Gaussian 09 GINC-KIMIK2023 CBGUSER 000260766 EM64L-G09RevD.01 19-Feb-2018 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 223.59089999999992 0 1 AuxInfo=1/0/N:16,14,15,11,12,6,7,9,10,4,13,5,8,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s4;s4;s2s3s4;s6;s7;s5;s5;s1s9s10;s11;s12;s14s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1956.inp" -scrdir="/scratch/" chk=000260766.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 000260766 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 14 14 15 15 16 13 5 8 8 6 7 8 11 12 9 17 10 18 13 19 13 20 14 21 15 22 16 23 16 24 25 1.7229 1.4021 1.392 1.2045 1.4066 1.404 1.482 1.395 1.405 1.3951 1.0951 1.3963 1.0949 1.3985 1.0907 1.3977 1.0905 1.3996 1.0921 1.3942 1.0868 1.3976 1.0903 1.4017 1.0898 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 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 5 6 6 7 2 2 11 4 4 9 4 4 10 2 2 3 6 6 13 7 7 13 5 5 14 5 5 15 1 1 9 11 11 16 12 12 16 14 14 15 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 7 8 8 11 12 12 9 17 17 10 18 18 3 4 4 13 19 19 13 20 20 14 21 21 15 22 22 9 10 10 16 23 23 16 24 24 15 25 25 123.8628 120.5107 117.6444 121.8449 125.2878 111.8333 122.8551 119.9345 119.6315 120.434 119.9043 119.7123 120.3834 122.986 108.6805 128.3332 118.6622 120.6701 120.6677 118.7123 120.6296 120.6581 117.799 121.4046 120.7943 118.0121 120.1563 121.8316 118.8407 118.8833 122.2761 120.7172 119.2763 120.0065 120.4335 119.6686 119.8979 120.1827 120.0092 119.8081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 8 8 5 5 7 7 8 8 6 6 8 8 6 6 7 7 2 2 12 12 2 2 11 11 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 20 5 5 21 21 5 5 22 22 11 11 23 23 12 12 24 24 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 8 8 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 11 12 3 4 9 17 9 17 10 18 10 18 2 3 2 3 14 21 14 21 15 22 15 22 13 19 13 19 13 20 13 20 1 10 1 10 1 9 1 9 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25 13.7143 -168.0244 0.1925 -179.9803 -0.0344 179.9404 -179.9344 0.0404 0.0107 -179.9809 179.9064 -0.0852 -176.9968 2.8184 3.1047 -177.0802 177.9925 -2.5349 -0.0861 179.3865 -178.1095 1.833 0.201 -179.8565 0.028 -179.9845 -179.9466 0.0409 0.0184 -179.9799 -179.9901 0.0116 179.9911 0.0015 0.0036 -179.986 179.9856 -0.0248 -0.0161 179.9734 -0.073 179.9182 -179.549 0.4423 -0.1577 179.9288 179.9008 -0.0127 0.1124 -179.9544 -179.8788 0.0544 0.0069 -179.9264 179.9203 -0.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7021 NPrTT= 35873 LenC2= 6072 LenP2D= 20226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.11D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00902 0.01714 0.01777 0.02027 0.02053 0.02067 0.02072 0.02087 0.02099 0.02102 0.02104 0.02112 0.02114 0.02119 0.02123 0.02126 0.02133 0.02135 0.02162 0.02287 0.06170 0.14632 0.15924 0.16000 0.16000 0.16002 0.16003 0.16011 0.16034 0.16065 0.17469 0.21941 0.22001 0.22019 0.22893 0.23471 0.24770 0.24991 0.25029 0.25406 0.27936 0.29535 0.32862 0.34238 0.34294 0.34706 0.34740 0.34793 0.34853 0.34888 0.35078 0.35288 0.39266 0.40270 0.41683 0.41800 0.42412 0.42921 0.45149 0.45356 0.45710 0.45917 0.46027 0.46181 0.47044 0.52062 0.52837 0.95678 RFO step: Lambda=-1.44397893D-07. 1 2 3 0.00154381 0.00000105 0.00000000 0.00000067 0.00000031 0.00000031 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 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 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 D55 D56 3.43790 2.70188 2.65866 2.36834 2.68325 2.68239 2.81760 2.67435 2.67143 2.66164 2.06843 2.66420 2.06464 2.66511 2.06625 2.66450 2.06637 2.67347 2.05959 2.66390 2.06772 2.66947 2.07026 2.67473 2.06968 2.06942 2.18880 2.08875 2.05220 2.14224 2.19363 1.97017 2.11938 2.10391 2.07313 2.10615 2.09971 2.08570 2.09778 2.17661 1.92965 2.17692 2.06980 2.11063 2.10276 2.07319 2.10930 2.10070 2.06198 2.10634 2.11486 2.08495 2.07810 2.12014 2.07663 2.07553 2.13102 2.11664 2.07262 2.09393 2.09706 2.08681 2.09932 2.08637 2.09870 2.09812 0.01820 -3.12678 0.00613 -3.13473 0.00037 3.14140 -3.13984 0.00119 0.00014 -3.14083 3.14029 -0.00069 3.13789 -0.00296 -0.00228 3.14005 3.13790 -0.00470 -0.00004 3.14055 -3.13840 0.00270 -0.00003 3.14106 -0.00049 3.14078 -3.14151 -0.00025 -0.00052 3.14129 3.14045 -0.00093 3.14147 0.00010 0.00020 -3.14116 -3.14096 0.00040 0.00041 -3.14141 0.00000 3.14138 -3.14058 0.00079 0.00013 3.14139 -3.14095 0.00031 0.00010 3.14144 -3.14127 0.00007 -0.00017 -3.14151 -3.14143 0.00042 0.00000 -0.00006 0.00022 -0.00007 0.00001 0.00000 -0.00009 0.00000 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00008 0.00059 0.00014 0.00006 0.00001 -0.00026 0.00006 -0.00003 -0.00005 -0.00001 -0.00006 0.00000 0.00003 0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00022 -0.00006 0.00003 0.00003 0.00000 0.00012 -0.00013 0.00001 0.00007 -0.00008 0.00001 0.00003 -0.00004 -0.00009 -0.00016 0.00025 0.00008 -0.00004 -0.00003 0.00010 -0.00005 -0.00005 0.00006 0.00007 -0.00012 0.00010 -0.00006 -0.00004 0.00008 0.00006 -0.00014 0.00002 -0.00008 0.00006 0.00000 -0.00004 0.00003 -0.00005 0.00007 -0.00002 -0.00130 -0.00109 -0.00030 -0.00024 0.00002 -0.00003 0.00006 0.00001 -0.00009 -0.00014 -0.00013 -0.00018 0.00035 0.00042 0.00040 0.00046 0.00024 0.00049 