Gaussian 09 GINC-KIMIK2035 CBGUSER 000145844 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:8,11,12,7,9,10,4,3,5,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s2s6;s7;s9s11;s7;s8;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32490.inp" -scrdir="/scratch/" chk=000145844.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 000145844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 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 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 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 8 9 9 10 11 11 12 6 21 5 10 4 5 7 6 8 9 10 11 13 14 15 16 12 17 18 12 19 20 1.3568 0.9709 1.3466 1.3526 1.4014 1.4106 1.4052 1.3874 1.4986 1.392 1.3802 1.3919 1.0857 1.0948 1.0943 1.0945 1.3972 1.0886 1.0856 1.3893 1.0858 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 4 4 5 3 3 6 2 2 3 1 1 4 3 3 11 4 4 4 14 14 15 5 5 12 2 2 6 7 7 12 9 9 11 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 10 5 7 7 6 8 8 3 9 9 4 10 10 11 13 13 14 15 16 15 16 16 12 17 17 6 18 18 12 19 19 11 20 20 109.7554 118.2223 118.0869 121.5823 120.3308 120.2014 121.5144 118.2843 121.8421 120.0914 118.0665 122.1342 120.3313 117.5345 120.3947 122.5504 117.0473 111.6072 113.3795 110.2108 103.5952 109.2704 108.52 121.6158 119.8046 118.5796 124.1128 114.7509 121.1363 119.5814 120.2199 120.1983 120.0109 119.9141 120.0749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 10 10 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 3 6 6 6 2 2 3 3 1 1 4 4 3 3 13 13 5 5 17 17 7 7 19 19 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 6 6 5 5 10 10 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 10 3 9 6 18 6 8 6 8 2 9 2 9 11 13 11 13 1 10 1 10 14 15 16 14 15 16 12 17 12 17 2 18 2 18 12 19 12 19 11 20 11 20 9 20 9 20 -32.3686 147.6418 0.0146 179.9949 -0.0046 179.9962 0.0139 179.9908 -179.9954 -0.0185 -0.0193 -180.0 179.9898 0.0092 -179.9952 1.0379 -0.0047 -178.9716 -179.9946 -0.0046 0.0278 -179.9822 40.661 157.1912 -80.9448 -139.3617 -22.8315 99.0325 -179.9903 -0.0097 -0.0093 179.9713 179.9898 -0.011 -0.0003 179.9988 0.0 -179.768 179.0223 -0.7457 0.0048 179.944 -179.976 -0.0369 0.0 -179.939 179.768 -0.171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3915 LenP2D= 14162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.02D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00603 0.01600 0.02037 0.02056 0.02096 0.02120 0.02153 0.02156 0.02176 0.02182 0.02196 0.02214 0.02339 0.02381 0.02517 0.06835 0.07184 0.13666 0.15779 0.15994 0.15999 0.16014 0.16046 0.16064 0.16395 0.16568 0.21347 0.22032 0.22646 0.23302 0.24590 0.25015 0.25321 0.32817 0.33215 0.34134 0.34278 0.34405 0.34997 0.35278 0.35310 0.35346 0.35418 0.38230 0.42066 0.43629 0.44290 0.45257 0.45694 0.46870 0.47718 0.49208 0.52173 0.53128 0.54046 0.58002 RFO step: Lambda=-2.45625915D-09. 