Gaussian 09 GINC-KIMIK2023 CBGUSER 000221505 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 171.55939999999998 0 1 AuxInfo=1/0/N:12,10,11,4,8,9,7,3,5,6,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2956.inp" -scrdir="/scratch/" chk=000221505.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 000221505 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 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 7 3 5 4 13 14 7 15 16 6 17 18 8 9 19 20 10 21 11 22 12 23 12 24 25 1.7986 1.45 1.4489 1.5306 1.1036 1.1036 1.5164 1.11 1.114 1.5055 1.1072 1.1062 1.4009 1.4037 1.1063 1.1062 1.3976 1.0921 1.397 1.0875 1.3982 1.0886 1.3991 1.0886 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 3 2 2 2 4 4 13 3 3 3 7 7 15 2 2 2 6 6 17 5 5 8 1 1 1 4 4 19 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 4 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 8 9 9 4 19 20 19 20 20 10 21 21 11 22 22 12 23 23 12 24 24 11 25 25 113.1897 102.9547 108.9202 109.8855 112.7074 112.2881 109.8315 111.8129 109.5906 108.8968 110.9454 110.2343 105.1295 106.4649 108.8783 108.6985 111.0867 111.7328 109.8589 121.1595 118.8599 119.9779 109.0991 107.088 107.2805 112.6163 111.9562 108.5506 119.9209 119.3482 120.7305 119.7974 120.3933 119.8093 120.1795 119.8043 120.0162 120.2448 119.8214 119.9337 119.8793 120.0914 120.0293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 5 5 5 3 3 3 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 2 2 17 17 18 18 5 5 9 9 5 5 8 8 6 6 21 21 6 6 22 22 8 8 23 23 9 9 24 24 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 13 14 6 17 18 7 15 16 7 15 16 7 15 16 1 19 20 1 19 20 1 19 20 8 9 8 9 8 9 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 -174.878 65.282 -55.0729 179.358 59.5196 -60.1341 -158.206 78.3482 -36.1492 -41.0164 -164.4622 81.0404 83.6625 -39.7833 -154.2806 -57.0174 61.7408 -175.6068 65.6598 -175.582 -52.9296 -178.3037 -59.5456 63.1069 -11.1259 169.4807 107.2707 -72.1227 -129.6603 50.9463 -179.4501 0.79 -0.0635 -179.8233 179.3318 -0.6783 -0.0689 179.9209 0.1488 -179.8926 179.9053 -0.1361 0.1166 -179.9366 -179.8733 0.0735 -0.1014 179.9194 179.9401 -0.0391 -0.0318 179.9474 -179.9785 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4696 LenP2D= 15686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.97D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00214 0.00484 0.00664 0.01028 0.01514 0.02039 0.02086 0.02102 0.02106 0.02112 0.02115 0.02117 0.02127 0.03507 0.04718 0.04978 0.05495 0.05703 0.05891 0.06288 0.07474 0.08762 0.10920 0.11675 0.12345 0.13356 0.13926 0.15276 0.15992 0.16000 0.16001 0.16001 0.16004 0.16035 0.19595 0.21986 0.22001 0.22039 0.22159 0.22793 0.23381 0.23974 0.25021 0.28469 0.29778 0.31428 0.32225 0.32586 0.32875 0.32966 0.33005 0.33011 0.33222 0.33320 0.34424 0.34973 0.34994 0.35068 0.35090 0.36165 0.38297 0.41247 0.41676 0.44810 0.45358 0.45881 0.45949 0.48737 RFO step: Lambda=-1.87338583D-08. 1 2 0.00100694 0.00000077 0.00000044 0.00000011 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 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 A43 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 D53 D54 3.59476 2.76993 2.76363 2.89595 2.10603 2.09917 2.88383 2.08714 2.09680 2.87192 2.10609 2.10584 2.67330 2.68006 2.08135 2.07808 2.67319 2.06595 2.66805 2.07504 2.67072 2.07143 2.67420 2.07108 2.07086 1.95932 1.86245 1.92191 1.92810 1.93191 1.93165 1.88824 1.98764 1.91051 1.88905 1.92721 1.87738 1.86759 1.91603 1.91366 1.91731 1.92259 1.92185 1.87196 2.12043 2.08160 2.08114 1.94395 1.82792 1.82530 1.97135 1.95814 1.92745 2.09788 2.07255 2.11276 2.10386 2.09230 2.08702 2.10179 2.08799 2.09340 2.09579 2.09148 2.09591 2.08591 2.09979 2.09749 -3.09640 1.08912 -0.99557 3.13004 1.01566 -1.03736 -3.02939 1.08716 -0.94260 -0.93816 -3.10480 1.14863 1.15524 -1.01139 -3.04115 -1.11187 0.93956 3.13183 1.04575 3.09718 -0.99374 3.07793 -1.15382 1.03845 -0.06321 3.08471 2.04578 -1.08948 -2.17626 0.97167 -3.13424 0.00817 0.00102 -3.13975 3.13323 -0.00806 -0.00218 3.13972 0.00065 -3.14110 3.14141 -0.00034 0.00166 -3.14123 -3.14024 0.00005 -0.00119 3.14120 3.14057 -0.00023 0.00003 3.14083 -3.14026 0.00054 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 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 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 -0.00008 0.00004 0.00006 -0.00002 0.00001 -0.00018 0.00004 0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00013 -0.00003 0.00006 0.00008 0.00007 -0.00017 0.00000 0.00009 -0.00014 0.00004 0.00005 0.00019 -0.00024 -0.00001 -0.00010 0.00006 -0.00001 -0.00001 0.00007 -0.00003 0.00002 0.00001 -0.00015 -0.00015 -0.00014 0.00019 0.00020 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00171 0.00161 0.00153 -0.00002 0.00006 0.00000 -0.00050 -0.00052 -0.00018 -0.00041 -0.00043 -0.00009 -0.00048 -0.00050 -0.00016 0.00030 0.00013 0.00045 0.00023 0.00006 0.00037 0.00008 -0.00009 0.00022 -0.00136 -0.00124 -0.00150 -0.00138 -0.00143 -0.00130 0.00011 0.00019 -0.00001 0.00006 -0.00012 -0.00011 0.00000 0.00001 0.00002 0.00000 -0.00006 -0.00008 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00012 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00005 