Gaussian 09 GINC-KIMIK2032 CBGUSER 000257465 EM64L-G09RevD.01 23-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 303.0566999999998 0 1 AuxInfo=1/0/N:15,9,10,17,20,13,8,14,19,18,11,12,16,2,1,7,6,3,4,5/E:(2,3)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34ClClO1O1ONNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s9;s3s6s9;s4s6s10;s7;s13;s7;s5s14;s14;s1s16;s2s17;s18s19;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s17;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24778.inp" -scrdir="/scratch/" chk=000257465.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 000257465 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 13 13 13 14 14 15 15 15 16 17 17 18 19 20 18 19 11 12 16 34 8 11 12 8 13 15 21 22 10 11 23 24 12 25 26 14 27 28 16 17 29 30 31 18 19 32 20 20 33 1.716 1.7221 1.2051 1.2054 1.3681 0.9948 1.4915 1.4315 1.4312 1.4893 1.4952 1.488 1.1177 1.1178 1.5346 1.5221 1.1076 1.1071 1.5226 1.107 1.1076 1.5075 1.1196 1.1164 1.4174 1.3958 1.103 1.0996 1.1076 1.4044 1.4012 1.0955 1.397 1.3941 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 16 8 8 11 8 8 13 6 6 6 7 7 21 10 10 10 11 11 23 9 9 9 12 12 25 3 3 6 4 4 6 7 7 7 14 14 27 13 13 16 7 7 7 29 29 30 5 5 14 14 14 19 1 1 16 2 2 17 18 18 19 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 11 12 12 13 15 15 7 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 6 9 9 6 10 10 14 27 28 27 28 28 16 17 17 29 30 31 30 31 31 14 18 18 19 32 32 16 20 20 17 20 20 19 33 33 113.0167 122.7111 122.8494 112.5136 112.7087 112.2592 112.9626 107.163 107.3533 107.3044 112.8101 113.1906 108.7043 106.1116 112.3222 112.4231 110.0603 110.311 105.6701 106.149 112.4253 112.3062 110.3208 110.0051 105.6892 123.8721 128.5765 107.517 124.1186 128.3738 107.4776 110.2172 108.5133 112.8895 108.1358 110.105 106.8026 119.8555 121.7181 118.4126 109.0187 114.7371 108.8209 108.1548 107.2106 108.6434 115.8468 123.514 120.6391 119.9308 119.4302 120.6363 119.4677 119.7313 120.801 118.8404 118.8874 122.2722 117.9442 120.698 121.3578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 34 34 11 11 11 12 12 12 8 8 12 12 8 8 11 11 13 13 13 15 15 15 8 8 8 15 15 15 8 8 8 13 13 13 11 11 11 23 23 23 24 24 24 10 10 23 23 24 24 9 9 25 25 26 26 7 7 27 27 28 28 13 13 17 17 13 13 16 16 5 5 14 14 14 14 32 32 1 1 16 16 2 2 17 17 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 8 8 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 14 18 7 21 22 7 21 22 3 9 3 9 4 10 4 10 6 21 22 6 21 22 14 27 28 14 27 28 29 30 31 29 30 31 12 25 26 12 25 26 12 25 26 3 6 3 6 3 6 4 6 4 6 4 6 16 17 16 17 16 17 5 18 5 18 19 32 19 32 1 20 1 20 2 20 2 20 19 33 19 33 18 33 18 33 -179.782 0.2792 86.784 -34.656 -151.3521 -76.232 162.328 45.6319 12.4777 -169.4926 177.0726 -4.8977 -12.3714 169.4746 -176.9418 4.9043 -123.5115 -5.5721 118.3901 107.567 -134.4936 -10.5314 161.9395 43.7022 -74.4804 -69.5041 172.2586 54.076 -170.8132 67.7414 -54.1892 60.398 -61.0474 177.022 0.0135 -120.6915 120.2625 -120.2882 119.0068 -0.0392 120.6808 -0.0242 -119.0702 -179.2721 2.8205 -57.5126 124.58 58.7039 -119.2035 179.1067 -2.8427 -58.8379 119.2127 57.3749 -124.5745 139.0699 -42.3031 -102.4611 76.1659 13.8868 -167.4862 -1.2667 178.674 -179.9388 0.0019 -178.7517 1.8374 -0.1056 -179.5165 -0.0793 179.9826 179.9848 0.0467 -179.8913 0.1678 -0.4876 179.5716 -179.9281 0.093 0.0097 -179.9691 179.9419 -0.0794 -0.1173 179.8614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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 34 34 34 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= 12246 NPrTT= 61186 LenC2= 10430 LenP2D= 32869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.06D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00206 0.00396 0.00426 0.00527 0.00784 0.00955 0.01165 0.01355 0.01837 0.01903 0.01970 0.02005 0.02082 0.02097 0.02108 0.02125 0.02151 0.02198 0.02832 0.03421 0.04045 0.04849 0.05233 0.05344 0.05596 0.06270 0.06370 0.06880 0.06978 0.07252 0.08569 0.08646 0.09040 0.10400 0.10735 0.11224 0.13234 0.14068 0.15539 0.15751 0.15877 0.15923 0.16194 0.16743 0.19095 0.20280 0.22683 0.22740 0.23514 0.23693 0.24621 0.24872 0.24942 0.25013 0.25090 0.25169 0.25498 0.26019 0.27717 0.28229 0.28598 0.29204 0.30088 0.31119 0.31657 0.31800 0.31826 0.32127 0.32369 0.32858 0.32876 0.32916 0.32931 0.33064 0.33199 0.33334 0.33482 0.33828 0.34247 0.34616 0.35506 0.36782 0.38898 0.39933 0.40835 0.42007 0.44648 0.45181 0.46122 0.47448 0.48111 0.48859 0.51435 0.96314 1.01648 RFO step: Lambda=-5.38414359D-09. 