Gaussian 09 GINC-KIMIK2035 CBGUSER 000255513 EM64L-G09RevD.01 13-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 323.08609999999976 0 1 AuxInfo=1/0/N:13,15,14,16,17,19,18,20,6,7,11,12,21,22,8,9,10,1,2,3,4,5/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34ClClO1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s6s7;s4s6;s5s7;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21203.inp" -scrdir="/scratch/" chk=000255513.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 000255513 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 12 12 12 12 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 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 0 0 0 0 0 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 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 6 6 6 6 7 7 7 7 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 8 9 10 8 9 23 24 8 10 25 26 11 12 13 15 14 16 17 27 18 28 19 29 20 30 21 31 22 32 21 33 22 34 1.7244 1.724 1.2095 1.2093 1.2101 1.507 1.5231 1.115 1.114 1.5117 1.5248 1.1146 1.1119 1.4882 1.4887 1.4067 1.404 1.4072 1.4026 1.3966 1.0956 1.3952 1.0946 1.3956 1.0931 1.3969 1.0981 1.3962 1.0904 1.3979 1.0902 1.3985 1.0902 1.397 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 23 8 8 8 10 10 25 3 3 6 4 4 6 5 5 7 9 9 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 1 1 17 2 2 18 6 6 6 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 23 24 23 24 24 10 25 26 25 26 26 6 7 7 6 11 11 7 12 12 13 15 15 14 16 16 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 21 33 33 22 34 34 17 19 19 18 20 20 114.0196 110.0005 110.1936 108.7669 109.1841 104.208 112.6392 111.1975 109.4085 107.8388 110.3382 105.15 121.5071 121.9653 116.5043 119.5116 122.8721 117.6126 119.6816 122.3793 117.8797 117.4934 122.5489 119.9547 117.5321 122.4517 120.0041 120.365 119.366 120.2677 120.3707 119.4364 120.1921 120.2225 120.6364 119.1409 120.1507 120.4998 119.3385 118.5227 120.6507 120.8262 118.511 120.768 120.7198 118.7236 120.6571 120.6188 118.7793 120.5331 120.6872 118.9726 118.8169 122.2104 118.8888 118.9388 122.1723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 23 23 24 24 8 8 23 23 24 24 10 10 25 25 26 26 8 8 25 25 26 26 4 4 6 6 5 5 7 7 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 27 27 12 12 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 7 3 7 3 7 4 11 4 11 4 11 3 6 3 6 3 6 5 12 5 12 5 12 13 15 13 15 14 16 14 16 17 27 17 27 19 29 19 29 18 28 18 28 20 30 20 30 21 31 21 31 22 32 22 32 21 33 21 33 22 34 22 34 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 18 -119.254 62.4702 118.2644 -60.0114 3.9229 -174.353 -126.5207 54.1621 -3.3661 177.3167 109.7555 -69.5616 75.176 -106.5567 -163.6427 14.6246 -47.9311 130.3362 92.7984 -89.94 -30.2791 146.9825 -144.615 32.6466 22.8678 -156.5059 -157.8397 22.7866 26.2812 -152.4523 -150.9017 30.3649 -179.5051 0.9028 -0.1145 -179.7065 179.1724 -1.0117 -0.1863 179.6295 179.9365 -0.3717 -1.2976 178.3941 179.579 0.7939 0.876 -177.9091 0.2755 -179.4964 179.8638 0.0919 0.7741 -179.6297 -178.9153 0.6809 0.3138 -179.9365 -179.5048 0.2449 0.0471 -179.7113 178.8464 -0.912 179.8496 -0.1449 -0.3789 179.6266 -179.9833 0.1662 0.4203 -179.4302 179.856 -0.1495 0.1061 -179.8993 179.572 -0.5775 -0.67 179.1805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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= 13530 NPrTT= 68392 LenC2= 11564 LenP2D= 36604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.89D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00232 0.00648 0.00699 0.00998 0.01181 0.01769 0.01834 0.02035 0.02042 0.02069 0.02080 0.02103 0.02111 0.02119 0.02125 0.02127 0.02128 0.02131 0.02134 0.02137 0.02138 0.02167 0.02202 0.02697 0.03357 0.03598 0.04976 0.05599 0.06136 0.06448 0.09375 0.09966 0.13273 0.13836 0.15889 0.15931 0.15993 0.15999 0.16001 0.16007 0.16013 0.16078 0.18145 0.21845 0.22017 0.22203 0.22531 0.22996 0.23737 0.23996 0.24421 0.24617 0.24995 0.25001 0.25013 0.25050 0.25118 0.25170 0.26861 0.28143 0.28937 0.30073 0.31138 0.31988 0.32093 0.32145 0.32277 0.32572 0.33133 0.33347 0.33803 0.34067 0.34174 0.34304 0.34491 0.34755 0.34769 0.34782 0.34788 0.40823 0.41456 0.41659 0.41850 0.43522 0.45070 0.45421 0.45536 0.46022 0.46118 0.46195 0.46332 0.48255 0.85920 0.99143 1.02715 RFO step: Lambda=-3.28259509D-09. 