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00007 0.00009 0.00000 -0.00002 0.00003 0.00008 -0.00009 0.00000 0.00005 -0.00004 0.00000 0.00003 -0.00004 -0.00003 0.00003 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00005 0.00005 -0.00003 0.00005 -0.00005 -0.00008 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00040 0.00045 0.00041 -0.00004 -0.00007 -0.00004 -0.00020 -0.00026 -0.00021 -0.00031 -0.00037 -0.00031 -0.00028 -0.00033 -0.00028 -0.00014 0.00000 -0.00010 -0.00015 -0.00002 -0.00012 -0.00015 -0.00002 -0.00012 0.00031 0.00032 0.00030 0.00030 0.00033 0.00034 0.00006 0.00004 0.00006 0.00004 -0.00006 -0.00004 -0.00005 -0.00004 -0.00005 0.00001 -0.00003 0.00003 0.00004 -0.00002 0.00002 -0.00003 0.00004 0.00006 -0.00002 0.00000 -0.00003 -0.00005 0.00003 0.00000 0.00036 -0.00012 0.00005 0.00008 -0.00004 0.00001 -0.00013 0.00005 0.00002 0.00004 -0.00002 -0.00005 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00014 -0.00006 -0.00002 0.00016 0.00007 -0.00019 0.00003 0.00016 -0.00022 0.00003 0.00010 0.00015 -0.00024 0.00001 -0.00014 0.00003 0.00002 -0.00001 0.00008 0.00001 -0.00001 0.00000 -0.00010 -0.00010 -0.00017 0.00024 0.00015 -0.00008 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00211 0.00207 0.00194 -0.00006 -0.00001 -0.00004 -0.00070 -0.00078 -0.00039 -0.00072 -0.00080 -0.00041 -0.00076 -0.00083 -0.00045 0.00017 0.00014 0.00035 0.00007 0.00004 0.00026 -0.00008 -0.00011 0.00011 -0.00105 -0.00092 -0.00121 -0.00108 -0.00110 -0.00097 0.00018 0.00023 0.00004 0.00010 -0.00018 -0.00016 -0.00005 -0.00003 -0.00003 0.00001 -0.00009 -0.00005 0.00004 0.00000 0.00002 -0.00002 0.00002 0.00005 -0.00002 0.00001 -0.00002 -0.00006 0.00001 -0.00002 3.59512 2.76981 2.76367 2.89603 2.10599 2.09917 2.88370 2.08719 2.09681 2.87195 2.10607 2.10579 2.67332 2.68004 2.08135 2.07809 2.67316 2.06594 2.66807 2.07503 2.67074 2.07143 2.67417 2.07107 2.07086 1.95947 1.86239 1.92190 1.92826 1.93198 1.93145 1.88827 1.98780 1.91029 1.88908 1.92731 1.87753 1.86735 1.91605 1.91351 1.91734 1.92262 1.92185 1.87204 2.12044 2.08159 2.08114 1.94385 1.82782 1.82513 1.97159 1.95829 1.92737 2.09788 2.07256 2.11275 2.10386 2.09229 2.08704 2.10178 2.08803 2.09337 2.09579 2.09150 2.09590 2.08592 2.09977 2.09749 -3.09429 1.09119 -0.99364 3.12997 1.01566 -1.03741 -3.03009 1.08638 -0.94299 -0.93888 -3.10560 1.14822 1.15449 -1.01223 -3.04160 -1.11170 0.93970 3.13218 1.04582 3.09722 -0.99348 3.07786 -1.15393 1.03856 -0.06426 3.08379 2.04457 -1.09056 -2.17736 0.97070 -3.13407 0.00840 0.00107 -3.13965 3.13305 -0.00821 -0.00223 3.13969 0.00062 -3.14109 3.14132 -0.00040 0.00170 -3.14123 -3.14022 0.00004 -0.00116 3.14125 3.14055 -0.00022 0.00001 3.14078 -3.14024 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.004062 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.744942e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 7 3 5 4 13 14 7 15 16 6 17 18 8 9 19 20 10 21 11 22 12 23 12 24 25 1.9023 1.4658 1.4624 1.5325 1.1145 1.1108 1.5261 1.1045 1.1096 1.5198 1.1145 1.1144 1.4147 1.4182 1.1014 1.0997 1.4146 1.0933 1.4119 1.0981 1.4133 1.0962 1.4151 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 2 2 2 4 4 13 3 3 3 7 7 15 2 2 2 6 6 17 5 5 8 1 1 1 4 4 19 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 4 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 8 9 9 4 19 20 19 20 20 10 21 21 11 22 22 12 23 23 12 24 24 11 25 25 112.2609 106.7104 110.1175 110.4719 110.69 110.6751 108.1881 113.8833 109.4642 108.2346 110.4207 107.5662 107.0052 109.7807 109.6446 109.8536 110.1564 110.1141 107.2554 121.4918 119.2668 119.2404 111.3803 104.7319 104.5817 112.9499 112.1933 110.4347 120.1996 118.7484 121.052 120.5422 119.8801 119.5776 120.4237 119.6332 119.9431 120.0801 119.8332 120.0866 119.5138 120.309 120.1772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D53 5 5 5 3 3 3 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 2 2 17 17 18 18 5 5 9 9 5 5 8 8 6 6 21 21 6 6 22 22 8 8 23 23 9 9 24 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 13 14 6 17 18 7 15 16 7 15 16 7 15 16 1 19 20 1 19 20 1 19 20 8 9 8 9 8 9 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 -177.4109 62.4021 -57.0421 179.3379 58.1933 -59.4366 -173.5711 62.2898 -54.0068 -53.7529 -177.892 65.8114 66.1906 -57.9485 -174.2451 -63.7054 53.8329 179.4408 59.9168 177.4552 -56.937 176.3526 -66.109 59.4988 -3.6215 176.741 117.2146 -62.4228 -124.6902 55.6723 -179.579 0.4679 0.0586 -179.8946 179.5208 -0.4617 -0.1249 179.8926 0.0375 -179.9718 179.9895 -0.0197 0.0951 -179.9794 -179.9223 0.0031 -0.068 179.9776 179.9413 -0.0131 0.0019 179.9563 -179.9234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:12,10,11,4,8,9,7,3,5,6,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.472146 0.000000 3.070249 1.449987 0.000000 2.705354 2.332435 1.530595 0.000000 5.399073 1.448879 2.419969 3.680066 0.000000 6.740378 2.366916 3.700669 4.677558 1.505509 0.000000 1.798553 3.677648 2.523281 1.516375 4.901951 6.038410 0.000000 7.054757 2.659683 4.104587 4.652446 2.532108 1.400886 6.110461 0.000000 7.903930 3.678015 4.897834 6.010052 2.505355 1.403663 7.310711 2.428540 0.000000 8.429417 4.052604 5.498346 5.965461 3.811190 2.422600 