Gaussian 09 GINC-KIMIK2027 CBGUSER 000086206 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 363.94799999999987 0 1 AuxInfo=1/0/N:18,19,12,20,16,17,11,14,21,13,15,3,1,2,4,9,10,8,5,6,7/E:(1,2)(5,6)(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2/rA:26ClClClClOOON2N2N2CCC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;s5s6;s5s11;s6s8s9;s7;s7s8s10;s1s14;s2s14;s16;s17;s3s18s19;s4s9s10;s11;s12;s12;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20494.inp" -scrdir="/scratch/" chk=000086206.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 000086206 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 35 35 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 16 17 18 18 19 19 16 17 20 21 11 12 11 13 14 15 13 15 13 21 15 21 12 22 23 24 16 17 18 19 20 25 20 26 1.7258 1.7258 1.7211 1.7083 1.4395 1.4335 1.4204 1.3752 1.3655 1.3828 1.3427 1.3395 1.3429 1.3428 1.3395 1.3428 1.5073 1.0851 1.0823 1.0822 1.395 1.3949 1.3949 1.395 1.3947 1.088 1.3948 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 11 14 13 13 15 5 5 6 6 12 5 5 11 11 23 6 6 8 7 7 16 7 7 8 1 1 14 2 2 14 16 16 20 17 17 20 3 3 18 4 4 9 6 7 8 9 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 15 15 21 21 6 22 12 22 22 23 24 23 24 24 8 9 9 16 17 17 8 10 10 14 18 18 14 19 19 20 25 25 20 26 26 18 19 19 9 10 10 116.5509 117.5302 113.0847 113.3693 113.0824 116.321 115.3061 116.8181 118.166 118.1419 117.62 117.4732 117.9372 118.8045 114.9563 116.687 116.6817 126.6313 120.0026 120.0011 119.9962 116.3921 116.4064 127.2015 121.1037 118.898 119.9983 121.1107 118.8946 119.9947 120.0051 120.0757 119.9192 120.0026 120.078 119.9194 119.9994 119.9975 120.0031 116.6902 116.6791 126.6308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 15 15 14 14 15 15 13 13 21 21 13 13 21 21 15 15 6 6 22 22 7 7 17 17 7 7 16 16 1 1 14 14 2 2 14 14 16 16 25 25 17 17 26 26 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 13 13 14 14 15 15 13 13 15 15 13 13 21 21 15 15 21 21 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 12 22 8 9 16 17 8 10 6 9 7 10 6 8 4 10 7 8 4 9 23 24 23 24 1 18 1 18 2 19 2 19 20 25 20 25 20 26 20 26 3 19 3 19 3 18 3 18 154.0221 88.1906 -62.2878 0.0083 179.9854 90.0033 -89.9892 0.0035 179.9566 179.9639 -0.0106 179.9564 0.0092 -179.9632 0.0114 -179.9658 -0.0108 -179.956 -0.0087 179.9646 0.0095 -147.3761 -0.5922 3.1096 149.8935 -0.006 -179.9846 179.9865 0.0079 -0.0029 179.9743 -179.9954 -0.0182 -179.977 -0.0007 0.0021 179.9784 179.9962 0.0207 0.0186 -179.9569 179.9922 -0.0017 0.0159 -179.9781 179.9975 -0.0086 -0.027 179.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 156 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 26 26 26 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= 11628 NPrTT= 57743 LenC2= 9634 LenP2D= 29861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.07D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00088111 0.00000022 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.41034 3.41134 3.42627 3.39148 2.74003 2.89927 2.77294 2.58096 2.67704 2.61508 2.58288 2.56549 2.58027 2.55213 2.56550 2.56180 2.81719 2.06823 2.06933 2.06976 2.66837 2.66829 2.66093 2.65987 2.66157 2.06398 2.66200 2.06373 2.04936 2.07493 1.99021 1.98086 1.97105 1.94898 2.06445 2.04649 1.96761 2.16748 2.00493 1.98395 2.09855 2.06553 2.04942 2.08339 2.01075 2.18904 2.09876 2.10638 2.07220 2.07645 1.99806 2.20868 2.08045 2.08324 2.11947 2.08123 2.08264 2.11930 2.05904 2.10598 2.11816 2.05959 2.10631 2.11728 2.07412 2.07229 2.13677 2.03082 2.02588 2.22649 -3.12006 1.94688 -0.74645 -0.03625 3.10548 1.68143 -1.57765 -0.01177 3.12879 3.13953 -0.00221 -3.13405 0.00871 3.13671 -0.00474 -3.13507 0.00683 3.13567 -0.00705 3.14041 -0.00148 -2.73191 0.00744 -0.09465 2.64470 -0.12246 3.02649 3.13434 0.00010 0.12180 -3.02602 -3.13552 -0.00016 -3.13505 0.00940 -0.00082 -3.13956 3.13629 -0.01031 0.00093 3.13752 -3.13956 0.00165 -0.00084 3.14037 3.13950 -0.00170 0.00295 -3.13825 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00010 0.00000 0.00000 -0.00002 0.00007 0.00002 0.00003 0.00009 -0.00001 0.00010 -0.00003 0.00002 0.00004 0.00004 0.00009 0.00007 0.00002 0.00003 0.00006 0.00003 0.00005 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00003 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 0.00008 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00009 -0.00002 -0.00004 -0.00005 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00005 -0.00005 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00006 0.00005 -0.00002 -0.00008 -0.00017 0.00015 0.00009 -0.00008 -0.00001 0.00009 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00020 -0.00009 -0.00005 -0.00001 0.00000 -0.00015 0.00003 0.00002 -0.00001 0.00001 -0.00017 -0.00010 0.00012 -0.00003 0.00007 -0.00007 0.00003 0.00004 0.00000 0.00006 -0.00002 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00009 