1 2 0.00136945 0.00000034 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.43564 3.43590 2.38060 2.38787 2.38817 2.89941 2.92224 2.08791 2.08440 2.90559 2.93307 2.08083 2.08637 2.82403 2.82660 2.68816 2.68735 2.69124 2.68603 2.65683 2.06824 2.65685 2.06867 2.66534 2.06862 2.66566 2.06633 2.66785 2.06627 2.66817 2.06629 2.66283 2.06630 2.66213 2.06615 1.98254 1.89439 1.88542 1.84906 1.94505 1.90570 1.96768 1.92033 1.88463 1.86127 1.91589 1.91394 2.11690 2.12795 2.03831 2.08389 2.12668 2.07260 2.07370 2.11890 2.09044 2.05995 2.14226 2.08094 2.05239 2.15109 2.07971 2.10920 2.06492 2.10901 2.11050 2.06587 2.10681 2.10343 2.11203 2.06769 2.10294 2.10371 2.07559 2.06913 2.11287 2.10117 2.06825 2.11299 2.10195 2.07244 2.10893 2.10181 2.07438 2.10791 2.10088 2.07583 2.07614 2.13121 2.07591 2.07674 2.13053 -2.14351 1.00373 2.08794 -1.04801 0.02364 -3.11230 -1.87641 1.25851 0.20145 -2.94681 2.27228 -0.87598 1.28616 -1.86112 -2.92181 0.21410 -0.83343 2.30248 1.72516 -1.43487 -0.38413 2.73903 -2.45628 0.66688 0.04272 -3.10812 -3.09203 0.04031 0.09533 -3.04495 -3.02733 0.11557 3.13762 0.00657 0.00495 -3.12611 -3.13613 -0.00352 -0.00390 3.12871 3.13235 -0.00840 -0.01050 3.13194 -3.13704 0.05162 0.00588 -3.08864 -0.00158 -3.13823 3.12921 -0.00744 0.00530 -3.13602 -3.13716 0.00470 -0.00047 3.13965 -3.13330 0.00682 0.00371 -3.13174 3.09898 -0.03647 3.14110 -0.00297 -0.00540 3.13372 -3.13914 0.00468 0.00219 -3.13718 -3.14008 0.00399 0.00298 -3.13614 3.13465 -0.00917 -0.01306 3.12630 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00004 -0.00001 -0.00006 0.00008 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00005 -0.00006 -0.00002 0.00006 -0.00014 -0.00001 0.00002 0.00003 0.00008 0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00033 0.00031 0.00042 0.00040 0.00032 0.00031 0.00024 0.00035 0.00018 0.00029 0.00021 0.00031 -0.00045 -0.00043 -0.00050 -0.00049 -0.00047 -0.00046 -0.00044 -0.00042 -0.00037 -0.00035 -0.00046 -0.00044 -0.00026 -0.00025 -0.00037 -0.00035 0.00036 0.00040 0.00034 0.00038 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00003 0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 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-0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00046 0.00040 0.00054 0.00048 0.00044 0.00038 0.00036 0.00042 0.00030 0.00037 0.00031 0.00038 -0.00065 -0.00059 -0.00068 -0.00063 -0.00066 -0.00061 -0.00043 -0.00041 -0.00037 -0.00035 -0.00045 -0.00042 -0.00046 -0.00043 -0.00053 -0.00050 0.00032 0.00035 0.00029 0.00032 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00002 -0.00004 -0.00001 -0.00004 0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00003 0.00005 0.00004 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00005 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00004 0.00000 -0.00003 3.43564 3.43589 2.38064 2.38783 2.38816 2.89935 2.92233 2.08791 2.08439 2.90562 2.93305 2.08083 2.08636 2.82404 2.82662 2.68816 2.68735 2.69124 2.68602 2.65683 2.06824 2.65685 2.06866 2.66534 2.06862 2.66566 2.06632 2.66785 2.06627 2.66818 2.06629 2.66283 2.06630 2.66214 2.06615 1.98253 1.89438 1.88549 1.84901 1.94500 1.90576 1.96756 1.92032 1.88464 1.86131 1.91596 1.91395 2.11694 2.12792 2.03830 2.08388 2.12670 2.07259 2.07371 2.11890 2.09042 2.05994 2.14228 2.08094 2.05239 2.15109 2.07971 2.10921 2.06493 2.10900 2.11050 2.06588 2.10681 2.10343 2.11204 2.06768 2.10294 2.10370 