1 2 0.00016272 0.00000001 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.46766 3.45632 2.37050 2.37394 2.63927 1.87883 2.85922 2.67771 2.67061 2.71536 2.75583 2.77838 2.08804 2.08478 2.92579 2.89881 2.08575 2.08480 2.89894 2.08473 2.08604 2.90528 2.09280 2.09687 2.68525 2.66427 2.09666 2.09816 2.08300 2.67260 2.65815 2.06402 2.65688 2.65726 2.06368 1.92420 2.15152 2.15419 1.97708 2.10392 2.11554 2.06290 2.02221 1.82184 1.84031 1.93223 1.92190 1.92040 1.84029 1.97106 1.97954 1.89699 1.90407 1.87005 1.83945 1.97988 1.97077 1.90453 1.89754 1.86988 2.16969 2.23078 1.88271 2.16903 2.22915 1.88496 2.01725 1.90800 1.91853 1.87865 1.88606 1.84752 2.07757 2.13214 2.07324 1.95737 1.94247 1.91194 1.87857 1.86955 1.90169 2.04965 2.15284 2.08069 2.09909 2.07460 2.10950 2.05296 2.08822 2.14195 2.07372 2.07520 2.13419 2.03705 2.11764 2.12849 3.12529 -0.01007 1.66305 -0.46637 -2.49020 -1.44675 2.70702 0.68319 0.05063 -3.08968 -3.11985 0.02303 -0.04193 3.09030 3.12860 -0.02236 -1.48588 0.58376 2.71132 1.61105 -2.60250 -0.47493 1.72890 -0.39322 -2.41407 -1.36936 2.79171 0.77086 -2.13887 2.03868 -0.06545 0.95909 -1.14656 3.03251 0.00104 -2.08148 2.07001 -2.06796 2.13272 0.00102 2.08334 0.00083 -2.13087 3.12915 -0.01379 -1.03617 2.10408 0.99742 -2.14551 -3.13928 0.01210 -1.00739 2.14399 1.02655 -2.10525 3.04218 -0.12289 -1.10321 2.01490 0.88483 -2.28024 -0.02553 3.11010 3.13874 -0.00882 -3.09867 0.04172 0.01951 -3.12329 -0.00133 3.12940 -3.13659 -0.00586 3.11155 -0.01622 -0.02880 3.12660 3.13996 -0.00069 0.00944 -3.13121 -3.12615 0.01450 0.00162 -3.14092 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 -0.00005 -0.00008 -0.00008 -0.00008 -0.00008 -0.00010 -0.00009 -0.00014 -0.00013 -0.00012 -0.00011 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00007 -0.00001 0.00008 0.00001 0.00000 0.00003 0.00002 0.00004 0.00003 -0.00005 -0.00006 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 3.46767 3.45631 2.37050 2.37394 2.63926 1.87883 2.85923 2.67773 2.67060 2.71537 2.75580 2.77840 2.08805 2.08477 2.92578 2.89881 2.08575 2.08480 2.89895 2.08473 2.08604 2.90529 2.09280 2.09686 2.68526 2.66427 2.09667 2.09818 2.08297 2.67260 2.65816 2.06402 2.65688 2.65725 2.06369 1.92418 2.15153 2.15419 1.97708 2.10390 2.11563 2.06283 2.02220 1.82182 1.84032 1.93227 1.92188 1.92039 1.84029 1.97106 1.97955 1.89698 1.90408 1.87004 1.83945 1.97987 1.97079 1.90451 1.89756 1.86988 2.16969 2.23079 1.88271 2.16902 2.22915 1.88497 2.01724 1.90796 1.91854 1.87867 1.88606 1.84753 2.07758 2.13214 2.07323 1.95738 1.94253 1.91190 1.87854 1.86950 1.90172 2.04964 2.15284 2.08068 2.09910 2.07460 2.10948 2.05296 2.08822 2.14195 2.07371 2.07521 2.13418 2.03705 2.11764 2.12849 3.12520 -0.01014 1.66314 -0.46632 -2.49013 -1.44656 2.70716 0.68335 0.05068 -3.08960 -3.11988 0.02301 -0.04198 3.09025 3.12864 -0.02232 -1.48581 0.58383 2.71139 1.61103 -2.60251 -0.47495 1.72887 -0.39323 -2.41408 -1.36930 2.79178 0.77093 -2.13901 2.03851 -0.06567 0.95885 -1.14680 3.03220 0.00107 -2.08141 2.07007 -2.06791 2.13280 0.00109 2.08340 0.00092 -2.13079 3.12915 -0.01381 -1.03617 2.10406 0.99741 -2.14554 -3.13933 0.01205 -1.00747 2.14391 1.02647 -2.10533 3.04208 -0.12298 -1.10335 2.01478 0.88471 -2.28035 -0.02551 3.11010 3.13875 -0.00883 -3.09869 0.04178 0.01950 -3.12322 -0.00132 3.12940 -3.13656 -0.00584 3.11159 -0.01619 -0.02886 3.12654 3.13995 -0.00072 0.00944 -3.13123 -3.12618 0.01448 0.00160 -3.14092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.000691 0.000163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.716571e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 13 13 13 14 14 15 15 15 16 17 17 18 19 20 18 19 11 12 16 34 8 11 12 8 13 15 21 22 10 11 23 24 12 25 26 14 27 28 16 17 29 30 31 18 19 32 20 20 33 1.835 1.829 1.2544 1.2562 1.3966 0.9942 1.513 1.417 1.4132 1.4369 1.4583 1.4703 1.1049 1.1032 1.5483 1.534 1.1037 1.1032 1.5341 1.1032 1.1039 1.5374 1.1075 1.1096 1.421 1.4099 1.1095 1.1103 1.1023 1.4143 1.4066 1.0922 1.406 1.4062 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 16 8 8 11 8 8 13 6 6 6 7 7 21 10 10 10 11 11 23 9 9 9 12 12 25 3 3 6 4 4 6 7 7 7 14 14 27 13 13 16 7 7 7 29 29 30 5 5 14 14 14 19 1 1 16 2 2 17 18 18 19 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 11 12 12 13 15 15 7 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 6 9 9 6 10 10 14 27 28 27 28 28 16 17 17 29 30 31 30 31 31 14 18 18 19 32 32 16 20 20 17 20 20 19 33 33 110.2486 123.2733 123.4261 113.2786 120.5455 121.2116 118.1952 115.8639 104.3836 105.4419 110.7086 110.1169 110.031 105.4407 112.9334 113.4195 108.6898 109.095 107.146 105.3928 113.4389 112.9168 109.1214 108.7213 107.1363 124.3143 127.8141 107.8715 124.276 127.7211 108.0003 115.5797 109.3202 109.9234 107.639 108.0631 105.8549 119.0361 122.1629 118.7877 112.1492 111.2953 109.5458 107.634 107.1174 108.9587 117.4362 123.3484 119.2145 120.2688 118.8658 120.8654 117.6261 119.6463 122.7247 118.8151 118.9 122.2802 116.7143 121.3319 121.9537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 34 34 11 11 11 12 12 12 8 8 12 12 8 8 11 11 13 13 13 15 15 15 8 8 8 15 15 15 8 8 8 13 13 13 11 11 11 23 23 23 24 24 24 10 10 23 23 24 24 9 9 25 25 26 26 7 7 27 27 28 28 13 13 17 17 13 13 16 16 5 5 14 14 14 14 32 32 1 1 16 16 2 2 17 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 16 16 8 8 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 14 18 7 21 22 7 21 22 3 9 