Gaussian 09 GINC-KIMIK2070 CBGUSER 000090407 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:12,13,10,11,5,9,6,8,7,4,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s3s4s6;s1s6;s2s5;s6;s8;s10;s11s12;s5;s5;s4;s9;s9;s10;s11;s12;s13;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20883.inp" -scrdir="/scratch/" chk=000090407.chk nprocshared=4 mem=3GB #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 000090407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 5 6 6 6 8 9 9 10 10 11 11 12 12 13 8 24 9 23 7 5 7 16 9 14 15 7 8 10 11 17 18 12 19 13 20 13 21 22 1.3629 0.9726 1.4217 0.9725 1.2428 1.4453 1.3988 1.0145 1.5178 1.0951 1.0946 1.4563 1.395 1.395 1.395 1.0939 1.0947 1.3949 1.0862 1.3949 1.0868 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 9 5 5 7 4 4 4 9 9 14 7 7 8 3 3 4 1 1 6 2 2 2 5 5 17 6 6 12 8 8 13 10 10 13 11 11 12 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 23 7 16 16 9 14 15 14 15 15 8 10 10 4 6 6 6 11 11 5 17 18 17 18 18 12 19 19 13 20 20 13 21 21 12 22 22 109.0743 107.4241 123.4844 116.3566 120.0589 111.5586 106.4773 109.3285 110.3201 110.3004 108.7467 120.8823 119.1217 119.996 122.6442 120.4227 116.9239 120.8865 119.1182 119.9953 109.3995 108.1137 108.4393 110.5026 111.7899 108.5009 119.9976 122.3685 117.6048 120.0049 120.8018 119.1933 120.0109 120.0279 119.9597 119.9954 120.0069 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 24 24 23 23 23 7 7 7 16 16 16 5 5 16 16 4 4 4 14 14 14 15 15 15 8 8 10 10 7 7 10 10 7 7 8 8 1 1 6 6 6 6 19 19 8 8 20 20 10 10 21 21 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 8 8 9 9 9 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 11 5 17 18 9 14 15 9 14 15 3 6 3 6 2 17 18 2 17 18 2 17 18 3 4 3 4 1 11 1 11 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 -179.9761 -0.0555 59.4666 179.8568 -62.6915 -90.0009 149.5855 32.2685 93.6419 -26.7717 -144.0887 0.0036 -178.8931 176.2321 -2.6645 -61.5116 179.5683 58.6154 56.6211 -62.2989 176.7481 176.7796 57.8596 -63.0934 -28.9785 149.9441 151.0823 -29.9952 -0.0188 -179.9388 179.9199 -0.0001 179.9398 -2.0686 0.0 177.9916 -179.9166 0.0822 0.0048 -179.9964 -0.0046 179.5472 -178.0904 1.4615 -0.0094 -179.8936 179.9918 0.1076 0.0094 179.8935 -179.5428 0.3413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4679 LenP2D= 16126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.66D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00307 0.00586 0.00978 0.01361 0.01751 0.01916 0.02025 0.02132 0.02157 0.02157 0.02158 0.02162 0.02173 0.02179 0.02264 0.04556 0.04846 0.05516 0.05630 0.06121 0.09560 0.11827 0.13017 0.13886 0.15516 0.15896 0.15991 0.16000 0.16187 0.16423 0.16784 0.21788 0.22001 0.22261 0.22377 0.23119 0.24479 0.24659 0.25187 0.25644 0.28340 0.31237 0.34254 0.34339 0.34460 0.34545 0.35206 0.35265 0.35302 0.35392 0.37411 0.40043 0.41515 0.42293 0.43266 0.45283 0.45629 0.46492 0.46664 0.47237 0.48907 0.52118 0.52948 0.53047 0.87623 RFO step: Lambda=-2.74677974D-08. 1 2 3 0.00221052 0.00000251 0.00000000 0.00000170 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.64438 1.87012 2.77940 1.87321 2.39234 2.79026 2.63491 1.92988 2.91222 2.08649 2.09070 2.85626 2.68719 2.67774 2.67612 2.08330 2.09336 2.66989 2.07172 2.66725 2.07468 2.67027 2.06815 2.06975 1.93848 1.88278 2.11218 2.08394 2.06715 1.96015 1.88659 1.89611 1.91100 1.90364 1.90567 2.11884 2.09583 2.06663 2.12753 2.16177 1.99326 2.04666 2.13298 2.10294 1.95406 1.83220 1.94480 1.91490 1.91364 1.90211 2.12036 2.07425 2.08805 2.09602 2.09168 2.09547 2.08279 2.09820 2.10214 2.09755 2.08644 2.09920 3.08056 -0.09846 1.13210 -3.07460 -1.01822 -1.47012 2.70302 0.63715 1.88791 -0.22213 -2.28800 0.05411 -3.12389 2.98129 -0.19671 -1.11791 3.13832 1.04991 0.97803 -1.04893 -3.13734 3.06235 1.03539 -1.05302 -0.95944 2.21937 2.11527 -0.98910 -0.11315 3.06520 3.09424 -0.01060 -3.06497 0.04140 0.01172 