1 2 0.00076196 0.00000081 0.00000078 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.65192 1.86985 2.63426 2.52945 2.73167 2.73915 2.71015 2.65423 2.86630 2.70042 2.71488 2.64318 2.06978 2.08942 2.08989 2.08954 2.64120 2.06820 2.07084 2.70134 2.07087 2.06979 1.94529 2.04919 2.07600 2.14425 2.06293 2.03848 2.10234 2.14237 2.13688 2.05436 2.09194 2.18290 1.99562 2.10467 2.10890 2.09027 2.08402 1.93957 1.98184 1.93966 1.86049 1.87563 1.86097 2.10467 2.04754 2.13098 2.16115 2.05893 2.06311 2.10569 2.09097 2.08653 2.09224 2.09979 2.09116 0.00003 -3.14159 -0.00019 3.14141 -0.00006 -3.14159 0.00011 3.14132 -3.14125 -0.00004 0.00016 -3.14144 3.14154 -0.00006 3.14141 0.00005 0.00005 -3.14131 3.14121 -0.00035 0.00001 -3.14155 1.03861 3.13592 -1.04928 -2.10339 -0.00608 2.09191 -3.14156 0.00009 0.00004 -3.14149 -3.14122 0.00031 0.00035 -3.14131 0.00000 -3.14157 3.14135 -0.00021 0.00000 -3.14156 3.14153 -0.00002 -0.00002 3.14154 3.14154 -0.00009 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00009 0.00008 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00007 -0.00008 0.00008 0.00000 -0.00011 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00027 0.00027 0.00008 0.00010 -0.00005 -0.00004 -0.00017 -0.00009 -0.00020 -0.00011 0.00003 0.00001 0.00005 0.00004 -0.00001 -0.00006 -0.00004 -0.00008 0.00021 0.00021 0.00012 0.00012 0.00208 0.00226 0.00211 0.00217 0.00235 0.00219 -0.00003 -0.00002 -0.00002 -0.00001 -0.00010 -0.00011 -0.00010 -0.00011 0.00001 -0.00001 0.00006 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00009 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00003 0.00012 0.00015 0.00013 0.00013 0.00016 0.00014 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00007 0.00007 -0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00005 -0.00006 0.00012 -0.00002 -0.00013 0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00041 0.00037 0.00009 0.00008 -0.00002 -0.00002 -0.00018 -0.00009 -0.00021 -0.00012 0.00001 0.00002 0.00005 0.00005 0.00001 -0.00007 -0.00003 -0.00010 0.00020 0.00025 0.00011 0.00015 0.00220 0.00241 0.00224 0.00229 0.00251 0.00233 -0.00003 -0.00002 -0.00003 -0.00002 -0.00012 -0.00011 -0.00016 -0.00015 -0.00001 -0.00002 0.00007 0.00005 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00002 2.65188 1.86984 2.63429 2.52945 2.73167 2.73914 2.71014 2.65424 2.86630 2.70040 2.71489 2.64319 2.06978 2.08945 2.08988 2.08953 2.64122 2.06819 2.07084 2.70133 2.07087 2.06979 1.94528 2.04918 2.07602 2.14423 2.06293 2.03848 2.10227 2.14244 2.13687 2.05437 2.09195 2.18294 1.99560 2.10465 2.10890 2.09026 2.08403 1.93961 1.98189 1.93959 1.86060 1.87561 1.86084 2.10466 2.04756 2.13096 2.16117 2.05891 2.06310 2.10568 2.09096 2.08654 2.09224 2.09978 2.09117 0.00044 -3.14122 -0.00010 3.14150 -0.00008 3.14157 -0.00007 3.14123 -3.14146 -0.00016 0.00018 -3.14142 3.14158 -0.00002 3.14141 -0.00002 0.00002 -3.14142 3.14142 -0.00010 0.00013 -3.14140 1.04081 3.13833 -1.04704 -2.10109 -0.00358 2.09424 -3.14159 0.00007 0.00001 -3.14151 -3.14134 0.00019 0.00019 -3.14146 -0.00001 -3.14159 3.14142 -0.00015 0.00000 -3.14154 3.14152 -0.00002 0.00000 3.14155 3.14158 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.004842 0.000762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.464657e-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 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 8 9 9 10 11 11 12 6 21 5 10 4 5 7 6 8 9 10 11 13 14 15 16 12 17 18 12 19 20 1.4033 0.9895 1.394 1.3385 1.4455 1.4495 1.4341 1.4046 1.5168 1.429 1.4367 1.3987 1.0953 1.1057 1.1059 1.1057 1.3977 1.0944 1.0958 1.4295 1.0959 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 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 6 5 4 4 5 3 3 6 2 2 3 1 1 4 3 3 11 4 4 4 14 14 15 5 5 12 2 2 6 7 7 12 9 9 11 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 10 5 7 7 6 