3 9 4 10 4 10 6 21 22 6 21 22 14 27 28 14 27 28 29 30 31 29 30 31 12 25 26 12 25 26 12 25 26 3 6 3 6 3 6 4 6 4 6 4 6 16 17 16 17 16 17 5 18 5 18 19 32 19 32 1 20 1 20 2 20 2 20 19 33 19 33 18 33 18 179.066 -0.577 95.2858 -26.7211 -142.6781 -82.8925 155.1007 39.1437 2.9007 -177.0255 -178.7544 1.3193 -2.4024 177.0609 179.2556 -1.2811 -85.1345 33.4467 155.3474 92.3066 -149.1121 -27.2114 99.0585 -22.53 -138.316 -78.4584 159.953 44.1671 -122.548 116.8076 -3.7497 54.9516 -65.6928 173.7499 0.0593 -119.2599 118.6028 -118.4852 122.1956 0.0583 119.3666 0.0473 -122.09 179.2869 -0.7901 -59.3679 120.5551 57.1482 -122.9289 -179.8675 0.6932 -57.7192 122.8415 58.8172 -120.6221 174.304 -7.041 -63.2095 115.4455 50.6969 -130.6481 -1.4628 178.1956 179.8363 -0.5053 -177.5405 2.3903 1.1178 -178.9514 -0.0763 179.3013 -179.7133 -0.3357 178.2789 -0.9295 -1.6504 179.1411 179.9066 -0.0398 0.5411 -179.4053 -179.1153 0.8307 0.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 303.0566999999998 AuxInfo=1/0/N:15,9,10,17,20,13,8,14,19,18,11,12,16,2,1,7,6,3,4,5/E:(2,3)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34ClClO1O1ONNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s9;s3s6s9;s4s6s10;s7;s13;s7;s5s14;s14;s1s16;s2s17;s18s19;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s17;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379279 0.000000 8.535720 6.557354 0.000000 9.417496 7.110744 4.609786 0.000000 3.024616 5.857915 6.370513 7.346583 0.000000 8.559393 6.537183 2.329036 2.331698 6.271071 0.000000 6.325991 5.367974 3.555305 3.387658 4.040584 2.398648 0.000000 7.648220 6.615606 2.930420 2.937442 5.100777 1.491510 1.489280 0.000000 9.844404 6.630893 2.460987 3.623411 7.967795 2.382777 4.373735 3.811886 0.000000 10.108272 6.818793 3.622943 2.459641 8.242054 2.382354 4.328340 3.812375 1.534620 0.000000 8.824301 6.414207 1.205081 3.525888 6.698100 1.431521 3.255467 2.565445 1.522082 2.442992 0.000000 9.275286 6.712698 3.524261 1.205396 7.194347 1.431245 3.160039 2.566894 2.443975 1.522563 2.380491 0.000000 5.225460 5.226436 3.819865 4.870648 2.765505 3.519513 1.495201 2.484524 5.263526 5.544003 3.976258 4.529082 0.000000 4.023591 3.995442 4.712596 5.656523 2.360423 4.547298 2.462930 3.781223 5.914447 6.183361 4.845744 5.341027 1.507490 0.000000 6.336749 5.687829 4.969501 3.337041 4.247825 3.365604 1.487991 2.472029 5.390426 4.953203 4.488334 3.623536 2.487107 3.043633 0.000000 2.699595 4.491660 5.973718 6.913721 1.368099 5.890110 3.679391 4.962799 7.321313 7.591303 6.211316 6.695062 2.531601 1.417419 3.954251 0.000000 4.513219 2.693862 4.717864 5.538314 3.635666 4.579486 2.919068 4.243530 5.459848 5.710609 4.698101 5.139665 2.536402 1.395817 3.486494 2.416640 0.000000 1.715960 3.977062 6.992652 7.868127 2.442480 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2.512853 3.288966 0.000000 2.788233 4.632178 4.591177 6.519038 1.396642 5.018963 3.832363 4.773971 5.793869 6.378002 4.900508 5.903620 2.550184 1.420975 4.547740 0.000000 4.624821 2.793552 3.878058 4.405542 3.694991 3.387522 2.924170 3.643294 4.071298 4.247912 3.533720 3.836225 2.580513 1.409872 3.415083 2.436481 0.000000 1.835009 4.086742 5.283954 7.177055 2.474365 5.803360 4.979828 5.848702 6.095461 6.707420 5.514298 6.507674 3.848680 2.445628 5.575849 1.414278 2.790225 0.000000 4.099385 1.829007 4.679428 5.366511 4.199527 4.488641 4.330633 4.980355 4.515360 4.764685 4.359769 4.745967 3.867402 2.442463 4.716555 2.803458 1.406634 2.394057 0.000000 2.810034 2.794360 5.353530 6.721022 3.765088 5.620330 5.222620 5.974245 5.557850 6.032092 5.316294 6.052756 4.405171 2.868476 5.688061 2.475235 2.463454 1.405959 1.406162 0.000000 7.496851 6.497493 2.543244 3.937556 5.066709 2.083452 2.099634 1.104945 4.084235 4.434259 2.619678 3.378053 2.660454 3.750158 3.403769 4.844946 4.176822 5.992202 5.468726 6.292371 0.000000 8.524543 6.567936 3.868052 2.672736 6.175121 2.096486 2.090985 1.103220 4.433032 4.130734 3.349024 2.694456 3.399444 4.451455 2.642852 5.773121 4.526049 6.857638 5.860897 6.934505 1.809166 0.000000 7.003263 3.743393 2.842130 4.398466 6.485757 3.120829 5.029203 4.493528 1.103731 2.224204 2.157877 3.216455 5.191728 4.612940 5.912931 5.417748 3.771598 5.480948 3.889164 4.814571 4.725836 5.217189 0.000000 8.478443 5.422976 2.836337 4.408542 7.551854 3.140357 5.511451 4.538337 1.103226 2.229799 2.162746 3.226735 5.920428 5.756413 6.480772 6.675874 5.123514 6.973828 5.526118 6.476941 4.595449 5.035952 1.775750 0.000000 9.527327 5.307155 4.405175 2.839807 8.473916 3.138683 5.449486 4.537446 2.230009 1.103189 3.226783 2.163117 6.327531 6.261847 5.909054 7.463426 5.343280 7.804321 5.844937 7.110728 5.077692 4.615032 2.999456 2.425564 0.000000 8.234479 3.574608 4.400438 2.839721 7.533477 3.120424 4.963282 4.494136 2.224118 1.103886 3.217924 2.158458 5.649853 5.227091 5.286488 6.357724 4.064077 6.498869 4.327736 5.633381 5.194178 4.816695 2.408187 2.998700 1.775732 0.000000 5.460377 5.950912 3.108242 