3.11810 -3.10209 0.03324 0.00090 3.13622 -0.00301 3.12740 -3.10911 0.02130 0.00807 -3.13576 -3.12724 0.01212 -0.00703 3.13682 -3.13741 0.00644 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00003 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00008 -0.00002 -0.00001 0.00003 0.00010 0.00003 0.00006 -0.00002 0.00003 -0.00019 -0.00002 0.00007 0.00005 -0.00004 -0.00004 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00013 -0.00003 -0.00021 -0.00008 -0.00020 -0.00009 0.00020 -0.00004 0.00017 -0.00003 0.00007 -0.00005 -0.00002 -0.00011 0.00000 0.00010 0.00010 -0.00010 0.00000 -0.00014 0.00005 -0.00004 0.00007 -0.00001 0.00008 0.00000 0.00003 -0.00003 0.00002 0.00003 -0.00005 0.00003 0.00004 -0.00007 -0.00003 0.00008 -0.00005 -0.00044 -0.00053 -0.00122 -0.00118 -0.00107 0.00107 0.00130 0.00128 0.00286 0.00309 0.00307 0.00079 0.00051 -0.00100 -0.00128 0.00033 0.00031 0.00017 0.00006 0.00004 -0.00010 0.00010 0.00007 -0.00006 0.00178 0.00207 0.00170 0.00199 -0.00033 -0.00023 -0.00025 -0.00016 0.00020 0.00026 0.00013 0.00019 0.00022 0.00017 0.00012 0.00008 -0.00006 0.00000 -0.00012 -0.00006 -0.00005 0.00003 -0.00001 0.00008 0.00002 -0.00006 -0.00004 -0.00012 -0.00002 0.00002 -0.00006 0.00001 -0.00002 0.00010 0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00006 0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00008 -0.00006 0.00003 -0.00006 -0.00001 -0.00005 0.00011 -0.00008 0.00000 0.00004 0.00001 -0.00003 0.00002 -0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00008 -0.00003 0.00002 0.00007 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00004 0.00001 0.00017 0.00014 -0.00021 -0.00019 -0.00022 0.00029 0.00044 0.00036 0.00077 0.00092 0.00085 -0.00018 -0.00016 -0.00065 -0.00063 -0.00026 -0.00022 -0.00026 -0.00040 -0.00036 -0.00040 -0.00040 -0.00036 -0.00040 0.00014 0.00012 0.00019 0.00017 0.00008 0.00011 0.00004 0.00007 -0.00012 -0.00015 -0.00007 -0.00010 -0.00008 -0.00003 -0.00011 -0.00006 0.00012 -0.00001 0.00015 0.00002 0.00015 0.00003 0.00010 -0.00003 -0.00016 -0.00003 -0.00003 0.00010 -0.00003 -0.00003 0.00002 -0.00001 -0.00003 0.00012 0.00015 0.00002 0.00002 -0.00001 0.00002 -0.00013 0.00000 0.00006 0.00001 -0.00003 -0.00004 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00021 -0.00010 -0.00018 -0.00014 -0.00022 -0.00014 0.00031 -0.00012 0.00017 0.00000 0.00009 -0.00009 0.00000 -0.00015 0.00005 0.00009 0.00011 -0.00011 -0.00001 -0.00022 0.00003 -0.00002 0.00013 0.00002 0.00006 -0.00002 0.00005 -0.00003 0.00001 0.00005 -0.00006 0.00002 0.00003 -0.00005 0.00000 0.00004 -0.00004 -0.00027 -0.00039 -0.00143 -0.00137 -0.00129 0.00135 0.00173 0.00164 0.00363 0.00401 0.00392 0.00061 0.00035 -0.00165 -0.00191 0.00007 0.00008 -0.00009 -0.00033 -0.00032 -0.00049 -0.00030 -0.00029 -0.00046 0.00191 0.00219 0.00189 0.00216 -0.00024 -0.00012 -0.00022 -0.00010 0.00008 0.00010 0.00006 0.00009 0.00014 0.00014 0.00002 0.00002 0.00005 -0.00001 0.00003 -0.00004 0.00010 0.00006 0.00010 0.00005 -0.00013 -0.00009 -0.00007 -0.00003 2.64435 1.87009 2.77942 1.87320 2.39231 2.79038 2.63506 1.92991 2.91225 2.08647 2.09072 2.85614 2.68719 2.67781 2.67614 2.08327 2.09332 2.66988 2.07168 2.66725 2.07466 2.67026 2.06816 2.06975 1.93850 1.88257 2.11208 2.08375 2.06700 1.95993 1.88644 1.89643 1.91088 1.90382 1.90567 2.11893 2.09574 2.06663 2.12738 2.16182 1.99336 2.04677 2.13287 2.10293 1.95385 1.83223 1.94478 1.91504 1.91366 1.90217 2.12034 2.07430 2.08801 2.09602 2.09173 2.09542 2.08281 2.09823 2.10209 2.09755 2.08648 2.09916 3.08029 -0.09886 1.13067 -3.07597 -1.01951 -1.46877 2.70475 0.63879 1.89154 -0.21812 -2.28408 0.05473 -3.12354 2.97964 -0.19862 -1.11784 3.13840 1.04982 0.97769 -1.04925 -3.13783 3.06205 1.03511 -1.05348 -0.95753 2.22156 2.11716 -0.98694 -0.11339 3.06508 3.09402 -0.01070 -3.06489 0.04151 0.01179 3.11819 -3.10195 0.03338 0.00091 3.13624 -0.00296 3.12739 -3.10909 