8 8 3 9 9 4 10 10 11 13 13 14 15 16 15 16 16 12 17 17 6 18 18 12 19 19 11 20 20 111.4566 117.4097 118.9463 122.8564 118.1973 116.7962 120.4552 122.7486 122.4345 117.706 119.8596 125.0708 114.3407 120.5885 120.831 119.7634 119.4056 111.1295 113.5512 111.1341 106.598 107.4657 106.6256 120.5886 117.3153 122.0961 123.8248 117.9678 118.2074 120.6472 119.8035 119.5493 119.8764 120.3093 119.8144 -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 21 21 10 10 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 3 6 6 6 2 2 3 3 1 1 4 4 3 3 13 13 5 5 17 17 7 7 19 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 6 6 5 5 10 10 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 10 3 9 6 18 6 8 6 8 2 9 2 9 11 13 11 13 1 10 1 10 14 15 16 14 15 16 12 17 12 17 2 18 2 18 12 19 12 19 11 20 11 20 9 20 9 0.0019 -179.9997 -0.0108 179.9896 -0.0037 180.0 0.0064 179.9844 -179.9803 -0.0023 0.0094 -179.991 179.9967 -0.0037 179.9894 0.0028 0.0026 -179.984 179.9783 -0.02 0.0008 -179.9975 59.5082 179.6749 -60.1191 -120.5152 -0.3484 119.8575 -179.9979 0.0053 0.0024 -179.9944 -179.9786 0.0177 0.0199 -179.9839 -0.0003 -179.9985 179.9864 -0.0118 0.0 -179.9979 179.9966 -0.0012 -0.0011 179.9968 179.9971 -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 0 150.11309999999997 AuxInfo=1/0/N:8,11,12,7,9,10,4,3,5,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s2s6;s7;s9s11;s7;s8;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.636403 0.000000 3.672755 2.409838 0.000000 2.401724 2.782365 1.401423 0.000000 4.119479 1.346583 1.410593 2.411471 0.000000 1.356790 2.414262 2.417647 1.387398 2.763835 0.000000 4.850803 3.683384 1.405247 2.449794 2.442646 3.712231 0.000000 2.824331 4.280579 2.530844 1.498558 3.804803 2.478083 2.921805 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S 1.13221 0.85953 0.94503 0.87944 1.07709 1.16344 1.25265 0.29726 0.33109 0.46457 1.15972 0.83029 0.88719 0.74956 0.94783 1.15965 0.83007 -0.10019 0.26328 0.27783 1.17424 0.81370 0.75717 0.39930 0.93300 0.93819 0.79194 -0.10493 -0.19436 0.20094 1.17427 0.81388 0.75107 0.35652 0.93579 0.90392 0.79038 -0.08734 -0.04920 0.23440 1.17424 0.81378 0.76834 0.30506 0.93624 0.90698 0.80388 -0.03876 0.14687 0.21317 1.17428 0.81389 0.76837 0.28556 0.79481 0.97709 0.83333 0.02538 -0.03982 0.20308 1.17431 0.81398 0.75007 0.54722 0.92816 0.94165 0.77214 0.03650 0.16270 0.25398 1.17412 0.81430 0.71975 0.73095 0.93434 0.89485 0.93462 0.24260 0.16243 0.23340 1.17437 0.81398 0.75707 0.52534 0.92703 0.95530 0.74551 0.04108 0.14703 0.22410 1.17432 0.81404 0.76412 0.50325 0.90272 0.95071 0.77082 0.17772 0.19574 0.22279 1.17437 0.81406 0.75511 0.52562 0.94030 0.93813 0.75088 0.08419 0.05202 0.24024 1.17437 0.81412 0.75537 0.52086 0.94816 0.92311 0.75819 0.13405 -0.04348 0.24556 0.52167 0.24484 0.51154 0.23474 0.51471 0.26473 0.51030 0.23827 0.51577 0.22388 0.51741 0.21759 0.52075 0.24491 0.51998 0.24348 0.49091 0.14402 0.0533 -4.0955 0.8982 4.1932 -62.4232 -67.0451 -72.4517 -5.1188 3.4503 -0.8669 4.8835 0.2616 -5.1450 -5.1188 3.4503 -0.8669 -31.6138 -10.0877 0.1802 3.4098 -11.2962 12.1662 6.5042 2.9203 -0.3742 -3.2606 -1594.4071 -794.8249 -83.9805 -50.7505 42.3450 22.7429 2.1641 -0.0521 -1.5444 -347.2962 -311.0008 -149.7117 -10.8022 0.9304 -0.0300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:8,11,12,7,9,10,4,3,5,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s2s6;s7;s9s11;s7;s8;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.651469 