5.272434 2.808173 3.418397 2.102816 2.600461 4.985143 5.554853 3.570857 4.680664 1.107463 2.149870 3.415111 2.835958 3.240910 4.150024 4.427547 4.833631 2.273378 3.560847 5.157234 5.696052 6.468851 5.995599 0.000000 5.380422 6.092026 4.712833 5.587260 2.622484 4.364423 2.112055 3.337048 6.163353 6.401873 4.890062 5.336098 1.109614 2.157025 2.689709 2.758043 3.332411 4.116513 4.515508 4.869906 3.449340 4.036568 6.279535 7.027116 7.353125 6.641313 1.768945 0.000000 6.718645 4.861206 5.430585 3.709334 4.932119 3.840537 2.150044 3.295257 5.635899 5.156283 4.877725 3.984402 2.799095 3.043733 1.109506 4.234892 2.908475 5.055086 4.035995 5.016107 4.196789 3.555309 5.826734 6.661681 6.021957 5.090184 3.849850 2.960594 0.000000 7.519266 6.552821 5.854821 4.450605 5.128249 4.386020 2.140124 3.252930 6.579840 6.207165 5.517829 4.812257 2.862511 3.834652 1.110301 4.899953 4.239184 6.025875 5.513840 6.326215 3.928046 3.247619 6.950455 7.485422 6.968352 6.396071 3.718129 2.602081 1.791685 0.000000 8.187547 5.928684 5.337399 2.727468 6.078408 3.322209 2.112121 2.591681 5.465626 4.788213 4.659944 3.331798 3.431668 4.183514 1.102275 5.519189 4.061261 6.480524 5.318126 6.437526 3.595498 2.291602 5.979141 6.344988 5.419476 4.995578 4.204846 3.731561 1.779307 1.800836 0.000000 5.716946 2.925335 3.785796 3.331201 4.565711 2.659854 2.536545 3.058388 3.584325 3.434850 3.129219 2.859821 2.777458 2.160444 2.875012 3.423432 1.092232 3.882398 2.178986 3.450868 3.809939 3.789915 3.515416 4.673745 4.494268 3.275975 3.485161 3.611849 2.441327 3.870833 3.274186 0.000000 2.956565 2.946376 6.192115 7.534825 4.654821 6.531280 6.288967 6.999265 6.178971 6.657039 6.137463 6.856888 5.497036 3.960508 6.701871 3.464688 3.458145 2.183137 2.189809 1.092054 7.322876 7.949166 5.311651 7.043227 7.695655 6.145150 5.899617 5.941535 5.965162 7.350112 7.411219 4.360137 0.000000 2.466666 6.466559 5.839377 8.315980 0.994235 6.655291 5.250281 6.184223 7.466351 8.207788 6.443797 7.697099 3.803919 3.248283 5.991241 1.974912 4.408834 2.530474 4.657671 3.930950 5.999409 7.159526 7.092245 8.230434 9.270469 8.269731 3.746974 3.577301 5.813263 6.054176 7.039935 5.365167 4.648962 0.000000 0.4064520 0.1912656 0.1628631 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 233 233 233 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 61186 LenC2= 10763 LenP2D= 34162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.46D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1757.41514548583 -1757.27936137490 0.135784110935 -1757.70111153504 -0.421750160143 -1757.72096281450 -0.019851279462 -1757.83138962056 -0.110426806059 -1757.83823045332 -0.006840832760 -1757.83911157706 -0.000881123737 -1757.83922756755 -0.000115990493 -1757.83923592751 -0.000008359963 -1757.83923809925 -0.000002171732 -1757.83923771603 0.000000383218 -1757.83923842659 -0.000000710565 -1757.83923865012 -0.000000223526 -1757.83923868171 -0.000000031594 -1757.83923868395 -0.000000002237 -1757.83923868417 -0.000000000221 -1757.83923868416 0.000000000009 -1757.83923868424 -0.000000000083 -1757.83923868 18 1.752240140479e+03 -7.728059537629e+03 2.425231618586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54576763e-01 2.25002765e-01 1.23297082e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.048694189 0.018518556 0.008508792 -0.007986804 -0.039802083 -0.026542055 0.032755524 -0.013910224 0.065362362 0.000196762 0.052227595 -0.052327451 0.009200719 0.022678840 0.015430149 -0.004862389 -0.005233489 -0.001415667 -0.001008113 0.016697285 0.012652372 -0.004835078 -0.008254662 -0.003532910 -0.004625527 -0.011583746 -0.000425216 -0.006258051 -0.007449143 -0.007274554 -0.028516494 0.022981871 -0.058504360 0.001244410 -0.041905562 0.055928795 -0.007072363 -0.000386954 0.005491737 0.007690701 0.003181432 0.002106327 -0.003406160 -0.012214209 -0.009567795 -0.009724103 -0.007517610 -0.003701659 -0.006382827 -0.004474157 -0.001920347 -0.035755636 -0.014994318 -0.007528453 0.000743171 0.022794185 0.015557367 0.005500895 -0.001417783 -0.001241421 0.000450233 -0.002469683 -0.009055708 0.003922413 -0.006779732 0.000164542 0.001037947 0.002706761 0.001893979 0.002594391 0.001916132 0.001233899 0.002166477 0.002591040 0.000031601 0.000796430 0.003283925 0.001011190 -0.000544879 0.003934326 -0.006299191 -0.000634273 -0.002865561 -0.002385758 0.001104816 0.000090688 0.000230820 0.001770662 0.007984983 0.005258106 0.002193997 0.000755043 0.002697052 0.000746818 0.001794890 0.000235442 0.000591084 -0.000600530 -0.000479638 -0.001788940 -0.002278105 -0.001592351 0.065362362 0.017409020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1757.86491262986 -1757.86495136274 -0.000038732876 -1757.86514449075 -0.000193128016 -1757.86513875242 0.000005738335 -1757.86514588999 -0.000007137573 -1757.86514587095 0.000000019044 -1757.86514592880 -0.000000057858 -1757.86514593033 -0.000000001529 -1757.86514593062 -0.000000000290 -1757.86514593073 -0.000000000109 -1757.86514593074 -0.000000000013 -1757.86514593 11 1.751376769423e+03 -7.847142659331e+03 2.485063635481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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0.87897 0.81893 0.80020 0.91263 0.81498 0.80052 1.13253 0.85915 0.97651 0.85652 1.02030 1.31022 1.04425 0.34018 0.43492 0.24045 1.13253 0.85916 0.97599 0.85692 1.05584 1.20538 1.11392 0.36698 0.34788 0.30677 1.13229 0.85945 0.94771 0.89929 1.11273 1.18720 1.15874 0.30067 0.42445 0.38920 1.15935 0.83081 0.83688 0.69995 1.07493 0.98327 0.99790 0.37451 0.11228 0.10248 1.15904 0.83141 0.80326 0.64273 0.90959 1.20164 0.99647 0.03074 0.39177 0.10872 1.17436 0.81427 0.74017 0.64368 0.86056 0.77859 0.96898 0.10420 0.09771 0.23310 1.17422 0.81423 0.72492 0.65108 0.92797 0.89743 0.86839 0.21610 0.14920 0.08514 1.17422 0.81423 0.72479 0.65099 0.93896 0.85716 0.89773 0.23393 0.10055 0.11993 1.17461 0.81404 0.79798 0.24807 0.74441 0.87888 0.83873 0.13352 0.10466 0.07115 1.17461 0.81409 0.79769 0.25297 0.73579 0.91369 0.81516 0.15498 0.07163 0.08588 1.17427 0.81417 0.72870 0.68127 0.83918 0.90478 0.91261 0.08131 0.15203 0.15587 1.17440 0.81388 0.76011 0.38578 0.86937 0.87357 0.84089 -0.13194 -0.00547 0.03884 1.17426 0.81440 0.73275 0.70131 0.96745 0.90931 0.80811 0.22300 0.18960 0.10532 1.17437 0.81389 0.76594 0.32664 0.90868 0.83720 0.80724 -0.00048 0.02808 0.11806 1.17433 0.81391 0.75024 0.53300 0.91900 0.86238 0.85109 0.19621 0.01475 0.17042 1.17443 0.81393 0.73647 0.70446 0.75812 0.91539 0.87863 0.02629 0.07908 0.17496 1.17446 0.81394 0.74187 0.69050 0.89556 0.84669 0.80058 0.03365 0.04267 0.11058 1.17433 0.81407 0.75016 0.52557 0.88733 0.90497 0.83901 0.07284 0.16506 0.13311 0.51031 0.23551 0.51122 0.23249 0.50567 0.22247 0.50699 0.22900 0.50700 0.22895 0.50558 0.22335 0.50813 0.23573 0.50945 0.24847 0.51359 0.25684 0.51228 0.26828 0.50961 0.23404 0.51079 0.20672 0.50665 0.21240 0.47312 0.16118 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.056142 -0.070032 -0.215017 -0.221378 -0.411741 -0.172361 -0.075369 -0.415632 -0.508680 -0.512516 0.193962 0.183503 -0.444187 0.380577 -0.625504 0.220387 -0.285344 -0.261759 -0.150501 -0.266463 0.254175 0.256292 0.271863 0.264016 0.264057 0.271069 0.256139 0.242079 0.229576 0.219441 0.256352 0.282489 0.280945 0.365705 0.00000 4.23398471e-02 -6.04755764e-02 1.47763078e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1076 -0.1537 0.3756 0.4198 -123.5208 -123.9706 -143.7362 7.1444 -1.1334 3.3394 6.8884 6.4386 -13.3270 7.1444 -1.1334 3.3394 -38.9984 113.1056 31.7359 -32.9304 7.4689 52.3717 21.3088 48.4543 5.0364 -9.4052 -5191.1858 -2104.2900 -1499.6374 417.5179 -366.2202 253.0203 -204.1115 -315.9564 -154.4403 -1159.8972 -1163.6781 -601.6041 16.8720 -127.9207 110.0621 0 -1757.8651459 8.056E-9 4.975E-6 5.1213313,4.7869368,-9.9082682,5.3117106,-0.8426744,2.482772 C01 [X(C13H14Cl2N2O3)] 0.0423398 -0.0604756 0.1477631 @ 0.000003037 0.000003030 0.000009423 0.000003224 -0.000000124 0.000002547 0.000000188 0.000001171 0.000000780 0.000002172 -0.000001413 -0.000005661 -0.000003851 0.000005743 0.000001387 -0.000000550 0.000007884 -0.000009846 -0.000012940 -0.000002583 -0.000004008 -0.000006278 -0.000011245 0.000006327 -0.000003212 0.000002644 -0.000004158 0.000011295 -0.000010131 -0.000004152 -0.000004641 -0.000009175 0.000003161 0.000001180 0.000000259 0.000004496 -0.000010771 0.000009011 -0.000009809 0.000000552 -0.000001680 0.000000037 0.000007216 0.000004709 0.000002405 0.000003820 0.000004088 0.000003658 -0.000000171 -0.000000157 0.000010790 -0.000004397 0.000003630 0.000001068 0.000006220 -0.000003682 0.000002020 -0.000001485 0.000003724 0.000004523 -0.000007449 -0.000000262 0.000000255 0.000003691 -0.000002644 -0.000001247 0.000002345 -0.000000569 0.000000059 0.000001294 -0.000002590 -0.000002417 0.000001482 -0.000001130 -0.000001408 0.000001015 -0.000002683 -0.000001328 -0.000007527 0.000002269 -0.000002309 -0.000001461 0.000001723 -0.000000136 0.000000035 0.000000131 -0.000007705 0.000005683 0.000005461 -0.000008113 0.000010753 -0.000009172 0.000001850 0.000001823 0.000000865 -0.000002108 0.000002874 0.000001259 0.000005302 -0.000005165 0.000001641 0.000004315 303.0566999999998 AuxInfo=1/0/N:15,9,10,17,20,13,8,14,19,18,11,12,16,2,1,7,6,3,4,5/E:(2,3)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34ClClO1O1ONNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s9;s3s6s9;s4s6s10;s7;s13;s7;s5s14;s14;s1s16;s2s17;s18s19;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s17;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000257465 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H14Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.0566999999998 0 1 AuxInfo=1/0/N:15,9,10,17,20,13,8,14,19,18,11,12,16,2,1,7,6,3,4,5/E:(2,3)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34ClClO1O1ONNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s9;s3s6s9;s4s6s10;s7;s13;s7;s5s14;s14;s1s16;s2s17;s18s19;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s17;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25977.inp" -scrdir="/scratch/" chk=000257465-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 