0.00002 -0.00003 -0.00044 -0.00040 0.00045 0.00079 0.00008 -0.00003 0.00014 0.00010 -0.00012 0.00000 -0.00015 -0.00011 0.00001 0.00001 0.00003 -0.00008 0.00008 0.00008 -0.00047 0.00000 -0.00041 0.00006 0.00031 0.00028 -0.00003 -0.00006 -0.00032 -0.00031 0.00001 0.00003 0.00001 -0.00003 0.00004 0.00000 0.00003 0.00005 0.00002 0.00004 0.00003 0.00000 0.00007 0.00005 -0.00005 -0.00003 -0.00008 -0.00006 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 0.00000 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 0.00006 0.00005 -0.00002 -0.00008 -0.00017 0.00015 0.00009 -0.00008 -0.00001 0.00009 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00020 -0.00009 -0.00005 -0.00001 0.00000 -0.00015 0.00003 0.00002 -0.00001 0.00001 -0.00017 -0.00010 0.00012 -0.00003 0.00007 -0.00007 0.00003 0.00004 0.00000 0.00006 -0.00002 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00009 0.00002 -0.00003 -0.00044 -0.00040 0.00045 0.00079 0.00008 -0.00003 0.00014 0.00010 -0.00012 0.00000 -0.00015 -0.00011 0.00001 0.00001 0.00003 -0.00008 0.00008 0.00008 -0.00047 0.00000 -0.00041 0.00006 0.00031 0.00028 -0.00003 -0.00006 -0.00032 -0.00031 0.00001 0.00003 0.00001 -0.00003 0.00004 0.00000 0.00003 0.00005 0.00002 0.00004 0.00003 0.00000 0.00007 0.00005 -0.00005 -0.00003 -0.00008 -0.00006 3.41039 3.41139 3.42625 3.39139 2.73987 2.89943 2.77303 2.58088 2.67703 2.61517 2.58286 2.56548 2.58026 2.55210 2.56548 2.56181 2.81715 2.06824 2.06933 2.06977 2.66835 2.66833 2.66095 2.65987 2.66158 2.06398 2.66201 2.06373 2.04916 2.07484 1.99016 1.98085 1.97105 1.94883 2.06447 2.04651 1.96760 2.16750 2.00477 1.98385 2.09867 2.06550 2.04949 2.08332 2.01078 2.18908 2.09876 2.10643 2.07218 2.07639 1.99809 2.20871 2.08044 2.08324 2.11949 2.08121 2.08264 2.11932 2.05902 2.10601 2.11815 2.05957 2.10634 2.11727 2.07411 2.07228 2.13679 2.03083 2.02588 2.22647 -3.11998 1.94690 -0.74648 -0.03668 3.10509 1.68188 -1.57686 -0.01169 3.12877 3.13968 -0.00211 -3.13417 0.00872 3.13656 -0.00484 -3.13506 0.00684 3.13571 -0.00713 3.14049 -0.00141 -2.73237 0.00745 -0.09506 2.64476 -0.12215 3.02677 3.13431 0.00005 0.12148 -3.02633 -3.13551 -0.00013 -3.13503 0.00936 -0.00078 -3.13956 3.13632 -0.01026 0.00095 3.13756 -3.13953 0.00165 -0.00077 3.14042 3.13945 -0.00174 0.00288 -3.13831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000031 0.003409 0.000881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.065488e-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 R24 R25 R26 R27 R28 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 16 17 18 18 19 19 16 17 20 21 11 12 11 13 14 15 13 15 13 21 15 21 12 22 23 24 16 17 18 19 20 25 20 26 1.8047 1.8052 1.8131 1.7947 1.45 1.5342 1.4674 1.3658 1.4166 1.3838 1.3668 1.3576 1.3654 1.3505 1.3576 1.3556 1.4908 1.0945 1.095 1.0953 1.412 1.412 1.4081 1.4075 1.4084 1.0922 1.4087 1.0921 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 11 14 13 13 15 5 5 6 6 12 5 5 11 11 23 6 6 8 7 7 16 7 7 8 1 1 14 2 2 14 16 16 20 17 17 20 3 3 18 4 4 9 6 7 8 9 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 15 15 21 21 6 22 12 22 22 23 24 23 24 24 8 9 9 16 17 17 8 10 10 14 18 18 14 19 19 20 25 25 20 26 26 18 19 19 9 10 10 117.4197 118.885 114.0306 113.4947 112.9331 111.6685 118.284 117.2553 112.7356 124.1876 114.8741 113.6721 120.2381 118.3463 117.4229 119.3695 115.2078 125.4227 120.2501 120.6864 118.7283 118.9717 114.4802 126.5481 119.2009 119.361 121.4368 119.2455 119.3265 121.427 117.9742 120.6639 121.3617 118.0057 120.6825 121.3112 118.8386 118.7335 122.4279 116.3572 116.0745 127.5683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 13 13 13 11 11 15 15 14 14 15 15 13 13 21 21 13 13 21 21 15 15 6 6 22 22 7 7 17 17 7 7 16 16 1 1 14 14 2 2 14 14 16 16 25 25 17 17 26 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 13 13 14 14 15 15 13 13 15 15 13 13 21 21 15 15 21 21 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 12 22 8 9 16 17 8 10 6 9 7 10 6 8 4 10 7 8 4 9 23 24 23 24 1 18 1 18 2 19 2 19 20 25 20 25 20 26 20 26 3 19 3 19 3 18 3 -178.7666 111.5479 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0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.94799999999987 AuxInfo=1/0/N:18,19,12,20,16,17,11,14,21,13,15,3,1,2,4,9,10,8,5,6,7/E:(1,2)(5,6)(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2/rA:26ClClClClOOON2N2N2CCC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;s5s6;s5s11;s6s8s9;s7;s7s8s10;s1s14;s2s14;s16;s17;s3s18s19;s4s9s10;s11;s12;s12;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.438023 0.000000 5.384136 5.384224 0.000000 6.596980 6.593671 10.415782 0.000000 6.558885 6.073371 6.600099 7.301427 0.000000 5.460453 5.459769 7.319404 4.917582 2.429621 0.000000 2.983883 2.983996 5.876365 4.917599 6.072217 4.626239 0.000000 3.726815 3.726523 6.174123 4.389421 3.978395 2.313634 2.313678 0.000000 