2.07560 2.06913 2.11287 2.10117 2.06825 2.11298 2.10195 2.07245 2.10893 2.10180 2.07438 2.10791 2.10088 2.07583 2.07615 2.13120 2.07592 2.07675 2.13052 -2.14305 1.00413 2.08848 -1.04752 0.02408 -3.11192 -1.87605 1.25893 0.20175 -2.94645 2.27259 -0.87560 1.28551 -1.86171 -2.92249 0.21347 -0.83409 2.30187 1.72473 -1.43528 -0.38450 2.73868 -2.45672 0.66646 0.04226 -3.10855 -3.09256 0.03981 0.09565 -3.04460 -3.02704 0.11589 3.13764 0.00659 0.00493 -3.12612 -3.13612 -0.00356 -0.00386 3.12871 3.13234 -0.00838 -0.01054 3.13193 -3.13708 0.05163 0.00588 -3.08860 -0.00158 -3.13825 3.12920 -0.00747 0.00535 -3.13599 -3.13715 0.00470 -0.00050 3.13961 -3.13329 0.00682 0.00375 -3.13170 3.09898 -0.03648 3.14110 -0.00296 -0.00538 3.13374 -3.13917 0.00467 0.00217 -3.13717 -3.14007 0.00399 0.00300 -3.13612 3.13464 -0.00921 -0.01307 3.12628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.006601 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.957749e-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 6 6 6 6 7 7 7 7 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 8 9 10 8 9 23 24 8 10 25 26 11 12 13 15 14 16 17 27 18 28 19 29 20 30 21 31 22 32 21 33 22 34 1.8181 1.8182 1.2598 1.2636 1.2638 1.5343 1.5464 1.1049 1.103 1.5376 1.5521 1.1011 1.1041 1.4944 1.4958 1.4225 1.4221 1.4241 1.4214 1.4059 1.0945 1.4059 1.0947 1.4104 1.0947 1.4106 1.0935 1.4118 1.0934 1.4119 1.0934 1.4091 1.0934 1.4087 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 23 8 8 8 10 10 25 3 3 6 4 4 6 5 5 7 9 9 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 1 1 17 2 2 18 6 6 6 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 23 24 23 24 24 10 25 26 25 26 26 6 7 7 6 11 11 7 12 12 13 15 15 14 16 16 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 21 33 33 22 34 34 17 19 19 18 20 20 113.5912 108.5405 108.0264 105.9435 111.4434 109.1888 112.7396 110.0266 107.9811 106.6429 109.7723 109.6605 121.2897 121.9227 116.7868 119.3979 121.8496 118.7513 118.8142 121.4039 119.7732 118.0266 122.7425 119.2289 117.593 123.2484 119.1585 120.8485 118.3112 120.8375 120.923 118.3655 120.7115 120.5178 121.0104 118.4699 120.4897 120.5336 118.9228 118.5525 121.0587 120.3883 118.5018 121.0652 120.433 118.742 120.8331 120.4248 118.853 120.7742 120.3718 118.9363 118.9541 122.1095 118.9409 118.9885 122.0704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 23 23 24 24 8 8 23 23 24 24 10 10 25 25 26 26 8 8 25 25 26 26 4 4 6 6 5 5 7 7 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 27 27 12 12 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 7 3 7 3 7 4 11 4 11 4 11 3 6 3 6 3 6 5 12 5 12 5 12 13 15 13 15 14 16 14 16 17 27 17 27 19 29 19 29 18 28 18 28 20 30 20 30 21 31 21 31 22 32 22 32 21 33 21 33 22 34 22 34 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 -122.8139 57.5095 119.6303 -60.0463 1.3548 -178.3219 -107.5105 72.1074 11.5421 -168.84 130.1921 -50.19 73.6915 -106.6341 -167.4075 12.2669 -47.7519 131.9225 98.8444 -82.2119 -22.0088 156.9349 -140.7342 38.2094 2.4478 -178.0824 -177.1603 2.3096 5.4623 -174.4625 -173.4534 6.6219 179.7726 0.3764 0.2835 -179.1127 -179.6869 -0.2018 -0.2232 179.2619 179.4702 -0.4812 -0.6018 179.4468 -179.7393 2.9579 0.3371 -176.9658 -0.0904 -179.8073 179.2905 -0.4264 0.3038 -179.681 -179.7459 0.2693 -0.0269 179.8886 -179.5249 0.3906 0.2125 -179.4354 177.5584 -2.0895 179.9719 -0.1701 -0.3092 179.5487 -179.8595 0.2681 0.1254 -179.747 -179.9136 0.2285 0.1705 -179.6874 179.6023 -0.5254 -0.7483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.08609999999976 AuxInfo=1/0/N:13,15,14,16,17,19,18,20,6,7,11,12,21,22,8,9,10,1,2,3,4,5/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34ClClO1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s6s7;s4s6;s5s7;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.738178 0.000000 6.809085 6.935888 0.000000 6.688802 10.106892 4.537462 0.000000 