0.000000 3.760632 2.492320 0.000000 2.491432 2.898115 1.445538 0.000000 4.173208 1.393990 1.449495 2.493757 0.000000 1.403333 2.448779 2.427551 1.404560 2.780319 0.000000 5.010238 3.770992 1.434148 2.529000 2.474330 3.769010 0.000000 3.034074 4.414889 2.571552 1.516783 3.890725 2.564825 2.994183 0.000000 5.600239 2.416104 2.491106 3.801870 1.429000 4.209266 2.838714 5.062574 0.000000 2.386470 1.338525 2.787817 2.467877 2.335120 1.436654 4.218418 3.879567 3.629406 0.000000 6.218117 4.229883 2.463596 3.801265 2.836926 4.889323 1.398710 4.392892 2.446912 5.021018 0.000000 6.471829 3.703437 2.862405 4.307363 2.455239 5.072479 2.457288 5.266450 1.397664 4.789342 1.429490 0.000000 5.215365 4.675593 2.194530 2.774663 3.472105 4.160428 1.095280 2.636327 3.933857 4.902318 2.158796 3.445710 0.000000 3.797211 4.921507 2.885194 2.175371 4.247919 3.294367 2.970174 1.105676 5.277595 4.518114 4.303315 5.305074 2.423573 0.000000 2.634858 4.963935 3.514331 2.205492 4.698786 2.723640 4.090421 1.105921 5.975100 4.155660 5.488179 6.303022 3.724134 1.773181 0.000000 3.790600 4.921461 2.889396 2.175474 4.250579 3.290793 2.978349 1.105735 5.281877 4.515643 4.311486 5.311554 2.433763 1.782988 1.773547 0.000000 6.138930 2.592587 3.465317 4.654461 2.162222 4.804788 3.932652 6.012587 1.094442 3.926126 3.455049 2.185592 5.027900 6.271049 6.857941 6.274508 0.000000 2.552270 2.090050 3.883460 3.443144 3.329336 2.180163 5.314236 4.743042 4.504148 1.095840 6.087334 5.754413 5.983452 5.412038 4.825710 5.408289 4.601450 0.000000 7.158976 5.325478 3.454940 4.689113 3.932750 5.874536 2.163553 5.028872 3.434621 6.097019 1.095856 2.188484 2.481153 4.805091 6.134225 4.814319 4.359990 7.170623 0.000000 7.541994 4.582257 3.957616 5.402649 3.450114 6.139617 3.443615 6.333569 2.167546 5.757740 2.190892 1.095288 4.340583 6.324939 7.382758 6.331749 2.532008 6.667342 2.514505 0.000000 0.989479 4.419227 4.002868 2.582468 4.707918 1.991050 5.067193 2.581879 6.128044 3.244943 6.379323 6.836939 5.060464 3.328279 1.885180 3.320766 6.785198 3.531060 7.228343 7.928096 0.000000 1.8416243 0.7756984 0.5476991 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3907 LenP2D= 14035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.39D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.564494839932 -515.622711899898 -0.058217059966 -515.721300106085 -0.098588206187 -515.731267618224 -0.009967512139 -515.743606070471 -0.012338452247 -515.744678300993 -0.001072230522 -515.744766156014 -0.000087855021 -515.744786472245 -0.000020316230 -515.744787824270 -0.000001352026 -515.744651478545 0.000136345725 -515.744651544338 -0.000000065793 -515.744651606112 -0.000000061774 -515.744651677429 -0.000000071317 -515.744651681210 -0.000000003781 -515.744651681868 -0.000000000658 -515.744651681897 -0.000000000029 -515.744651681908 -0.000000000011 -515.744651682 17 5.141780149190e+02 -2.509376151551e+03 8.253977027045e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09727592e-02 -1.61130520e+00 3.53392517e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.033018858 0.012297124 -0.002411870 0.027544082 0.026519875 -0.000804812 0.004256867 -0.016867107 0.000531640 0.018342079 -0.022368175 -0.003834033 -0.006337590 -0.004683500 -0.000093143 -0.021666554 -0.014637321 0.001397965 -0.019164890 -0.013577174 0.001070055 -0.000668319 -0.005952818 -0.004026179 -0.035585625 0.013112067 0.000294414 -0.016889273 0.045250253 -0.002131696 0.006089601 -0.022955469 0.000014257 -0.004734639 0.026926916 -0.000151274 0.005589894 -0.004581831 -0.000110593 -0.005622672 -0.004127187 0.000341533 0.007811657 0.001288747 -0.000781025 -0.000908374 -0.007369189 0.006000119 0.002943250 0.005321579 -0.000032341 0.007526976 0.003200686 0.000141436 -0.004226017 -0.005139293 -0.000054527 -0.005794649 0.002708663 -0.000057603 0.008475338 -0.014366846 0.004697677 0.045250253 0.013243152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.763098715268 -515.763104223210 -0.000005507942 -515.763104220921 0.000000002290 -515.763104224888 -0.000000003967 -515.763104225488 -0.000000000601 -515.763104225579 -0.000000000091 -515.763104225584 -0.000000000005 -515.763104225583 0.000000000001 -515.763104226 8 5.132111240270e+02 -2.482118497353e+03 8.123809221718e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 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 -18.804603 -13.999447 -9.977726 -9.939143 -9.936955 -9.936070 -9.927709 -9.921344 -9.913974 -9.912593 -9.910193 -9.906435 -0.983151 -0.866296 -0.776316 -0.749110 -0.686011 -0.674428 -0.660872 -0.587791 -0.572642 -0.534963 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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 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 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S 1.13231 0.85943 0.94897 0.89920 1.03624 1.10415 1.31404 0.29571 0.29708 0.52634 1.15980 0.83024 0.89065 0.76680 0.95048 1.13843 0.82224 -0.08056 0.26227 0.28234 1.17434 0.81380 0.75146 0.47481 0.91174 0.91698 0.78001 -0.10987 -0.22210 0.21009 1.17432 0.81398 0.74735 0.37498 0.91065 0.89093 0.79757 -0.09165 -0.07412 0.24326 1.17436 0.81385 0.76178 0.40079 0.91289 0.87959 0.79271 -0.03302 0.11998 0.22367 1.17443 0.81389 0.76683 0.38055 0.76174 0.95985 0.81642 0.01423 -0.01762 0.21275 1.17436 0.81401 0.74936 0.56557 0.91843 0.93135 0.77067 0.02766 0.16375 0.26390 1.17417 0.81430 0.71987 0.74143 0.91409 0.88384 0.93595 0.21672 0.15634 0.23458 1.17441 0.81401 0.75739 0.53863 0.91208 0.95240 0.74112 0.04738 0.13406 0.22907 1.17438 0.81407 0.76597 0.51927 0.90550 0.92637 0.76529 0.16453 0.18404 0.22294 1.17442 0.81411 0.75472 0.54054 0.93174 0.92322 0.74691 0.07620 0.04847 0.24317 1.17441 0.81416 0.75425 0.53923 0.94219 0.90839 0.75644 0.13011 -0.03700 0.25037 0.51795 0.24663 0.50609 0.24057 0.51461 0.29393 0.50604 0.24048 0.51191 0.22701 0.51195 0.23015 0.51604 0.25784 0.51547 0.25321 0.48372 0.17272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C H H H H H H H H H -0.413472 -0.022700 0.298733 0.212736 -0.046608 0.116940 -0.379062 -0.791302 -0.300554 -0.442344 -0.253497 -0.232541 0.235411 0.253343 0.191464 0.253477 0.261082 0.257900 0.226115 0.231322 0.343557 0.00000 8.61980420e-02 -1.69447207e+00 1.35974777e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2191 -4.3069 0.0346 4.3126 -61.3517 -66.3084 -73.9074 -6.2770 0.1212 -0.1787 5.8375 0.8807 -6.7183 -6.2770 0.1212 -0.1787 -23.5371 -13.1181 -4.3417 4.6001 -16.8911 -1.2690 4.5466 2.5613 -1.1445 -0.2409 -1604.5301 -830.5758 -85.6301 -77.8655 -3.3241 18.9388 2.5114 -4.8115 3.0014 -361.8215 -332.4546 -157.4922 -0.5663 -1.1559 1.1900 0 -515.7631042 3.366E-9 4.073E-6 4.3400418,0.6548128,-4.9948546,-4.6668324,0.0901359,-0.1328451 C01 [X(C10H9N1O1)] 0.086198 -1.6944721 0.0135975 @ -0.000007462 0.000001643 -0.000001088 0.000003290 0.000003812 0.000001009 0.000006237 -0.000007083 0.000000118 -0.000007686 -0.000000649 -0.000000867 -0.000007380 0.000001887 0.000001479 0.000016991 -0.000001443 -0.000001528 0.000002729 0.000001530 0.000000611 -0.000001309 0.000000904 -0.000006976 0.000007302 0.000003521 0.000001818 0.000005185 -0.000004616 -0.000000174 -0.000004976 0.000006514 0.000000669 -0.000001026 -0.000003902 0.000001433 0.000000735 0.000001527 -0.000000498 -0.000003213 -0.000001246 -0.000001693 -0.000005900 -0.000004893 0.000001039 -0.000005177 -0.000004559 0.000000619 0.000000962 0.000001700 0.000002563 0.000002405 -0.000001270 0.000001961 -0.000000957 0.000001721 0.000000425 0.000000992 0.000004652 0.000002209 -0.000001742 0.000000250 -0.000003129 150.11309999999997 AuxInfo=1/0/N:8,11,12,7,9,10,4,3,5,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s2s6;s7;s9s11;s7;s8;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000145844 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:8,11,12,7,9,10,4,3,5,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s2s6;s7;s9s11;s7;s8;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26725.inp" -scrdir="/scratch/" chk=000145844-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 000145844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 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 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| 0.000090 0.000028 0.010590 0.002336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.675442e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 640.7633399127 138 324 138 42 42 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 21 21 21 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 0 150.11309999999997 AuxInfo=1/0/N:8,11,12,7,9,10,4,3,5,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s2s6;s7;s9s11;s7;s8;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.651469 0.000000 3.760632 2.492321 0.000000 2.491432 2.898116 1.445539 0.000000 4.173209 1.393990 1.449495 2.493758 0.000000 1.403333 2.448779 2.427551 1.404560 2.780319 0.000000 5.010237 3.770992 1.434147 2.529000 2.474330 3.769010 0.000000 3.034074 4.414890 2.571552 1.516783 3.890725 2.564826 2.994182 0.000000 5.600239 2.416104 2.491106 3.801871 1.429000 4.209265 2.838714 5.062574 0.000000 2.386470 1.338525 2.787817 2.467877 2.335121 1.436653 4.218418 3.879568 3.629406 0.000000 6.218116 4.229883 2.463595 3.801265 2.836925 4.889323 1.398710 4.392892 2.446912 5.021018 0.000000 6.471830 3.703437 2.862406 4.307364 2.455239 5.072480 2.457288 5.266450 1.397664 4.789342 1.429490 0.000000 5.215365 4.675593 2.194529 2.774663 3.472104 4.160428 1.095280 2.636327 3.933856 4.902318 2.158795 3.445711 0.000000 3.797211 4.921507 2.885194 2.175370 4.247919 3.294368 2.970173 1.105675 5.277595 4.518114 4.303314 5.305074 2.423573 0.000000 2.634857 4.963935 3.514331 2.205492 4.698786 2.723640 4.090421 1.105921 5.975100 4.155660 5.488179 6.303022 3.724134 1.773181 0.000000 3.790600 4.921461 2.889396 2.175474 4.250579 3.290793 2.978350 1.105734 5.281877 4.515643 4.311486 5.311555 2.433764 1.782988 1.773547 0.000000 6.138930 2.592587 3.465317 4.654462 