5.475176 5.472974 8.544526 2.604244 4.709305 2.313667 4.056439 2.399554 0.000000 4.373303 4.372171 7.945684 2.604083 6.184068 4.056405 2.313846 2.399635 2.399593 0.000000 5.250021 5.250742 6.180302 6.173397 1.439500 1.420437 4.756995 2.614177 3.596096 4.860403 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5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97479 1.00925 1.09461 0.92141 1.80003 1.79996 1.78834 0.22699 0.22732 0.22792 0.89472 0.89043 0.74677 0.86683 0.88237 0.62676 0.74383 1.22402 0.97479 1.00922 1.09418 0.92282 1.79990 1.80272 1.78571 0.22700 0.22708 0.22817 0.89311 0.92567 0.71284 0.86455 0.93833 0.57657 0.74382 1.22403 0.97452 1.00974 1.09165 0.92248 1.78686 1.79811 1.80371 0.22808 0.22759 0.22667 0.72742 0.86571 0.94199 0.60033 0.85563 0.93962 0.74385 1.22399 0.97500 1.00894 1.10520 0.89200 1.78655 1.80070 1.80091 0.22771 0.22654 0.22723 0.72716 0.90802 0.90214 0.56825 0.84820 0.91527 1.13265 0.85896 0.98021 0.92560 1.28129 0.98838 1.08424 0.42273 0.25914 0.27267 1.13229 0.85936 0.95192 0.86509 1.13093 1.05085 1.27377 0.26850 0.20487 0.43353 1.13221 0.85942 0.94216 0.88905 0.97698 1.20134 1.30434 0.10213 0.36417 0.43544 1.15961 0.83037 0.88416 0.69567 1.10331 0.96256 0.92357 0.22030 0.00713 0.31363 1.15968 0.83033 0.88973 0.71304 1.07307 0.98664 0.90010 0.12209 -0.02873 0.26789 1.15968 0.83034 0.88887 0.71466 0.90929 1.14680 0.90643 -0.16756 0.24391 0.27372 1.17434 0.81415 0.77570 0.46121 0.79101 0.78163 0.97537 0.07295 0.05837 0.12064 1.17430 0.81424 0.76914 0.57338 0.97539 0.78507 0.87577 0.18714 0.08563 0.09421 1.17434 0.81426 0.79277 0.21489 0.91348 0.82543 0.80640 0.16895 0.01032 0.16793 1.17424 0.81388 0.76831 0.20691 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-1324.0482 -649.2462 -9.7528 12.6658 64.5576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.94799999999987 AuxInfo=1/0/N:18,19,12,20,16,17,11,14,21,13,15,3,1,2,4,9,10,8,5,6,7/E:(1,2)(5,6)(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2/rA:26ClClClClOOON2N2N2CCC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;s5s6;s5s11;s6s8s9;s7;s7s8s10;s1s14;s2s14;s16;s17;s3s18s19;s4s9s10;s11;s12;s12;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551626 0.000000 5.550540 5.548407 0.000000 6.751139 6.648973 10.802661 0.000000 6.769533 6.620160 7.735161 7.393946 0.000000 5.702815 5.506259 8.004139 4.987422 2.413873 0.000000 3.031411 3.042603 6.029773 4.986577 6.373703 4.716521 0.000000 3.885721 3.737025 6.593554 4.493595 4.154995 2.358932 2.361796 0.000000 5.635886 5.482387 9.018302 2.682721 4.716935 2.306129 4.097149 2.428144 0.000000 4.447786 4.373660 8.185959 2.682807 6.334806 4.092439 2.305449 2.425132 2.427806 0.000000 5.538413 5.386501 6.963381 6.313491 1.449963 1.467375 4.927737 2.714511 3.649563 4.968058 0.000000 6.656943 5.379703 6.986406 7.252316 1.534229 2.525718 5.733902 3.690374 4.637392 5.923406 1.490792 0.000000 4.931542 4.760034 7.798916 3.927655 3.671230 1.365783 3.567379 1.366799 1.365419 2.727225 2.421644 3.482732 0.000000 2.781575 2.782639 4.618600 6.280837 6.104327 4.950884 1.416630 2.726282 4.966295 3.612577 4.732235 5.379411 4.091041 0.000000 3.607474 3.523671 6.887090 3.916689 5.507115 3.551221 1.383839 1.357598 2.714035 1.357605 4.070697 4.995274 2.285273 2.411595 0.000000 1.804673 4.092841 4.084525 7.103311 6.315568 5.461393 2.452781 3.459410 5.704205 4.502589 5.049053 5.836867 4.758195 1.412038 3.332039 0.000000 4.091905 1.805201 4.083404 7.060261 6.244859 5.371289 2.458094 3.385818 5.637366 4.469920 4.975515 5.227729 4.680043 1.411999 3.291616 2.429868 0.000000 2.780561 4.630548 2.781103 8.459356 6.656746 6.279755 3.747282 4.528500 6.882177 5.854659 5.567376 6.141948 5.799281 2.459803 4.619810 1.408104 2.825371 0.000000 4.629496 2.780092 2.779812 8.422061 6.588306 6.199811 3.750205 4.471054 6.825419 5.828559 5.499304 5.556218 5.733753 2.459162 4.589658 2.824860 1.407542 2.468987 0.000000 4.081396 4.081638 1.813103 9.015586 6.772530 6.590743 4.217441 4.922666 7.347692 6.382675 5.757061 5.992444 6.198366 2.805499 5.099538 2.413926 2.414037 1.408444 1.408670 0.000000 5.343932 5.227580 9.090303 1.794691 5.903998 3.507111 3.512506 2.698919 1.350528 1.355644 4.692627 5.672126 2.271255 4.673054 2.261666 5.500105 5.450082 6.807222 6.765621 7.326311 0.000000 4.595450 5.261372 6.202455 6.506245 2.191838 2.142987 4.448882 2.505055 3.957763 4.844787 1.094462 2.292147 2.653091 4.093693 3.794300 4.168260 4.498664 4.638190 4.941542 4.984589 4.802929 0.000000 6.744603 5.311061 6.231424 8.119097 2.228526 3.496808 5.969101 4.208755 5.542615 6.534393 2.250733 1.095044 4.301012 5.362664 5.461895 5.725373 5.020548 5.783996 5.075066 5.456934 6.466452 2.658988 0.000000 7.394379 5.438251 7.762402 7.062752 2.214237 2.704356 6.077855 4.027801 4.564443 6.000933 2.229935 1.095272 3.620274 5.888322 5.237687 6.543907 5.641269 6.946443 6.088749 