 -0.016093673 -0.006071516 -0.001767903 0.011231330 -0.001024441 0.049500235 0.014196404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -476.679261827505 -476.679282820306 -0.000020992801 -476.679281814928 0.000001005379 -476.679283109177 -0.000001294249 -476.679283150074 -0.000000040897 -476.679283171608 -0.000000021534 -476.679283174585 -0.000000002977 -476.679283174723 -0.000000000138 -476.679283174743 -0.000000000020 -476.679283174743 -0.000000000001 -476.679283175 10 4.744023130984e+02 -2.147917501949e+03 6.797703687020e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25691562. 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. (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 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 -18.769025 -18.759352 -13.981846 -9.981575 -9.968456 -9.946566 -9.937693 -9.927706 -9.926375 -9.926201 -0.946698 -0.935604 -0.820346 -0.766072 -0.706875 -0.666349 -0.594203 -0.576270 -0.521605 -0.480136 -0.466790 -0.443926 -0.442453 -0.412180 -0.407389 -0.389198 -0.376368 -0.361427 -0.345857 -0.323827 -0.321453 -0.299332 -0.289699 -0.231486 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1.495476 1.410877 1.333226 2.103719 1.575513 1.533193 1.594288 1.229116 2.075860 2.238728 1.462007 2.244156 1.642400 1.671016 1.772853 1.508331 1.484687 1.475751 1.236877 1.377373 1.374010 1.335895 1.643856 1.402479 1.605950 1.743891 1.371665 1.539666 1.396489 1.381922 1.514780 1.889809 1.360171 1.403323 1.448049 1.600625 1.604350 1.398961 2.553888 1.823302 1.391634 1.656892 1.734867 1.765715 1.971865 1.862068 2.403285 2.167277 1.892113 2.057366 2.190988 2.754650 2.250324 2.609292 2.094820 2.347713 2.596104 2.365595 1.885827 2.086771 2.407951 2.531238 2.640247 2.619073 2.988459 2.872874 2.798415 3.044463 2.988445 2.988179 2.789505 2.811705 2.838190 3.021479 2.844934 2.729848 2.630553 2.731632 2.807616 2.968515 2.874611 3.492705 4.932482 5.034707 57.411698 57.403210 57.397564 57.404677 57.391099 57.398443 57.386461 80.073141 105.849428 105.844036 4.744023130984D+02 PT839.600S 2017-05-12T02:34:58.000+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 O N C C C C 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1.10292 1.15469 1.18463 1.23249 1.30816 1.41899 1.43645 1.68138 1.69008 22.30387 22.47444 22.54975 22.56941 22.64640 22.66010 22.73211 31.48467 41.49960 41.53466 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|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 -18.76903 -18.75935 -13.98185 -9.98157 -9.96846 -9.94657 -9.93769 -9.92771 -9.92638 -9.92620 -0.94670 -0.93560 -0.82035 -0.76607 -0.70687 -0.66635 -0.59420 -0.57627 -0.52161 -0.48014 -0.46679 -0.44393 -0.44245 -0.41218 -0.40739 -0.38920 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13241 0.85940 0.94986 0.91899 1.29380 1.09641 1.03223 0.50898 0.31924 0.31771 1.13256 0.85914 0.97738 0.86853 1.23316 1.15810 0.96376 0.36712 0.30240 0.36678 1.15935 0.83108 0.83262 0.80628 1.00899 1.05745 0.99598 0.27611 0.36177 0.29616 1.17435 0.81406 0.72652 0.65298 0.87649 0.89110 0.82760 0.08201 0.16248 0.06110 1.17447 0.81401 0.74310 0.61548 0.88391 0.91900 0.73949 0.06673 0.19723 0.02323 1.17440 0.81393 0.76196 0.37009 0.89808 0.91071 0.77744 -0.10606 -0.27087 0.19073 1.17449 0.81404 0.76506 0.51954 0.93560 0.89747 0.72755 0.12210 -0.02733 0.21451 1.17446 0.81398 0.75813 0.61115 0.91306 0.95083 0.71890 0.10591 0.11819 0.21966 1.17441 0.81416 0.75733 0.52349 0.89793 0.94404 0.76609 0.01047 0.06763 0.22741 1.17462 0.81395 0.79226 0.50298 