2.162222 4.804788 3.932652 6.012587 1.094442 3.926126 3.455048 2.185591 5.027899 6.271049 6.857941 6.274508 0.000000 2.552271 2.090050 3.883461 3.443144 3.329336 2.180163 5.314236 4.743043 4.504148 1.095840 6.087333 5.754413 5.983452 5.412038 4.825711 5.408290 4.601450 0.000000 7.158976 5.325478 3.454940 4.689114 3.932749 5.874536 2.163553 5.028872 3.434622 6.097019 1.095856 2.188484 2.481153 4.805091 6.134226 4.814319 4.359990 7.170623 0.000000 7.541994 4.582257 3.957617 5.402650 3.450114 6.139617 3.443616 6.333570 2.167546 5.757740 2.190892 1.095288 4.340583 6.324939 7.382759 6.331749 2.532008 6.667342 2.514505 0.000000 0.989479 4.419227 4.002868 2.582467 4.707918 1.991050 5.067192 2.581879 6.128044 3.244943 6.379322 6.836939 5.060464 3.328279 1.885179 3.320766 6.785198 3.531061 7.228343 7.928097 0.000000 C10H9NO 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 0 150.11309999999997 AuxInfo=1/0/N:8,11,12,7,9,10,4,3,5,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s2s6;s7;s9s11;s7;s8;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8416242 0.7756984 0.5476991 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= 4095 NPrTT= 21189 LenC2= 3907 LenP2D= 14035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.39D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.595954399132 -515.642039358478 -0.046084959345 -515.736998277482 -0.094958919005 -515.748497796681 -0.011499519199 -515.761765075314 -0.013267278632 -515.763085423442 -0.001320348128 -515.763171258663 -0.000085835221 -515.763190615667 -0.000019357005 -515.763192785608 -0.000002169941 -515.763085218967 0.000107566641 -515.763085168353 0.000000050614 -515.763085336470 -0.000000168116 -515.763085362421 -0.000000025951 -515.763085368447 -0.000000006026 -515.763085369093 -0.000000000646 -515.763085369131 -0.000000000038 -515.763085369142 -0.000000000011 -515.763085369 17 5.132112378790e+02 -2.482118689530e+03 8.123810263690e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347502. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.11D-15 1.52D-09 XBig12= 5.15D+02 1.51D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.11D-15 1.52D-09 XBig12= 1.07D+02 1.87D+00. 63 vectors produced by pass 2 Test12= 6.11D-15 1.52D-09 XBig12= 5.56D-01 9.04D-02. 63 vectors produced by pass 3 Test12= 6.11D-15 1.52D-09 XBig12= 3.26D-04 2.24D-03. 48 vectors produced by pass 4 Test12= 6.11D-15 1.52D-09 XBig12= 5.43D-08 2.73D-05. 9 vectors produced by pass 5 Test12= 6.11D-15 1.52D-09 XBig12= 1.12D-11 5.49D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.52D-09 XBig12= 1.49D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 311 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.979 6.368 127.469 -0.002 0.006 51.290 385.225 32.131 282.642 0.001 0.007 77.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT744.900S 2017-07-21T11:34:09.000+02:00 -18.80460 -13.99944 -9.97773 -9.93914 -9.93695 -9.93607 -9.92770 -9.92134 -9.91397 -9.91259 -9.91019 -9.90643 -0.98315 -0.86629 -0.77631 -0.74911 -0.68601 -0.67443 -0.66087 -0.58779 -0.57264 -0.53496 -0.50919 -0.47681 -0.46308 -0.42274 -0.41526 -0.40469 -0.39291 -0.38473 -0.36662 -0.36219 -0.35862 -0.33726 -0.33421 -0.31552 -0.30797 -0.29500 -0.25661 -0.22097 -0.20489 -0.19963 -0.08285 -0.04508 -0.01896 0.01189 0.04189 0.08809 0.09661 0.11535 0.12416 0.12524 0.13320 0.14032 0.15159 