6.716701 5.620314 3.190303 1.871762 0.000000 2.919535 5.722759 2.925813 9.177871 7.118143 6.915253 4.627139 5.318662 7.594440 6.639368 6.140315 6.785313 6.515670 3.449127 5.448326 2.178163 3.917583 1.092213 3.459282 2.185829 7.553151 5.128228 6.398618 7.674872 0.000000 5.721572 2.918829 2.922597 9.118074 7.006576 6.788276 4.631702 5.233326 7.504754 6.599472 6.032693 5.827027 6.413831 3.448565 5.403970 3.916932 2.177740 3.458777 1.092077 2.185390 7.487902 5.608186 5.230475 6.258666 4.362966 0.000000 0.2861983 0.1325295 0.1169213 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= 234 234 234 234 234 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 11628 NPrTT= 57743 LenC2= 9452 LenP2D= 28975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.00D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 232 233 233 233 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2650.51774189388 -2650.52951628047 -0.011774386590 -2650.83828700976 -0.308770729288 -2650.83016943593 0.008117573831 -2650.85436340656 -0.024193970636 -2650.86475000942 -0.010386602860 -2650.86489553514 -0.000145525715 -2650.86490892416 -0.000013389028 -2650.86491093667 -0.000002012502 -2650.86525306421 -0.000342127541 -2650.86525369081 -0.000000626600 -2650.86525323678 0.000000454027 -2650.86525396963 -0.000000732848 -2650.86525398627 -0.000000016646 -2650.86525398731 -0.000000001040 -2650.86525398741 -0.000000000099 -2650.86525398741 0.000000000004 -2650.86525399 17 2.643810960531e+03 -1.070783498519e+04 3.191793647526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428531. IVT= 212138 IEndB= 212138 NGot= 939524096 MDV= 431192578 LenX= 431192578 LenY= 431128633 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54510617e+00 1.06112425e-02 1.55116923e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.017919946 0.013639459 -0.029035667 -0.018201489 0.003420613 0.031955105 0.036449609 -0.019370425 -0.002973309 -0.036204810 0.017280052 0.002717087 -0.020393050 -0.039944105 -0.024046070 -0.022120643 0.000608779 -0.006790689 -0.032878310 0.025005938 0.003855343 0.008317413 -0.001465168 -0.000796863 -0.009958365 -0.009773872 -0.001765501 0.004768451 0.014581192 0.002386840 0.024068934 0.004885400 0.020311541 0.012899144 0.031468782 0.011337220 0.004078249 -0.026782043 -0.004435177 0.011545996 -0.009064862 -0.001326701 0.015290972 0.011294748 0.001987790 0.018615159 -0.010450179 0.016261198 0.018812703 -0.004660461 -0.018989276 0.007481558 -0.001088113 -0.012454337 0.007110280 -0.005173822 0.011514918 -0.027980029 0.014382914 0.002192990 0.014013518 -0.009315585 -0.001407451 -0.003623397 0.004665683 -0.009214009 0.011100962 -0.002766672 0.001023821 -0.007752867 -0.000946070 0.007767484 0.001227530 0.000379913 -0.003889584 0.001252429 -0.000812097 0.003813296 0.039944105 0.015443502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2650.89168074807 -2650.89168153719 -0.000000789122 -2650.89196169479 -0.000280157597 -2650.89196184827 -0.000000153479 -2650.89196206306 -0.000000214793 -2650.89196255484 -0.000000491776 -2650.89196257818 -0.000000023343 -2650.89196257869 -0.000000000509 -2650.89196257880 -0.000000000108 -2650.89196257884 -0.000000000043 -2650.89196258 10 2.642405077535e+03 -1.056329462978e+04 3.120603014573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428531. IVT= 212138 IEndB= 212138 NGot= 939524096 MDV= 431192578 LenX= 431192578 LenY= 431128633 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.745148 -100.743993 -100.739095 -100.731717 -18.864791 -18.853233 -18.815160 -14.061650 -14.056121 -14.055296 -10.085086 -10.082266 -10.064422 -10.043951 -10.029983 -10.018460 -10.018081 -10.014492 -9.983904 -9.968518 -9.968293 -9.223909 -9.222739 -9.218019 -9.210685 -7.050187 -7.049049 -7.044110 -7.036891 -7.035787 -7.035176 -7.034633 -7.033959 -7.029917 -7.029466 -7.023285 -7.021274 -1.070163 -1.059357 -1.010978 -0.981414 -0.890769 -0.881170 -0.868299 -0.834080 -0.827925 -0.798987 -0.778763 -0.727810 -0.716418 -0.685039 -0.659199 -0.642894 -0.605685 -0.603211 -0.592586 -0.567386 -0.553300 -0.529927 -0.505753 -0.485449 -0.481776 -0.467402 -0.450301 -0.438642 -0.436595 -0.431621 -0.420610 -0.411936 -0.399908 -0.395788 -0.388171 -0.381840 -0.377198 -0.360712 -0.352581 -0.351665 -0.342859 -0.328528 -0.309602 -0.308336 -0.299890 -0.298378 -0.296791 -0.295192 -0.286203 -0.276814 -0.272268 -0.262252 -0.261460 -0.258019 -0.254163 -0.113356 -0.104939 -0.093652 -0.092746 -0.087627 -0.037211 -0.029679 -0.026775 -0.012513 0.020043 0.034413 0.038223 0.038756 0.050817 0.075767 0.084353 0.101143 0.119183 0.121974 0.139931 0.149866 0.154226 0.158248 0.161313 0.183482 0.192958 0.199578 0.210192 0.215057 0.225867 0.233319 0.238777 0.247943 0.261419 0.268452 0.273442 0.285716 0.287346 0.300644 0.301569 0.304863 0.314106 0.316265 0.325541 0.334274 0.337632 0.344306 0.347227 