0.00001 0.00026 -0.00018 -0.00021 0.00002 0.00000 0.00006 0.00011 0.00011 0.00016 0.00007 0.00012 0.00013 0.00017 -0.00007 -0.00007 -0.00012 -0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00001 -0.00001 -0.00024 -0.00026 -0.00008 0.00001 -0.00005 0.00004 -0.00006 0.00000 -0.00004 0.00002 0.00010 0.00004 0.00001 -0.00005 -0.00002 -0.00010 0.00021 -0.00019 -0.00001 0.00002 -0.00011 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 -0.00002 -0.00007 -0.00001 -0.00006 -0.00002 -0.00006 -0.00001 -0.00005 0.00000 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00017 -0.00015 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00015 0.00006 0.00009 -0.00010 0.00003 0.00007 -0.00010 0.00003 0.00007 0.00001 0.00002 -0.00003 0.00000 0.00005 -0.00005 -0.00009 -0.00008 0.00017 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00004 0.00000 -0.00004 0.00004 -0.00094 -0.00120 -0.00029 -0.00026 -0.00003 -0.00004 0.00002 0.00001 0.00005 0.00006 0.00000 0.00001 -0.00019 -0.00016 -0.00014 -0.00011 -0.00012 -0.00020 0.00016 0.00008 0.00009 0.00017 -0.00016 -0.00008 -0.00001 -0.00004 0.00000 -0.00002 -0.00004 -0.00007 -0.00005 -0.00007 0.00002 0.00002 0.00005 0.00005 0.00000 0.00001 0.00003 0.00003 0.00001 0.00001 0.00009 0.00009 -0.00002 0.00003 -0.00010 -0.00005 -0.00018 0.00004 -0.00018 0.00004 0.00019 -0.00003 0.00014 -0.00008 -0.00005 -0.00018 0.00080 -0.00005 0.00005 0.00003 -0.00037 0.00005 -0.00005 -0.00009 0.00000 -0.00009 -0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00007 -0.00001 -0.00005 0.00003 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00024 -0.00006 -0.00002 0.00007 0.00017 -0.00003 -0.00014 0.00004 0.00004 -0.00008 0.00001 0.00000 -0.00001 -0.00024 -0.00010 0.00034 -0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00007 0.00009 -0.00016 0.00010 -0.00001 -0.00009 -0.00001 -0.00002 0.00003 0.00002 -0.00007 0.00005 0.00001 -0.00008 0.00007 -0.00006 0.00003 0.00002 -0.00224 -0.00229 -0.00060 -0.00050 -0.00001 -0.00008 0.00008 0.00001 -0.00003 -0.00008 -0.00013 -0.00017 0.00017 0.00026 0.00026 0.00035 0.00012 0.00029 0.00017 0.00034 -0.00009 -0.00004 -0.00013 -0.00008 0.00005 0.00007 0.00012 0.00014 0.00003 0.00005 0.00007 0.00009 -0.00005 -0.00005 -0.00007 -0.00007 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00015 -0.00016 -0.00010 0.00004 -0.00015 -0.00001 -0.00024 0.00003 -0.00022 0.00005 0.00028 0.00001 0.00014 -0.00013 3.43785 2.70170 2.65946 2.36830 2.68330 2.68242 2.81723 2.67440 2.67139 2.66155 2.06843 2.66411 2.06463 2.66506 2.06625 2.66447 2.06638 2.67339 2.05958 2.66385 2.06775 2.66945 2.07027 2.67469 2.06967 2.06941 2.18856 2.08869 2.05218 2.14231 2.19380 1.97015 2.11923 2.10394 2.07317 2.10607 2.09972 2.08570 2.09777 2.17637 1.92955 2.17727 2.06978 2.11062 2.10279 2.07319 2.10928 2.10072 2.06205 2.10643 2.11471 2.08504 2.07809 2.12005 2.07662 2.07551 2.13105 2.11666 2.07255 2.09398 2.09707 2.08672 2.09939 2.08632 2.09873 2.09814 0.01596 -3.12907 0.00553 -3.13523 0.00036 3.14133 -3.13976 0.00120 0.00011 -3.14090 3.14016 -0.00086 3.13806 -0.00270 -0.00202 3.14041 3.13802 -0.00441 0.00014 3.14089 -3.13849 0.00266 -0.00016 3.14098 -0.00045 3.14085 -3.14140 -0.00010 -0.00049 3.14134 3.14052 -0.00084 3.14142 0.00006 0.00013 -3.14124 -3.14096 0.00041 0.00040 -3.14142 0.00002 3.14138 -3.14073 0.00063 0.00003 3.14143 -3.14110 0.00030 -0.00014 3.14147 -3.14150 0.00012 0.00012 -3.14150 -3.14128 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000026 0.005434 0.001544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.540167e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 14 14 15 15 16 13 5 8 8 6 7 8 11 12 9 17 10 18 13 19 13 20 14 21 15 22 16 23 16 24 25 1.8193 1.4298 1.4069 1.2533 1.4199 1.4195 1.491 1.4152 1.4137 1.4085 1.0946 1.4098 1.0926 1.4103 1.0934 1.41 1.0935 1.4147 1.0899 1.4097 1.0942 1.4126 1.0955 1.4154 1.0952 1.0951 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 7 2 2 11 4 4 9 4 4 10 2 2 3 6 6 13 7 7 13 5 5 14 5 5 15 1 1 9 11 11 16 12 12 16 14 14 15 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 7 8 8 11 12 12 9 17 17 10 18 18 3 4 4 13 19 19 13 20 20 14 21 21 15 22 22 9 10 10 16 23 23 16 24 24 15 25 25 125.4091 119.6763 117.5821 122.7415 125.6858 112.8827 121.4313 120.5449 118.7818 120.6733 120.3044 119.5016 120.194 124.7106 110.5608 124.7286 118.5909 120.93 120.4791 118.785 120.854 120.361 118.1427 120.6845 121.1728 119.4586 119.0665 121.4749 118.9821 118.9194 122.0985 121.2743 118.7524 119.9733 120.1528 119.5652 120.282 119.5403 120.2464 120.2134 -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 = 0.0001|-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 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 D55 8 8 5 5 7 7 8 8 6 6 8 8 6 6 7 7 2 2 12 12 2 2 11 11 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 20 5 5 21 21 5 5 22 22 11 11 23 23 12 12 24 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 8 8 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 11 12 3 4 9 17 9 17 10 18 10 18 2 3 2 3 14 21 14 21 15 22 15 22 13 19 13 19 13 20 13 20 1 10 1 10 1 9 1 9 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 1.0428 -179.1514 0.3512 -179.6067 0.0213 179.9892 -179.8998 0.0681 0.0083 -179.9561 179.9251 -0.0393 179.7881 -0.1698 -0.1304 179.9117 179.7882 -0.2692 -0.0021 179.9405 -179.8168 0.1545 -0.0017 179.9696 -0.0281 179.9532 -179.9954 -0.0141 -0.0297 179.9826 179.9344 -0.0533 179.9929 0.006 0.0115 -179.9754 -179.964 0.0229 0.0237 -179.9894 0.0001 179.9877 -179.9423 0.0453 0.0076 179.9886 -179.963 0.018 0.0057 179.9912 -179.9817 0.0038 -0.0096 -179.9951 -179.