0.02126 0.00817 -3.13570 -3.12714 0.01217 -0.00716 3.13673 -3.13748 0.00641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.008184 0.002210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.907280e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 5 6 6 6 8 9 9 10 10 11 11 12 12 13 8 24 9 23 7 5 7 16 9 14 15 7 8 10 11 17 18 12 19 13 20 13 21 22 1.3993 0.9896 1.4708 0.9913 1.266 1.4765 1.3943 1.0213 1.5411 1.1041 1.1063 1.5115 1.422 1.417 1.4161 1.1024 1.1078 1.4128 1.0963 1.4114 1.0979 1.413 1.0944 1.0953 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 9 5 5 7 4 4 4 9 9 14 7 7 8 3 3 4 1 1 6 2 2 2 5 5 17 6 6 12 8 8 13 10 10 13 11 11 12 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 23 7 16 16 9 14 15 14 15 15 8 10 10 4 6 6 6 11 11 5 17 18 17 18 18 12 19 19 13 20 20 13 21 21 12 22 22 111.067 107.8752 121.019 119.4008 118.4388 112.3083 108.0934 108.6393 109.4923 109.0708 109.187 121.4008 120.0821 118.4094 121.8985 123.8604 114.2057 117.2648 122.2107 120.4894 111.9597 104.9774 111.4287 109.7158 109.6434 108.9828 121.4876 118.8457 119.6362 120.0929 119.8444 120.0618 119.3353 120.2179 120.4437 120.1808 119.5441 120.275 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 24 24 23 23 23 7 7 7 16 16 16 5 5 16 16 4 4 4 14 14 14 15 15 15 8 8 10 10 7 7 10 10 7 7 8 8 1 1 6 6 6 6 19 19 8 8 20 20 10 10 21 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 8 8 9 9 9 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 11 5 17 18 9 14 15 9 14 15 3 6 3 6 2 17 18 2 17 18 2 17 18 3 4 3 4 1 11 1 11 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 176.503 -5.6415 64.8647 -176.1617 -58.3397 -84.2318 154.8715 36.5062 108.1695 -12.7272 -131.0925 3.1004 -178.9857 170.8154 -11.2707 -64.0514 179.8126 60.1556 56.0369 -60.0991 -179.7561 175.4596 59.3236 -60.3333 -54.9721 127.1607 121.196 -56.6712 -6.4827 175.6228 177.2869 -0.6075 -175.6099 2.3722 0.6718 178.6539 -177.7365 1.9043 0.0513 179.6921 -0.1725 179.1867 -178.139 1.2202 0.4624 -179.6657 -179.1776 0.6942 -0.4025 179.7266 -179.7603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 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AuxInfo=1/0/N:12,13,10,11,5,9,6,8,7,4,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s3s4s6;s1s6;s2s5;s6;s8;s10;s11s12;s5;s5;s4;s9;s9;s10;s11;s12;s13;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.813518 0.000000 3.041561 4.407415 0.000000 3.905593 3.021075 2.326447 0.000000 4.942263 2.496676 2.831316 1.476539 0.000000 2.409021 4.985784 2.453463 2.440678 3.832803 0.000000 2.854525 3.992179 1.265969 1.394335 2.499244 1.511468 0.000000 1.399344 6.351186 3.140335 3.595913 4.904069 1.422000 2.558573 0.000000 6.028350 1.470795 3.384749 2.506511 1.541083 4.600788 3.293456 5.835122 0.000000 3.700010 4.919385 3.537192 3.034869 4.453768 1.417001 2.537616 2.438709 4.941805 0.000000 2.465000 7.405134 4.476569 4.798257 6.189506 2.463945 3.855700 1.416144 7.060280 2.814838 0.000000 4.230004 6.216919 4.766724 4.394869 5.839193 2.468882 3.845438 2.831904 6.339808 1.412847 2.448304 0.000000 3.744071 7.346834 5.140800 5.118640 6.580876 2.845344 4.354617 2.449911 7.272409 2.439056 1.411446 1.413043 0.000000 5.565500 2.721567 3.848331 2.100446 1.104121 4.511378 3.352843 5.534562 2.174755 5.038560 6.760255 6.360295 7.113097 0.000000 4.676753 3.436988 2.558630 2.109119 1.106348 4.097040 2.647413 4.940484 2.170967 4.992669 6.317389 6.359462 6.920205 1.801670 0.000000 4.154333 3.319334 3.219912 1.021250 2.168788 2.555520 2.084074 3.667418 3.191198 2.863881 4.686269 4.089550 4.857720 2.336129 2.924468 0.000000 6.853935 2.053460 4.171323 3.449130 2.176373 5.627604 4.248212 6.799683 1.102437 6.036026 8.071407 7.437098 8.345388 2.507651 2.497272 4.108526 0.000000 5.779590 2.140296 2.872000 2.767033 2.179411 4.372517 3.074375 5.575455 1.107759 4.742546 6.788731 6.121204 7.016931 3.090409 2.505461 3.612233 1.799165 