5.886231 6.683745 4.010936 3.834234 0.000000 6.865777 8.844126 2.374646 2.365806 3.842062 0.000000 7.267290 6.867557 2.384076 3.783533 2.369968 2.567001 0.000000 6.813696 7.408447 1.209467 3.491682 3.242991 1.507004 1.511674 0.000000 5.985883 9.206027 3.466013 1.209340 3.382042 1.523104 3.142396 2.541560 0.000000 6.357181 5.985562 3.129867 4.247827 1.210106 3.544030 1.524799 2.526793 3.583485 0.000000 4.498807 8.691836 3.679876 2.372976 3.248297 2.576016 3.704402 3.081589 1.488223 3.595020 0.000000 6.540217 4.497950 3.512102 5.674867 2.368548 4.686221 2.581502 3.395602 4.890704 1.488692 4.663165 0.000000 3.985536 8.977055 4.902888 2.838937 3.238193 3.818869 4.484065 4.237343 2.475168 3.992863 1.406687 5.039792 0.000000 6.690788 3.984158 4.899724 6.580151 2.843093 5.934041 3.801039 4.741583 5.910263 2.476521 5.529677 1.407209 5.585508 0.000000 3.986314 8.269512 3.307141 3.612033 3.970333 2.996102 4.144848 3.195198 2.536571 4.014571 1.403960 4.720621 2.433536 5.657506 0.000000 6.972150 3.987612 3.073986 6.366570 3.597045 4.887314 3.031969 3.427091 5.428730 2.534661 5.217890 1.402641 5.858387 2.433452 4.943950 0.000000 2.693601 8.859121 5.649118 4.223685 3.947569 4.982642 5.466899 5.204583 3.770223 4.701927 2.432157 5.437236 1.396579 5.763678 2.813711 6.214238 0.000000 7.272498 2.693468 5.728288 7.916455 4.224259 7.096705 4.967554 5.798667 7.175572 3.770111 6.705199 2.431455 6.781810 1.395165 6.634867 2.814157 6.787836 0.000000 2.693317 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74382 1.22404 0.97438 1.00992 1.08857 0.92424 1.80154 1.80314 1.78424 0.22758 0.22686 0.22817 0.90625 0.93328 0.69512 0.94463 0.93741 0.54115 0.74382 1.22404 0.97438 1.00993 1.08846 0.92474 1.79189 1.80327 1.79377 0.22793 0.22683 0.22785 0.78830 0.93515 0.81144 0.72128 0.93895 0.76346 1.13244 0.85920 0.97345 0.83996 1.28619 1.10533 1.01786 0.40295 0.26218 0.29234 1.13246 0.85919 0.97548 0.84184 1.05370 1.12355 1.22490 0.33214 0.30927 0.30755 1.13245 0.85918 0.97380 0.85136 1.09111 1.07428 1.23819 0.30301 0.23975 0.39534 1.17420 0.81403 0.72506 0.71126 0.87039 0.92178 0.92501 0.10480 0.17971 0.25447 1.17418 0.81408 0.72519 0.70995 0.92228 0.90410 0.89736 0.20606 0.13963 0.17798 1.17459 0.81380 0.79715 0.32752 0.89769 0.83727 0.74439 0.00615 0.04189 0.09141 1.17454 0.81376 0.79405 0.31382 0.75585 0.82513 0.92076 0.12021 0.11060 0.05023 1.17454 0.81370 0.79223 0.34748 0.82120 0.82252 0.85684 0.08981 0.10260 0.05626 1.17430 0.81384 0.75386 0.44512 0.80875 0.92260 0.90323 0.22541 -0.26301 -0.12735 1.17431 0.81387 0.75448 0.43443 0.85241 0.92778 0.85095 0.06141 -0.27653 0.08132 1.17439 0.81397 0.75877 0.54573 0.73361 0.93838 0.93906 0.18900 0.13401 0.10707 1.17439 0.81398 0.75625 0.54423 0.84316 0.95424 0.81774 0.14083 0.18071 0.13828 1.17436 0.81394 0.75365 0.56458 0.75950 0.94463 0.92169 0.20979 0.18703 0.02308 1.17437 0.81393 0.75471 0.57824 0.83573 0.94972 0.83808 0.11561 0.12234 0.15479 1.17434 0.81404 0.75198 0.52388 0.78417 0.93183 0.91808 0.22147 0.11719 -0.01893 1.17435 0.81405 0.75183 0.51984 0.86266 0.91899 0.85223 0.12406 0.03471 0.16171 1.17434 0.81404 0.75132 0.51634 0.78508 0.91359 0.93633 0.20638 0.03168 0.09713 1.17434 0.81403 0.75147 0.51651 0.85337 0.93573 0.84453 0.11448 0.11847 0.11593 1.17441 0.81393 0.75883 0.61251 0.82224 0.96122 0.80490 0.23429 0.02356 -0.05676 1.17441 0.81394 0.75919 0.60443 0.80821 0.96767 0.81280 0.08109 0.01358 0.10914 0.49929 0.23144 0.50097 0.23787 0.50222 0.22809 0.50158 0.23002 0.50958 0.21587 0.51122 0.21587 0.51523 0.21320 0.50524 0.19885 0.51290 0.22568 0.51305 0.22490 0.51297 0.22557 0.51297 0.22577 -1.3971 1.2268 0.7569 2.0075 -146.0800 -135.1154 -143.7519 5.3259 -7.4119 6.3515 -4.4309 6.5337 -2.1028 5.3259 -7.4119 6.3515 42.3820 -38.6952 174.6886 17.3489 -7.4598 49.8037 -14.5891 17.0627 34.7675 5.5455 -7759.1688 -1145.1098 -3610.5790 220.4900 -601.4141 190.3833 -216.7222 -599.8678 -153.9492 -1282.5625 -1975.4565 -754.1386 -12.7573 -138.8493 138.2155 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 0 323.08609999999976 AuxInfo=1/0/N:13,15,14,16,17,19,18,20,6,7,11,12,21,22,8,9,10,1,2,3,4,5/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34ClClO1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s6s7;s4s6;s5s7;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.646467 0.000000 7.328564 6.937094 0.000000 6.841770 10.022765 4.587061 0.000000 6.718764 6.830889 4.166378 3.644456 0.000000 7.035541 8.922834 2.439016 2.430297 3.975608 0.000000 7.890709 7.068775 2.449400 3.578022 2.428364 2.616213 0.000000 7.276837 7.496673 1.259761 3.442781 3.363466 1.534303 1.537571 0.000000 6.121636 9.260087 3.564056 1.263605 3.466331 1.546383 3.146895 2.577687 0.000000 7.158697 6.124081 3.192693 4.054317 1.263766 3.612589 1.552116 2.572577 3.617100 0.000000 4.628255 8.959773 3.937501 2.413067 3.641931 2.616815 3.959249 3.294191 1.494411 3.930353 0.000000 7.398434 4.629808 3.492020 5.476500 2.409232 4.702886 2.636680 3.397806 4.878395 1.495774 4.931581 0.000000 4.094902 9.556931 5.272783 2.835919 3.946737 3.906915 4.936680 4.567444 2.500913 4.612238 1.422512 5.619006 0.000000 7.244489 4.094824 4.787797 6.292988 2.822097 5.870948 3.917797 4.695623 5.771415 2.497777 5.569604 1.424144 5.963823 0.000000 4.098853 8.394916 3.527151 3.706224 4.267288 3.012057 4.337742 3.360612 2.560164 4.253866 1.422082 4.883882 2.453864 5.519603 0.000000 8.132177 4.100020 3.159664 6.297168 3.706052 4.999394 3.053432 3.505377 5.558211 2.566904 5.686274 1.421385 6.593261 2.453786 5.387640 0.000000 2.789651 9.634430 6.081778 4.241666 4.772128 5.075870 6.005528 5.586474 3.805158 5.448182 2.459926 6.194042 1.405935 6.295295 2.838046 7.163608 0.000000 7.848448 2.789977 5.604847 7.650243 4.227626 7.035306 5.095206 5.759867 7.046971 3.804228 6.748154 2.462262 7.156325 1.405944 6.493157 2.839422 7.324723 0.000000 2.787716 8.473962 4.641792 4.872101 5.042053 4.422153 5.522246 4.647495 3.846190 5.146871 2.459416 5.531296 2.833050 5.872318 1.410438 6.065131 2.468497 6.672545 0.000000 8.675242 2.788019 4.287961 7.655291 4.866749 6.322476 4.462588 4.833183 6.873010 3.850767 6.844538 2.458612 7.691099 2.831134 6.378409 1.410607 8.085734 2.467860 6.840422 0.000000 1.818063 9.105331 5.795494 5.059680 5.244230 5.256942 6.232753 5.594804 4.303712 5.662729 2.810193 6.137458 2.422212 6.239338 2.426175 6.909054 1.411766 7.082674 1.409107 7.679585 0.000000 8.533710 1.818199 5.374935 8.225440 5.049841 7.204850 5.288362 5.791708 7.502573 4.306092 7.290969 2.811620 7.919390 2.421729 6.856684 2.427395 8.141012 1.411936 7.103542 1.408740 7.744280 0.000000 8.034013 9.619034 3.134073 2.480003 4.462970 1.104873 2.862600 2.157058 2.133234 4.119508 3.489208 5.309605 4.630661 6.532028 4.070889 5.575658 5.906840 7.731599 5.479079 6.939248 6.234134 7.883057 0.000000 6.898462 9.276380 2.530189 3.213904 4.887020 1.103017 3.529839 2.148988 2.203424 4.463222 2.858116 5.366055 4.225157 6.527048 2.851078 5.487845 5.232967 7.587475 4.197713 6.708831 5.195818 7.644068 1.799588 0.000000 8.207842 8.015051 3.321620 2.944576 2.511268 2.639867 1.101129 2.176283 2.905164 2.144885 3.987304 3.483176 4.810534 4.605048 4.692144 4.082434 6.025169 5.879877 5.932400 5.480344 6.483480 6.218726 2.564451 3.705630 0.000000 8.840002 6.797161 2.685294 4.571083 3.242169 3.391890 1.104061 2.152015 4.173105 2.188012 5.017317 2.786643 6.034200 4.137263 5.267531 2.788300 7.075226 5.133300 6.431488 4.119710 7.226352 5.099742 3.463671 4.192791 1.802630 0.000000 4.969314 10.140465 5.850930 2.478254 3.984376 4.205838 5.099431 4.960576 2.667588 4.827227 2.167519 5.997591 1.094466 6.327986 3.436307 7.072124 2.179920 7.604904 3.927208 8.238239 3.424928 8.451609 4.709089 4.694704 4.742775 6.199332 0.000000 6.914923 4.968517 5.361777 