7.424018 1.397607 2.799383 0.000000 9.149015 4.780248 6.110843 7.071767 3.792479 2.422965 8.436167 2.797854 1.396996 2.421133 0.000000 9.383393 4.932303 6.363923 7.055837 4.304565 2.799289 8.488365 2.423458 2.424515 1.398237 1.399149 0.000000 3.202764 2.087611 1.103596 2.205620 2.712461 4.055947 2.684449 4.644557 5.092349 6.008811 6.359880 6.750529 0.000000 2.906798 2.099761 1.103601 2.200441 2.647348 4.018895 3.003408 4.562233 5.109161 5.946807 6.373644 6.729816 1.806166 0.000000 2.961274 2.730697 2.171200 1.109992 4.032865 4.908032 2.175974 4.733462 6.269539 5.989963 7.260588 7.144657 3.099141 2.425624 0.000000 3.705868 2.369610 2.165235 1.114029 3.801370 4.511909 2.170016 4.247434 5.870104 5.455790 6.791876 6.619890 2.680201 3.070634 1.765965 0.000000 5.313433 2.088859 2.666990 3.990097 1.107227 2.166096 5.163133 3.185881 2.908998 4.397179 4.199862 4.806100 3.099616 2.414069 4.142499 4.361306 0.000000 5.498833 2.085820 2.668651 4.049221 1.106221 2.173390 5.034526 3.321879 2.774362 4.502435 4.115862 4.821690 2.488402 2.988883 4.632262 4.172353 1.811586 0.000000 2.372333 3.940052 2.826803 2.193963 5.055133 6.204136 1.106281 6.373541 7.395247 7.672400 8.537514 8.661658 2.549042 3.478097 3.114086 2.543385 5.457186 4.958292 0.000000 2.374957 4.493411 3.496083 2.185723 5.816333 6.835208 1.106185 6.722416 8.161031 7.966213 9.208694 9.125926 3.755141 3.954665 2.501774 2.556466 6.091184 6.031891 1.796151 0.000000 6.375061 2.259921 3.606955 3.840562 2.735922 2.157498 5.317964 1.092091 3.414056 2.169299 3.889892 3.417538 4.283234 4.151472 3.842571 3.357365 3.377013 3.590853 5.671141 5.821369 0.000000 7.966296 4.083183 5.084215 6.373739 2.707418 2.167356 7.557045 3.416394 1.087476 3.886845 2.155141 3.407975 5.124776 5.176598 6.703712 6.369377 2.915773 2.658401 7.574561 8.493661 4.313796 0.000000 8.866711 4.666738 6.073477 6.293283 4.686478 3.408305 7.745260 2.156577 3.887995 1.088612 3.408241 2.159405 6.654886 6.572339 6.226996 5.671503 5.272194 5.421282 8.044314 8.152410 2.496756 4.975456 0.000000 10.057211 5.764016 7.039407 8.079711 4.660411 3.409415 9.411162 3.886406 2.156161 3.407481 1.088552 2.159295 7.213264 7.250354 8.291162 7.828994 4.978722 4.845110 9.470128 10.220003 4.978442 2.478932 4.307283 0.000000 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151 152 153 154 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 -100.68881 -18.76215 -9.95356 -9.94560 -9.94455 -9.90876 -9.90721 -9.89815 -9.89762 -9.89612 -9.89575 -9.89113 -9.16935 -6.99470 -6.98128 -6.98113 -0.94608 -0.79748 -0.77903 -0.71446 -0.68412 -0.67209 -0.62619 -0.58740 -0.54590 -0.53328 -0.52129 -0.46267 -0.44953 -0.44546 -0.42033 -0.40517 -0.40199 -0.38750 -0.38060 -0.37540 -0.36856 -0.35024 -0.32901 -0.31895 -0.30938 -0.29933 -0.29339 -0.27261 -0.25392 -0.25051 -0.22404 -0.21743 -0.20603 -0.03078 -0.02638 0.00327 0.04984 0.08931 0.09398 0.10406 0.10728 0.11692 0.13005 0.13798 0.14532 0.14824 0.15438 0.15683 0.16367 0.17224 0.17891 0.18351 0.20736 0.21738 0.22595 0.23573 0.24274 0.25304 0.26137 0.27668 0.27831 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0.10312 -0.47989 0.09318 0.01697 -0.23053 0.11895 0.09033 0.09591 0.04931 0.32421 -0.25042 0.65040 3.74037 -0.56046 0.18613 -0.93419 0.25069 -0.17070 -0.29069 0.40674 -0.50955 -0.42061 -0.18009 -0.02601 -0.24491 0.10781 -0.59919 -0.17229 -0.38362 -0.67789 0.59177 0.00239 -0.89904 0.06553 0.31717 -0.63136 -0.67847 -1.31463 -0.01003 0.54563 2.82814 -0.48193 1.99195 -1.55088 0.89672 -0.83664 -2.27190 0.06861 -0.00160 0.00242 0.00505 -0.00661 -0.08208 0.01424 0.09515 -0.06899 -0.02304 -0.06896 -0.02511 0.04719 0.00559 -0.02843 0.00169 -0.00130 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 23 H 1S 2S 24 H 1S 2S 25 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22407 0.97356 1.01243 1.07913 0.92370 1.79941 1.80211 1.78719 0.22773 0.22774 0.22850 0.87897 0.91155 0.72665 0.90674 0.95809 0.62097 1.13235 0.85939 0.94150 0.91386 0.95859 1.32517 1.14451 0.17258 0.46533 0.37877 1.17441 0.81417 0.74861 0.59546 0.72018 0.94947 0.92300 -0.00574 0.18333 0.12141 1.17427 0.81423 0.72643 0.60221 0.85781 0.91984 0.89477 0.03660 0.16985 0.18338 1.17435 0.81412 0.74475 0.64123 0.83044 0.94173 0.84373 0.06014 0.18761 0.11942 1.17437 0.81398 0.75863 0.38764 0.90416 0.81620 0.88221 -0.13922 0.08850 -0.07507 1.17436 0.81417 0.73040 0.76301 0.89078 0.95701 0.78114 0.13771 0.26479 0.11213 1.17436 0.81400 0.75194 0.55479 0.94893 0.80311 0.87583 0.11767 0.21164 0.15011 1.17435 0.81407 0.75067 0.53146 0.92270 0.82084 0.89131 0.03760 0.23658 0.21995 1.17439 0.81411 0.75564 0.50573 0.92155 0.80862 0.89061 -0.04691 0.21537 0.18317 1.17439 0.81413 0.75604 0.50162 0.93366 0.80787 0.87975 0.09515 0.18872 0.07814 1.17439 0.81415 0.75572 0.51266 0.93848 0.80689 0.87652 0.12787 0.16820 0.07136 0.51856 0.28594 0.51646 0.27006 0.50918 0.25128 0.50407 0.26275 0.51443 0.27767 0.51588 0.28236 0.50955 0.22882 0.51066 0.21722 0.51246 0.20935 0.52079 0.24620 0.51987 0.25192 0.52007 0.25212 0.51999 0.24996 -0.2060 0.7841 0.4041 0.9058 -82.2687 -78.8163 -74.1719 1.4754 7.7019 -4.3383 -3.8497 -0.3973 4.2470 1.4754 7.7019 -4.3383 -224.8510 -11.5221 27.5108 -35.4781 7.2681 55.1334 -43.7148 -6.5090 8.2628 10.0585 -5680.7837 -212.5164 -430.9764 90.3147 316.6018 75.4848 63.4125 109.3722 54.8157 -947.7775 -938.1516 -102.1712 -14.1659 44.2205 19.4394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:12,10,11,4,8,9,7,3,5,6,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648533 0.000000 3.311753 1.465784 0.000000 2.839729 2.405981 1.532470 0.000000 5.559421 1.462449 2.431337 3.742842 0.000000 6.914534 2.439820 3.765129 4.839081 1.519753 0.000000 1.902267 3.798077 2.563401 1.526057 4.985486 6.230052 0.000000 7.286546 2.760090 4.224996 4.905449 2.560667 1.414650 6.407546 0.000000 8.048846 3.762634 4.956855 6.165066 2.535431 1.418225 7.491025 2.443900 0.000000 8.667453 4.173706 5.638964 6.258566 3.856133 2.452653 7.772800 1.414589 2.819016 0.000000 9.316050 4.895023 6.205786 7.287308 3.840194 2.457605 8.686647 2.826784 1.411871 2.443456 0.000000 9.594839 5.064108 6.495899 7.331691 4.361365 2.841855 8.814432 2.454223 2.449241 1.413287 1.415127 0.000000 3.651839 2.124679 1.114462 2.190278 2.718379 4.112504 2.790355 4.740701 5.156254 6.129825 6.456180 6.874269 0.000000 2.925108 2.126362 1.110831 2.187345 2.679973 4.083176 2.884580 4.703360 5.138287 6.096026 6.436750 6.847655 1.802445 0.000000 3.025970 2.662182 2.167096 1.104469 4.015925 4.935411 2.173676 4.820451 6.294823 6.104328 7.323972 7.247060 3.099177 2.504461 0.000000 3.810746 2.576380 2.154939 1.109577 3.974449 4.864286 2.140583 4.735486 6.222889 6.011733 7.241253 7.155638 2.542761 3.087330 1.779838 0.000000 5.343601 2.115831 2.676673 4.055745 1.114494 2.172332 5.163939 3.269303 2.858647 4.476613 4.186327 4.849800 3.078014 2.441349 4.201229 4.548674 0.000000 5.796418 2.118375 2.689699 4.094201 1.114364 2.171694 5.148774 3.311618 2.811816 4.510093 4.157796 4.854536 2.497019 3.030580 4.618515 4.243235 1.794633 0.000000 2.428435 4.123641 2.819650 2.202888 5.158414 6.473200 1.101404 6.784793 7.652186 8.161984 8.895148 9.124092 2.590678 3.229785 3.110824 2.554324 5.404650 5.081246 0.000000 2.425119 4.593936 3.523766 2.192242 5.892551 7.028689 1.099673 7.029009 8.348053 8.337108 9.474741 9.474313 3.810619 3.882651 2.524312 2.498801 6.117980 6.117657 1.807794 0.000000 6.645883 2.346557 3.745363 4.124646 2.755104 2.164285 5.647465 1.093254 3.428758 2.188993 3.919948 3.450191 4.380815 4.336264 3.959763 3.875563 3.496840 3.563908 6.111900 6.160248 0.000000 8.072355 4.151503 5.110788 6.475689 2.733910 2.183751 7.670530 3.440438 1.098066 3.917067 2.174768 3.441323 5.164379 5.155525 6.702620 6.641155 2.808254 2.719339 7.733806 8.612067 4.335727 0.000000 9.130159 4.789873 6.232964 6.622075 4.734785 3.442623 8.142778 2.176236 3.915163 1.096156 3.438148 2.178407 6.788685 6.751870 6.370047 6.274324 5.377921 5.425882 8.600349 8.581650 2.520548 5.013219 0.000000 10.202066 5.879338 7.125673 8.283856 4.710484 3.448034 9.645610 3.922736 2.175794 3.438645 1.095966 2.181448 7.305686 7.291445 8.348350 8.266583 4.943318 4.898439 9.807444 10.472169 5.015870 2.499101 4.346804 0.000000 10.650639 6.127985 7.570671 8.352446 5.457193 3.937705 9.848762 3.447847 3.442838 2.182078 2.182325 1.095851 7.954262 7.928221 8.227388 8.132309 5.923374 5.928868 10.173726 10.470702 4.358908 4.346092 2.513461 2.515402 0.000000 2.8712040 0.2288682 0.2186591 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= 147 147 147 147 147 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4658 LenP2D= 15499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.09D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 147 147 147 147 147 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -923.227189276478 -923.288261367715 -0.061072091237 -923.402782855242 -0.114521487527 -923.405379396196 -0.002596540954 -923.414758968193 -0.009379571997 -923.415065823971 -0.000306855778 -923.415077325682 -0.000011501711 -923.415083354159 -0.000006028476 -923.415172264031 -0.000088909872 -923.415172448421 -0.000000184390 -923.415172440396 0.000000008025 -923.415172489167 -0.000000048771 -923.415172491255 -0.000000002088 -923.415172491292 -0.000000000038 -923.415172491298 -0.000000000006 -923.415172491298 0.000000000000 -923.415172491 16 9.202516238823e+02 -3.615820457560e+03 1.050348337572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.10527654e-02 3.08472969e-01 1.58994006e-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 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021178992 -0.006222582 -0.030512490 -0.002695309 -0.002757337 0.002545919 -0.007123444 -0.005311431 0.009703394 -0.000149748 -0.003418913 0.004251946 0.003115629 -0.003429504 0.007646861 0.003879181 0.004842358 -0.008984243 -0.005053428 0.005070817 0.031884944 0.008846294 -0.004736905 0.005664638 -0.000261711 0.001138950 -0.001954096 -0.001971637 -0.004522508 0.007093091 -0.008631844 0.003967546 -0.005478956 -0.009536529 -0.001723516 0.004102785 0.005535374 0.004767444 -0.001505316 0.003703167 -0.000024061 -0.003284056 0.001626660 0.002790835 -0.001377517 0.002459953 0.003405008 -0.004521537 -0.000770500 0.000820893 -0.005721655 -0.002407313 0.003538976 -0.004917383 -0.001819381 -0.002424183 -0.000511824 -0.001569436 0.001380720 -0.001955977 0.000540411 0.000687326 -0.000651669 0.001274857 