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.59089999999992 AuxInfo=1/0/N:16,14,15,11,12,6,7,9,10,4,13,5,8,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s4;s4;s2s3s4;s6;s7;s5;s5;s1s9s10;s11;s12;s14s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.584965 0.000000 6.761671 2.283469 0.000000 4.490681 2.335664 2.421033 0.000000 7.986205 1.402056 2.833200 3.688712 0.000000 3.984188 3.637536 2.897860 1.406574 4.905398 0.000000 3.985526 2.672450 3.658726 1.404048 4.052580 2.440309 0.000000 5.971884 1.391997 1.204523 1.481965 2.465436 2.471640 2.522552 0.000000 2.692350 4.760032 4.290839 2.425507 6.107577 1.395077 2.815565 3.761016 0.000000 2.692261 4.068379 4.839682 2.424001 5.444669 2.814290 1.396295 3.795239 2.448820 0.000000 8.896024 2.484275 2.777387 4.434961 1.395019 5.424217 5.106114 2.996167 6.748541 6.495514 0.000000 8.571090 2.324864 4.189929 4.616320 1.404993 5.946284 4.599533 3.643842 7.015996 5.914477 2.459012 0.000000 1.722925 4.904092 5.065442 2.767755 6.305689 2.402818 2.403791 4.249058 1.398477 1.397666 7.180111 6.977576 0.000000 10.245498 3.720346 4.131342 5.809018 2.392917 6.821613 6.384650 4.385256 8.143162 7.780351 1.399586 2.810573 8.536690 0.000000 9.964366 3.615736 5.173476 5.943895 2.399505 7.235146 5.989418 4.843006 8.359703 7.305147 2.817215 1.394164 8.365544 2.426487 0.000000 10.726224 4.159303 5.152666 6.446980 2.764248 7.613255 6.758841 5.142987 8.857332 8.132913 2.431101 2.426595 9.060302 1.397555 1.401737 0.000000 4.858371 4.012207 2.596533 2.168137 5.099276 1.095093 3.428154 2.660211 2.166381 3.909284 5.343079 6.291835 3.403228 6.718209 7.482371 7.667777 0.000000 4.858662 2.306203 3.949822 2.166540 3.533095 3.428898 1.094854 2.745952 3.910339 2.166742 4.757944 3.799271 3.403310 5.910917 5.178115 6.087889 4.325610 0.000000 2.843820 5.744039 4.972050 3.419508 7.053037 2.165217 3.906189 4.635921 1.090692 3.433652 7.581429 8.027345 2.168257 8.979177 9.350224 9.775075 2.506154 5.000996 0.000000 2.843777 4.711480 5.794580 3.417421 6.017106 3.904764 2.165763 4.684749 3.433571 1.090541 7.179906 6.265643 2.167298 8.391034 7.630359 8.590202 4.999793 2.505678 4.328714 0.000000 8.690238 2.782511 2.138390 4.222089 2.174027 4.975379 5.147714 2.757668 6.349381 6.486514 1.092074 3.448863 6.972521 2.171744 3.909259 3.423489 4.704637 5.025186 7.075975 7.292293 0.000000 8.067837 2.498954 4.663962 4.525068 2.165440 5.910240 4.192384 3.873171 6.816155 5.389966 3.433742 1.086754 6.573116 3.897050 2.173233 3.422483 6.427682 3.251214 7.871464 5.584409 4.333421 0.000000 11.024133 4.625272 4.601561 6.547727 3.383524 7.428918 7.257479 5.082640 8.790291 8.646267 2.154079 3.900860 9.305063 1.090300 3.414272 2.160084 7.183861 6.868960 9.552279 9.316788 2.491905 4.987346 0.000000 10.558942 4.477113 6.198806 6.761613 3.392739 8.096629 6.634085 5.775894 9.146834 7.877695 3.907027 2.153045 9.027168 3.412434 1.089837 2.162303 8.421826 5.724307 10.167711 8.073774 4.999074 2.506906 4.311884 0.000000 11.807799 5.246541 6.166752 7.533755 3.852201 8.688676 7.835160 6.217577 9.941742 9.203407 3.414663 3.409040 10.145936 2.158170 2.159786 1.087953 8.711458 7.136489 10.852192 9.632170 4.319860 4.321083 2.486941 2.485789 0.000000 1.8009999 0.1763754 0.1610359 -9.97383 -9.93667 -9.93048 -9.93044 -9.93010 -9.93009 -9.91191 -9.91139 -9.91029 -9.90693 -9.90667 -9.20041 -7.02564 -7.01248 -7.01159 -1.04438 -0.97032 -0.84589 -0.79685 -0.78759 -0.71636 -0.70830 -0.69065 -0.68153 -0.61345 -0.58184 -0.56913 -0.55511 -0.52270 -0.49936 -0.45757 -0.45436 -0.44120 -0.43137 -0.42692 -0.41577 -0.40534 -0.40320 -0.39550 -0.38525 -0.37490 -0.35558 -0.35171 -0.34199 -0.33222 -0.32001 -0.31083 -0.30886 -0.29983 -0.28308 -0.25535 -0.24195 -0.23795 -0.23516 -0.21619 -0.09509 -0.06040 -0.04269 -0.03489 0.00100 0.01243 0.07072 0.09320 0.09465 0.10462 0.11419 0.13007 0.13251 0.13877 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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 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 -100.71923 -18.81930 -18.77222 -10.04116 -9.97823 -9.97383 -9.93667 -9.93048 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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 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 O 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 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 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 0.74382 1.22404 0.97438 1.00991 1.08847 0.92509 1.78491 1.80220 1.80183 0.22810 0.22738 0.22711 0.70391 0.91642 0.91503 0.55403 0.94757 0.92059 1.13225 0.85939 0.94090 0.88941 1.02503 1.22692 1.21729 0.20270 0.44227 0.37764 1.13243 0.85922 0.97165 0.83793 1.29278 1.04301 1.08355 0.39579 0.33358 0.25552 1.17429 0.81388 0.75387 0.45657 0.89500 0.84383 0.89591 -0.05407 0.09980 -0.10440 1.17443 0.81399 0.77735 0.28151 0.73630 0.84839 0.96552 -0.08079 0.17983 -0.09839 1.17438 0.81400 0.75593 