Gaussian 09 GINC-KIMIK2025 CBGUSER 000245267 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:12,11,9,10,8,6,5,4,3,2,7,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22OC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2s4;s3;s1s2;s4s6;s3;s7;s9s10;s4;s5;s6;s8;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7109.inp" -scrdir="/scratch/" chk=000245267.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000245267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 4 5 6 6 7 8 9 9 10 10 11 12 12 12 7 22 3 5 7 6 9 5 8 12 13 8 14 10 15 11 16 11 17 18 19 20 21 1.3759 0.989 1.4176 1.4248 1.4394 1.431 1.4326 1.3779 1.4315 1.494 1.0912 1.3719 1.089 1.378 1.0894 1.3724 1.0874 1.4229 1.0837 1.0898 1.0993 1.0993 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 5 2 2 6 5 5 8 2 2 4 3 3 8 1 1 2 4 4 6 3 3 11 7 7 11 9 9 10 4 4 4 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 22 5 7 7 6 9 9 8 12 12 4 13 13 8 14 14 2 10 10 6 15 15 11 16 16 11 17 17 10 18 18 19 20 21 20 21 21 111.8548 120.2945 117.2601 122.4454 118.3116 119.7983 121.8901 119.5904 121.6111 118.7986 120.3061 117.9687 121.7252 120.6588 118.5491 120.7921 114.4483 122.8209 122.7308 120.8386 118.5889 120.5725 120.6325 118.488 120.8794 118.5623 121.9888 119.4489 121.016 120.7962 118.1878 111.2614 111.26 112.6323 107.4001 107.0017 107.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 5 5 7 7 3 3 7 7 3 3 5 5 2 2 9 9 2 2 6 6 8 8 12 12 5 5 12 12 5 5 5 8 8 8 3 3 14 14 1 1 2 2 3 3 16 16 7 7 17 17 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 7 7 3 3 3 3 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 5 5 5 5 8 8 8 8 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 2 10 6 9 6 9 4 13 4 13 1 10 1 10 8 14 8 14 11 16 11 16 2 13 2 13 6 15 6 15 19 20 21 19 20 21 4 15 4 15 11 17 11 17 10 18 10 18 9 18 9 18 179.9937 -0.0069 0.0002 -179.9997 -179.9999 0.0002 -0.0002 180.0 179.9999 0.0001 179.9993 -0.0001 -0.0008 179.9998 0.0003 -179.9996 -179.9997 0.0004 -0.0004 179.9995 179.9997 -0.0004 -0.0004 179.9994 179.9971 -0.003 0.001 -179.9991 -179.9966 0.0032 120.1204 -120.163 -0.0227 -59.882 59.8346 179.9749 -0.0009 179.9992 179.999 -0.0009 -179.9992 0.0008 0.0001 -179.9998 0.0005 -179.9993 -179.9994 0.0008 -0.0003 179.9994 179.9996 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4078 LenP2D= 14545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.08D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00845 0.01535 0.01685 0.01722 0.01740 0.01891 0.01923 0.01942 0.02008 0.02011 0.02031 0.02076 0.02094 0.02120 0.02162 0.02205 0.02254 0.07182 0.07255 0.12717 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16137 0.17155 0.21845 0.22158 0.22839 0.23610 0.24089 0.24764 0.25018 0.25625 0.32972 0.33761 0.33767 0.33825 0.34685 0.34810 0.34884 0.34951 0.34972 0.35141 0.35626 0.37788 0.38828 0.39257 0.39952 0.41203 0.43414 0.47954 0.48041 0.49004 0.49697 0.50423 0.50703 RFO step: Lambda=-4.38885516D-07. 1 2 0.00032261 0.00000009 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.66044 1.86926 2.73309 2.70594 2.71784 2.71070 2.71142 2.64610 2.71673 2.86878 2.06831 2.63534 2.07252 2.64443 2.07359 2.63814 2.07066 2.70026 2.07497 2.06979 2.09165 2.09160 2.08474 1.93061 2.09214 2.06033 2.13072 2.05833 2.09251 2.13234 2.06924 2.12241 2.09153 2.11738 2.06337 2.10243 2.11241 2.07123 2.09955 2.02509 2.14061 2.11748 2.11686 2.07430 2.09203 2.09804 2.08014 2.10500 2.09189 2.10209 2.08920 2.10612 2.10107 2.07600 1.94183 1.94172 1.94528 1.86687 1.88236 1.88245 3.14130 -0.00013 -0.00020 -3.14157 3.14137 0.00000 0.00013 -3.14132 -3.14144 0.00030 -3.14150 -0.00006 0.00007 3.14151 0.00014 -3.14121 3.14150 