0.003564494 -0.005551988 -0.000664236 -0.002629285 0.004276494 -0.004274105 0.001931633 -0.002272178 -0.005231897 -0.000706779 0.002030815 0.031884944 0.007032380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.424494904324 -923.424613398250 -0.000118493926 -923.424613810697 -0.000000412447 -923.424611080213 0.000002730484 -923.424611038476 0.000000041737 -923.424611208841 -0.000000170364 -923.424611270272 -0.000000061431 -923.424611282909 -0.000000012638 -923.424611282965 -0.000000000055 -923.424611282965 0.000000000000 -923.424611282991 -0.000000000026 -923.424611283 11 9.196935779223e+02 -3.585257063188e+03 1.035384983317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -100.685506 -18.768645 -9.962958 -9.951356 -9.950265 -9.915278 -9.913783 -9.903758 -9.903328 -9.901569 -9.901241 -9.896470 -9.164201 -6.989802 -6.976468 -6.976226 -0.940513 -0.776294 -0.771842 -0.712214 -0.686358 -0.669174 -0.627682 -0.591044 -0.545751 -0.535274 -0.520673 -0.459153 -0.448174 -0.444112 -0.418503 -0.405818 -0.401871 -0.388240 -0.376724 -0.368640 -0.367085 -0.352462 -0.331549 -0.317556 -0.309292 -0.299633 -0.296575 -0.273782 -0.253602 -0.251325 -0.223663 -0.218346 -0.206981 -0.035120 -0.030627 -0.030240 0.043673 0.083655 0.089547 0.096192 0.105310 0.115414 0.122469 0.135781 0.142389 0.146443 0.151017 0.156129 0.158912 0.168798 0.179379 0.182210 0.201003 0.212175 0.222921 0.224242 0.234873 0.250503 0.256174 0.273400 0.277739 0.286913 0.292364 0.301165 0.314485 0.318736 0.333212 0.339891 0.348519 0.355266 0.365500 0.369453 0.376495 0.387534 0.403888 0.406495 0.409737 0.425401 0.441542 0.445585 0.451353 0.478510 0.487190 0.491675 0.514885 0.575371 0.611059 0.616036 0.630966 0.645984 0.665318 0.702781 0.718865 0.733278 0.746817 0.820441 0.843542 0.868681 0.893017 0.901028 0.912493 0.921874 0.952187 0.968592 0.973338 0.999706 1.024124 1.027813 1.061582 1.080586 1.104410 1.113906 1.134360 1.164901 1.188879 1.198768 1.233422 1.277622 1.337002 1.347049 1.486998 1.766803 5.902215 5.913790 5.930652 8.646859 22.321256 22.467569 22.527441 22.554528 22.561456 22.591997 22.629828 22.658170 22.683980 22.779802 41.537292 217.518065 137.017162 29.117793 15.958639 15.958266 15.959266 15.956807 15.955259 15.955902 15.955416 15.955954 15.956368 15.954752 21.398250 20.479927 20.497181 20.497575 2.469381 1.883020 1.783274 1.885004 1.842224 1.613202 1.783966 1.671700 1.448811 1.454373 1.508381 1.014274 1.472285 1.020134 1.135221 1.311202 1.240821 1.383158 1.335656 1.285487 1.239695 1.652448 1.423734 1.230177 1.138988 1.450322 1.474460 2.024023 2.329688 2.293406 1.340780 1.351263 1.781713 1.374512 2.319108 1.481182 1.722987 1.317663 1.395782 1.587247 1.202030 1.172071 1.445283 1.119687 1.029341 1.136854 1.259125 1.408970 1.265656 1.410407 1.388738 1.420116 1.650169 1.054316 1.644941 1.297398 1.141793 1.169279 1.268941 1.427615 1.342897 1.282921 1.305043 1.523140 1.538155 1.538968 1.409043 1.378457 1.671614 1.580107 1.844075 2.015015 2.075912 1.482016 1.448249 1.703632 1.522987 2.167240 2.261010 2.479475 2.423791 1.432245 1.594099 1.966118 2.195565 2.667765 2.419673 2.046305 3.223130 2.755442 1.892011 3.252407 2.942354 3.136236 2.391275 2.971550 2.746246 2.812356 2.956930 2.924846 2.953851 3.132985 2.992884 3.137975 2.932424 2.638312 2.913413 2.944154 2.894894 2.713041 2.693317 2.644550 2.642636 2.624541 2.770194 2.686574 2.772772 2.747916 2.881694 2.753672 2.907692 5.146130 16.521986 16.546786 16.541362 34.753071 57.407724 57.408068 57.407051 57.399636 57.403340 57.396272 57.384089 57.386292 57.396162 57.381040 105.846069 561.690991 9.196935779223D+02 PT1251.500S Mon Dec 4 21:36:55 2017 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 Cl O C C C C C C C C C C H H H H H H H H H H H H H -0.032373 -0.292043 -0.224293 -0.379392 -0.357518 0.388606 -0.625498 -0.402374 -0.399528 -0.222272 -0.229480 -0.246231 0.195506 0.213478 0.239534 0.233179 0.207900 0.201762 0.261633 0.272125 0.278193 0.233013 0.228213 0.227814 0.230043 0.00000 -9.91528 -9.91378 -9.90376 -9.90333 -9.90157 -9.90124 -9.89647 -9.16420 -6.98980 -6.97647 -6.97623 -0.94051 -0.77629 -0.77184 -0.71221 -0.68636 -0.66917 -0.62768 -0.59104 -0.54575 -0.53527 -0.52067 -0.45915 -0.44817 -0.44411 -0.41850 -0.40582 -0.40187 -0.38824 -0.37672 -0.36864 -0.36709 -0.35246 -0.33155 -0.31756 -0.30929 -0.29963 -0.29657 -0.27378 -0.25360 -0.25132 -0.22366 -0.21835 -0.20698 -0.03512 -0.03063 -0.03024 0.04367 0.08366 0.08955 0.09619 0.10531 0.11541 0.12247 0.13578 0.14239 0.14644 0.15102 0.15613 0.15891 0.16880 0.17938 0.18221 0.20100 0.21218 0.22292 0.22424 0.23487 0.25050 0.25617 0.27340 0.27774 0.28691 0.29236 0.30116 0.31449 0.31874 0.33321 0.33989 0.34852 0.35527 0.36550 0.36945 0.37650 0.38753 0.40389 0.40649 0.40974 0.42540 0.44154 0.44559 0.45135 0.47851 0.48719 0.49167 0.51488 0.57537 0.61106 0.61604 0.63097 0.64598 0.66532 0.70278 0.71887 0.73328 0.74682 0.82044 0.84354 0.86868 0.89302 0.90103 0.91249 0.92187 0.95219 0.96859 0.97334 0.99971 1.02412 1.02781 1.06158 1.08059 1.10441 1.11391 1.13436 1.16490 1.18888 1.19877 1.23342 1.27762 1.33700 1.34705 1.48700 1.76680 5.90222 5.91379 5.93065 8.64686 22.32126 22.46757 22.52744 22.55453 22.56146 22.59200 22.62983 