0.54955 0.92195 0.79941 0.89604 0.02824 0.20401 0.18648 1.17439 0.81396 0.75647 0.55655 0.94666 0.79283 0.87600 0.07574 0.18534 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-3.8727 -205.9466 5.2461 0.0349 -25.1096 8.9254 -21.6850 -42.1794 -6.4925 -0.7582 -3.9576 -7102.8503 -264.3582 -670.5172 66.2914 -235.3647 -11.8854 142.3603 -157.4264 117.5104 -1316.7333 -1239.6720 -155.4452 -34.7229 -55.3084 6.2202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:16,14,15,11,12,6,7,9,10,4,13,5,8,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s4;s4;s2s3s4;s6;s7;s5;s5;s1s9s10;s11;s12;s14s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.779139 0.000000 6.873418 2.357574 0.000000 4.624305 2.382416 2.433699 0.000000 8.208291 1.429774 2.952083 3.764618 0.000000 4.098134 3.690251 2.871543 1.419913 4.985356 0.000000 4.100050 2.755588 3.712530 1.419457 4.163747 2.454947 0.000000 6.114135 1.406903 1.253274 1.491008 2.520845 2.489935 2.554857 0.000000 2.790172 4.838470 4.279650 2.456161 6.211904 1.408477 2.838565 3.796160 0.000000 2.789029 4.165418 4.886543 2.453991 5.570583 2.833897 1.409834 3.838600 2.467871 0.000000 9.133396 2.531355 2.894150 4.528070 1.415208 5.509747 5.243338 3.070567 6.858072 6.645036 0.000000 8.822536 2.369509 4.332289 4.713291 1.413661 6.056371 4.726629 3.715875 7.153584 6.063051 2.467347 0.000000 1.819259 5.001021 5.087369 2.805047 6.430117 2.423630 2.426956 4.295016 1.410314 1.409994 7.318867 7.131628 0.000000 10.499759 3.782649 4.269876 5.917534 2.427551 6.924418 6.536650 4.476787 8.269313 7.946140 1.414739 2.819988 8.691918 0.000000 10.232122 3.683254 5.344251 6.060810 2.438386 7.363388 6.135513 4.940949 8.513523 7.471444 2.844998 1.409676 8.536133 2.443453 0.000000 11.002561 4.239138 5.324382 6.574364 2.815885 7.742892 6.923557 5.253164 9.011310 8.314525 2.464138 2.448475 9.237937 1.412624 1.415405 0.000000 4.970521 4.038117 2.527720 2.170445 5.151134 1.094566 3.439251 2.662043 2.180556 3.928282 5.392029 6.377401 3.424956 6.786783 7.586729 7.768146 0.000000 4.963959 2.397292 4.031351 2.176229 3.657275 3.442463 1.092563 2.780480 3.931087 2.175013 4.915175 3.933466 3.422462 6.084478 5.333342 6.269610 4.335598 0.000000 2.919492 5.820183 4.946819 3.452018 7.153769 2.182312 3.931899 4.671576 1.093410 3.454336 7.681464 8.165086 2.179188 9.095912 9.503431 9.923564 2.528866 5.024445 0.000000 2.915567 4.817327 5.855693 3.450092 6.154391 3.927277 2.182787 4.733468 3.453625 1.093474 7.345539 6.425299 2.177695 8.574760 7.808982 8.787923 5.021718 2.520113 4.349646 0.000000 8.912919 2.814364 2.214990 4.303242 2.182862 5.043994 5.274769 2.817685 6.441465 6.624869 1.089886 3.454138 7.097049 2.187597 3.934870 3.454745 4.732594 5.171229 7.156341 7.447034 0.000000 8.312684 2.527107 4.798120 4.610974 2.167638 6.019918 4.297846 3.931364 6.955222 5.523784 3.447086 1.094192 6.722157 3.913900 2.189784 3.449583 6.518577 3.348802 8.015597 5.725582 4.342480 0.000000 11.271974 4.685593 4.719886 6.651295 3.418323 7.520764 7.409510 5.169198 8.904788 8.811050 2.166279 3.915518 9.453774 1.095537 3.437756 2.177623 7.237957 7.046609 9.653847 9.502634 2.506023 5.009381 0.000000 10.821437 4.539735 6.373759 6.873756 3.430071 8.226023 6.768257 5.870708 9.301753 8.034585 3.940216 2.170321 9.194102 3.439100 1.095228 2.183182 8.531945 5.861319 10.325251 8.241167 5.030078 2.521457 4.347507 0.000000 12.092324 5.333665 6.344388 7.668110 3.910969 8.824688 8.007901 6.335006 10.102148 9.393768 3.453647 3.441173 10.331288 2.180180 2.182332 1.095089 8.818013 7.327319 11.006506 9.840428 4.357719 4.358863 2.511570 2.518753 0.000000 1.7725394 0.1685085 0.1538836 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= 177 177 177 177 177 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 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= 7021 NPrTT= 35873 LenC2= 6041 LenP2D= 20016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.84D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1110.06698356986 -1110.05404450593 0.012939063937 -1110.23451549110 -0.180470985174 -1109.77290741882 0.461608072281 -1110.31659122287 -0.543683804046 -1110.35592521080 -0.039333987936 -1110.35822407106 -0.002298860264 -1110.35831623905 -0.000092167982 -1110.35832685918 -0.000010620135 -1110.35832926918 -0.000002409997 -1110.35838536416 -0.000056094982 -1110.35838544500 -0.000000080843 -1110.35838538498 0.000000060021 -1110.35838552728 -0.000000142300 -1110.35838553734 -0.000000010060 -1110.35838553795 -0.000000000612 -1110.35838553801 -0.000000000056 -1110.35838553801 -0.000000000003 -1110.35838554 18 1.106751851364e+03 -4.704468358369e+03 1.439652457023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50900169e-01 -2.72659562e-01 4.29434397e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.043423772 -0.005763471 0.012069628 0.004259499 -0.005681955 0.009826532 -0.012266114 0.035855337 -0.062649137 -0.007122124 0.004430735 -0.007756049 0.005776250 -0.002864182 0.009821174 -0.001093347 0.004622271 -0.007864476 -0.006203444 -0.005603701 0.008764006 0.021035742 -0.028359778 0.050679692 0.002354568 0.004385386 -0.006753025 -0.003029121 -0.004000556 0.006001248 0.000590640 0.003983998 -0.015375517 -0.001866096 0.000024223 -0.001034542 -0.020113721 0.002909678 -0.005980408 -0.005902065 0.001597539 -0.006294812 -0.005812565 -0.003051910 0.010223022 -0.011230436 -0.000434042 0.000399408 -0.001092945 -0.000343543 0.000417166 0.001551194 0.000969214 -0.001504296 0.002125700 0.000465849 -0.000540411 0.001339029 -0.000978981 0.001584252 -0.001485322 -0.000820413 0.002609287 0.003504005 -0.000812296 0.002754382 -0.001720819 0.000763847 -0.002871327 -0.001933182 -0.001061867 0.003265938 -0.005089097 -0.000231382 0.000208266 0.062649137 0.013254878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1110.37006711718 -1110.37031497978 -0.000247862603 -1110.37031558874 -0.000000608964 -1110.37037499480 -0.000059406054 -1110.37036739495 0.000007599848 -1110.37037560103 -0.000008206074 -1110.37037583252 -0.000000231497 -1110.37037589629 -0.000000063769 -1110.37037589683 -0.000000000542 -1110.37037589705 -0.000000000216 -1110.37037589706 -0.000000000012 -1110.37037590 11 1.105860881384e+03 -4.666047071823e+03 1.420972112091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 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 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 -100.716467 -18.828546 -18.773754 -10.047744 -9.987052 -9.981980 -9.944914 -9.937281 -9.936899 -9.936875 -9.935425 -9.919184 -9.918635 -9.917156 -9.914691 -9.914033 -9.195480 -7.021223 -7.007651 -7.007036 -1.025587 -0.953589 -0.827108 -0.789771 -0.779356 -0.714244 -0.707119 -0.689056 -0.683346 -0.613943 -0.581144 -0.568487 -0.555537 -0.523825 -0.498363 -0.458491 -0.450882 -0.437234 -0.427587 -0.421088 -0.417066 -0.404227 -0.403174 -0.397965 -0.386042 -0.367735 -0.352230 -0.345866 -0.344539 -0.333105 -0.323029 -0.309799 -0.305659 -0.296904 -0.281024 -0.255927 -0.240850 -0.240479 -0.237149 -0.220265 -0.103623 -0.064926 -0.048224 -0.042317 -0.025625 -0.009525 0.051872 0.084955 0.089981 0.094813 0.106529 0.124212 0.127781 0.134016 0.134894 0.137731 0.150965 0.165903 0.167852 0.171467 0.187139 0.204307 0.217231 0.232069 0.235644 0.248980 0.261446 0.263997 0.271433 0.280192 0.284253 0.288711 0.311107 0.313248 0.321374 0.324779 0.333391 0.334645 0.340948 0.346950 0.350095 0.362710 0.364439 0.370270 0.372459 0.381674 0.384447 0.391572 0.398850 0.401460 0.402287 0.415393 0.417681 0.436392 0.444386 0.448200 0.470686 0.472640 0.478558 0.486031 0.504780 0.511798 0.569717 0.585067 0.598151 0.600444 0.610713 0.618966 0.622397 0.647722 0.662642 0.675209 0.684459 0.700456 0.716959 0.730356 0.751968 0.794543 0.813765 0.839542 0.864233 0.879430 0.902415 0.911771 0.918177 0.938039 0.950849 0.965507 0.997821 1.003266 1.032374 1.042154 1.078616 1.080411 1.120693 1.164365 1.189990 1.204124 1.243240 1.279730 1.312981 1.371606 1.441729 1.468006 1.677526 1.739738 5.861559 5.893526 5.896277 8.794226 22.235821 22.287006 22.447839 22.517692 22.543538 22.546823 22.551130 22.617914 22.638333 22.662560 22.677132 22.750547 22.759795 41.507121 41.541682 217.695867 137.016876 29.114881 29.116688 15.956712 15.956666 15.957546 15.953644 15.954403 15.954563 15.954847 15.954561 15.955846 15.954781 15.955923 15.956143 15.954578 21.398088 20.479060 20.497401 20.497752 2.511185 2.796187 1.867139 1.670834 2.137597 1.891425 1.666827 1.647639 1.866609 1.891438 1.542950 1.575765 1.599725 1.428667 1.352703 1.284653 1.739700 1.643479 1.530539 1.507308 1.555415 1.284898 1.730188 1.550453 1.226919 1.135421 1.884347 1.311067 1.676224 1.425478 1.687614 1.781187 1.638427 1.900840 2.382647 1.149104 2.429993 1.753191 1.199970 1.533723 1.854074 1.400526 1.385229 1.566676 2.679107 2.017640 2.432719 1.794738 1.352463 1.838682 1.495726 1.179297 1.409497 1.283001 1.476069 1.455954 1.457277 1.311722 1.694365 1.787811 1.233465 1.411802 1.167821 1.356327 1.227964 1.572912 1.502068 1.284388 1.800549 1.337193 1.305165 1.384787 1.317906 1.694744 1.870419 1.326922 1.646925 1.388242 1.809121 1.773613 1.880345 1.832377 1.506226 1.409874 1.486386 1.833016 1.591671 1.501188 2.151318 2.275752 1.505570 1.980514 2.289827 2.151569 2.269989 1.498031 1.984119 1.505310 2.211820 1.532233 2.800038 2.645897 2.272426 2.156294 3.269915 2.477035 2.779434 2.241835 2.805478 2.110361 2.092068 3.221499 2.341449 3.014406 2.703898 2.726751 2.788370 2.621602 2.711135 2.544795 2.923944 2.792534 2.732469 2.813292 2.843640 2.898036 2.952666 3.068188 2.944680 2.976917 3.001365 3.105286 3.357861 2.984750 2.605863 2.597428 2.600173 3.031406 2.839726 2.858770 2.786662 2.935127 2.990179 2.981389 5.068250 5.373713 16.518698 16.514631 16.580603 34.860330 57.409708 57.407561 57.407406 57.406300 57.405791 57.407079 57.402135 57.392695 57.391583 57.395530 57.396819 57.381648 57.381778 105.848548 105.840265 561.920346 1.105860881384D+03 PT1534.100S 2018-02-19T09:23:48.000+01:00 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 O C C C C C C C C C C C C C H H H H H H H H H 0.005216 -0.313812 -0.205458 0.225308 0.401858 -0.329988 -0.307646 0.152601 -0.209786 -0.200960 -0.323708 -0.416346 -0.142427 -0.219248 -0.194656 -0.250449 0.271797 0.275697 0.262094 0.260544 0.301368 0.257399 0.233755 0.233216 0.233631 0.00000 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0.56972 0.58507 0.59815 0.60044 0.61071 0.61897 0.62240 0.64772 0.66264 0.67521 0.68446 0.70046 0.71696 0.73036 0.75197 0.79454 0.81376 0.83954 0.86423 0.87943 