0.00016 -0.00001 3.14138 -3.14137 0.00002 0.00000 3.14145 -3.14159 -0.00014 -0.00007 3.14132 3.14152 -0.00028 2.10063 -2.10284 -0.00109 -1.04096 1.03875 3.14050 0.00000 -3.14139 3.14134 -0.00004 3.14156 -0.00004 0.00013 -3.14147 0.00009 3.14155 -3.14130 0.00016 -0.00015 3.14157 3.14145 -0.00001 0.00002 -0.00009 0.00014 0.00003 -0.00008 0.00005 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00015 -0.00012 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 -0.00010 0.00008 -0.00006 0.00001 0.00005 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00019 0.00003 0.00016 0.00001 0.00003 -0.00003 0.00004 0.00001 -0.00005 -0.00011 0.00002 0.00008 -0.00001 -0.00009 0.00009 0.00004 0.00004 0.00005 -0.00003 -0.00005 -0.00005 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 -0.00001 0.00001 0.00000 -0.00001 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 0.00005 0.00001 0.00004 -0.00003 -0.00006 -0.00003 -0.00003 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00010 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00004 0.00001 0.00004 0.00004 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 -0.00001 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 0.00009 -0.00017 0.00036 0.00005 -0.00024 0.00010 0.00002 0.00001 0.00004 0.00002 -0.00003 0.00007 -0.00004 0.00013 -0.00009 -0.00005 -0.00001 0.00032 -0.00034 0.00002 -0.00006 -0.00007 -0.00009 -0.00025 0.00010 -0.00042 0.00032 -0.00022 0.00002 0.00020 0.00002 -0.00019 0.00018 -0.00001 -0.00007 0.00009 0.00012 0.00003 -0.00015 -0.00074 0.00007 0.00067 0.00001 0.00020 -0.00021 0.00020 0.00011 -0.00032 -0.00044 0.00001 0.00043 -0.00002 -0.00057 0.00059 0.00024 0.00025 0.00026 -0.00010 -0.00035 -0.00034 0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00026 -0.00007 -0.00016 -0.00025 -0.00005 -0.00015 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00015 -0.00016 0.00040 0.00002 -0.00030 0.00007 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00007 -0.00004 0.00013 -0.00009 -0.00002 -0.00001 0.00027 -0.00033 0.00002 -0.00007 -0.00007 -0.00009 -0.00035 0.00009 -0.00043 0.00034 -0.00024 0.00000 0.00023 0.00001 -0.00023 0.00022 0.00000 -0.00005 0.00006 0.00013 0.00005 -0.00018 -0.00071 0.00003 0.00068 0.00001 0.00024 -0.00025 0.00021 0.00014 -0.00035 -0.00044 -0.00002 0.00046 -0.00003 -0.00058 0.00061 0.00022 0.00023 0.00022 -0.00009 -0.00031 -0.00031 0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00026 -0.00008 -0.00016 -0.00024 -0.00006 -0.00015 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 2.66059 1.86910 2.73348 2.70596 2.71755 2.71077 2.71141 2.64612 2.71674 2.86881 2.06829 2.63541 2.07248 2.64456 2.07350 2.63811 2.07065 2.70052 2.07464 2.06981 2.09158 2.09153 2.08464 1.93026 2.09223 2.05990 2.13105 2.05810 2.09252 2.13257 2.06925 2.12218 2.09175 2.11738 2.06332 2.10249 2.11254 2.07128 2.09936 2.02438 2.14064 2.11817 2.11687 2.07454 2.09178 2.09825 2.08028 2.10466 2.09145 2.10207 2.08966 2.10608 2.10049 2.07661 1.94205 1.94195 1.94550 1.86678 1.88205 1.88214 3.14132 -0.00010 -0.00020 -3.14156 3.14137 0.00001 0.00012 -3.14132 -3.14144 0.00030 -3.14149 -0.00007 0.00008 3.14150 0.00015 -3.14121 3.14150 0.00014 -0.00002 3.14137 -3.14137 0.00002 0.00001 3.14145 -3.14157 -0.00013 -0.00007 3.14132 3.14151 -0.00029 2.10037 -2.10292 -0.00125 -1.04120 1.03868 3.14036 -0.00001 -3.14140 3.14134 -0.00005 3.14155 -0.00005 0.00014 -3.14146 0.00010 3.14154 -3.14130 0.00015 -0.00015 3.14158 3.14144 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000045 0.001308 0.000323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.417639e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 