22.65817 22.68398 22.77980 41.53729 217.51806 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 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 -100.68551 -18.76865 -9.96296 -9.95136 -9.95027 -9.91528 -9.91378 -9.90376 -9.90333 -9.90157 -9.90124 -9.89647 -9.16420 -6.98980 -6.97647 -6.97623 -0.94051 -0.77629 -0.77184 -0.71221 -0.68636 -0.66917 -0.62768 -0.59104 -0.54575 -0.53527 -0.52067 -0.45915 -0.44817 -0.44411 -0.41850 -0.40582 -0.40187 -0.38824 -0.37672 -0.36864 -0.36709 -0.35246 -0.33155 -0.31756 -0.30929 -0.29963 -0.29657 -0.27378 -0.25360 -0.25132 -0.22366 -0.21835 -0.20698 -0.03512 -0.03063 -0.03024 0.04367 0.08366 0.08955 0.09619 0.10531 0.11541 0.12247 0.13578 0.14239 0.14644 0.15102 0.15613 0.15891 0.16880 0.17938 0.18221 0.20100 0.21218 0.22292 0.22424 0.23487 0.25050 0.25617 0.27340 0.27774 0.28691 0.29236 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0.02981 -0.03527 0.01821 -0.50165 2.38877 -1.19416 -1.38546 -0.01729 0.27615 0.02483 -0.00286 -0.23185 -0.02072 0.02657 0.00955 -0.10333 0.16725 -0.03865 0.96948 2.86457 2.50835 0.17225 -0.58871 0.20724 -0.12125 -0.32920 -0.06841 -0.38812 -0.29283 0.34485 0.06756 -0.21657 -0.06112 -0.61005 -0.18063 -0.37171 0.38587 0.92764 -0.28044 -0.45575 -0.62755 0.49935 -0.56297 -0.70047 -1.34378 -0.20118 -0.01855 2.76063 0.24409 -1.90067 -1.63004 -0.67762 1.00413 -2.23811 0.04965 -0.00079 0.00082 0.00262 -0.00396 -0.08483 0.01553 0.09652 -0.04838 -0.03948 -0.06182 -0.01730 0.05088 0.00695 -0.03537 0.00065 -0.00076 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 23 H 1S 2S 24 H 1S 2S 25 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22405 0.97384 1.01267 1.07906 0.93150 1.80029 1.79956 1.78762 0.22805 0.22822 0.22900 0.88565 0.87571 0.72543 0.95617 0.92528 0.68002 1.13237 0.85939 0.94183 0.92235 0.94789 1.30337 1.16296 0.17809 0.45483 0.39112 1.17442 0.81420 0.74565 0.59798 0.72068 0.93830 0.92308 -0.01199 0.16543 0.13601 1.17427 0.81424 0.72744 0.60253 0.84415 0.93315 0.89743 0.01906 0.19905 0.16179 1.17438 0.81414 0.74188 0.65238 0.82521 0.92763 0.84766 0.05755 0.17456 0.13345 1.17440 0.81400 0.75719 0.40966 0.89457 0.80999 0.87855 -0.14277 0.10083 -0.07687 1.17448 0.81414 0.73362 0.77077 0.90033 0.92230 0.75371 0.13893 0.22700 0.14004 1.17439 0.81403 0.75151 0.56753 0.94071 0.79790 0.87313 0.11416 0.21055 0.16731 1.17438 0.81410 0.74974 0.54601 0.91457 0.81622 0.88519 0.02619 0.23925 0.21138 1.17442 0.81414 0.75548 0.51845 0.91317 0.80314 0.88481 -0.04082 0.22070 0.17313 1.17442 0.81416 0.75565 0.51462 0.92589 0.80158 0.87508 0.08430 0.18724 0.09379 1.17442 0.81418 0.75527 0.52650 0.93368 0.80094 0.86827 0.12785 0.17694 0.06400 0.51422 0.30558 0.51244 0.27723 0.50904 0.24550 0.50621 0.26940 0.51141 0.28097 0.51216 0.28538 0.51067 0.23324 0.51161 0.21469 0.51236 0.21332 0.51618 0.25864 0.51626 0.25993 0.51642 0.25932 0.51612 0.25736 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 Cl O C C C C C C C C C C H H H H H H H H H H H H H -0.085948 -0.294201 -0.203749 -0.373098 -0.348846 0.380457 -0.575296 -0.411212 -0.377032 -0.216611 -0.226732 -0.242057 0.180197 0.210325 0.245460 0.224394 0.207621 0.202454 0.256088 0.273700 0.274316 0.225180 0.223814 0.224261 0.226516 0.00000 -5.53533611e-02 6.08503148e-01 2.70118085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1407 1.5467 0.6866 1.6980 -80.6869 -79.5451 -75.3527 5.1956 9.6655 -5.2362 -2.1587 -1.0169 3.1756 5.1956 9.6655 -5.2362 -218.4437 7.9716 33.8958 -36.1964 26.2473 64.7718 -46.5194 -0.0373 11.0141 7.6150 -5884.0293 -251.3395 -441.4765 276.5334 421.6532 158.4771 43.2769 150.2896 35.3679 -1013.0793 -1001.1990 -110.2123 -42.6002 53.4185 45.1357 0 -923.4246113 3.704E-9 1.474E-5 -1.6049306,-0.7560221,2.3609527,3.8627691,7.1860292,-3.8929527 C01 [X(C10H13Cl1O1)] -0.0553534 0.6085031 0.2701181 @ 0.000011871 -0.000006391 -0.000019129 0.000042111 0.000026324 -0.000007719 -0.000047257 -0.000002665 -0.000004500 0.000060147 0.000021940 -0.000009491 -0.000010827 0.000005761 -0.000020488 -0.000015000 0.000001838 0.000001514 -0.000045139 0.000004523 0.000029144 -0.000002865 -0.000006650 0.000001284 0.000007984 0.000005842 -0.000002097 0.000008004 -0.000009938 -0.000002247 -0.000005598 -0.000006265 0.000004974 -0.000002188 0.000004092 -0.000015308 -0.000007125 -0.000006373 0.000014372 0.000013724 0.000006223 0.000003885 -0.000019574 -0.000007912 0.000002935 -0.000009018 -0.000017952 0.000005523 0.000005759 0.000000677 0.000009222 -0.000001663 -0.000006464 0.000010633 0.000013176 -0.000000431 0.000011010 0.000009952 0.000002919 0.000000442 -0.000005434 -0.000001719 -0.000005228 0.000001038 0.000002771 0.000005238 -0.000003788 -0.000006490 -0.000009223 0.000001072 0.000000559 0.000000090 0.000000637 -0.000004218 -0.000004835 171.55939999999998 AuxInfo=1/0/N:12,10,11,4,8,9,7,3,5,6,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000221505 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.55939999999998 0 1 AuxInfo=1/0/N:12,10,11,4,8,9,7,3,5,6,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21445.inp" -scrdir="/scratch/" chk=000221505-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 000221505 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 