0.90242 0.91177 0.91818 0.93804 0.95085 0.96551 0.99782 1.00327 1.03237 1.04215 1.07862 1.08041 1.12069 1.16437 1.18999 1.20412 1.24324 1.27973 1.31298 1.37161 1.44173 1.46801 1.67753 1.73974 5.86156 5.89353 5.89628 8.79423 22.23582 22.28701 22.44784 22.51769 22.54354 22.54682 22.55113 22.61791 22.63833 22.66256 22.67713 22.75055 22.75979 41.50712 41.54168 217.69587 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 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 -100.71647 -18.82855 -18.77375 -10.04774 -9.98705 -9.98198 -9.94491 -9.93728 -9.93690 -9.93687 -9.93543 -9.91918 -9.91864 -9.91716 -9.91469 -9.91403 -9.19548 -7.02122 -7.00765 -7.00704 -1.02559 -0.95359 -0.82711 -0.78977 -0.77936 -0.71424 -0.70712 -0.68906 -0.68335 -0.61394 -0.58114 -0.56849 -0.55554 -0.52383 -0.49836 -0.45849 -0.45088 -0.43723 -0.42759 -0.42109 -0.41707 -0.40423 -0.40317 -0.39796 -0.38604 -0.36774 -0.35223 -0.34587 -0.34454 -0.33310 -0.32303 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 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 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 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 0.74384 1.22401 0.97467 1.01028 1.08969 0.92815 1.78346 1.80222 1.80177 0.22872 0.22774 0.22738 0.67877 0.91231 0.91095 0.58905 0.96782 0.93900 1.13230 0.85938 0.94285 0.89704 1.01205 1.23062 1.20269 0.21203 0.44923 0.37814 1.13252 0.85915 0.97520 0.86046 1.29910 1.02702 1.05215 0.42162 0.35392 0.25650 1.17433 0.81392 0.75338 0.47134 0.88688 0.82563 0.90205 -0.06909 0.15258 -0.14006 1.17448 0.81403 0.77588 0.30946 0.71961 0.85569 0.94711 -0.07888 0.15144 -0.06703 1.17441 0.81401 0.75681 0.55817 0.91240 0.77288 0.91747 0.02379 0.20823 0.18224 1.17441 0.81399 0.75662 0.56310 0.93802 0.76996 0.89403 0.08473 0.19934 0.12116 1.17461 0.81385 0.80400 0.24004 0.88475 0.75455 0.80810 0.08755 0.15683 0.11692 1.17438 0.81409 0.75345 0.52612 0.93892 0.79631 0.88403 0.08611 0.18988 0.04460 1.17438 0.81409 0.75367 0.51746 0.90495 0.80217 0.91145 -0.05381 0.21294 0.15926 1.17436 0.81411 0.75348 0.53826 0.92063 0.79578 0.90937 0.00743 0.23072 0.17645 1.17436 0.81409 0.75148 0.55357 0.92777 0.79959 0.89622 0.08213 0.22938 0.17546 1.17454 0.81397 0.75664 0.63218 0.77061 0.83357 0.91770 -0.03747 0.20043 0.03553 1.17442 0.81413 0.75609 0.53489 0.91628 0.78064 0.90426 0.01638 0.21270 0.10030 1.17442 0.81417 0.75739 0.51459 0.91249 0.78469 0.90602 -0.00745 0.22051 0.11815 1.17441 0.81418 0.75537 0.53017 0.94022 0.78366 0.88154 0.14776 0.19890 0.01961 0.50899 0.21527 0.51100 0.21702 0.51059 0.22694 0.51073 0.22900 0.50619 0.18897 0.51215 0.23648 0.51511 0.25405 0.51540 0.25270 0.51526 0.25295 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 O C C C C C C C C C C C C C H H H H H H H H H -0.039848 -0.316330 -0.237637 0.229036 0.398206 -0.320414 -0.315365 0.158809 -0.207882 -0.196564 -0.320588 -0.404053 -0.097710 -0.210078 -0.194972 -0.245827 0.275747 0.271989 0.262465 0.260274 0.304840 0.251369 0.230847 0.231900 0.231788 0.00000 -4.99335230e-01 -2.54952675e-01 4.93012725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2692 -0.6480 1.2531 1.8976 -92.0646 -102.0014 -94.0672 2.3512 -4.0984 -4.6879 3.9798 -5.9570 1.9772 2.3512 -4.0984 -4.6879 -240.5432 4.0183 2.1099 -33.7798 7.5960 -25.7424 -39.0677 -6.9783 -1.0750 1.5102 -7508.2206 -254.3763 -700.4319 48.2159 -271.7654 -25.8548 145.6566 -168.9667 115.2634 -1379.0388 -1300.7428 -155.7035 -50.7831 -60.3320 1.2261 0 -1110.3703759 8.454E-9 5.651E-5 2.9588763,-4.4288543,1.469978,1.748079,-3.0470747,-3.4853265 C01 [X(C13H9Cl1O2)] -0.4993352 -0.2549527 0.4930127 @ 0.000003839 0.000001911 0.000002480 -0.000192157 -0.000105202 0.000174679 -0.000021349 -0.000046732 0.000066838 -0.000103899 0.000001970 0.000000658 0.000070540 0.000034768 0.000001665 0.000030283 -0.000005401 0.000013574 0.000036764 -0.000004629 0.000010397 0.000244947 0.000117458 -0.000224800 0.000003020 -0.000005144 0.000003899 0.000002851 0.000007331 -0.000006125 -0.000036855 -0.000013456 0.000011277 -0.000017655 0.000006829 -0.000031065 -0.000063889 0.000007845 -0.000018337 0.000023766 -0.000013706 0.000002936 0.000005889 -0.000005049 -0.000019215 0.000008252 0.000016598 0.000013007 0.000003798 -0.000005314 -0.000004823 0.000000637 0.000005917 0.000000491 -0.000002345 -0.000000342 -0.000002582 -0.000002975 0.000004742 0.000002795 -0.000009960 -0.000001583 -0.000004338 -0.000001624 0.000003691 0.000010409 0.000004460 -0.000005560 -0.000004494 0.000009583 0.000004581 0.000003132 0.000004076 -0.000001524 -0.000002457 223.59089999999992 AuxInfo=1/0/N:16,14,15,11,12,6,7,9,10,4,13,5,8,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s4;s4;s2s3s4;s6;s7;s5;s5;s1s9s10;s11;s12;s14s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000260766 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.59089999999992 0 1 AuxInfo=1/0/N:16,14,15,11,12,6,7,9,10,4,13,5,8,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s4;s4;s2s3s4;s6;s7;s5;s5;s1s9s10;s11;s12;s14s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2549.inp" -scrdir="/scratch/" chk=000260766-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 000260766 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000065 0.047956 