3 4 4 4 5 6 6 7 8 9 9 10 10 11 12 12 12 7 22 3 5 7 6 9 5 8 12 13 8 14 10 15 11 16 11 17 18 19 20 21 1.4078 0.9892 1.4463 1.4319 1.4382 1.4344 1.4348 1.4003 1.4376 1.5181 1.0945 1.3946 1.0967 1.3994 1.0973 1.396 1.0957 1.4289 1.098 1.0953 1.1069 1.1068 1.1032 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 7 3 3 5 2 2 6 5 5 8 2 2 4 3 3 8 1 1 2 4 4 6 3 3 11 7 7 11 9 9 10 4 4 4 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 22 5 7 7 6 9 9 8 12 12 4 13 13 8 14 14 2 10 10 6 15 15 11 16 16 11 17 17 10 18 18 19 20 21 20 21 21 110.6159 119.8709 118.0481 122.081 117.9338 119.892 122.1742 118.559 121.605 119.8361 121.3171 118.2224 120.4605 121.032 118.6728 120.2952 116.029 122.6481 121.3228 121.2872 118.8484 119.8645 120.2089 119.1833 120.6078 119.8566 120.4408 119.7026 120.6716 120.3824 118.946 111.2586 111.2524 111.4561 106.9638 107.8512 107.8563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 22 22 5 5 7 7 3 3 7 7 3 3 5 5 2 2 9 9 2 2 6 6 8 8 12 12 5 5 12 12 5 5 5 8 8 8 3 3 14 14 1 1 2 2 3 3 16 16 7 7 17 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 7 7 3 3 3 3 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 5 5 5 5 8 8 8 8 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 2 10 6 9 6 9 4 13 4 13 1 10 1 10 8 14 8 14 11 16 11 16 2 13 2 13 6 15 6 15 19 20 21 19 20 21 4 15 4 15 11 17 11 17 10 18 10 18 9 18 9 179.9834 -0.0077 -0.0115 -179.9987 179.9872 -0.0001 0.0075 -179.9841 -179.991 0.0173 -179.9946 -0.0034 0.004 179.9952 0.0079 -179.9781 179.9949 0.0089 -0.0008 179.9878 -179.9875 0.0011 0.0003 179.9917 -179.9998 -0.0083 -0.004 179.9842 179.996 -0.0158 120.3573 -120.4841 -0.0623 -59.6428 59.5159 179.9377 -0.0003 -179.9883 179.9855 -0.0025 179.9982 -0.0021 0.0076 -179.9927 0.005 179.9975 -179.9834 0.0091 -0.0084 179.999 179.9919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,11,9,10,8,6,5,4,3,2,7,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22OC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2s4;s3;s1s2;s4s6;s3;s7;s9s10;s4;s5;s6;s8;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367332 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|22 H 1S|2S 1.13225 0.85950 0.94472 0.89038 1.13746 1.02428 1.31331 0.35429 0.25901 0.52541 1.17427 0.81378 0.75301 0.43181 0.91438 0.92397 0.80143 -0.02401 -0.16355 0.22437 1.17433 0.81382 0.75696 0.42773 0.92966 0.91888 0.77300 -0.08537 -0.36395 0.20460 1.17437 0.81401 0.75829 0.35977 0.92202 0.91474 0.75894 -0.15153 -0.25890 0.20977 1.17433 0.81392 0.74904 0.56519 0.91550 0.95447 0.76753 0.15098 0.24462 0.23995 1.17435 0.81397 0.75325 0.53217 0.92690 0.94208 0.76125 0.08478 0.19284 0.24895 1.17440 0.81382 0.77582 0.30475 0.97811 0.76188 0.81153 -0.01348 0.00794 0.19936 1.17436 0.81402 0.75124 0.54515 0.94515 0.91883 0.76561 0.16935 0.04162 0.24646 1.17432 0.81404 0.74962 0.52806 0.91585 0.93963 0.78594 0.10508 0.20056 0.25597 1.17426 0.81414 0.74200 0.52728 0.91855 0.92079 0.82461 0.11355 0.13965 0.28502 1.17438 0.81413 0.75440 0.50704 0.94907 0.91178 0.76209 0.10084 -0.01190 0.24418 1.17416 0.81429 0.72454 0.72402 0.89674 0.92686 0.92643 0.17147 0.24346 0.22454 0.51459 0.20581 0.51965 0.24111 0.51958 0.24614 0.51980 0.24005 0.51874 0.25399 0.51915 0.25548 0.51090 0.25993 0.51090 0.25996 0.51356 0.25588 0.48278 0.15728 0.9001 -0.4202 -0.0191 0.9935 -55.1824 -61.8077 -75.4103 -5.2700 -0.3093 0.4359 8.9511 2.3258 -11.2768 -5.2700 -0.3093 0.4359 24.4496 0.5480 0.1782 20.7594 -16.7609 -0.5964 -0.8267 -2.3992 0.0929 0.7457 -1665.5585 -728.7762 -89.3873 -75.4030 2.6612 -74.5037 -6.0115 6.4135 -11.7218 -363.2964 -342.4253 -167.0032 -0.1346 -0.1769 -8.9588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,11,9,10,8,6,5,4,3,2,7,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22OC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2s4;s3;s1s2;s4s6;s3;s7;s9s10;s4;s5;s6;s8;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414037 0.000000 3.734334 1.446287 0.000000 4.217263 2.468905 2.880644 0.000000 2.817017 1.431924 2.490991 1.400258 0.000000 4.882399 2.468417 1.434443 2.468594 2.831535 0.000000 1.407847 1.438220 2.473131 3.791960 2.511269 3.774095 0.000000 5.068024 2.832089 2.462708 1.437633 2.439723 1.394562 4.269955 0.000000 4.244664 2.493759 1.434820 4.315277 3.800162 2.511625 2.837735 3.783736 0.000000 2.462908 2.473712 2.846910 4.942617 3.790050 4.280911 1.399370 5.120335 2.454772 0.000000 3.757289 2.858419 2.454250 5.147347 4.290206 3.778309 2.447638 4.916879 1.396041 1.428914 0.000000 5.173331 3.869838 4.398425 1.518094 2.548204 3.847466 5.059339 2.557936 5.833178 6.316285 6.637164 0.000000 2.445538 2.175000 3.471293 2.170835 1.094502 3.925884 2.725256 3.442281 4.666087 4.119369 4.913055 2.772795 0.000000 5.858844 3.460878 2.184058 3.463060 3.928261 1.096731 4.652692 2.165804 2.736346 4.919381 4.124981 4.723162 5.022614 0.000000 6.137294 3.929355 3.455479 2.189321 3.428053 2.161675 5.367252 1.097298 4.670562 6.191990 5.893780 2.745500 4.344734 2.494217 0.000000 5.340265 3.481664 2.189196 4.953972 4.676911 2.745048 3.933474 4.133615 1.095744 3.451917 2.169633 6.446139 5.621645 2.512199 4.836199 0.000000 2.725661 3.469860 3.944870 5.920650 4.681248 5.378934 2.172757 6.193342 3.442640 1.098027 2.191419 7.229201 4.826598 5.999935 7.272558 4.351045 0.000000 4.638872 3.953554 3.451488 6.220389 5.385408 4.674005 3.430826 5.899194 2.166862 2.180916 1.095287 7.718516 5.988577 4.839647 6.826852 2.507911 2.503092 0.000000 5.892766 4.515914 4.901567 2.179040 3.281674 4.195524 5.735823 2.874101 6.312590 6.949441 7.190134 1.106853 3.544132 4.952892 2.796511 6.841046 7.880211 8.252157 0.000000 5.893753 4.516331 4.901488 2.178942 3.282302 4.194843 5.736495 2.873139 6.312492 6.949941 7.190325 1.106826 3.545339 4.951831 2.794714 6.840650 7.880818 8.252294 1.779065 0.000000 4.856812 4.090432 4.925561 2.178729 2.660622 4.645539 5.047758 3.481867 6.333629 6.400005 6.945744 1.103195 2.423733 5.611240 3.818751 7.073825 7.201808 8.040908 1.786280 1.786315 0.000000 0.989172 3.258729 4.454005 5.201485 3.801528 5.705824 1.985237 6.003165 4.709898 2.523722 3.942526 6.154144 3.406788 6.626119 7.083539 5.791663 2.360786 4.649939 6.865644 6.866606 5.795039 0.000000 1.6694771 0.7713870 0.5293682 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4074 LenP2D= 14476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.26D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -499.525651800818 -499.600279939076 -0.074628138258 -499.722530839700 -0.122250900624 -499.728415579423 -0.005884739723 -499.736166565122 -0.007750985699 -499.737138723441 -0.000972158319 -499.737159972809 -0.000021249368 -499.737167279387 -0.000007306578 -499.737165644564 0.000001634824 -499.737165772472 -0.000000127908 -499.737165808541 -0.000000036069 -499.737165904064 -0.000000095523 -499.737165909305 -0.000000005242 -499.737165909361 -0.000000000056 -499.737165909391 -0.000000000030 -499.737165909390 0.000000000002 -499.737165909 16 4.976947355235e+02 -2.442539937558e+03 8.054923059549e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.54133525e-01 -1.65313896e-01 -7.52553512e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000207624 -0.025667343 -0.000748916 0.008309104 -0.009644538 -0.000349874 0.001380899 0.014968532 0.000435372 -0.009412639 0.005072214 0.000208167 0.013154672 -0.007659023 -0.000331842 0.013428588 0.007506918 0.000122075 -0.013659966 0.002643976 0.000195222 -0.010314430 -0.005841521 -0.000076988 -0.014085955 0.009386761 0.000385705 0.004045929 0.011059336 0.000280109 0.016738242 -0.004556520 -0.000251160 -0.008844163 -0.006668232 -0.000140821 -0.001389038 -0.001713432 -0.000030287 0.000192757 0.005246730 0.000141380 -0.004282611 0.002817013 0.000107116 0.000649499 0.005742757 0.000154365 0.006863263 -0.006058340 -0.000231812 0.003004276 0.002868356 0.000060864 -0.003552373 0.001823704 0.003374266 -0.003590100 0.002028526 -0.003191263 0.001800704 -0.003500732 -0.000116131 -0.000644281 0.000144857 0.000004453 0.025667343 0.006828693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.741526625571 -499.741545895999 -0.000019270428 -499.741542912644 0.000002983355 -499.741547222478 -0.000004309834 -499.741547301051 -0.000000078573 -499.741547325370 -0.000000024319 -499.741547326982 -0.000000001612 -499.741547327180 -0.000000000198 -499.741547327192 -0.000000000012 -499.741547327204 -0.000000000012 -499.741547327 10 4.971680945516e+02 -2.428609482319e+03 7.988276984504e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -18.794600 -9.967057 -9.912766 -9.912216 -9.911261 -9.906580 -9.906195 -9.901895 -9.900645 -9.897924 -9.895371 -9.888386 -0.971811 -0.789649 -0.746393 -0.696975 -0.685096 -0.651414 -0.615956 -0.570596 -0.543048 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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 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|22 H 1S|2S 1.13230 0.85945 0.94720 0.89887 1.12712 1.01321 1.31544 0.34536 0.27503 0.53064 1.17430 0.81381 0.75182 0.44983 0.91199 0.91301 0.79819 -0.03946 -0.17762 0.22673 1.17436 0.81384 0.75635 0.44310 0.92704 0.90729 0.77077 -0.09166 -0.36122 0.20665 1.17442 0.81404 0.75690 0.38919 0.91023 0.90741 0.75361 -0.14027 -0.24792 0.21272 1.17436 0.81394 0.74898 0.57772 0.90814 0.94965 0.76221 0.14488 0.23687 0.24542 1.17438 0.81400 0.75214 0.54821 0.91829 0.93605 0.75949 0.08604 0.18744 0.25360 1.17445 0.81385 0.77232 0.34371 0.96912 0.75091 0.80823 -0.00483 0.00689 0.20568 1.17439 0.81405 0.75084 0.55870 0.93597 0.91391 0.76067 0.16578 0.04131 0.25075 1.17435 0.81406 0.74905 0.54720 0.90911 0.93391 0.77966 0.10062 0.19582 0.25887 1.17431 0.81416 0.74231 0.53888 0.90907 0.91442 0.81610 0.10601 0.12742 0.28661 1.17441 0.81416 0.75442 0.51827 0.94159 0.90515 0.75867 0.10376 -0.00623 0.24780 1.17420 0.81432 0.72340 0.73226 0.88715 0.92097 0.92256 0.17262 0.23973 0.22532 0.51337 0.21287 0.51601 0.24914 0.51610 0.25547 0.51576 0.24653 0.51329 0.27011 0.51617 0.25995 0.50781 0.26416 0.50782 0.26419 0.51128 0.25998 0.48364 0.15733 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 O C C C C C C C C C C C H H H H H H H H H H -0.444615 0.177402 0.453479 0.469677 -0.562171 -0.429630 0.159668 -0.366375 -0.462650 -0.429289 -0.211988 -0.812524 0.273756 0.234853 0.228433 0.237707 0.216606 0.223883 0.228029 0.227982 0.228738 0.359028 0.00000 3.49725084e-01 -9.51720703e-02 -5.76739257e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8889 -0.2419 -0.0147 0.9214 -54.7783 -62.1133 -75.8812 -4.9466 -0.3078 0.4365 9.4793 2.1443 -11.6236 -4.9466 -0.3078 0.4365 23.6743 3.0238 0.1741 20.7178 -16.7321 -0.6032 -1.0142 -2.4250 0.1556 0.7568 -1687.8621 -753.9574 -90.5231 -76.8528 2.6066 -74.4145 -6.3091 6.5177 -12.1227 -369.5905 -349.5499 -172.0539 -0.1118 -0.1550 -9.2931 0 -499.7415473 5.905E-9 8.203E-5 7.0476077,1.5942456,-8.6418533,-3.6776454,-0.2288367,0.3245506 C01 [X(C11H10O1)] 0.3497251 -0.0951721 -0.0057674 @ -0.000021622 -0.000066384 -0.000004429 -0.000073083 -0.000352506 -0.000009765 0.000110097 0.000163794 0.000005544 0.000003920 0.000022105 -0.000000380 -0.000064462 -0.000026409 0.000000755 -0.000023313 0.000007776 0.000001090 0.000032610 0.000277380 0.000008649 -0.000069261 0.000012093 -0.000000080 0.000028700 -0.000034150 -0.000000697 0.000239423 -0.000248151 -0.000009706 -0.000022068 0.000092416 0.000004745 0.000085242 0.000036717 -0.000001618 0.000015218 0.000010253 -0.000001671 -0.000009892 -0.000012231 0.000001703 0.000041671 0.000007090 0.000000877 0.000030116 -0.000002832 0.000001903 -0.000118790 0.000037504 0.000001755 -0.000029980 0.000080396 0.000003709 -0.000011323 -0.000041605 -0.000020691 -0.000011840 -0.000039815 0.000018936 -0.000054792 0.000022171 -0.000001699 -0.000076573 0.000054387 0.000001070 148.1171 AuxInfo=1/0/N:12,11,9,10,8,6,5,4,3,2,7,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22OC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2s4;s3;s1s2;s4s6;s3;s7;s9s10;s4;s5;s6;s8;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000245267 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,11,9,10,8,6,5,4,3,2,7,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22OC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2s4;s3;s1s2;s4s6;s3;s7;s9s10;s4;s5;s6;s8;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30984.inp" -scrdir="/scratch/" chk=000245267-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 000245267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000296 0.000076 0.002598 0.000694 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.652944e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 632.8721839610 140 328 140 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 22 22 22 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 0 148.1171 AuxInfo=1/0/N:12,11,9,10,8,6,5,4,3,2,7,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22OC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2s4;s3;s1s2;s4s6;s3;s7;s9s10;s4;s5;s6;s8;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414036 0.000000 3.734334 1.446287 0.000000 4.217262 2.468905 2.880644 0.000000 2.817016 1.431924 2.490992 1.400258 0.000000 4.882399 2.468418 1.434443 2.468595 2.831536 0.000000 1.407847 1.438220 2.473131 3.791960 2.511269 3.774095 0.000000 5.068024 2.832089 2.462707 1.437633 2.439723 1.394562 4.269954 0.000000 4.244663 2.493759 1.434819 4.315277 3.800162 2.511625 2.837735 3.783735 0.000000 2.462908 2.473712 2.846910 4.942616 3.790050 4.280910 1.399369 5.120334 2.454772 0.000000 3.757289 2.858419 2.454249 5.147347 4.290206 3.778309 2.447638 4.916879 1.396040 1.428914 0.000000 5.173330 3.869838 4.398424 1.518094 2.548204 3.847466 5.059339 2.557935 5.833177 6.316284 6.637163 0.000000 2.445538 2.175000 3.471293 2.170835 1.094502 3.925884 2.725256 3.442281 4.666087 4.119369 4.913056 2.772795 0.000000 5.858844 3.460878 2.184058 3.463060 3.928261 1.096731 4.652692 2.165804 2.736347 4.919381 4.124981 4.723161 5.022614 0.000000 6.137294 3.929356 3.455479 2.189322 3.428053 2.161675 5.367252 1.097298 4.670562 6.191989 5.893780 2.745500 4.344735 2.494216 0.000000 5.340265 3.481664 2.189196 4.953973 4.676911 2.745047 3.933474 4.133615 1.095744 3.451916 2.169633 6.446139 5.621646 2.512200 4.836198 0.000000 2.725661 3.469859 3.944869 5.920650 4.681248 5.378934 2.172757 6.193341 3.442640 1.098027 2.191419 7.229201 4.826599 5.999935 7.272558 4.351045 0.000000 4.638872 3.953554 3.451488 6.220389 5.385408 4.674005 3.430826 5.899194 2.166862 2.180916 1.095287 7.718515 5.988578 4.839647 6.826852 2.507911 2.503092 0.000000 5.892765 4.515914 4.901568 2.179040 3.281674 4.195525 5.735823 2.874102 6.312589 6.949441 7.190133 1.106853 