000257465 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000148 0.000043 0.159257 0.029717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.905673e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1852.8371083859 244 560 244 82 82 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.0566999999998 AuxInfo=1/0/N:15,9,10,17,20,13,8,14,19,18,11,12,16,2,1,7,6,3,4,5/E:(2,3)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34ClClO1O1ONNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s9;s3s6s9;s4s6s10;s7;s13;s7;s5s14;s14;s1s16;s2s17;s18s19;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s17;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.595991 0.000000 6.687024 5.525795 0.000000 9.002878 5.294156 4.685833 0.000000 3.067501 6.027858 5.119574 7.393823 0.000000 7.525526 4.999795 2.363354 2.361149 5.756701 0.000000 6.611778 5.448167 3.716787 3.533191 4.261874 2.500157 0.000000 7.496452 5.854679 2.963658 2.963109 5.215066 1.513033 1.436904 0.000000 7.695529 4.460448 2.507229 3.680467 6.756877 2.386432 4.646020 3.847995 0.000000 8.442567 4.370401 3.679627 2.507898 7.422325 2.385463 4.599541 3.847797 1.548261 0.000000 7.112401 4.884243 1.254415 3.558114 5.657960 1.416982 3.444985 2.578679 1.533986 2.452524 0.000000 8.304766 4.756784 3.555953 1.256235 6.811764 1.413228 3.346990 2.577257 2.451797 1.534053 2.363863 0.000000 5.329117 5.366813 3.667411 4.800271 2.812827 3.346002 1.458322 2.514224 5.059003 5.364698 3.790747 4.384355 0.000000 4.119237 4.116413 3.807239 5.114713 2.408033 3.725183 2.535032 3.482940 4.802989 5.191179 3.856359 4.558535 1.537406 0.000000 7.219372 5.621893 5.073849 3.468161 5.038802 3.427172 1.470255 2.532954 5.544770 5.121232 4.589044 3.761742 2.512853 3.288966 0.000000 2.788233 4.632178 4.591178 6.519039 1.396641 5.018963 3.832363 4.773972 5.793869 6.378002 4.900508 5.903620 2.550184 1.420975 4.547741 0.000000 4.624821 2.793552 3.878057 4.405543 3.694991 3.387523 2.924170 3.643295 4.071297 4.247912 3.533719 3.836225 2.580513 1.409872 3.415084 2.436482 0.000000 1.835009 4.086742 5.283954 7.177055 2.474364 5.803360 4.979828 5.848703 6.095460 6.707420 5.514297 6.507674 3.848680 2.445628 5.575849 1.414278 2.790224 0.000000 4.099385 1.829007 4.679429 5.366511 4.199526 4.488641 4.330634 4.980355 4.515360 4.764685 4.359769 4.745967 3.867401 2.442463 4.716556 2.803458 1.406634 2.394056 0.000000 2.810034 2.794361 5.353530 6.721023 3.765088 5.620330 5.222621 5.974245 5.557850 6.032093 5.316293 6.052757 4.405170 2.868476 5.688061 2.475235 2.463454 1.405959 1.406162 0.000000 7.496852 6.497494 2.543244 3.937556 5.066710 2.083452 2.099634 1.104945 4.084235 4.434259 2.619678 3.378053 2.660455 3.750158 3.403769 4.844947 4.176822 5.992202 5.468726 6.292371 0.000000 8.524543 6.567936 3.868051 2.672737 6.175120 2.096486 2.090984 1.103219 4.433033 4.130733 3.349024 2.694456 3.399444 4.451455 2.642852 5.773121 4.526049 6.857638 5.860897 6.934505 1.809165 0.000000 7.003264 3.743393 2.842130 4.398466 6.485757 3.120829 5.029203 4.493529 1.103731 2.224204 2.157877 3.216456 5.191728 4.612941 5.912931 5.417749 3.771598 5.480949 3.889164 4.814572 4.725836 5.217190 0.000000 8.478443 5.422975 2.836337 4.408542 7.551854 3.140357 5.511451 4.538338 1.103226 2.229799 2.162746 3.226735 5.920428 5.756413 6.480772 6.675874 5.123514 6.973828 5.526118 6.476941 4.595449 5.035953 1.775749 0.000000 9.527327 5.307155 4.405174 2.839807 8.473915 3.138683 5.449486 4.537446 2.230009 1.103189 3.226783 2.163118 6.327531 6.261847 5.909053 7.463426 5.343280 7.804321 5.844937 7.110728 5.077691 4.615032 2.999455 2.425564 0.000000 8.234479 3.574609 4.400438 2.839721 7.533477 3.120424 4.963283 4.494136 2.224119 1.103886 3.217924 2.158458 5.649853 5.227092 5.286487 6.357725 4.064078 6.498870 4.327736 5.633381 5.194177 4.816695 2.408187 2.998699 1.775732 0.000000 5.460376 5.950912 3.108242 5.272434 2.808173 3.418397 2.102817 2.600462 4.985142 5.554853 3.570857 4.680664 1.107463 2.149871 3.415111 2.835958 3.240909 4.150024 4.427547 4.833631 2.273379 3.560847 5.157234 5.696052 6.468850 5.995600 0.000000 5.380423 6.092026 4.712833 5.587260 2.622485 4.364423 2.112054 3.337047 6.163353 6.401872 4.890061 5.336097 1.109614 2.157025 2.689709 2.758044 3.332411 4.116513 4.515509 4.869906 3.449340 4.036567 6.279535 7.027116 7.353125 6.641313 1.768945 0.000000 6.718646 4.861206 5.430585 3.709334 4.932120 3.840538 2.150045 3.295257 5.635899 5.156283 4.877725 3.984402 2.799095 3.043733 1.109506 4.234894 2.908476 5.055086 4.035996 5.016108 4.196790 3.555309 5.826735 6.661681 6.021957 5.090184 3.849851 2.960594 0.000000 7.519266 6.552821 5.854820 4.450604 5.128249 4.386019 2.140124 3.252929 6.579839 6.207165 5.517828 4.812256 2.862511 3.834651 1.110301 