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000114 0.000031 0.090126 0.034043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.036228e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.7539182975 154 352 154 49 49 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 25 25 25 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 0 171.55939999999998 AuxInfo=1/0/N:12,10,11,4,8,9,7,3,5,6,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648533 0.000000 3.311753 1.465784 0.000000 2.839728 2.405982 1.532470 0.000000 5.559421 1.462448 2.431337 3.742843 0.000000 6.914533 2.439820 3.765128 4.839081 1.519753 0.000000 1.902267 3.798078 2.563401 1.526056 4.985487 6.230052 0.000000 7.286545 2.760090 4.224995 4.905449 2.560667 1.414649 6.407546 0.000000 8.048846 3.762634 4.956854 6.165066 2.535431 1.418225 7.491024 2.443899 0.000000 8.667452 4.173705 5.638963 6.258565 3.856132 2.452652 7.772799 1.414589 2.819015 0.000000 9.316050 4.895022 6.205786 7.287308 3.840193 2.457605 8.686647 2.826784 1.411871 2.443456 0.000000 9.594838 5.064107 6.495899 7.331692 4.361364 2.841855 8.814432 2.454224 2.449241 1.413286 1.415128 0.000000 3.651839 2.124679 1.114462 2.190278 2.718378 4.112504 2.790355 4.740700 5.156253 6.129824 6.456179 6.874269 0.000000 2.925107 2.126362 1.110831 2.187345 2.679974 4.083176 2.884580 4.703359 5.138286 6.096025 6.436749 6.847655 1.802446 0.000000 3.025969 2.662182 2.167096 1.104469 4.015926 4.935411 2.173675 4.820451 6.294823 6.104328 7.323972 7.247061 3.099177 2.504461 0.000000 3.810747 2.576380 2.154938 1.109577 3.974449 4.864286 2.140584 4.735486 6.222888 6.011732 7.241252 7.155637 2.542761 3.087329 1.779838 0.000000 5.343601 2.115831 2.676673 4.055746 1.114494 2.172333 5.163939 3.269302 2.858647 4.476613 4.186327 4.849800 3.078013 2.441349 4.201230 4.548674 0.000000 5.796417 2.118375 2.689699 4.094201 1.114364 2.171695 5.148773 3.311618 2.811816 4.510093 4.157796 4.854537 2.497019 3.030580 4.618515 4.243235 1.794633 0.000000 2.428436 4.123641 2.819650 2.202888 5.158414 6.473200 1.101404 6.784793 7.652185 8.161983 8.895148 9.124092 2.590678 3.229786 3.110823 2.554324 5.404651 5.081246 0.000000 2.425120 4.593937 3.523767 2.192242 5.892552 7.028689 1.099673 7.029009 8.348053 8.337108 9.474741 9.474313 3.810620 3.882651 2.524312 2.498802 6.117980 6.117657 1.807793 0.000000 6.645883 2.346557 3.745363 4.124647 2.755104 2.164285 5.647465 1.093253 3.428757 2.188992 3.919947 3.450190 4.380815 4.336264 3.959764 3.875563 3.496841 3.563909 6.111900 6.160249 0.000000 8.072354 4.151503 5.110788 6.475689 2.733909 2.183751 7.670530 3.440438 1.098066 3.917067 2.174768 3.441323 5.164378 5.155525 6.702621 6.641155 2.808253 2.719339 7.733806 8.612068 4.335727 0.000000 9.130159 4.789872 6.232963 6.622075 4.734784 3.442622 8.142778 2.176236 3.915163 1.096157 3.438149 2.178407 6.788685 6.751869 6.370047 6.274324 5.377921 5.425882 8.600349 8.581650 2.520548 5.013219 0.000000 10.202065 5.879338 7.125673 8.283857 4.710483 3.448034 9.645610 3.922737 2.175794 3.438645 1.095967 2.181449 7.305686 7.291445 8.348351 8.266582 4.943318 4.898439 9.807444 10.472169 5.015870 2.499101 4.346805 0.000000 10.650639 6.127985 7.570671 8.352446 5.457193 3.937705 9.848762 3.447847 3.442838 2.182078 2.182325 1.095851 7.954262 7.928220 8.227388 8.132308 5.923374 5.928868 10.173726 10.470702 4.358908 4.346092 2.513461 2.515403 0.000000 C10H13ClO 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 0 171.55939999999998 AuxInfo=1/0/N:12,10,11,4,8,9,7,3,5,6,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.8712040 0.2288683 0.2186591 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= 5253 NPrTT= 25941 LenC2= 4658 LenP2D= 15499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.09D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 147 147 147 147 147 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -923.248577465052 -923.303825307055 -0.055247842003 -923.411294523748 -0.107469216693 -923.414907711887 -0.003613188138 -923.424259626875 -0.009351914988 -923.424647880427 -0.000388253552 -923.424662503665 -0.000014623238 -923.424667559167 -0.000005055502 -923.424626087396 0.000041471771 -923.424626200713 -0.000000113317 -923.424626193741 0.000000006972 -923.424626252342 -0.000000058601 -923.424626255418 -0.000000003076 -923.424626255501 -0.000000000083 -923.424626255511 -0.000000000010 -923.424626256 15 9.196936706368e+02 -3.585257469016e+03 1.035385253827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097406. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 2.10D+02 7.84D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 5.96D+01 1.97D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 2.50D-01 7.75D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 4.47D-05 7.19D-04. 43 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 1.31D-08 1.58D-05. 3 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 1.05D-12 1.11D-07. 1 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 4.81D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.85D-15 Solved reduced A of dimension 347 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.917 4.620 116.162 -1.449 -0.977 72.413 239.448 11.827 227.845 -0.586 -3.219 118.