0.90220 0.90950 0.68204 0.12865 0.14293 0.18898 0.50969 0.25636 0.51408 0.28761 0.51394 0.25298 0.51314 0.25509 0.51446 0.25755 0.50314 0.23208 0.49782 0.20343 0.48881 0.17550 0.51131 0.31515 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.429040 -0.228927 -0.625797 -0.268690 -0.176624 0.479587 -0.143020 -0.384277 -0.182951 -0.238127 0.233955 0.198303 0.233079 0.231763 0.227994 0.264785 0.298755 0.335692 0.173540 0.00000 8.31562170e-01 4.21312222e-02 4.27894446e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1136 0.1071 1.0876 2.3794 -67.7645 -44.8773 -63.3852 -4.9490 0.9097 -0.9140 -9.0888 13.7983 -4.7095 -4.9490 0.9097 -0.9140 37.0501 0.4601 -5.6049 6.9832 20.1665 22.0501 -8.9529 -7.8904 0.3433 8.0226 -1136.0592 -427.4761 -278.1104 -27.5270 -7.2547 -17.2761 5.2226 -13.3659 3.5773 -235.3966 -221.5005 -103.7163 -12.3002 -9.4638 -2.8234 0 -476.6792832 5.655E-9 3.169E-5 -6.7573006,10.2587032,-3.5014026,-3.679436,0.6763538,-0.6795373 C01 [X(C7H9N1O2)] 0.8315622 0.0421312 0.4278944 @ 0.000007806 -0.000062311 -0.000038404 0.000016273 0.000036636 0.000005212 0.000011395 0.000002181 -0.000119441 -0.000078644 0.000003293 0.000109238 0.000048676 0.000035066 0.000036439 0.000015642 -0.000021772 0.000015468 -0.000020787 -0.000008273 -0.000030600 -0.000007579 -0.000028908 -0.000030722 0.000006840 0.000018861 0.000020154 -0.000029367 -0.000003618 -0.000010211 0.000011493 0.000004209 0.000000965 0.000002831 0.000016474 -0.000007479 0.000003619 -0.000013855 -0.000021483 0.000012886 0.000000898 0.000007662 0.000000973 -0.000010958 -0.000003066 -0.000025772 0.000016831 0.000016378 0.000020408 -0.000008678 0.000032869 0.000001016 0.000043346 0.000008268 0.000002291 -0.000019422 0.000008753 130.0804 AuxInfo=1/0/N:9,8,7,10,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1/rA:19OO1NCCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s6;s4;s5;s7;s8;s9;s3;s3;s1;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000043186 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:9,8,7,10,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1/rA:19OO1NCCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s6;s4;s5;s7;s8;s9;s3;s3;s1;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16700.inp" -scrdir="/scratch/" chk=000043186-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000043186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 2 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| 0.000122 0.000034 0.006792 0.002282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.022919e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 517.0655784455 118 276 118 37 37 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 0 130.0804 AuxInfo=1/0/N:9,8,7,10,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1/rA:19OO1NCCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s6;s4;s5;s7;s8;s9;s3;s3;s1;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.950471 0.000000 3.740055 3.304819 0.000000 2.524692 2.928763 1.485586 0.000000 1.482999 4.426785 2.468659 1.557185 0.000000 3.333759 2.418271 2.432865 1.522317 2.571145 0.000000 2.366987 5.189873 3.297484 2.584038 1.512248 2.883647 0.000000 3.644045 3.637646 3.325507 2.525763 2.903509 1.377331 2.455616 0.000000 3.291996 4.889655 3.647810 2.930229 2.515312 2.476230 1.368212 1.458044 0.000000 4.496601 1.268590 3.189341 2.576152 3.909636 1.467759 4.349785 2.462089 3.817575 0.000000 2.553093 2.677057 2.176003 1.118562 2.173743 2.139266 3.451830 3.327294 3.860534 2.712527 0.000000 2.129435 5.058108 2.472415 