0.000000 4.575693 4.071390 3.714928 2.856688 4.119614 2.169958 2.726174 3.430053 4.335820 1.096305 3.910892 2.174825 3.432156 4.675803 4.837535 2.686776 5.434408 4.186283 0.000000 2.718516 8.429603 5.222784 5.716264 7.055045 3.456283 4.737041 2.181332 8.002619 3.912674 1.097872 3.443027 2.179446 7.606593 7.072055 5.619526 8.978788 7.719410 5.008759 0.000000 5.324274 6.497886 5.651132 5.103684 6.498285 3.456900 4.715307 3.926290 6.840269 2.179522 3.442163 1.094420 2.182110 6.964894 7.133372 4.719316 7.938983 6.644240 2.505863 4.349958 0.000000 4.631813 8.340524 6.211070 6.191345 7.659377 3.940573 5.449539 3.439208 8.333630 3.435630 2.171714 2.181011 1.095266 8.160660 8.011450 5.875536 9.413615 8.072533 4.342298 2.501503 2.519765 0.000000 6.361083 0.991258 4.161448 2.702968 2.704849 4.322461 3.564937 5.729025 2.010184 4.063191 6.673220 5.308166 6.496138 3.044977 3.708278 2.873225 2.876212 2.384011 3.146313 7.729227 5.533107 7.458634 0.000000 0.989624 7.801132 3.949311 4.883994 5.910444 3.251462 3.836610 1.983203 7.010778 4.418796 2.527038 4.699193 3.928661 6.501736 5.596640 5.077833 7.819954 6.739938 5.377866 2.355093 5.779631 4.643798 7.333297 0.000000 1.5410621 0.4326465 0.3583231 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4663 LenP2D= 16006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.28D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.890155265005 -628.791415761876 0.098739503129 -629.041436967853 -0.250021205978 -629.116378362280 -0.074941394427 -629.169457123148 -0.053078760868 -629.172784057833 -0.003326934685 -629.173137246511 -0.000353188678 -629.173242574455 -0.000105327944 -629.173246546968 -0.000003972513 -629.173178510712 0.000068036256 -629.173178372677 0.000000138035 -629.173178675772 -0.000000303095 -629.173178696423 -0.000000020651 -629.173178723124 -0.000000026700 -629.173178724236 -0.000000001113 -629.173178724242 -0.000000000006 -629.173178724261 -0.000000000019 -629.173178724 17 6.271448647356e+02 -3.028715482051e+03 9.937181604036e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52815859e+00 -7.27667966e-01 7.11149241e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.016454484 0.018341578 0.002030491 0.021875477 -0.027534520 0.001075897 0.020040405 0.031272687 -0.013788406 -0.012833127 -0.007449421 -0.002014777 0.002105632 0.013693146 0.002928294 0.012904900 -0.011609371 0.006193430 0.011396132 -0.005845604 0.009161667 -0.011546627 -0.000710258 -0.003078824 0.002587949 0.014466956 -0.002991390 -0.010430278 -0.012449365 -0.000076068 -0.012039156 -0.008648455 -0.000190180 0.001013861 -0.016151032 -0.000243179 -0.009967621 -0.001215710 0.000268736 0.006937540 -0.001170990 0.004269713 -0.000721473 0.007319681 0.000367485 -0.005941472 -0.001562874 0.004548388 0.006000758 -0.000493210 0.000897249 -0.004390593 0.010945778 -0.005250598 0.006868045 -0.000557554 -0.000716975 -0.005567642 0.005686478 -0.000054597 -0.000705746 -0.006013091 -0.000275233 -0.005800022 -0.002281894 -0.000115201 -0.014261793 -0.008199914 -0.003188785 -0.013979631 0.010166960 0.000242863 0.031272687 0.009715823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.189835574145 -629.189847880982 -0.000012306838 -629.189847420574 0.000000460409 -629.189847976331 -0.000000555757 -629.189848001164 -0.000000024834 -629.189848006172 -0.000000005007 -629.189848006360 -0.000000000189 -629.189848006384 -0.000000000024 -629.189848006382 0.000000000002 -629.189848006 9 6.262120800516e+02 -2.999378400622e+03 9.797044363474e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802163 -18.756860 -18.733453 -14.031712 -10.004801 -9.985412 -9.940861 -9.936216 -9.928992 -9.925499 -9.924864 -9.923455 -9.916258 -0.983421 -0.946829 -0.923431 -0.844277 -0.790584 -0.710856 -0.686473 -0.674882 -0.596640 -0.581933 -0.558417 -0.530122 -0.509205 -0.485016 -0.449523 -0.441004 -0.434916 -0.420270 -0.403240 -0.394153 -0.373449 -0.364769 -0.357538 -0.344758 -0.339519 -0.336171 -0.324421 -0.311347 -0.302169 -0.275335 -0.243787 -0.232220 -0.211543 -0.210800 -0.200588 -0.064621 -0.044422 -0.013917 0.024522 0.030433 0.065345 0.080972 0.084933 0.104547 0.116073 0.120716 0.127838 0.133574 0.142587 0.157771 0.163334 0.170615 0.175112 0.199632 0.205533 0.221043 0.234909 0.247226 0.258321 0.259651 0.264210 0.277045 0.291227 0.295226 0.320025 0.322314 0.333250 0.340838 0.343409 0.351956 0.366519 0.376355 0.379440 0.384158 0.392730 0.401076 0.408426 0.414878 0.430880 0.447138 0.466974 0.468951 0.492873 0.506018 0.538997 0.547426 0.585556 0.601781 0.611763 0.642439 0.649915 0.656068 0.671585 0.693811 0.720498 0.727502 0.757575 0.787647 0.799723 0.832673 0.844117 0.851748 0.868961 0.880763 0.906746 0.926661 0.936726 0.965769 0.987844 1.008145 1.012525 1.077235 1.089816 1.107233 1.128521 1.137169 1.148556 1.174377 1.186057 1.251563 1.263040 1.414430 1.445187 1.624439 1.708416 1.730210 22.266547 22.471677 22.505820 22.558312 22.572250 22.600150 22.645996 22.665377 22.763097 31.466672 41.474483 41.510119 41.566827 29.116561 29.119283 29.117353 22.046196 15.956921 15.956162 15.959938 15.958317 15.952976 15.955057 15.956198 15.954786 15.955945 2.569456 2.453435 2.539696 2.140522 1.560453 1.610180 1.738271 1.656620 1.665375 1.542232 1.653328 1.606447 1.387781 1.510457 1.412124 1.466237 1.441805 1.342516 1.300363 1.360841 1.373177 1.708813 1.514270 1.436570 1.591547 1.898393 1.549034 1.963168 1.541939 2.032046 1.235259 2.124332 1.799772 2.084508 2.289378 1.623876 1.606879 2.007712 1.496644 1.410659 1.306444 1.565062 1.802968 1.755207 1.221793 1.138994 1.276953 1.297245 1.647557 1.644608 1.862352 1.593675 1.370713 1.350068 1.682195 1.217338 1.418785 1.416745 1.255288 1.378159 1.455811 1.489057 1.521258 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H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13231 0.85942 0.95064 0.89760 1.14084 1.00900 1.30393 0.34555 0.25382 0.51396 1.13238 0.85948 0.94819 0.90677 1.10271 0.98601 1.34197 0.35043 0.27026 0.54545 1.13253 0.85916 0.97481 0.86466 1.28409 1.02637 1.06183 0.42720 0.28900 0.31838 1.15921 0.83115 0.82668 0.70814 0.96780 1.08714 1.04382 0.13622 0.36353 0.26642 1.17432 0.81428 0.73711 0.60741 0.77004 0.93841 0.93002 0.04390 0.18437 0.16155 1.17429 0.81390 0.74904 0.45557 0.89204 0.91184 0.81910 -0.08932 -0.13348 0.23884 1.17452 0.81400 0.78777 0.27029 0.88448 0.80299 0.80087 0.09650 0.11500 0.09479 1.17446 0.81386 0.77333 0.35985 0.95826 0.76438 0.80223 -0.00280 0.02101 0.18384 1.17443 0.81429 0.74769 0.59103 0.94939 0.70421 0.92666 0.19344 0.05217 0.15676 1.17441 0.81402 0.75386 0.54177 0.93731 0.90802 0.75984 0.16614 0.04925 0.24600 1.17433 0.81415 0.74588 0.53096 0.90474 0.92047 0.80889 0.10138 0.11005 0.27639 1.17438 0.81419 0.75192 0.51851 0.90230 0.93488 0.77805 -0.02512 0.15573 0.24588 1.17443 0.81416 0.75862 0.51722 0.94022 0.90768 0.74962 0.10554 -0.00047 0.22922 0.51267 0.26269 0.50633 0.25326 0.49391 0.18678 0.51591 0.26293 0.51253 0.25592 0.51560 0.24385 0.51265 0.26524 0.51507 0.25134 0.51520 0.25294 0.48982 0.17754 0.48383 0.15739 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.407060 -0.443657 -0.238036 -0.390123 -0.361416 0.168193 0.158788 0.151593 -0.310060 -0.350625 -0.387224 -0.250728 -0.196252 0.224631 0.240411 0.319318 0.221156 0.231553 0.240554 0.222107 0.233585 0.231867 0.332646 0.358779 0.00000 -1.51324990e+00 -4.48102335e-01 1.02807156e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8463 -1.1390 2.6131 4.7874 -70.3381 -74.1971 -79.4561 1.5755 1.8112 4.3925 4.3257 0.4667 -4.7923 1.5755 1.8112 4.3925 -123.7890 4.3268 10.5244 -43.4144 68.6409 9.1963 5.5153 1.8606 5.4031 -1.0815 -2986.3489 -692.8089 -186.6284 172.5735 -15.1624 -48.1767 7.3516 3.8527 -19.8272 -593.7806 -545.0105 -174.7159 12.2073 -0.4556 -18.4002 0 -629.189848 