4.899954 4.239185 6.025874 5.513840 6.326215 3.928046 3.247619 6.950455 7.485422 6.968351 6.396071 3.718129 2.602081 1.791684 0.000000 8.187547 5.928683 5.337399 2.727468 6.078408 3.322209 2.112121 2.591681 5.465626 4.788212 4.659943 3.331798 3.431668 4.183513 1.102274 5.519190 4.061261 6.480523 5.318126 6.437525 3.595498 2.291602 5.979141 6.344988 5.419476 4.995577 4.204846 3.731561 1.779307 1.800835 0.000000 5.716947 2.925335 3.785796 3.331201 4.565711 2.659855 2.536545 3.058388 3.584325 3.434850 3.129219 2.859821 2.777458 2.160444 2.875011 3.423433 1.092232 3.882398 2.178987 3.450868 3.809939 3.789915 3.515417 4.673745 4.494267 3.275975 3.485161 3.611849 2.441327 3.870832 3.274185 0.000000 2.956565 2.946375 6.192115 7.534825 4.654821 6.531279 6.288967 6.999265 6.178970 6.657039 6.137462 6.856888 5.497036 3.960508 6.701871 3.464688 3.458145 2.183137 2.189808 1.092054 7.322876 7.949166 5.311651 7.043226 7.695655 6.145149 5.899617 5.941536 5.965163 7.350112 7.411219 4.360137 0.000000 2.466667 6.466559 5.839376 8.315980 0.994235 6.655291 5.250280 6.184223 7.466350 8.207788 6.443797 7.697099 3.803918 3.248283 5.991241 1.974911 4.408834 2.530474 4.657671 3.930950 5.999409 7.159525 7.092246 8.230433 9.270468 8.269732 3.746973 3.577302 5.813263 6.054176 7.039935 5.365167 4.648962 0.000000 C13H14Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.0566999999998 AuxInfo=1/0/N:15,9,10,17,20,13,8,14,19,18,11,12,16,2,1,7,6,3,4,5/E:(2,3)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34ClClO1O1ONNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s9;s3s6s9;s4s6s10;s7;s13;s7;s5s14;s14;s1s16;s2s17;s18s19;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s17;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4064520 0.1912656 0.1628631 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= 12246 NPrTT= 61186 LenC2= 10763 LenP2D= 34162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.46D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1757.45086597191 -1757.11976326369 0.331102708219 -1757.73017846401 -0.610415200318 -1757.81864025811 -0.088461794097 -1757.85806772267 -0.039427464562 -1757.86394012684 -0.005872404166 -1757.86486821766 -0.000928090820 -1757.86495512228 -0.000086904622 -1757.86497417727 -0.000019054986 -1757.86512566144 -0.000151484177 -1757.86512186232 0.000003799127 -1757.86512682697 -0.000004964657 -1757.86512671421 0.000000112763 -1757.86512685622 -0.000000142010 -1757.86512685907 -0.000000002850 -1757.86512685946 -0.000000000391 -1757.86512685951 -0.000000000047 -1757.86512685947 0.000000000035 -1757.86512686 18 1.751376968267e+03 -7.847143083629e+03 2.485063880117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084137. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 3.31D+02 9.34D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 8.70D+01 2.26D+00. 102 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 6.18D-01 1.09D-01. 102 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 6.08D-04 2.58D-03. 84 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.17D-07 2.48D-05. 13 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.22D-11 5.02D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.53D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.884 11.494 189.787 -27.162 -3.720 132.950 361.488 30.118 363.572 -88.021 -31.308 254.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3191.100S 2018-02-23T04:04:02.000+01:00 -100.73199 -100.71467 -18.81306 -18.76541 -18.76448 -14.05626 -14.00768 -10.02574 -10.02520 -9.99421 -9.98694 -9.97947 -9.97726 -9.94174 -9.94152 -9.93848 -9.92989 -9.92959 -9.92954 -9.91971 -9.21077 -9.19357 -7.03629 -7.02317 -7.02237 -7.01931 -7.00559 -7.00534 -0.99491 -0.98571 -0.96714 -0.88788 -0.85147 -0.83330 -0.80366 -0.76960 -0.74615 -0.71273 -0.67896 -0.66324 -0.65494 -0.63953 -0.59088 -0.57106 -0.56891 -0.54512 -0.51849 -0.50049 -0.47168 -0.46641 -0.45255 -0.44520 -0.43074 -0.43002 -0.41668 -0.40937 -0.40487 -0.39913 -0.39082 -0.37959 -0.37615 -0.36818 -0.36347 -0.36261 -0.36114 -0.35633 -0.35286 -0.34558 -0.34013 -0.33698 -0.32555 -0.31632 -0.30994 -0.30178 -0.28107 -0.27682 -0.25434 -0.24253 -0.24026 -0.21897 -0.21191 -0.18135 -0.07489 -0.06136 -0.05559 -0.05021 -0.02912 -0.01229 0.03540 0.06021 0.07281 0.07596 0.08132 0.08838 0.09385 0.10593 0.10752 0.11596 0.12411 0.12753 0.13321 0.13755 0.14320 0.14713 0.15347 0.15569 0.16812 0.18058 0.18851 0.19585 0.20430 0.21062 0.21633 0.22532 0.22928 0.23172 0.23824 0.24208 0.25572 0.26135 0.26923 0.27700 0.29295 0.29909 0.31098 0.31540 0.32357 0.32825 0.33088 0.34001 0.34217 0.34993 0.35713 0.36246 0.36642 0.37094 0.37952 0.38816 0.39004 0.39388 0.39878 0.41057 0.41667 0.41987 0.43699 0.44394 0.45339 0.46827 0.47471 0.47604 0.49468 0.49981 0.50526 0.51692 0.52347 0.52825 0.55815 0.58672 0.60883 0.61510 0.61788 0.63484 0.64848 0.65119 0.66358 0.68154 0.68643 0.69031 0.70422 0.72670 0.73020 0.74224 0.76791 0.77310 0.78200 0.79253 0.80253 