2.163683 1.113539 3.447308 2.150156 3.847866 3.333173 4.712856 2.683557 0.000000 2.810492 6.268605 4.129931 3.560358 2.235596 3.979116 1.095536 3.459709 2.149619 5.445292 4.365505 2.489042 0.000000 4.619540 3.933778 4.237719 3.524305 3.993836 2.143921 3.429649 1.099113 2.208849 2.667551 4.225531 4.945818 4.343353 0.000000 4.182413 5.816633 4.628555 4.019145 3.514730 3.446325 2.142464 2.207407 1.095672 4.666829 4.953585 4.239200 2.488880 2.520825 0.000000 3.882438 4.040581 1.027663 2.111585 2.701844 3.359404 3.722296 4.240584 4.357779 4.106983 2.520727 2.284138 4.372546 5.207376 5.328220 0.000000 4.562573 2.760169 1.026241 2.102503 3.388614 2.604204 4.157892 3.632150 4.263567 2.873541 2.551935 3.484606 5.056776 4.361883 5.208182 1.693661 0.000000 0.992931 4.927879 3.846315 2.723370 2.029421 3.757392 3.239483 4.347987 4.177280 4.725162 2.374366 2.362371 3.674866 5.325313 5.122861 3.812735 4.607487 0.000000 5.279112 2.076813 4.157200 3.563136 4.745973 2.193515 4.910250 2.637971 4.095314 1.119784 3.778478 5.625461 5.984604 2.358834 4.744243 5.125479 3.807043 5.614365 0.000000 C7H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,8,7,10,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1/rA:19OO1NCCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s6;s4;s5;s7;s8;s9;s3;s3;s1;s10;/rC:;;;;;;;;;;;;;;;;;;; 1.9935659 1.0626946 0.8995700 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= 2982 LenP2D= 10977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.21D-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= 117 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.492183275552 -476.550683319247 -0.058500043695 -476.595286509804 -0.044603190557 -474.531370584070 2.063915925735 -476.494199962191 -1.962829378121 -476.669405927873 -0.175205965683 -476.677778226259 -0.008372298386 -476.678800967919 -0.001022741660 -476.679305206454 -0.000504238535 -476.679307193395 -0.000001986941 -476.679308292928 -0.000001099533 -476.679285234669 0.000023058259 -476.679285378925 -0.000000144256 -476.679285326826 0.000000052099 -476.679285418247 -0.000000091420 -476.679285422700 -0.000000004453 -476.679285423057 -0.000000000357 -476.679285423079 -0.000000000022 -476.679285423093 -0.000000000014 -476.679285423 19 4.744023146090e+02 -2.147917574895e+03 6.797703964174e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25691758. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25688019. 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= 4.99D-15 1.67D-09 XBig12= 5.08D+02 2.12D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 1.74D+02 3.21D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 5.19D-01 8.81D-02. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 3.34D-04 2.25D-03. 36 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 2.69D-08 1.63D-05. 3 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 4.67D-12 2.05D-07. 1 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 9.45D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 268 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.486 5.610 92.655 8.235 1.796 57.927 287.882 41.615 185.815 28.772 9.888 94.