0.357355 0.359752 0.362701 0.365363 0.373903 0.379253 0.392811 0.396647 0.407629 0.413804 0.424151 0.449865 0.461092 0.486293 0.493862 0.501874 0.511231 0.530983 0.540487 0.550106 0.553684 0.572353 0.580377 0.588042 0.599149 0.606212 0.618241 0.624175 0.635184 0.654073 0.659063 0.672370 0.676129 0.682876 0.699913 0.712731 0.717497 0.720147 0.735836 0.742332 0.744961 0.761636 0.772587 0.778375 0.796748 0.797470 0.827680 0.842061 0.855038 0.865355 0.881728 0.887501 0.911402 0.932445 0.936057 0.951737 0.986279 0.999075 1.028008 1.044848 1.080046 1.110187 1.147601 1.155255 1.180349 1.204318 1.230356 1.237760 1.330331 1.339803 1.383838 1.426870 1.606112 1.679632 1.752321 5.836252 5.844293 5.849919 5.850656 5.865525 5.868243 5.870174 5.874770 5.879024 5.880108 5.886612 5.894333 8.714300 8.805172 8.835443 8.852734 22.209255 22.337028 22.342752 22.380172 22.393190 22.461136 22.513348 22.524551 22.592419 22.618410 22.724695 31.431571 31.476769 31.482680 41.458461 41.478242 41.507246 217.603579 217.711004 217.746624 217.768535 137.016847 137.016853 137.016870 137.016751 29.114478 29.114585 29.117339 22.044421 22.044590 22.044661 15.957063 15.956720 15.956814 15.958935 15.955442 15.955204 15.955371 15.956593 15.957131 15.953894 15.954030 21.398504 21.398514 21.398203 21.398123 20.478792 20.478772 20.478780 20.478237 20.498108 20.498438 20.498096 20.498534 20.497856 20.497987 20.496970 20.499227 2.362879 2.475443 2.281958 2.178713 2.170101 2.107414 1.993349 2.526672 2.579629 2.792087 2.723570 2.183977 2.124517 2.184035 2.186712 1.926940 1.856511 1.841229 2.138975 1.770030 1.698273 1.684834 1.413724 1.505720 1.834966 1.422024 1.934517 1.978113 1.721371 1.626289 1.539954 1.809821 1.909366 1.935399 1.826429 1.935854 1.680563 2.132150 1.750952 2.079403 2.034031 2.017493 2.421022 2.386516 2.316941 2.402292 2.294533 2.357950 2.268995 2.160702 2.046456 1.806949 2.131125 2.096326 2.079010 2.071277 2.108326 1.650002 1.842843 2.740333 3.069459 2.881239 2.790889 2.141355 2.398886 2.321253 2.521666 2.208318 2.787300 1.545481 1.969648 1.497044 2.129385 1.561796 2.137536 1.912511 1.347881 1.632896 1.389630 2.168328 2.383322 1.212632 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74385 1.22399 0.97507 1.00951 1.09644 0.92484 1.79889 1.80101 1.78713 0.22731 0.22755 0.22840 0.87744 0.90009 0.72622 0.86542 0.92333 0.64563 0.74385 1.22399 0.97507 1.00948 1.09589 0.92596 1.79862 1.80272 1.78572 0.22734 0.22738 0.22856 0.87380 0.92223 0.70772 0.86136 0.95437 0.62306 0.74384 1.22400 0.97480 1.01010 1.09281 0.92758 1.78373 1.79995 1.80358 0.22873 0.22783 0.22699 0.68213 0.88440 0.93670 0.58969 0.91739 0.95915 0.74387 1.22396 0.97524 1.00931 1.10377 0.90296 1.78611 1.79955 1.80121 0.22825 0.22704 0.22756 0.71497 0.88837 0.90196 0.61545 0.85652 0.93816 1.13277 0.85885 0.98681 0.94500 1.29017 0.97512 1.03860 0.45640 0.25902 0.30332 1.13237 0.85928 0.95734 0.87452 1.13604 1.02976 1.26703 0.30387 0.17689 0.44128 1.13230 0.85934 0.94762 0.90055 0.96164 1.18187 1.30494 0.12084 0.36644 0.43640 1.15965 0.83039 0.88138 0.71565 1.08702 0.95499 0.92303 0.22377 0.01802 0.32665 1.15974 0.83029 0.89218 0.72855 1.06829 0.97454 0.89382 0.14119 -0.04261 0.27884 1.15974 0.83030 0.89131 0.73218 0.89797 1.14150 0.89899 -0.15945 0.24705 0.28064 1.17447 0.81412 0.78489 0.47527 0.78609 0.78083 0.94561 0.07781 0.02255 0.10731 1.17443 0.81423 0.77100 0.60253 0.96360 0.81466 0.81145 0.19304 0.10580 0.08835 1.17439 0.81428 0.79352 0.22715 0.89792 0.82619 0.79883 0.16688 -0.00127 0.17481 1.17433 0.81396 0.76516 0.25992 0.77638 0.85154 0.93048 -0.00763 0.12720 -0.32931 1.17440 0.81429 0.79331 0.22536 0.84571 0.87116 0.79972 0.00519 0.19446 0.17990 1.17444 0.81390 0.74261 0.71339 0.90189 0.83967 0.81028 0.06716 0.22824 -0.03691 1.17444 0.81390 0.74280 0.71017 0.89977 0.85249 0.79942 0.06488 0.22980 -0.04249 1.17434 0.81407 0.75150 0.51779 0.88394 0.80293 0.94208 0.04603 0.18130 0.11006 1.17434 0.81407 0.75132 0.51779 0.88328 0.80955 0.93663 0.04375 0.19948 0.09731 1.17448 0.81401 0.74986 0.65622 0.77335 0.82018 0.94580 -0.01089 0.20843 -0.03106 1.17442 0.81425 0.77358 0.50459 0.85789 0.88034 0.78857 0.07484 0.22665 0.21971 0.50971 0.22581 0.51128 0.24469 0.50908 0.23818 0.50487 0.20447 0.50514 0.20503 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl Cl O O O N N N C C C C C C C C C C C H H H H H 0.017880 0.012882 -0.013423 0.055748 -0.246059 -0.178368 -0.211941 -0.120552 0.075168 0.079765 0.031048 -0.339067 0.127311 0.637983 0.096495 -0.254674 -0.245181 -0.224033 -0.227518 -0.100381 -0.314832 0.264477 0.244034 0.252739 0.290663 0.289837 0.00000 1.94141445e+00 -4.11981433e-01 4.35753473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9346 -1.0472 1.1076 5.1646 -157.1744 -162.3810 -139.9075 -4.5212 -1.6150 -8.4365 -4.0201 -9.2267 13.2468 -4.5212 -1.6150 -8.4365 -20.4474 -76.9572 0.5317 14.3695 -10.9485 3.4204 -15.3914 -38.5452 31.1840 5.7328 -7812.1575 -3186.3118 -1495.0822 -96.5151 47.5388 -95.2981 -98.1928 52.0416 35.4963 -1807.7127 -1433.0034 -715.6138 -9.2570 -4.4547 2.5910 0 -2650.8919626 9.194E-9 5.502E-5 -2.9888338,-6.8598375,9.8486713,-3.3614348,-1.200744,-6.272335 C01 [X(C11H5Cl4N3O3)] 1.9414144 -0.4119814 0.4357535 @ 0.000012726 0.000003455 0.000021102 0.000003421 0.000025069 -0.000014994 -0.000019025 0.000011394 0.000006448 -0.000013369 0.000002677 0.000003893 -0.000012642 0.000014017 0.000002185 -0.000068861 0.000062663 0.000132329 -0.000038261 -0.000055915 0.000076673 0.000037179 0.000042930 0.000001623 -0.000022085 -0.000078742 0.000030758 0.000093736 0.000071007 0.000018253 0.000039091 -0.000197315 -0.000153206 0.000041174 0.000066191 0.000069214 -0.000022514 -0.000078081 -0.000051432 -0.000019670 0.000077217 -0.000012093 0.000006996 0.000020042 -0.000047639 0.000003799 0.000000475 -0.000130965 -0.000017554 -0.000036156 0.000123747 -0.000035815 0.000004247 0.000008836 -0.000020246 0.000009583 -0.000011397 0.000092727 -0.000030432 0.000008528 -0.000068114 0.000030057 -0.000058789 0.000045679 0.000061264 0.000056150 0.000045862 -0.000003060 -0.000058118 -0.000085705 -0.000008883 -0.000023211 0.000013938 -0.000002781 -0.000022090 0.000007531 -0.000010925 0.000024195 363.94799999999987 AuxInfo=1/0/N:18,19,12,20,16,17,11,14,21,13,15,3,1,2,4,9,10,8,5,6,7/E:(1,2)(5,6)(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2/rA:26ClClClClOOON2N2N2CCC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;s5s6;s5s11;s6s8s9;s7;s7s8s10;s1s14;s2s14;s16;s17;s3s18s19;s4s9s10;s11;s12;s12;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000086206 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H5Cl4N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.94799999999987 0 1 AuxInfo=1/0/N:18,19,12,20,16,17,11,14,21,13,15,3,1,2,4,9,10,8,5,6,7/E:(1,2)(5,6)(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2/rA:26ClClClClOOON2N2N2CCC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;s5s6;s5s11;s6s8s9;s7;s7s8s10;s1s14;s2s14;s16;s17;s3s18s19;s4s9s10;s11;s12;s12;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29348.inp" -scrdir="/scratch/" chk=000086206-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 000086206 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 35 35 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000060 0.111437 0.033718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.244297e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2149.3945781201 252 572 252 92 92 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.94799999999987 AuxInfo=1/0/N:18,19,12,20,16,17,11,14,21,13,15,3,1,2,4,9,10,8,5,6,7/E:(1,2)(5,6)(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2/rA:26ClClClClOOON2N2N2CCC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;s5s6;s5s11;s6s8s9;s7;s7s8s10;s1s14;s2s14;s16;s17;s3s18s19;s4s9s10;s11;s12;s12;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551626 0.000000 5.550540 5.548407 0.000000 6.751139 6.648973 10.802661 0.000000 6.769533 6.620160 7.735162 7.393945 0.000000 5.702815 5.506259 8.004139 4.987422 2.413873 0.000000 3.031411 3.042603 6.029773 4.986577 6.373703 4.716521 0.000000 3.885720 3.737024 6.593554 4.493595 4.154995 2.358933 2.361795 0.000000 5.635886 5.482387 9.018302 2.682721 4.716935 2.306129 4.097149 2.428144 0.000000 4.447786 4.373660 8.185960 2.682806 6.334806 4.092439 2.305449 2.425133 2.427806 0.000000 5.538413 5.386501 6.963381 6.313491 1.449963 1.467375 4.927738 2.714512 3.649562 4.968059 0.000000 6.656943 5.379703 6.986407 7.252316 1.534229 2.525718 5.733902 3.690374 4.637392 5.923407 1.490792 0.000000 4.931542 4.760034 7.798917 3.927654 3.671231 1.365783 3.567379 1.366799 1.365418 2.727225 2.421645 3.482733 0.000000 2.781575 2.782639 4.618601 6.280836 6.104327 4.950884 1.416629 2.726282 4.966294 3.612577 4.732235 5.379411 4.091041 0.000000 3.607474 3.523672 6.887091 3.916688 5.507115 3.551221 1.383839 1.357598 2.714034 1.357606 4.070698 4.995275 2.285273 2.411596 0.000000 1.804672 4.092841 4.084526 7.103311 6.315568 5.461393 2.452781 3.459409 5.704205 4.502589 5.049053 5.836867 4.758195 1.412038 3.332039 0.000000 4.091905 1.805201 4.083405 7.060261 6.244858 5.371289 2.458093 3.385818 5.637366 4.469921 4.975515 5.227729 4.680044 1.412000 3.291617 2.429868 0.000000 2.780561 4.630548 2.781104 8.459356 6.656746 6.279755 3.747281 4.528499 6.882176 5.854659 5.567376 6.141947 5.799281 2.459803 4.619810 1.408104 2.825371 0.000000 4.629496 2.780092 2.779812 8.422060 6.588307 6.199812 3.750204 4.471054 6.825418 5.828560 5.499305 5.556218 5.733754 2.459162 4.589658 2.824860 1.407542 2.468987 0.000000 4.081396 4.081638 1.813103 9.015586 6.772530 6.590744 4.217441 4.922666 7.347692 6.382676 5.757062 5.992444 6.198367 2.805500 5.099539 2.413927 2.414037 1.408445 