0.016558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.389078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.8436890969 186 432 186 60 60 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 0 223.59089999999992 AuxInfo=1/0/N:16,14,15,11,12,6,7,9,10,4,13,5,8,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s4;s4;s2s3s4;s6;s7;s5;s5;s1s9s10;s11;s12;s14s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.779139 0.000000 6.873419 2.357575 0.000000 4.624305 2.382416 2.433700 0.000000 8.208292 1.429774 2.952083 3.764618 0.000000 4.098134 3.690252 2.871543 1.419914 4.985357 0.000000 4.100050 2.755588 3.712530 1.419457 4.163747 2.454948 0.000000 6.114136 1.406903 1.253274 1.491008 2.520845 2.489936 2.554857 0.000000 2.790172 4.838470 4.279650 2.456161 6.211904 1.408476 2.838565 3.796160 0.000000 2.789029 4.165418 4.886543 2.453992 5.570584 2.833897 1.409835 3.838601 2.467871 0.000000 9.133397 2.531355 2.894151 4.528071 1.415208 5.509748 5.243338 3.070567 6.858072 6.645037 0.000000 8.822536 2.369508 4.332289 4.713291 1.413661 6.056371 4.726629 3.715875 7.153584 6.063051 2.467348 0.000000 1.819259 5.001022 5.087369 2.805047 6.430117 2.423629 2.426957 4.295016 1.410313 1.409994 7.318867 7.131628 0.000000 10.499759 3.782648 4.269876 5.917533 2.427550 6.924418 6.536649 4.476786 8.269312 7.946140 1.414738 2.819988 8.691918 0.000000 10.232121 3.683253 5.344251 6.060810 2.438385 7.363388 6.135513 4.940948 8.513522 7.471444 2.844998 1.409676 8.536133 2.443453 0.000000 11.002561 4.239137 5.324382 6.574363 2.815884 7.742893 6.923556 5.253163 9.011309 8.314525 2.464137 2.448475 9.237937 1.412624 1.415405 0.000000 4.970520 4.038117 2.527721 2.170446 5.151134 1.094566 3.439251 2.662043 2.180556 3.928282 5.392029 6.377401 3.424955 6.786783 7.586729 7.768146 0.000000 4.963960 2.397293 4.031351 2.176229 3.657275 3.442464 1.092562 2.780480 3.931086 2.175014 4.915175 3.933466 3.422463 6.084477 5.333342 6.269610 4.335598 0.000000 2.919491 5.820184 4.946820 3.452019 7.153770 2.182312 3.931900 4.671577 1.093411 3.454336 7.681465 8.165086 2.179188 9.095912 9.503431 9.923564 2.528866 5.024445 0.000000 2.915567 4.817327 5.855694 3.450092 6.154391 3.927277 2.182787 4.733468 3.453625 1.093474 7.345540 6.425298 2.177696 8.574759 7.808981 8.787922 5.021717 2.520113 4.349646 0.000000 8.912920 2.814365 2.214990 4.303242 2.182862 5.043995 5.274770 2.817685 6.441465 6.624870 1.089887 3.454139 7.097049 2.187597 3.934870 3.454745 4.732595 5.171230 7.156342 7.447035 0.000000 8.312684 2.527106 4.798119 4.610973 2.167637 6.019918 4.297846 3.931364 6.955221 5.523784 3.447086 1.094192 6.722157 3.913900 2.189784 3.449583 6.518577 3.348802 8.015597 5.725582 4.342480 0.000000 11.271974 4.685593 4.719886 6.651295 3.418323 7.520765 7.409509 5.169197 8.904788 8.811050 2.166279 3.915519 9.453773 1.095537 3.437756 2.177623 7.237957 7.046608 9.653847 9.502634 2.506023 5.009381 0.000000 10.821437 4.539734 6.373759 6.873755 3.430071 8.226023 6.768256 5.870707 9.301752 8.034585 3.940216 2.170321 9.194101 3.439100 1.095228 2.183182 8.531944 5.861319 10.325251 8.241166 5.030078 2.521457 4.347507 0.000000 12.092324 5.333665 6.344388 7.668110 3.910969 8.824689 8.007901 6.335006 10.102148 9.393769 3.453647 3.441174 10.331289 2.180180 2.182333 1.095090 8.818013 7.327319 11.006507 9.840428 4.357719 4.358863 2.511570 2.518754 0.000000 C13H9ClO2 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 0 223.59089999999992 AuxInfo=1/0/N:16,14,15,11,12,6,7,9,10,4,13,5,8,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s4;s4;s2s3s4;s6;s7;s5;s5;s1s9s10;s11;s12;s14s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7725393 0.1685085 0.1538836 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= 7021 NPrTT= 35873 LenC2= 6041 LenP2D= 20016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.84D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1110.09042780363 -1110.01244083111 0.077986972518 -1110.22243684784 -0.209996016725 -1110.23108107719 -0.008644229348 -1110.36036893260 -0.129287855416 -1110.36906666849 -0.008697735891 -1110.37017992303 -0.001113254543 -1110.37040246455 -0.000222541515 -1110.37041517294 -0.000012708393 -1110.37042371472 -0.000008541776 -1110.37042121575 0.000002498971 -1110.37042429363 -0.000003077887 -1110.37042420371 0.000000089919 -1110.37042433589 -0.000000132175 -1110.37042433985 -0.000000003958 -1110.37042434012 -0.000000000276 -1110.37042434014 -0.000000000017 -1110.37042434013 0.000000000008 -1110.37042434 18 1.105860607674e+03 -4.666046235423e+03 1.420971514312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509286. 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= 17391 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= 9.69D-15 1.28D-09 XBig12= 6.09D+02 1.37D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 1.17D+02 2.98D+00. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 7.17D-01 1.33D-01. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 6.94D-04 4.45D-03. 66 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 1.87D-07 3.65D-05. 14 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 2.78D-11 4.88D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 5.91D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.578 1.069 154.145 0.088 0.309 57.588 468.986 12.860 356.165 0.133 0.738 83.