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT523.500S 2017-05-12T02:37:18.000+02:00 -18.76902 -18.75935 -13.98185 -9.98158 -9.96846 -9.94657 -9.93769 -9.92771 -9.92638 -9.92620 -0.94670 -0.93560 -0.82035 -0.76607 -0.70688 -0.66635 -0.59420 -0.57627 -0.52160 -0.48014 -0.46679 -0.44393 -0.44245 -0.41218 -0.40739 -0.38920 -0.37637 -0.36143 -0.34586 -0.32383 -0.32145 -0.29933 -0.28970 -0.23149 -0.22097 -0.20543 -0.18622 -0.11854 -0.03724 0.01842 0.05062 0.06908 0.09969 0.10406 0.10782 0.11661 0.12568 0.13832 0.15168 0.15723 0.18612 0.19597 0.20283 0.21383 0.22344 0.24045 0.26406 0.28561 0.29211 0.30803 0.32173 0.32446 0.34550 0.35298 0.36692 0.37440 0.39050 0.39853 0.42333 0.43685 0.44623 0.45683 0.46833 0.48503 0.50385 0.52566 0.54362 0.56941 0.58130 0.60600 0.64787 0.67242 0.68979 0.70656 0.72801 0.74858 0.77529 0.80206 0.83090 0.87127 0.87961 0.90785 0.94194 0.95869 0.96946 1.00575 1.02477 1.04342 1.08361 1.10291 1.15468 1.18463 1.23249 1.30816 1.41899 1.43645 1.68138 1.69008 22.30387 22.47444 22.54975 22.56941 22.64640 22.66010 22.73211 31.48467 41.49960 41.53467 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 O N C C C C C C C H H H H H H H H H -0.429040 -0.228928 -0.625794 -0.268682 -0.176625 0.479575 -0.143012 -0.384261 -0.182956 -0.238126 0.233946 0.198300 0.233081 0.231756 0.227994 0.264785 0.298755 0.335691 0.173540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.093350 -0.228928 -0.062253 -0.034736 0.021675 0.479575 0.090069 -0.152505 0.045038 -0.064586 0.00000 8.33022543e-01 5.17710707e-02 4.24020072e-01 1.20485776e+02 5.60986356e+00 9.26546867e+01 8.23485872e+00 1.79623379e+00 5.79274794e+01 -13.7925 -6.4446 -0.0009 -0.0007 -0.0007 10.8742 48.7455 92.4728 166.4913 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 48.7092 92.4480 166.4900 172.4977 213.7964 236.9113 247.8410 302.3208 345.8215 423.1964 450.9086 501.8068 585.0128 607.4598 628.8567 673.9208 749.0398 787.7195 875.8523 901.9068 926.9681 965.1672 978.0051 990.5099 1015.9886 1069.4254 1085.5705 1159.4217 1171.6650 1186.1300 1208.6284 1276.0237 1303.1749 1318.2107 1350.9768 1366.8964 1409.0025 1420.5811 1570.1950 1594.6206 1646.7306 1652.6993 2869.2328 2875.3169 2936.1633 3107.9917 3137.0149 3164.5968 3430.2493 3529.2880 3560.2274 4.8236 4.2124 4.3082 4.1344 1.1978 2.0536 1.3327 3.2232 2.9896 6.0762 4.1925 3.3105 3.5664 3.2712 5.1542 1.8270 1.4376 3.5617 2.8510 1.5289 3.8673 3.8948 1.5965 1.4960 2.4380 1.8066 2.9791 1.1129 1.0613 1.1503 2.4784 1.1854 1.5050 1.2829 1.7070 1.3404 1.9168 2.1213 6.1708 8.2272 1.5177 2.3964 1.0806 1.0855 1.0836 1.0893 1.0872 1.1004 1.0458 1.0660 1.0962 0.0067 0.0212 0.0704 0.0725 0.0323 0.0679 0.0482 0.1736 0.2107 0.6412 0.5022 0.4912 0.7191 0.7112 1.2009 0.4889 0.4752 1.3021 1.2886 0.7327 1.9579 2.1377 0.8997 0.8648 1.4828 1.2173 2.0685 0.8814 0.8584 0.9535 2.1330 1.1372 1.5059 1.3134 1.8356 1.4755 2.2420 2.5222 8.9639 12.3259 2.4248 3.8565 5.2413 5.2873 5.5042 6.1996 6.3037 6.4926 7.2500 7.8229 8.1867 4.8285 4.5991 6.0860 2.9194 15.0352 39.8757 155.6900 5.2470 25.2325 1.3328 4.9073 2.3759 40.1740 8.1719 30.1303 107.3583 49.1135 36.1648 7.7213 10.3979 21.3977 78.8436 4.8285 4.9495 10.5163 9.1844 2.3879 43.6527 7.4000 15.3965 86.5330 4.7631 1.9542 2.8718 6.7861 9.6759 27.9621 7.4357 302.5699 22.6520 49.8536 11.2387 63.6305 126.2516 56.3717 13.9840 8.6799 26.7927 2.5039 4.7786 2.7376 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.19 -0.08 0.12 -0.05 0.04 0.26 -0.17 -0.14 -0.22 0.01 0.01 -0.13 0.03 0.03 0.05 0.00 0.03 -0.06 0.00 0.05 0.00 0.00 0.04 -0.07 0.00 0.05 -0.08 -0.03 0.03 0.09 0.11 0.09 -0.26 -0.04 0.09 0.15 -0.01 0.07 0.03 -0.02 0.03 -0.04 -0.01 0.06 -0.12 -0.05 -0.09 -0.22 -0.22 -0.35 -0.43 0.30 -0.14 0.19 -0.04 0.02 0.08 -0.04 0.23 -0.06 -0.02 -0.02 0.21 -0.05 0.10 0.01 0.00 -0.04 -0.02 -0.01 -0.05 0.00 0.04 -0.04 -0.15 -0.02 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