6.019320 2.460519 6.026884 4.204970 5.059165 5.649796 2.661850 5.378892 2.169763 5.522090 1.094690 5.528718 3.436902 5.809807 2.178781 5.814659 3.925588 5.939358 3.424051 6.670446 6.754961 4.675472 4.613502 5.771964 0.000000 4.946329 8.120106 2.702003 4.068487 4.559686 2.654693 4.067299 2.825293 2.812444 4.237451 2.196502 4.745931 3.454911 5.581984 1.094667 4.968099 3.932536 6.472961 2.158618 5.945972 3.411966 6.613601 3.737339 2.258844 4.575020 4.849979 4.350198 5.794662 0.000000 8.466905 4.950608 2.432755 6.059493 4.065414 4.449459 2.702721 2.916894 5.282684 2.814580 5.601927 2.189793 6.680355 3.450538 5.291162 1.093452 7.379581 3.932147 6.142929 2.162727 7.122947 3.414448 4.935062 4.867588 3.771062 2.248316 7.157030 4.345589 4.698246 0.000000 2.917387 10.275483 7.125182 4.904542 5.373715 6.048228 6.861822 6.575588 4.681658 6.203471 3.455979 6.946199 2.181384 6.886515 3.931361 8.011428 1.093422 7.892967 3.454102 8.895444 2.179540 8.826369 6.809706 6.258892 6.798083 7.939155 2.531088 6.265403 5.025746 8.303726 0.000000 8.018219 2.918563 6.633899 8.383496 4.887159 7.959233 6.062446 6.752651 7.832123 4.678763 7.421102 3.458211 7.660184 2.181469 7.185572 3.932766 7.683202 1.093431 7.205020 3.453894 7.452765 2.180178 8.675117 8.517629 6.773928 6.153381 8.084430 2.529253 7.274354 5.025384 8.128975 0.000000 2.915878 8.281892 4.853312 5.845354 5.792470 5.062478 6.104642 5.128381 4.739431 5.732766 3.454721 5.879597 3.926396 6.194808 2.183081 6.212022 3.454791 6.799985 1.093437 6.811297 2.177545 7.075396 6.146073 4.685731 6.652462 6.907131 5.020600 6.275007 2.492809 6.284225 4.349860 7.318981 0.000000 9.393182 2.915479 4.583886 8.389678 5.841600 6.821131 5.108636 5.317108 7.551683 4.745215 7.570519 3.453472 8.520465 3.924356 6.995990 2.182544 8.922214 3.453865 7.470205 1.093358 8.423960 2.176584 7.398946 7.095966 6.155949 4.620717 9.109421 5.018847 6.426478 2.499160 9.779753 4.349438 7.329371 0.000000 0.2847285 0.1317102 0.1029045 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= 238 239 239 239 240 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 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= 13530 NPrTT= 68392 LenC2= 11388 LenP2D= 35779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.64D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 240 240 240 240 240 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1799.02582916785 -1798.95859814863 0.067231019222 -1799.32326104626 -0.364662897628 -1799.39649363945 -0.073232593184 -1799.45813884049 -0.061645201043 -1799.46556213191 -0.007423291427 -1799.46631883772 -0.000756705802 -1799.46639919626 -0.000080358546 -1799.46642529414 -0.000026097880 -1799.46663057905 -0.000205284911 -1799.46662980363 0.000000775428 -1799.46663092601 -0.000001122385 -1799.46663110051 -0.000000174499 -1799.46663114127 -0.000000040759 -1799.46663114276 -0.000000001490 -1799.46663114305 -0.000000000291 -1799.46663114305 0.000000000004 -1799.46663114305 -0.000000000006 -1799.46663114 18 1.794093449667e+03 -8.089518353527e+03 2.569924194461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.49677903e-01 4.82665479e-01 2.97789554e-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 6 6 6 6 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 0.007158418 -0.007492160 -0.043235285 -0.033032575 0.007004859 -0.029704263 -0.021019504 0.061989605 -0.045869577 0.030691636 -0.052817610 0.052306126 0.044167133 -0.064616764 -0.006916688 0.008513844 0.018069271 0.014995665 -0.011661174 -0.004760664 0.026094539 0.018169869 -0.039584006 0.041099097 -0.022403533 0.039610882 -0.042250021 -0.041464703 0.048787828 0.003577476 0.000277198 -0.002211532 0.008880617 0.006275361 -0.004174959 0.003469540 0.003648982 -0.009846582 0.003515456 0.002809024 -0.010622355 -0.001433560 -0.004274044 0.010617579 0.002235467 0.000361988 0.013615549 0.007456377 0.001133025 -0.008407326 0.006055894 0.000729919 -0.008470199 -0.000619055 -0.000953975 0.006931057 -0.002609518 0.001144838 0.006973886 0.000721424 -0.003527297 0.005916495 0.019291306 0.015056269 -0.002502290 0.013518090 -0.000136573 -0.005869773 -0.005825002 -0.004727770 -0.002754657 -0.004374944 0.002358377 0.002516765 -0.008196693 0.003672795 0.001692794 -0.005636190 -0.000500700 0.001605043 -0.000040243 0.000658230 0.000206827 0.000624288 0.000041743 0.001035523 -0.000390572 -0.000817357 -0.002337568 -0.000690181 0.000309372 -0.001767547 -0.001603733 -0.001777802 -0.001397715 -0.001298813 0.000244889 0.001290690 -0.002043951 -0.001125903 0.001769052 -0.001103072 0.064616764 0.019358741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1799.49441667157 -1799.49442951767 -0.000012846107 -1799.49442935192 0.000000165755 -1799.49442958304 -0.000000231120 -1799.49442959840 -0.000000015357 -1799.49442960276 -0.000000004365 -1799.49442960289 -0.000000000126 -1799.49442960287 0.000000000020 -1799.49442960285 0.000000000019 -1799.49442960 9 1.792659000841e+03 -7.970778593308e+03 2.511379899327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719007 -100.718102 -18.789606 -18.774953 -18.772786 -10.027660 -10.014678 -10.011708 -9.989930 -9.989021 -9.942724 -9.941129 -9.940177 -9.938864 -9.938679 -9.938623 -9.938530 -9.937357 -9.936039 -9.934796 -9.934338 -9.933908 -9.198010 -9.197107 -7.023743 -7.022840 -7.010223 -7.009533 -7.009320 -7.008631 -0.986811 -0.971218 -0.968489 -0.828976 -0.828218 -0.782295 -0.781829 -0.744061 -0.717390 -0.708604 -0.707354 -0.696099 -0.680063 -0.591736 -0.584708 -0.581393 -0.578333 -0.538363 -0.522529 -0.507667 -0.480595 -0.473085 -0.448713 -0.446445 -0.444025 -0.439500 -0.429946 -0.425702 -0.414584 -0.406259 -0.406069 -0.402148 -0.396019 -0.381360 -0.377389 -0.375596 -0.366737 -0.363335 -0.352922 -0.350405 -0.348303 -0.342137 -0.336614 -0.332181 -0.328661 -0.302513 -0.300785 -0.283194 -0.282260 -0.257939 -0.257127 -0.241423 -0.240762 -0.239037 -0.225515 -0.218591 -0.123110 -0.113680 -0.093182 -0.066597 -0.065472 -0.029007 -0.027178 -0.026527 -0.025234 0.070161 0.077086 0.081526 0.087743 0.093048 0.098138 0.110542 0.115043 0.126210 0.128705 0.130995 0.135058 0.136493 0.143817 0.150741 0.153961 0.159997 0.164411 0.168994 0.181887 0.190505 0.191732 0.204756 0.220400 0.225475 0.240701 0.243708 0.246764 0.261123 0.266680 0.268632 0.282726 0.288336 0.295396 0.298162 0.303427 0.305926 0.315853 0.318461 0.321837 0.327877 0.332892 0.338229 0.340715 0.347553 0.352911 0.356072 0.359348 0.361288 0.370837 0.374914 0.379158 0.385921 0.391013 0.395212 0.396750 0.402769 0.408281 0.410562 0.423885 0.429185 0.442409 0.448484 0.451503 0.461270 0.466109 0.475607 0.489908 0.496028 0.500628 0.510569 0.520325 0.527238 0.553326 0.564491 0.583133 0.586549 0.594957 0.597672 0.616939 0.619265 0.623460 0.643915 0.657762 0.674444 0.678790 0.680176 0.690328 0.705476 0.715845 0.723702 0.733063 0.756798 0.758408 0.771341 0.800528 0.804687 0.808960 0.819053 0.843004 0.848879 0.867654 0.887011 0.893672 0.896490 0.935263 0.941648 0.947026 0.954555 0.968726 0.989489 0.992113 1.007551 1.025869 1.039343 1.046016 1.069557 1.079472 1.098882 1.108617 1.134107 1.176351 1.185282 1.199923 1.205316 1.246201 1.296820 1.316303 1.350991 1.365580 1.444854 1.449169 1.655944 1.701351 1.722483 5.859150 5.860116 5.891806 5.892670 5.894211 5.895424 8.791496 8.793416 22.242554 22.297815 22.431797 22.460834 22.488613 22.541770 22.545122 22.552036 22.563761 22.601580 22.625294 22.647997 22.651177 22.678321 22.681263 22.751556 22.753842 41.511299 41.534128 41.546146 217.693239 217.695218 137.016874 137.016874 29.116598 29.116679 29.116760 15.957128 15.956189 15.956140 15.956545 15.956530 15.953553 15.953296 15.954267 15.953985 15.954639 15.954443 15.954391 15.954474 15.954400 15.953579 15.953451 15.954271 21.398100 