4.524E-9 1.84E-5 3.2160154,0.3469633,-3.5629787,1.1713207,1.3466135,3.2657279 C01 [X(C9H11N1O3)] -1.5132499 -0.4481023 1.0280716 @ -0.000029813 -0.000004092 -0.000003954 -0.000021325 -0.000000027 -0.000000279 -0.000000597 -0.000027749 0.000036403 0.000022717 -0.000060669 -0.000030629 0.000013445 0.000040294 -0.000000707 -0.000035911 0.000009440 -0.000003644 -0.000035826 0.000035339 -0.000027844 0.000028753 0.000002218 0.000001355 0.000016376 -0.000000074 0.000009245 0.000053477 0.000000791 -0.000008033 0.000005730 0.000034474 0.000002527 -0.000018017 0.000006420 0.000000000 0.000004049 -0.000020202 -0.000007492 0.000001292 -0.000017044 -0.000002828 0.000001724 -0.000000372 0.000024364 -0.000008691 0.000017477 0.000019439 -0.000006476 0.000003168 -0.000009735 0.000002329 -0.000000066 0.000003062 -0.000015313 -0.000000814 0.000000779 -0.000004125 -0.000016193 0.000000833 -0.000004017 -0.000001221 -0.000008040 0.000003609 -0.000003684 -0.000006437 0.000012561 0.000009982 0.000002672 0.000014050 -0.000007394 0.000008943 170.10119999999995 AuxInfo=1/0/N:12,13,10,11,5,9,6,8,7,4,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s3s4s6;s1s6;s2s5;s6;s8;s10;s11s12;s5;s5;s4;s9;s9;s10;s11;s12;s13;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000090407 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:12,13,10,11,5,9,6,8,7,4,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s3s4s6;s1s6;s2s5;s6;s8;s10;s11s12;s5;s5;s4;s9;s9;s10;s11;s12;s13;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13842.inp" -scrdir="/scratch/" chk=000090407-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 000090407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000070 0.000022 0.024789 0.008159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.879256e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 764.2720520941 152 356 152 48 48 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:12,13,10,11,5,9,6,8,7,4,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s3s4s6;s1s6;s2s5;s6;s8;s10;s11s12;s5;s5;s4;s9;s9;s10;s11;s12;s13;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.813519 0.000000 3.041561 4.407416 0.000000 3.905593 3.021076 2.326446 0.000000 4.942264 2.496676 2.831316 1.476540 0.000000 2.409021 4.985784 2.453462 2.440677 3.832803 0.000000 2.854525 3.992180 1.265969 1.394335 2.499245 1.511468 0.000000 1.399344 6.351187 3.140335 3.595912 4.904070 1.422001 2.558573 0.000000 6.028350 1.470795 3.384749 2.506511 1.541083 4.600788 3.293456 5.835123 0.000000 3.700010 4.919385 3.537191 3.034869 4.453767 1.417000 2.537615 2.438709 4.941805 0.000000 2.465000 7.405134 4.476568 4.798256 6.189505 2.463945 3.855699 1.416143 7.060280 2.814838 0.000000 4.230004 6.216919 4.766723 4.394868 5.839193 2.468882 3.845438 2.831904 6.339807 1.412847 2.448304 0.000000 3.744071 7.346835 5.140800 5.118640 6.580876 2.845344 4.354617 2.449910 7.272409 2.439056 1.411446 1.413043 0.000000 5.565500 2.721567 3.848330 2.100446 1.104121 4.511377 3.352842 5.534562 2.174756 5.038560 6.760255 6.360295 7.113096 0.000000 4.676753 3.436989 2.558630 2.109119 1.106349 4.097040 2.647412 4.940484 2.170967 4.992668 6.317389 6.359461 6.920204 1.801670 0.000000 4.154333 3.319335 3.219912 1.021251 2.168788 2.555520 2.084074 3.667418 3.191198 2.863881 4.686268 4.089550 4.857720 2.336128 2.924468 0.000000 6.853936 2.053460 4.171324 3.449130 2.176373 5.627604 4.248212 6.799684 1.102437 6.036026 8.071407 7.437098 8.345388 2.507651 2.497273 4.108526 0.000000 5.779590 2.140296 2.872000 2.767032 2.179411 4.372516 3.074375 5.575455 1.107759 4.742545 6.788730 6.121203 7.016930 3.090409 2.505461 3.612233 1.799166 0.000000 4.575694 4.071390 3.714928 2.856688 4.119614 2.169958 2.726175 3.430054 4.335820 1.096305 3.910892 2.174825 3.432156 4.675803 4.837535 2.686776 5.434408 4.186283 0.000000 2.718517 8.429604 5.222784 5.716264 7.055046 3.456283 