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1169.200S 2018-02-19T09:28:48.000+01:00 -100.71648 -18.82856 -18.77376 -10.04776 -9.98706 -9.98198 -9.94493 -9.93729 -9.93691 -9.93689 -9.93544 -9.91918 -9.91863 -9.91715 -9.91469 -9.91402 -9.19549 -7.02123 -7.00766 -7.00704 -1.02559 -0.95360 -0.82712 -0.78977 -0.77936 -0.71425 -0.70713 -0.68905 -0.68335 -0.61395 -0.58115 -0.56849 -0.55554 -0.52383 -0.49837 -0.45849 -0.45089 -0.43724 -0.42759 -0.42110 -0.41707 -0.40423 -0.40318 -0.39797 -0.38604 -0.36775 -0.35224 -0.34586 -0.34454 -0.33311 -0.32303 -0.30980 -0.30566 -0.29691 -0.28103 -0.25594 -0.24086 -0.24048 -0.23715 -0.22026 -0.10363 -0.06493 -0.04822 -0.04232 -0.02563 -0.00953 0.05186 0.08495 0.08997 0.09481 0.10651 0.12421 0.12777 0.13402 0.13488 0.13771 0.15096 0.16587 0.16785 0.17145 0.18711 0.20428 0.21724 0.23204 0.23552 0.24896 0.26134 0.26391 0.27143 0.28018 0.28421 0.28870 0.31109 0.31321 0.32136 0.32480 0.33335 0.33463 0.34091 0.34695 0.35008 0.36271 0.36444 0.37027 0.37244 0.38169 0.38443 0.39158 0.39883 0.40145 0.40225 0.41540 0.41766 0.43635 0.44438 0.44821 0.47069 0.47263 0.47856 0.48603 0.50478 0.51180 0.56973 0.58504 0.59816 0.60045 0.61071 0.61897 0.62241 0.64771 0.66261 0.67519 0.68448 0.70043 0.71695 0.73039 0.75198 0.79456 0.81375 0.83957 0.86423 0.87943 0.90240 0.91176 0.91816 0.93804 0.95084 0.96546 0.99785 1.00325 1.03234 1.04214 1.07864 1.08032 1.12069 1.16434 1.18998 1.20406 1.24320 1.27973 1.31294 1.37161 1.44172 1.46798 1.67749 1.73973 5.86153 5.89354 5.89625 8.79420 22.23581 22.28700 22.44783 22.51769 22.54354 22.54681 22.55112 22.61792 22.63832 22.66256 22.67712 22.75054 22.75979 41.50711 41.54167 217.69585 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 O C C C C C C C C C C C C C H H H H H H H H H -0.039893 -0.316201 -0.237492 0.228922 0.398098 -0.320530 -0.315252 0.158483 -0.207966 -0.196565 -0.320253 -0.404140 -0.097575 -0.210076 -0.194985 -0.245860 0.275795 0.271990 0.262508 0.260286 0.304783 0.251382 0.230833 0.231898 0.231809 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 Cl O O C C C C C C C C C C C C C -0.039893 -0.316201 -0.237492 0.228922 0.398098 -0.044735 -0.043261 0.158483 0.054542 0.063721 -0.015469 -0.152758 -0.097575 0.020757 0.036913 -0.014051 0.00000 4.73829926e-01 -5.76688135e-01 9.13938817e-03 2.82578256e+02 1.06891258e+00 1.54145110e+02 8.84319425e-02 3.09326952e-01 5.75881837e+01 -2.9906 0.0011 0.0015 0.0017 9.2228 11.4925 25.3409 34.9394 69.8531 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 25.1055 34.8324 69.8529 74.6852 94.8759 190.0737 219.0706 231.2787 283.2726 304.9318 327.6503 395.1873 409.6261 410.3240 472.0106 503.7712 513.0891 572.6372 608.7288 623.2602 661.8900 693.1691 705.5921 738.0468 762.0897 765.8245 819.2964 838.7570 843.9676 851.6998 924.7484 977.2877 978.7929 985.6956 988.4992 996.9051 997.3075 1019.7863 1042.3821 1071.5127 1081.7195 1109.9174 1152.4273 1170.8032 1178.7023 1193.4540 1238.3746 1291.6655 1311.6649 1376.9139 1383.6002 1398.5386 1442.7940 1469.1039 1472.6892 1576.5949 1589.3488 1598.0059 1607.8100 1624.5323 3133.8611 3144.7830 3158.1695 3160.6780 3166.5908 3173.3207 3177.9125 3188.7409 3212.6423 4.3670 5.4204 7.2777 7.8351 8.6860 7.1997 9.3052 5.7747 6.8584 5.8803 8.3841 7.7933 2.9427 2.9107 3.4333 3.1240 8.1367 7.9941 6.4907 7.1552 4.8917 2.2785 7.7839 3.8061 8.1555 1.5366 7.3901 1.2578 1.2513 1.5778 1.3985 1.3595 1.3564 6.2925 1.3625 1.3036 5.2017 2.6047 3.2903 2.7520 1.5146 1.3420 2.4103 1.0670 1.1231 1.4271 4.2855 1.2501 1.3295 5.4919 9.2587 4.1746 2.2803 2.2078 2.4411 8.3295 6.3725 6.2886 6.4690 11.2927 1.0854 1.0903 1.0890 1.0949 1.0896 1.1000 1.0970 1.0967 1.0946 0.0016 0.0039 0.0209 0.0257 0.0461 0.1533 0.2631 0.1820 0.3243 0.3221 0.5303 0.7171 0.2909 0.2887 0.4507 0.4671 1.2621 1.5445 1.4171 1.6376 1.2627 0.6450 2.2832 1.2215 2.7907 0.5310 2.9227 0.5213 0.5251 0.6743 0.7046 0.7650 0.7656 3.6021 0.7844 0.7633 3.0482 1.5960 2.1064 1.8616 1.0442 0.9740 1.8861 0.8618 0.9193 1.1976 3.8721 1.2289 1.3477 6.1346 10.4429 4.8108 2.7967 2.8075 3.1193 12.1986 9.4842 9.4615 9.8528 17.5592 6.2803 6.3527 6.3996 6.4442 6.4372 6.5262 6.5274 6.5701 6.6563 0.2487 0.0622 0.0638 0.5154 2.1244 3.5858 2.0553 0.0376 0.9700 0.2129 2.4668 17.2551 0.1100 0.0002 8.0177 16.5623 24.5811 0.7423 2.6996 1.4947 17.6664 32.6942 6.4446 24.5245 7.0558 89.2963 3.0822 2.8245 0.4521 52.3560 12.0353 0.4131 0.6743 33.3948 0.3510 1.9848 137.6516 2.5549 219.7292 76.6639 13.4434 9.4209 293.9232 9.1438 58.1196 104.6955 391.7792 2.4834 4.6647 5.3940 10.2690 15.1457 11.5815 64.8545 82.9734 7.2711 33.7541 93.0740 4.3856 183.9765 0.2899 15.0102 0.0010 28.7809 0.8764 13.1876 3.1043 1.7811 5.3155 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.13 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 -0.23 0.00 0.00 0.21 0.00 0.00 -0.02 0.00 0.00 -0.28 0.00 0.00 0.16 0.00 0.00 -0.09 0.00 0.00 0.22 0.00 0.00 -0.11 0.00 0.00 0.15 0.00 0.00 -0.18 0.00 0.00 -0.36 -0.01 0.00 0.39 0.01 0.00 -0.46 -0.01 -0.01 0.31 0.00 0.00 -0.13 0.00 0.00 0.14 0.00 0.00 -0.19 0.00 0.00 -0.08 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.28 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 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