1.408670 0.000000 5.343933 5.227580 9.090304 1.794691 5.903997 3.507111 3.512506 2.698920 1.350528 1.355644 4.692627 5.672126 2.271254 4.673054 2.261666 5.500105 5.450083 6.807222 6.765621 7.326312 0.000000 4.595449 5.261371 6.202455 6.506244 2.191838 2.142987 4.448882 2.505055 3.957762 4.844786 1.094462 2.292147 2.653091 4.093693 3.794300 4.168260 4.498664 4.638190 4.941543 4.984589 4.802928 0.000000 6.744603 5.311061 6.231423 8.119097 2.228526 3.496808 5.969101 4.208755 5.542614 6.534394 2.250733 1.095044 4.301012 5.362664 5.461895 5.725373 5.020547 5.783995 5.075066 5.456933 6.466452 2.658988 0.000000 7.394379 5.438251 7.762402 7.062751 2.214237 2.704357 6.077856 4.027802 4.564442 6.000934 2.229936 1.095272 3.620275 5.888322 5.237688 6.543908 5.641269 6.946443 6.088750 6.716702 5.620314 3.190303 1.871763 0.000000 2.919535 5.722759 2.925814 9.177870 7.118143 6.915253 4.627138 5.318661 7.594440 6.639369 6.140315 6.785313 6.515670 3.449127 5.448326 2.178163 3.917583 1.092213 3.459283 2.185830 7.553151 5.128228 6.398618 7.674873 0.000000 5.721571 2.918829 2.922596 9.118073 7.006575 6.788275 4.631702 5.233325 7.504753 6.599472 6.032692 5.827027 6.413831 3.448565 5.403970 3.916932 2.177740 3.458777 1.092077 2.185390 7.487902 5.608185 5.230474 6.258666 4.362966 0.000000 C11H5Cl4N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.94799999999987 AuxInfo=1/0/N:18,19,12,20,16,17,11,14,21,13,15,3,1,2,4,9,10,8,5,6,7/E:(1,2)(5,6)(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2/rA:26ClClClClOOON2N2N2CCC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;s5s6;s5s11;s6s8s9;s7;s7s8s10;s1s14;s2s14;s16;s17;s3s18s19;s4s9s10;s11;s12;s12;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2861983 0.1325295 0.1169213 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= 11628 NPrTT= 57743 LenC2= 9452 LenP2D= 28975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.00D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 232 232 233 233 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2650.57235141167 -2650.55454733164 0.017804080028 -2650.85181163881 -0.297264307170 -2650.82655598845 0.025255650356 -2650.88009874172 -0.053542753272 -2650.89144023424 -0.011341492512 -2650.89171629568 -0.000276061447 -2650.89173900209 -0.000022706409 -2650.89174251912 -0.000003517030 -2650.89197925659 -0.000236737467 -2650.89197975296 -0.000000496369 -2650.89197931741 0.000000435544 -2650.89198002367 -0.000000706261 -2650.89198004476 -0.000000021087 -2650.89198004579 -0.000000001028 -2650.89198004584 -0.000000000055 -2650.89198004585 -0.000000000007 -2650.89198005 17 2.642404991148e+03 -1.056329445974e+04 3.120602910428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428935. IVT= 212542 IEndB= 212542 NGot= 939524096 MDV= 431192174 LenX= 431192174 LenY= 431128229 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= 31878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516224598. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.82D-14 1.23D-09 XBig12= 4.49D+02 8.14D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.82D-14 1.23D-09 XBig12= 1.74D+02 2.25D+00. 78 vectors produced by pass 2 Test12= 1.82D-14 1.23D-09 XBig12= 1.03D+00 1.42D-01. 78 vectors produced by pass 3 Test12= 1.82D-14 1.23D-09 XBig12= 2.29D-03 4.71D-03. 76 vectors produced by pass 4 Test12= 1.82D-14 1.23D-09 XBig12= 8.00D-07 7.41D-05. 29 vectors produced by pass 5 Test12= 1.82D-14 1.23D-09 XBig12= 1.36D-10 1.20D-06. 3 vectors produced by pass 6 Test12= 1.82D-14 1.23D-09 XBig12= 4.87D-14 2.63D-08. 2 vectors produced by pass 7 Test12= 1.82D-14 1.23D-09 XBig12= 1.61D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 422 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.563 -39.903 159.722 4.914 8.254 155.551 446.484 -78.418 301.945 9.079 10.256 304.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2154.500S 2017-06-13T21:59:52.000+02:00 -100.74514 -100.74400 -100.73910 -100.73172 -18.86479 -18.85323 -18.81517 -14.06165 -14.05612 -14.05529 -10.08509 -10.08227 -10.06442 -10.04395 -10.02999 -10.01846 -10.01809 -10.01449 -9.98391 -9.96851 -9.96830 -9.22391 -9.22274 -9.21802 -9.21069 -7.05018 -7.04905 -7.04411 -7.03689 -7.03578 -7.03517 -7.03464 -7.03396 -7.02992 -7.02947 -7.02329 -7.02127 -1.07016 -1.05936 -1.01098 -0.98142 -0.89077 -0.88117 -0.86830 -0.83408 -0.82793 -0.79899 -0.77876 -0.72781 -0.71642 -0.68504 -0.65920 -0.64289 -0.60568 -0.60321 -0.59259 -0.56739 -0.55330 -0.52993 -0.50575 -0.48545 -0.48178 -0.46740 -0.45030 -0.43864 -0.43660 -0.43162 -0.42061 -0.41194 -0.39991 -0.39579 -0.38817 -0.38184 -0.37720 -0.36071 -0.35258 -0.35167 -0.34286 -0.32853 -0.30960 -0.30834 -0.29989 -0.29838 -0.29679 -0.29519 -0.28620 -0.27681 -0.27227 -0.26225 -0.26146 -0.25802 -0.25416 -0.11336 -0.10494 -0.09365 -0.09275 -0.08763 -0.03721 -0.02968 -0.02678 -0.01251 0.02004 0.03442 0.03822 