4.737041 2.181332 8.002620 3.912674 1.097873 3.443027 2.179446 7.606593 7.072055 5.619527 8.978788 7.719410 5.008760 0.000000 5.324275 6.497886 5.651132 5.103684 6.498285 3.456900 4.715308 3.926291 6.840270 2.179523 3.442164 1.094421 2.182111 6.964895 7.133372 4.719317 7.938983 6.644240 2.505863 4.349959 0.000000 4.631813 8.340524 6.211069 6.191344 7.659378 3.940573 5.449539 3.439208 8.333630 3.435631 2.171714 2.181011 1.095267 8.160660 8.011450 5.875536 9.413616 8.072532 4.342298 2.501503 2.519765 0.000000 6.361084 0.991258 4.161448 2.702968 2.704849 4.322461 3.564938 5.729025 2.010184 4.063190 6.673220 5.308166 6.496138 3.044978 3.708278 2.873225 2.876212 2.384011 3.146313 7.729228 5.533107 7.458634 0.000000 0.989623 7.801132 3.949310 4.883993 5.910444 3.251462 3.836609 1.983202 7.010778 4.418796 2.527037 4.699193 3.928661 6.501735 5.596639 5.077833 7.819954 6.739937 5.377866 2.355093 5.779631 4.643798 7.333296 0.000000 C9H11NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:12,13,10,11,5,9,6,8,7,4,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s3s4s6;s1s6;s2s5;s6;s8;s10;s11s12;s5;s5;s4;s9;s9;s10;s11;s12;s13;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5410622 0.4326465 0.3583231 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= 5050 NPrTT= 25957 LenC2= 4663 LenP2D= 16006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.28D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.921052424831 -628.783819335690 0.137233089141 -629.061715144025 -0.277895808336 -629.130721345042 -0.069006201016 -629.184924854874 -0.054203509833 -629.189296464088 -0.004371609214 -629.189648070383 -0.000351606295 -629.189758184266 -0.000110113883 -629.189764811981 -0.000006627715 -629.189836305408 -0.000071493427 -629.189835803642 0.000000501766 -629.189836532691 -0.000000729048 -629.189836561331 -0.000000028641 -629.189836600970 -0.000000039639 -629.189836602682 -0.000000001712 -629.189836602699 -0.000000000017 -629.189836602714 -0.000000000015 -629.189836603 17 6.262121620657e+02 -2.999378614633e+03 9.797045638703e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 2.52D+02 7.57D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 7.04D+01 1.35D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 3.37D-01 7.00D-02. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 1.50D-04 1.30D-03. 51 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 3.22D-08 1.61D-05. 5 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 3.73D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 8.10D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 346 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.204 -6.479 121.986 -0.157 -1.672 65.816 244.417 -10.317 257.140 0.856 -16.959 116.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT893.700S 2017-06-16T20:27:53.000+02:00 -18.80216 -18.75686 -18.73345 -14.03171 -10.00480 -9.98541 -9.94086 -9.93622 -9.92899 -9.92549 -9.92486 -9.92345 -9.91625 -0.98342 -0.94683 -0.92343 -0.84428 -0.79058 -0.71085 -0.68647 -0.67488 -0.59664 -0.58193 -0.55842 -0.53012 -0.50920 -0.48502 -0.44952 -0.44100 -0.43491 -0.42027 -0.40324 -0.39415 -0.37345 -0.36477 -0.35754 -0.34476 -0.33952 -0.33617 -0.32442 -0.31135 -0.30217 -0.27533 -0.24379 -0.23222 -0.21154 -0.21080 -0.20059 -0.06462 -0.04442 -0.01392 0.02452 0.03043 0.06535 0.08098 0.08493 0.10455 0.11607 0.12072 0.12784 0.13358 0.14259 0.15777 0.16333 0.17062 0.17511 0.19964 0.20554 0.22105 0.23493 0.24725 0.25833 0.25966 0.26423 0.27707 0.29126 0.29524 0.32003 0.32231 0.33325 0.34084 0.34342 0.35196 0.36653 0.37638 0.37944 0.38418 0.39277 0.40107 0.40844 0.41487 0.43087 0.44714 0.46699 0.46896 0.49288 0.50602 0.53900 0.54743 0.58556 0.60178 0.61177 0.64246 0.64993 0.65606 0.67158 0.69381 0.72050 0.72750 0.75758 0.78765 0.79974 0.83267 0.84412 0.85175 0.86896 0.88077 0.90675 0.92666 0.93673 0.96576 0.98785 1.00815 1.01253 