0.15684 0.16169 0.17580 0.19026 0.21319 0.21630 0.22579 0.24357 0.25965 0.26997 0.27054 0.28595 0.29444 0.29972 0.30424 0.31884 0.33406 0.33590 0.34772 0.35902 0.36229 0.36378 0.37823 0.38533 0.39943 0.40840 0.40950 0.41417 0.42555 0.43521 0.45345 0.46649 0.48252 0.52149 0.52422 0.53562 0.55686 0.57714 0.61066 0.62138 0.63635 0.66194 0.66860 0.67659 0.71900 0.71988 0.75109 0.79446 0.82167 0.87999 0.88460 0.90906 0.93628 0.94442 0.97810 0.98759 0.99265 1.01965 1.05068 1.09014 1.11894 1.12775 1.15408 1.17770 1.20080 1.24601 1.29769 1.35363 1.45280 1.49340 1.71620 22.27449 22.47052 22.56269 22.57958 22.60469 22.60876 22.65585 22.68344 22.74416 22.77873 31.55019 41.50925 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 O N C C C C C C C C C C H H H H H H H H H -0.413471 -0.022739 0.298753 0.212692 -0.046500 0.116931 -0.379096 -0.791298 -0.300577 -0.442308 -0.253493 -0.232548 0.235414 0.253339 0.191465 0.253471 0.261084 0.257895 0.226111 0.231324 0.343551 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.069920 -0.022739 0.298753 0.212692 -0.046500 0.116931 -0.143682 -0.093023 -0.039493 -0.184413 -0.027382 -0.001224 0.00000 -1.38323742e-01 1.69107768e+00 5.75493499e-04 1.76978713e+02 6.36757328e+00 1.27468671e+02 -1.75347442e-03 6.06608628e-03 5.12899878e+01 -0.0007 -0.0006 -0.0004 6.8566 7.7093 12.5667 82.4002 115.0136 133.8970 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 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 82.3098 114.9989 133.8835 216.3810 273.8853 322.1925 336.7958 354.7696 428.3868 433.0062 464.4083 515.3112 525.7290 554.0624 566.6962 657.8493 669.5921 734.1441 768.6296 790.5608 831.6051 874.9283 881.2242 918.5975 964.2145 993.4330 1020.3858 1029.8390 1053.1486 1078.1555 1112.3189 1152.5812 1179.5377 1210.3520 1269.6076 1289.9675 1350.3449 1374.5519 1393.6400 1406.5346 1435.6097 1454.5844 1463.7740 1478.6600 1515.1673 1562.4309 1589.7542 1619.2275 2975.0568 3057.5371 3061.4230 3127.2365 3141.0741 3141.9232 3155.6484 3171.2969 3571.4481 1.3189 2.5571 3.0929 3.4274 3.7452 5.3767 3.6630 1.1310 3.2075 7.8915 4.4573 5.7729 3.4815 4.1318 5.6253 3.3606 6.2856 6.0183 1.3374 3.0749 5.0295 1.6349 2.6562 1.4717 1.3671 1.3208 2.3469 1.5131 2.5776 2.0615 1.6755 1.5524 1.3219 2.3072 1.6951 1.9119 3.2372 2.8326 3.2301 1.2806 3.6899 2.7777 1.0430 1.1965 3.3827 7.2551 6.0377 6.3786 1.0371 1.0970 1.0986 1.0851 1.0916 1.0895 1.0955 1.0996 1.0653 0.0053 0.0199 0.0327 0.0945 0.1655 0.3288 0.2448 0.0839 0.3468 0.8718 0.5664 0.9032 0.5670 0.7473 1.0644 0.8569 1.6604 1.9111 0.4655 1.1323 2.0493 0.7374 1.2153 0.7317 0.7489 0.7680 1.4397 0.9455 1.6844 1.4119 1.2214 1.2150 1.0836 1.9914 1.6098 1.8744 3.4778 3.1532 3.6963 1.4927 4.4806 3.4627 1.3167 1.5413 4.5755 10.4351 8.9905 9.8535 5.4081 6.0424 6.0664 6.2522 6.3458 6.3366 6.4273 6.5155 8.0057 2.0756 0.2173 0.9422 0.0308 3.2691 7.9845 5.4221 116.7839 15.3105 5.5342 6.0795 4.7220 1.5474 0.0062 0.1592 0.0044 12.7974 1.5999 92.9371 1.8830 2.6733 0.0471 2.5192 15.0120 3.4232 0.1722 18.2807 3.3981 19.7371 3.1105 205.8901 46.0197 46.5600 0.1290 8.0870 1.3877 7.6423 37.2272 30.1479 5.5303 3.8224 14.1890 15.3668 12.4111 15.5894 13.2513 67.5591 1.1836 33.7967 30.4048 12.9636 0.9349 13.5370 12.2020 25.5608 21.1713 25.1858 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.03 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