3.544132 4.952892 2.796512 6.841046 7.880210 8.252157 0.000000 5.893752 4.516331 4.901488 2.178942 3.282302 4.194843 5.736494 2.873139 6.312492 6.949940 7.190324 1.106826 3.545338 4.951831 2.794714 6.840650 7.880817 8.252294 1.779066 0.000000 4.856811 4.090432 4.925561 2.178729 2.660622 4.645539 5.047758 3.481867 6.333628 6.400005 6.945744 1.103196 2.423733 5.611240 3.818752 7.073825 7.201808 8.040908 1.786280 1.786315 0.000000 0.989172 3.258728 4.454005 5.201484 3.801527 5.705824 1.985237 6.003165 4.709897 2.523722 3.942525 6.154144 3.406788 6.626119 7.083539 5.791663 2.360786 4.649938 6.865644 6.866606 5.795039 0.000000 C11H10O 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 0 148.1171 AuxInfo=1/0/N:12,11,9,10,8,6,5,4,3,2,7,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22OC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2s4;s3;s1s2;s4s6;s3;s7;s9s10;s4;s5;s6;s8;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6694773 0.7713872 0.5293683 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= 4278 NPrTT= 22018 LenC2= 4074 LenP2D= 14476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.26D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -499.543644631802 -499.610514529327 -0.066869897524 -499.724182020773 -0.113667491447 -499.731674785162 -0.007492764389 -499.740218004781 -0.008543219619 -499.741467409759 -0.001249404978 -499.741498645688 -0.000031235929 -499.741507080561 -0.000008434873 -499.741508088506 -0.000001007945 -499.741548440270 -0.000040351764 -499.741548553071 -0.000000112801 -499.741548555447 -0.000000002376 -499.741548584021 -0.000000028574 -499.741548585802 -0.000000001781 -499.741548585868 -0.000000000066 -499.741548585883 -0.000000000015 -499.741548585878 0.000000000005 -499.741548586 17 4.971681175015e+02 -2.428609628721e+03 7.988277786725e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.97D-15 1.45D-09 XBig12= 5.07D+02 1.54D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.97D-15 1.45D-09 XBig12= 9.05D+01 1.97D+00. 66 vectors produced by pass 2 Test12= 5.97D-15 1.45D-09 XBig12= 5.35D-01 9.60D-02. 66 vectors produced by pass 3 Test12= 5.97D-15 1.45D-09 XBig12= 1.68D-04 1.96D-03. 46 vectors produced by pass 4 Test12= 5.97D-15 1.45D-09 XBig12= 2.45D-08 1.71D-05. 9 vectors produced by pass 5 Test12= 5.97D-15 1.45D-09 XBig12= 2.39D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.45D-09 XBig12= 1.24D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 321 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.722 -0.422 133.198 0.002 0.001 52.952 380.425 -2.538 294.685 0.004 0.002 78.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT775.600S 2018-01-22T15:25:51.000+01:00 -18.79460 -9.96706 -9.91277 -9.91221 -9.91126 -9.90658 -9.90619 -9.90189 -9.90064 -9.89792 -9.89537 -9.88839 -0.97181 -0.78965 -0.74639 -0.69697 -0.68510 -0.65141 -0.61596 -0.57060 -0.54305 -0.53761 -0.48494 -0.45462 -0.44411 -0.42196 -0.39429 -0.38247 -0.37551 -0.37177 -0.35836 -0.35105 -0.34004 -0.32978 -0.31522 -0.31004 -0.29270 -0.28626 -0.27375 -0.23122 -0.21454 -0.17842 -0.06047 -0.03846 0.00317 0.03127 0.05063 0.09369 0.10488 0.10900 0.13120 0.13937 0.14092 0.14704 0.15911 0.16279 0.16918 0.18432 0.18678 0.19936 0.22420 0.24148 0.25148 0.25153 0.26150 0.26800 0.27550 0.28108 0.29439 0.30603 0.32978 0.33865 0.34295 0.34869 0.35819 0.36267 0.37258 0.37726 0.38132 0.39472 0.39950 0.40925 0.41901 0.42730 0.43122 0.43603 0.44244 0.46052 0.48116 0.49888 0.51595 0.51918 0.53680 0.56039 0.58989 0.62145 0.64103 0.64396 0.67763 0.69374 0.72047 0.72371 0.76106 0.77270 0.80823 0.83218 0.86663 0.90441 0.92984 0.94054 0.97389 0.98397 0.98978 1.00221 1.05843 