1.07725 1.08983 1.10723 1.12855 1.13717 1.14856 1.17437 1.18606 1.25156 1.26305 1.41443 1.44518 1.62444 1.70843 1.73021 22.26655 22.47168 22.50582 22.55832 22.57225 22.60015 22.64600 22.66538 22.76310 31.46667 41.47448 41.51012 41.56683 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.407079 -0.443659 -0.238060 -0.390160 -0.361378 0.168239 0.158860 0.151649 -0.310088 -0.350668 -0.387287 -0.250752 -0.196243 0.224636 0.240388 0.319318 0.221157 0.231563 0.240561 0.222129 0.233595 0.231856 0.332649 0.358776 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.048303 -0.111011 -0.238060 -0.070842 0.103646 0.168239 0.158860 0.151649 0.142632 -0.110107 -0.165158 -0.017157 0.035613 0.00000 -1.50813184e+00 4.06767747e-01 -1.05246723e+00 1.50203958e+02 -6.47906693e+00 1.21986045e+02 -1.57139415e-01 -1.67160710e+00 6.58156473e+01 -8.0207 -0.0007 0.0005 0.0007 5.4203 8.6749 26.5455 48.2542 64.2956 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1732 48.2332 64.2751 84.0619 133.8226 166.1189 204.7181 245.5569 281.9320 318.0733 344.5663 353.1780 374.4384 427.7243 478.1436 522.4843 531.5257 563.8014 573.7009 646.6970 704.5450 751.5638 756.1510 772.7719 814.9838 844.5986 859.0046 879.5497 935.8323 974.5129 996.3136 1025.6306 1040.7773 1076.6626 1088.4271 1149.9013 1154.6456 1172.4650 1174.6061 1250.9557 1251.6829 1273.0103 1288.8827 1328.6926 1355.1846 1372.9353 1388.7238 1422.4370 1429.0901 1464.3118 1470.0218 1491.6410 1590.8090 1608.4790 1614.5983 2996.6132 3007.6300 3079.0029 3091.7620 3115.3844 3128.0775 3146.2284 3169.4079 3552.3216 3554.9521 3577.3921 5.2518 5.6682 6.3409 3.6540 3.0495 4.7224 4.6096 4.9057 4.6096 1.3570 1.1446 2.3898 3.4026 3.8788 3.1521 2.9368 4.0786 3.4010 1.3166 5.6729 4.7252 3.1536 1.5210 4.0661 4.1231 1.5589 2.7284 2.5990 1.3825 1.3243 2.4596 3.7544 2.1937 2.0112 2.1825 2.3276 1.3492 1.1164 1.1948 1.7459 2.4055 1.6198 1.4366 1.1636 1.3267 1.2134 7.6025 1.2265 2.1683 1.7094 1.0845 2.6736 6.5793 6.7960 7.3549 1.0646 1.0602 1.1015 1.1027 1.0886 1.0884 1.0925 1.1003 1.0662 1.0779 1.0661 0.0021 0.0078 0.0154 0.0152 0.0322 0.0768 0.1138 0.1743 0.2159 0.0809 0.0801 0.1756 0.2811 0.4181 0.4246 0.4724 0.6789 0.6370 0.2553 1.3978 1.3819 1.0495 0.5124 1.4306 1.6135 0.6552 1.1862 1.1846 0.7134 0.7410 1.4385 2.3269 1.4001 1.3736 1.5233 1.8134 1.0598 0.9042 0.9712 1.6097 2.2205 1.5466 1.4061 1.2104 1.4356 1.3475 8.6385 1.4621 2.6091 2.1595 1.3808 3.5049 9.8099 10.3593 11.2968 5.6325 5.6503 6.1526 6.2103 6.2253 6.2745 6.3716 6.5122 7.9274 8.0260 8.0388 0.3715 3.8724 6.7373 1.7097 9.3607 0.1251 2.5127 21.2324 3.9029 93.6689 132.0002 68.5486 43.6536 12.1104 7.4584 8.5018 3.2745 6.9216 45.1801 10.0279 17.4661 17.6725 79.8443 11.1177 17.4110 2.1141 16.6568 24.5207 1.5113 0.2217 58.0765 44.5219 15.7431 51.2830 34.9341 10.3510 81.8970 12.3764 21.0589 27.7869 37.2467 66.7844 54.1348 20.9102 6.3222 21.7894 12.5893 32.2762 46.7020 207.2052 8.0787 38.1579 38.1151 23.4316 157.9995 32.1707 28.8594 14.0948 42.2474 13.5812 4.9634 18.5776 19.1624 0.4449 21.5554 36.9178 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.03 0.21 -0.07 0.00 0.28 0.04 -0.07 -0.18 0.01 0.06 -0.09 0.02 0.09 -0.11 0.01 -0.01 -0.07 0.02 -0.01 -0.12 -0.01 -0.01 0.10 -0.04 -0.05 0.04 0.04 0.00 -0.19 -0.01 0.01 0.15 0.04 0.01 -0.15 0.02 0.02 0.02 0.06 0.26 -0.07 0.05 0.05 -0.28 0.00 0.09 -0.07 -0.03 -0.02 0.02 -0.09 -0.22 0.00 0.05 0.00 -0.31 -0.02 0.01 0.28 0.07 0.02 -0.24 0.03 0.03 0.06 -0.08 -0.04 0.30 -0.07 -0.01 0.31 -0.15 -0.02 0.00 -0.14 0.20 -0.13 -0.06 -0.24 -0.09 0.03 -0.08 0.05 0.06 0.01 0.14 0.02 -0.09 -0.02 -0.01 -0.16 -0.03 -0.04 -0.01 0.00 0.00 0.22 0.05 0.12 -0.08 -0.01 0.00 0.09 0.02 0.16 0.02 0.01 0.10 0.10 0.02 0.07 -0.11 0.12 0.12 0.04 0.29 0.07 -0.03 0.08 0.04 0.31 0.11 0.01 0.31 0.07 0.16 -0.14 -0.01 -0.05 0.15 0.03 0.24 0.02 0.01 0.13 0.17 0.03 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