0.81540 0.83057 0.85101 0.86283 0.87914 0.89302 0.90029 0.92220 0.92917 0.94770 0.96530 0.97037 0.97518 0.99615 1.02435 1.04214 1.05143 1.07381 1.07911 1.09451 1.11036 1.12506 1.13141 1.15056 1.15918 1.16452 1.18025 1.20115 1.22271 1.23562 1.29673 1.36703 1.41823 1.44202 1.49657 1.52670 1.67991 1.71081 1.72259 5.84887 5.87026 5.88571 5.89178 5.90157 5.90990 8.76612 8.84952 22.24593 22.34632 22.45033 22.49654 22.50982 22.56015 22.56548 22.57232 22.63127 22.64466 22.67014 22.67734 22.78414 31.48172 31.50711 41.50200 41.53183 41.54796 217.66088 217.76156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.056161 -0.070089 -0.214911 -0.221389 -0.411774 -0.172373 -0.075445 -0.415663 -0.508590 -0.512563 0.193723 0.183556 -0.443972 0.380409 -0.625403 0.220224 -0.285161 -0.261529 -0.150375 -0.266555 0.254207 0.256294 0.271838 0.264012 0.264069 0.271081 0.256084 0.242067 0.229553 0.219405 0.256312 0.282442 0.280967 0.365709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O O N N C C C C C C C C C C C C C -0.056161 -0.070089 -0.214911 -0.221389 -0.046066 -0.172373 -0.075445 0.094838 0.027260 0.022588 0.193723 0.183556 0.054179 0.380409 0.079867 0.220224 -0.002719 -0.261529 -0.150375 0.014412 0.00000 -7.35377230e-02 -1.33797956e-02 1.47476062e-01 2.08883686e+02 1.14941023e+01 1.89786821e+02 -2.71615346e+01 -3.72005193e+00 1.32950062e+02 -5.4704 -2.1607 -0.0022 -0.0017 -0.0015 6.2419 12.7201 25.2914 37.8266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1505 25.1042 37.7006 47.2596 69.7423 82.2310 88.4946 103.1602 108.9837 122.2531 141.9664 166.9474 179.2660 207.9577 222.9983 272.9012 282.0151 312.3809 332.8575 352.3491 376.9572 391.0946 444.4932 459.1784 459.9275 487.3094 539.2471 540.0339 543.2953 553.9399 555.1210 590.7874 617.2521 652.4124 691.5834 699.8546 703.6867 811.1447 821.7174 841.5584 847.5275 866.6928 888.8150 902.6607 970.5723 976.7333 1008.6341 1022.6658 1049.9909 1064.2006 1081.3597 1120.7242 1122.5615 1143.0157 1160.0586 1177.8410 1203.0845 1208.0976 1216.4729 1232.5546 1263.8000 1280.7829 1289.9075 1296.2753 1343.3667 1368.0159 1382.8789 1387.7105 1400.3809 1409.7959 1429.8539 1435.6108 1437.6961 1447.8035 1453.8148 1454.4954 1474.7999 1506.5125 1580.0723 1601.4195 1622.0186 1688.4670 2935.9312 2961.0432 2995.9067 3015.8965 3022.9725 3025.0579 3034.3761 3078.9086 3086.7235 3095.0400 3096.2492 3182.7671 3187.6560 3500.6063 7.2556 7.0460 7.6626 2.7096 1.6498 5.7873 1.9700 5.9103 3.5907 4.8426 6.0807 6.1703 6.9787 4.6007 4.0978 7.2268 3.6559 7.2303 7.2101 16.0745 4.5943 4.5440 2.6385 1.1934 2.2435 4.2808 5.0247 4.2407 3.4604 3.2061 4.2387 5.1594 5.5662 6.0224 9.3429 5.4277 5.4582 6.2916 1.6004 4.7202 1.3749 4.6332 1.5640 2.0176 3.6766 2.7444 2.2091 2.5874 2.8495 2.0791 1.8818 2.5290 1.2786 1.2239 3.0298 2.0218 1.5988 1.1140 1.8642 2.0907 1.8052 2.9241 1.5360 2.1641 1.5423 1.9253 1.7888 3.9070 1.4247 2.3350 1.2341 1.1874 1.0914 2.0362 1.1134 1.2479 1.0957 1.0649 7.6380 7.6907 11.9980 11.3873 1.0377 1.0626 1.1002 1.0592 1.0984 1.0595 1.0634 1.1031 1.1053 1.0966 1.1016 1.0908 1.0938 1.0649 0.0005 0.0026 0.0064 0.0036 0.0047 0.0231 0.0091 0.0371 0.0251 0.0426 0.0722 0.1013 0.1321 0.1172 0.1201 0.3171 0.1713 0.4157 0.4707 1.1758 0.3846 0.4095 0.3071 0.1483 0.2796 0.5989 0.8609 0.7287 0.6018 0.5796 0.7696 1.0610 1.2495 1.5103 2.6328 1.5663 1.5924 2.4390 0.6367 1.9696 0.5819 2.0505 0.7280 0.9686 2.0406 1.5426 1.3241 1.5943 1.8509 1.3873 1.2965 1.8715 0.9493 0.9421 2.4023 1.6526 1.3634 0.9579 1.6254 1.8713 1.6987 2.8262 1.5058 2.1425 1.6399 2.1229 2.0155 4.4330 1.6462 2.7344 1.4866 1.4418 1.3292 2.5147 1.3865 1.5555 1.4041 1.4239 11.2353 11.6205 18.5981 19.1273 5.2698 5.4891 5.8182 5.6762 5.9138 5.7122 5.7690 6.1608 6.2049 6.1893 6.2222 6.5102 6.5486 7.6883 0.0739 0.1410 0.8377 1.0671 0.8064 3.1466 0.1760 8.2213 2.2326 3.0038 1.5474 5.2615 1.7974 6.1876 4.1870 0.9972 20.9683 7.9325 3.4418 4.6988 10.8767 7.9442 9.6722 116.6560 11.9608 1.6182 14.2643 7.5037 0.6555 11.9014 7.3476 12.0000 9.8726 31.4479 75.7971 34.1911 6.3039 15.5083 16.4349 12.5296 24.3708 26.8057 13.9345 5.4515 2.4310 48.3105 0.2219 25.2237 50.3128 59.2009 78.8992 92.9162 3.8718 0.9267 96.3910 39.6037 103.4900 0.0908 97.8451 90.7290 57.9473 112.3791 11.0611 120.7675 10.0970 23.7456 18.3250 55.2570 26.4597 24.2952 46.0831 88.9878 10.4131 65.7047 14.1348 27.1394 3.0472 10.6780 19.3247 12.6767 516.9821 20.4601 91.3170 28.4856 50.9913 31.7209 6.7356 12.5664 2.2331 0.0721 1.4045 11.0408 8.8373 1.2678 0.9379 66.6025 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.10 0.06 0.18 0.03 -0.02 -0.18 -0.08 -0.14 0.03 -0.11 0.12 0.05 0.06 0.03 0.05 -0.07 -0.01 0.04 0.03 0.01 -0.07 -0.01 -0.01 -0.02 -0.16 -0.06 0.11 -0.18 0.03 0.12 -0.10 -0.08 0.06 -0.12 0.05 0.07 0.02 -0.01 -0.13 0.03 0.00 -0.09 0.11 -0.05 -0.06 0.05 0.02 0.00 0.02 -0.02 -0.15 0.07 0.03 0.05 0.04 -0.01 -0.10 0.06 0.02 -0.01 -0.03 -0.04 -0.04 0.02 0.03 0.00 -0.19 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