1.07013 1.08847 1.13014 1.15250 1.17109 1.19299 1.20818 1.24974 1.28255 1.36051 1.42635 1.45039 1.71852 22.26363 22.47870 22.55739 22.58438 22.60185 22.63943 22.67637 22.69878 22.73960 22.76711 22.80042 41.51645 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 O C C C C C C C C C C C H H H H H H H H H H -0.444622 0.177427 0.453459 0.469715 -0.562162 -0.429634 0.159687 -0.366392 -0.462656 -0.429311 -0.211983 -0.812529 0.273741 0.234855 0.228430 0.237707 0.216612 0.223880 0.228026 0.227984 0.228739 0.359027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.085595 0.177427 0.453459 0.469715 -0.288421 -0.194779 0.159687 -0.137962 -0.224949 -0.212699 0.011897 -0.127780 0.00000 -3.47841849e-01 1.02007359e-01 -3.96902186e-04 1.86721678e+02 -4.21623499e-01 1.33198461e+02 2.18448427e-03 1.33597074e-03 5.29515102e+01 -10.8837 -3.0477 -0.0009 -0.0006 -0.0005 4.8970 84.9948 103.2717 167.2337 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 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 84.9751 103.2694 167.2335 213.7707 215.0239 307.1454 343.2230 368.9152 416.0208 422.9390 481.5961 501.0313 516.7476 535.3278 572.6806 652.5258 695.7968 710.0052 746.4114 797.4713 831.9734 852.9121 871.1934 899.1770 919.4700 957.1033 978.2214 998.8275 1028.6564 1050.4854 1073.6052 1152.1663 1162.8829 1171.1633 1218.0051 1243.9051 1259.8198 1272.6988 1360.2222 1396.8384 1407.1215 1428.9292 1435.2679 1468.5369 1470.5687 1483.0036 1522.6117 1584.7378 1607.1926 1645.2117 2973.1266 3048.9996 3086.4961 3113.3201 3113.9936 3131.0568 3139.3793 3155.3501 3157.7454 3583.1401 1.0763 3.4115 3.8859 3.9078 3.8747 3.3378 3.5240 1.1493 5.1236 3.0751 4.1405 3.1633 6.1255 6.2467 3.2729 3.5796 5.4117 6.0886 1.3502 2.2432 1.5278 4.4537 1.4894 4.2666 1.4501 1.3133 1.3723 1.5730 2.6012 1.5560 2.0828 1.2898 1.3708 1.1492 2.2222 1.6834 2.3669 1.8123 2.2749 1.2364 3.6164 3.5023 3.9503 1.0460 1.2555 2.3657 3.5710 7.3608 5.9220 6.9041 1.0374 1.0974 1.0984 1.0885 1.0864 1.0891 1.0972 1.0922 1.0989 1.0659 0.0046 0.0214 0.0640 0.1052 0.1056 0.1855 0.2446 0.0922 0.5225 0.3241 0.5658 0.4679 0.9637 1.0547 0.6324 0.8980 1.5437 1.8084 0.4432 0.8405 0.6231 1.9089 0.6660 2.0325 0.7223 0.7088 0.7737 0.9246 1.6217 1.0116 1.4144 1.0088 1.0922 0.9287 1.9424 1.5346 2.2134 1.7296 2.4799 1.4213 4.2188 4.2133 4.7945 1.3291 1.5997 3.0654 4.8777 10.8915 9.0127 11.0104 5.4030 6.0107 6.1654 6.2163 6.2071 6.2906 6.3713 6.4069 6.4562 8.0628 1.0092 1.8003 5.8937 0.4362 5.0451 5.0958 3.8295 136.7284 0.4710 1.1968 2.2221 3.9419 4.3644 0.8993 4.8226 5.1638 0.4275 6.9233 47.9468 0.0284 70.5764 15.0459 18.1884 11.9218 3.5414 0.8180 4.4403 23.7598 68.6197 13.5138 16.0315 52.6726 70.7662 4.3955 0.0521 14.1692 28.0889 25.2618 0.4057 9.8929 23.9998 4.5532 21.8468 13.2652 16.4814 7.1605 11.1725 47.6639 29.1081 1.1754 43.6034 23.1221 18.2454 17.2701 7.5333 6.3655 34.0836 9.0533 25.8183 34.5519 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 0.26 -0.42 -0.36 -0.26 0.42 -0.36 0.00 0.00 0.49 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.17 0.00 0.00 0.04 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 0.00 -0.20 0.00 0.00 -0.24 0.00 0.00 -0.06 0.00 0.00 0.23 0.00 0.00 0.16 0.00 0.00 -0.08 0.00 0.00 -0.19 0.00 0.00 -0.34 0.02 0.28 -0.16 -0.02 -0.28 -0.16 0.00 0.00 -0.58 0.00 0.00 0.13 0.00 0.00 -0.14 0.00 0.00 0.23 0.00 0.00 0.13 0.00 0.00 0.04 0.00 0.00 0.29 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.20 0.00 0.00 0.08 0.00 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.42 0.00 0.00 -0.23 0.00 0.00 -0.47 0.00 0.00 0.06 0.00 0.00 -0.32 0.00 0.00 -0.12 0.03 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