0.03876 0.05082 0.07577 0.08434 0.10114 0.11918 0.12198 0.13993 0.14986 0.15421 0.15822 0.16132 0.18348 0.19296 0.19951 0.21019 0.21507 0.22585 0.23331 0.23878 0.24794 0.26142 0.26844 0.27342 0.28571 0.28735 0.30065 0.30155 0.30487 0.31410 0.31626 0.32555 0.33427 0.33762 0.34431 0.34723 0.35735 0.35974 0.36270 0.36536 0.37389 0.37923 0.39277 0.39664 0.40765 0.41382 0.42414 0.44985 0.46109 0.48629 0.49384 0.50187 0.51124 0.53098 0.54048 0.55010 0.55369 0.57232 0.58037 0.58804 0.59914 0.60620 0.61824 0.62417 0.63519 0.65407 0.65907 0.67237 0.67614 0.68286 0.69990 0.71273 0.71749 0.72014 0.73584 0.74231 0.74494 0.76162 0.77257 0.77836 0.79675 0.79747 0.82767 0.84206 0.85504 0.86535 0.88172 0.88750 0.91139 0.93246 0.93603 0.95170 0.98626 0.99909 1.02800 1.04486 1.08005 1.11019 1.14761 1.15525 1.18035 1.20433 1.23036 1.23776 1.33028 1.33979 1.38385 1.42686 1.60611 1.67959 1.75233 5.83625 5.84428 5.84991 5.85065 5.86552 5.86824 5.87018 5.87476 5.87902 5.88011 5.88662 5.89434 8.71430 8.80517 8.83545 8.85273 22.20925 22.33702 22.34275 22.38017 22.39319 22.46114 22.51335 22.52455 22.59242 22.61841 22.72469 31.43157 31.47677 31.48268 41.45846 41.47824 41.50725 217.60358 217.71100 217.74662 217.76853 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl Cl O O O N N N C C C C C C C C C C C H H H H H 0.017986 0.012841 -0.013410 0.055735 -0.246057 -0.178338 -0.211985 -0.120573 0.075168 0.079811 0.031083 -0.339055 0.127164 0.637974 0.096647 -0.254818 -0.245186 -0.223985 -0.227503 -0.100412 -0.314802 0.264464 0.244039 0.252729 0.290640 0.289844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O O O N N N C C C C C C C C C C C 0.017986 0.012841 -0.013410 0.055735 -0.246057 -0.178338 -0.211985 -0.120573 0.075168 0.079811 0.295547 0.157712 0.127164 0.637974 0.096647 -0.254818 -0.245186 0.066655 0.062341 -0.100412 -0.314802 0.00000 -1.93683310e+00 4.24436508e-01 4.44005157e-01 2.59563261e+02 -3.99029320e+01 1.59721508e+02 4.91378615e+00 8.25372420e+00 1.55551478e+02 -8.7841 -3.3274 0.0014 0.0025 0.0027 3.4099 5.9667 10.9792 20.2473 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.5565 9.7799 20.1397 28.7077 60.4324 70.0430 120.8581 142.2559 145.7445 150.7159 170.4524 176.8026 187.1900 196.5481 200.7822 280.5760 290.2548 313.1074 342.9411 350.9124 395.2222 408.8073 409.7068 470.8842 505.2902 507.4526 541.8603 544.6114 617.8073 628.1607 646.7343 688.1112 697.9589 726.7664 739.1855 762.6926 775.0319 788.1750 815.9252 854.7227 862.5051 880.0685 885.5088 926.8155 1002.0593 1011.2347 1034.0266 1049.2929 1084.5078 1104.1665 1105.3411 1187.1499 1203.8977 1225.5168 1236.0254 1244.5487 1291.0325 1340.6100 1357.5071 1371.3716 1397.5883 1420.5889 1449.5859 1459.9674 1475.6138 1566.6350 1575.7269 3086.0769 3147.2647 3188.3421 3189.7174 3205.7247 4.7030 11.3104 12.5577 15.4407 6.3532 9.4641 10.6496 13.9865 14.2212 15.4542 14.3170 19.7607 10.3414 4.8999 18.3273 11.7757 15.0755 8.8911 9.8757 30.4866 12.1845 7.8320 4.4867 8.4857 8.3841 5.0730 7.0667 5.4721 6.2666 8.9614 12.3299 12.2740 9.8092 5.2656 9.6336 11.3018 4.6476 12.2950 6.9496 1.4401 1.3632 4.7145 11.8917 4.2194 3.3025 1.7264 2.0395 3.7704 1.3270 1.4778 2.4770 1.4562 6.9798 5.0587 10.8641 1.7994 6.3219 2.2150 6.0512 4.9183 6.4992 4.0299 8.0465 1.3541 5.6771 9.6431 8.5954 1.0522 1.0935 1.0934 1.0942 1.1206 0.0002 0.0006 0.0030 0.0075 0.0137 0.0274 0.0917 0.1668 0.1780 0.2068 0.2451 0.3639 0.2135 0.1115 0.4353 0.5462 0.7483 0.5136 0.6843 2.2119 1.1213 0.7712 0.4437 1.1086 1.2612 0.7697 1.2225 0.9563 1.4093 2.0834 3.0385 3.4242 2.8154 1.6386 3.1013 3.8734 1.6448 4.5001 2.7259 0.6199 0.5975 2.1514 5.4939 2.1355 1.9538 1.0401 1.2848 2.4458 0.9196 1.0615 1.7830 1.2091 5.9603 4.4764 9.7791 1.6421 6.2082 2.3454 6.5701 5.4497 7.4795 4.7917 9.9620 1.7006 7.2833 13.9445 12.5741 5.9040 6.3819 6.5486 6.5593 6.7851 3.9051 0.4612 0.5096 0.4456 1.3197 2.3266 2.0159 0.3508 0.2455 0.9163 0.2747 0.0900 0.5688 0.0075 0.2243 3.8662 1.5402 0.6686 0.1003 0.0686 20.8990 3.4051 4.3451 3.9761 1.4385 0.0284 6.0174 7.8748 5.5510 15.6006 1.3604 0.0953 5.6872 14.3569 33.9430 66.8418 40.0412 18.6745 103.5485 37.8957 0.5476 109.2713 3.6138 136.2583 26.2172 47.6059 172.3384 86.9274 10.0806 10.7705 86.6724 4.5321 214.7298 12.2652 164.6352 6.3404 495.7226 154.9720 12.4539 25.3902 12.6505 659.1175 444.7359 140.6801 523.0878 71.5636 79.4393 8.5658 4.6529 3.9514 1.5196 9.1182 17 17 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.01 0.06 -0.02 -0.02 -0.10 0.02 -0.01 -0.03 0.02 -0.01 0.00 0.00 0.04 -0.03 -0.27 -0.01 0.01 0.08 -0.01 -0.02 -0.01 -0.01 -0.01 0.03 -0.02 0.00 0.04 -0.01 -0.01 0.00 0.00 0.04 0.08 0.20 0.32 -0.08 -0.02 0.00 0.05 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.02 -0.06 0.01 0.00 0.01 0.00 -0.02 -0.06 0.02 -0.01 -0.03 0.01 -0.01 0.00 0.01 -0.11 -0.07 0.32 0.23 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