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT825.500S Mon Dec 4 21:40:35 2017 -100.68550 -18.76865 -9.96296 -9.95135 -9.95027 -9.91528 -9.91378 -9.90375 -9.90332 -9.90156 -9.90124 -9.89646 -9.16419 -6.98980 -6.97646 -6.97622 -0.94051 -0.77629 -0.77184 -0.71221 -0.68636 -0.66917 -0.62768 -0.59104 -0.54575 -0.53527 -0.52067 -0.45915 -0.44817 -0.44411 -0.41850 -0.40582 -0.40187 -0.38824 -0.37672 -0.36864 -0.36708 -0.35246 -0.33155 -0.31755 -0.30929 -0.29963 -0.29657 -0.27378 -0.25360 -0.25133 -0.22366 -0.21834 -0.20698 -0.03511 -0.03063 -0.03024 0.04367 0.08366 0.08955 0.09620 0.10532 0.11542 0.12247 0.13579 0.14239 0.14645 0.15101 0.15613 0.15892 0.16880 0.17938 0.18221 0.20101 0.21220 0.22292 0.22425 0.23488 0.25054 0.25620 0.27340 0.27774 0.28697 0.29239 0.30118 0.31450 0.31874 0.33320 0.33991 0.34854 0.35525 0.36550 0.36945 0.37650 0.38753 0.40395 0.40660 0.40974 0.42542 0.44153 0.44557 0.45135 0.47853 0.48719 0.49168 0.51489 0.57539 0.61105 0.61600 0.63096 0.64599 0.66525 0.70281 0.71888 0.73330 0.74680 0.82044 0.84358 0.86868 0.89302 0.90103 0.91250 0.92188 0.95219 0.96860 0.97336 0.99971 1.02410 1.02781 1.06162 1.08062 1.10442 1.11395 1.13437 1.16492 1.18890 1.19877 1.23343 1.27766 1.33701 1.34704 1.48700 1.76679 5.90221 5.91377 5.93070 8.64688 22.32126 22.46756 22.52745 22.55453 22.56146 22.59200 22.62982 22.65818 22.68399 22.77981 41.53729 217.51807 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 Cl O C C C C C C C C C C H H H H H H H H H H H H H -0.085897 -0.294248 -0.203722 -0.373195 -0.348741 0.380448 -0.575352 -0.411299 -0.376961 -0.216558 -0.226751 -0.242055 0.180191 0.210335 0.245496 0.224435 0.207612 0.202447 0.256096 0.273693 0.274331 0.225137 0.223790 0.224262 0.226505 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O C C C C C C C C C C -0.085897 -0.294248 0.186804 0.096737 0.061318 0.380448 -0.045562 -0.136968 -0.151824 0.007232 -0.002489 -0.015550 0.00000 1.03812562e-01 7.55970981e-03 6.59864709e-01 1.57917033e+02 4.62018305e+00 1.16162128e+02 -1.44924928e+00 -9.76805295e-01 7.24127742e+01 0.0005 0.0007 0.0023 2.0785 3.6470 9.7114 21.5341 27.2439 60.4611 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 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 20.6265 27.1181 60.4337 79.0245 101.5081 117.9565 203.3929 204.6948 244.3528 314.0913 391.7457 401.8901 462.9538 496.0821 590.6333 599.3561 616.3332 702.1151 737.5856 793.9504 810.0138 855.9072 864.8759 908.7287 939.1257 978.8658 989.4198 993.4016 997.9492 1019.3271 1026.8897 1048.1277 1065.2859 1086.7130 1111.6979 1164.8478 1170.9814 1184.6198 1197.0040 1206.7787 1215.3990 1265.8699 1294.3559 1303.9654 1325.1485 1352.4490 1386.2638 1409.0155 1439.3506 1450.4502 1452.8211 1466.9458 1485.7969 1491.6117 1595.1046 1618.7512 2901.3724 2920.5163 2941.5299 2982.6014 2993.1262 3050.7961 3070.8638 3109.3340 3125.3114 3135.8472 3139.2953 3158.0170 3176.7363 3.8855 5.1533 4.6069 3.5140 3.3260 3.8083 3.0547 2.4187 3.9077 4.1948 3.7443 2.8370 2.7691 4.1165 5.4738 4.2107 6.3920 2.3225 1.3511 1.8191 2.1723 1.2514 1.4432 1.3104 6.5912 1.3755 6.0336 1.4786 1.8171 1.7536 2.2088 1.4175 3.8053 2.0013 2.3869 1.2512 1.0530 1.1124 1.2510 1.1169 2.4366 1.1752 1.1792 1.3331 1.2804 1.5496 4.5060 1.6416 2.1073 1.0886 1.0990 1.0967 2.2739 1.0899 6.1945 6.0380 1.0549 1.0599 1.1040 1.0885 1.0748 1.0617 1.0940 1.0875 1.0867 1.1107 1.0931 1.0987 1.0957 0.0010 0.0022 0.0099 0.0129 0.0202 0.0312 0.0745 0.0597 0.1375 0.2438 0.3386 0.2700 0.3497 0.5969 1.1251 0.8912 1.4306 0.6746 0.4331 0.6756 0.8398 0.5401 0.6360 0.6376 3.4250 0.7765 3.4800 0.8597 1.0662 1.0735 1.3723 0.9175 2.5443 1.3925 1.7381 1.0002 0.8507 0.9198 1.0561 0.9584 2.1207 1.1095 1.1640 1.3355 1.3247 1.6700 5.1019 1.9202 2.5723 1.3494 1.3667 1.3905 2.9576 1.4287 9.2862 9.3218 5.2319 5.3266 5.6283 5.7054 5.6732 5.8220 6.0781 6.1948 6.2536 6.4349 6.3471 6.4559 6.5151 0.6866 0.6079 1.3119 4.4676 11.6197 1.4265 1.8627 0.8513 1.8661 2.2088 2.2779 0.0185 8.9600 8.7443 15.1310 13.6800 0.0741 26.7236 88.4753 5.1098 7.3387 0.1550 4.5821 1.4403 7.6571 0.0295 0.4715 5.8955 21.9621 3.2157 21.8708 2.7988 136.8946 51.4681 8.6918 2.8216 0.2754 2.0001 1.6755 4.3198 2.8351 3.3394 28.6800 11.2734 0.1194 25.5192 9.7467 2.8505 11.0527 17.4085 5.1214 12.2331 16.5815 4.2482 1.7459 8.8540 32.8793 82.8195 49.3960 15.4319 31.3666 17.9005 31.1136 11.1687 1.1858 17.4739 35.0724 32.1182 6.5588 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.11 -0.09 0.00 -0.05 0.09 0.00 -0.07 0.01 0.00 -0.05 0.17 0.01 -0.04 -0.03 0.00 -0.01 -0.01 0.00 -0.09 0.10 -0.04 -0.04 -0.18 0.03 0.03 0.15 -0.05 -0.01 -0.19 0.02 0.06 0.14 -0.02 0.04 -0.03 -0.02 -0.21 -0.07 0.01 0.04 -0.10 0.02 0.09 0.24 -0.01 -0.16 0.28 -0.01 0.04 -0.10 0.03 -0.14 -0.09 -0.02 -0.24 0.03 0.00 -0.08 0.23 -0.06 -0.07 -0.30 0.06 0.05 0.29 -0.08 -0.03 -0.32 0.05 0.10 0.27 -0.03 0.06 -0.04 -0.10 0.01 0.15 0.01 -0.02 -0.19 0.01 -0.02 -0.19 0.01 -0.01 -0.09 0.00 -0.03 -0.25 0.02 -0.01 -0.09 0.04 0.01 0.06 0.02 -0.01 -0.10 0.02 0.01 0.06 0.04 0.01 0.05 0.04 0.03 0.20 0.04 0.03 0.20 0.03 -0.08 -0.21 -0.02 0.03 -0.22 -0.08 0.01 -0.09 0.10 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