21.398097 20.479085 20.479076 20.497358 20.497805 20.497364 20.497801 2.622903 2.632347 2.628262 1.889427 1.886420 2.237698 2.235537 1.665675 1.739706 1.638721 1.712133 1.993350 1.759597 1.849594 1.762928 1.498129 1.531510 1.601340 1.371451 1.399550 1.467838 1.341822 1.520149 1.441413 1.585998 1.598403 1.373129 1.366924 1.437807 1.258032 1.256113 1.799375 1.847829 1.721553 1.549538 1.401906 1.637245 1.505346 1.827234 1.626682 1.744920 1.730412 1.688424 1.487409 1.628331 1.858589 1.876026 2.383172 2.383783 1.161767 1.157854 1.824031 2.115146 1.959376 2.369662 2.380227 1.918637 1.828828 2.036524 1.406662 1.419396 2.032586 2.394396 2.599935 1.986675 1.363744 1.691736 1.785180 1.325170 1.225437 1.346215 1.327809 1.321387 1.546121 1.368511 1.441607 1.305253 1.395853 1.476966 1.431118 1.472107 1.316158 1.361086 1.283235 1.328207 1.089542 1.051445 1.510616 1.331335 1.863225 1.477792 1.441840 1.351378 1.536990 1.620499 1.492568 1.471637 1.343662 1.713701 1.839840 1.508512 1.973740 1.684537 1.809404 1.580533 1.590239 1.935855 1.785944 1.736942 1.856763 1.925461 1.932021 1.700163 1.969666 1.982158 1.978377 1.728254 1.694467 1.877539 2.020526 2.251952 1.708510 1.991050 1.785936 2.145496 2.246189 2.169754 2.449377 1.869590 2.075798 1.942952 2.397838 2.001950 2.591100 2.786428 2.671311 2.204032 2.190172 2.009307 2.231643 2.457730 2.263058 3.048559 3.239398 2.687856 2.681608 2.307540 2.277784 2.682242 3.075347 2.955163 2.751460 2.375119 2.497912 2.653000 2.653063 2.667812 2.503044 2.587848 2.773045 2.584398 2.595422 2.541467 2.421818 2.739407 2.668664 2.643488 2.719406 2.690145 2.819683 2.944455 2.929942 2.902732 2.977072 2.989792 3.005459 2.973102 2.830060 2.968542 3.041271 3.015345 3.183097 3.427668 3.087773 3.054789 2.919888 2.678657 2.775350 2.841175 2.874150 2.913095 2.721752 2.738718 2.801600 2.786764 2.992952 2.996869 5.119031 5.161767 5.186166 16.518517 16.518500 16.513965 16.515635 16.579067 16.580501 34.860406 34.860785 57.411834 57.407764 57.411406 57.410052 57.409414 57.406916 57.407113 57.402006 57.403471 57.383079 57.398170 57.390420 57.390363 57.397580 57.397437 57.381959 57.382233 105.844618 105.842732 105.842126 561.920155 561.921522 1.792659000841D+03 PT6327.900S 2018-02-13T07:22:13.000+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 26 27 28 29 30 31 32 33 34 Cl Cl O O O C C C C 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 0.005653 0.004532 -0.171905 -0.160070 -0.158461 -0.680708 -0.670804 0.268150 0.121051 0.122835 0.343234 0.325570 -0.333982 -0.363813 -0.352242 -0.337517 -0.218041 -0.214423 -0.226234 -0.238861 -0.149152 -0.144466 0.269279 0.261163 0.269685 0.268400 0.274553 0.272908 0.271568 0.295907 0.261426 0.262047 0.261457 0.261259 0.00000 -10.02766 -10.01468 -10.01171 -9.98993 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-0.02756 0.02401 0.02237 0.04221 -0.04821 0.12066 0.07427 -0.04147 -0.02708 0.01966 0.00291 -0.01830 0.02218 -0.00930 -0.00450 0.09542 -0.02505 0.01686 0.00972 -0.00856 -0.04486 0.01514 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22401 0.97469 1.01025 1.09012 0.92778 1.80062 1.80261 1.78420 0.22784 0.22727 0.22868 0.89214 0.92209 0.68801 0.93681 0.95193 0.60252 0.74384 1.22401 0.97469 1.01026 1.09011 0.92793 1.79192 1.80273 1.79277 0.22834 0.22724 0.22822 0.78350 0.92391 0.79483 0.76262 0.95330 0.77542 1.13255 0.85912 0.97834 0.86078 1.29494 1.07338 0.99623 0.41735 0.28324 0.30117 1.13255 0.85911 0.97858 0.86629 1.03069 1.14298 1.18609 0.36684 0.31602 0.32247 1.13255 0.85911 0.97826 0.86847 1.08655 1.06090 1.21267 0.34264 0.24777 0.40982 1.17423 0.81405 0.72568 0.71478 0.85902 0.90783 0.93641 0.09925 0.15844 0.26882 1.17421 0.81408 0.72441 0.72282 0.91751 0.89526 0.89508 0.19288 0.13252 0.18305 1.17472 0.81382 0.79732 0.36350 0.89186 0.80640 0.72328 0.01873 0.05771 0.10501 1.17464 0.81378 0.79154 0.36550 0.72493 0.83772 0.89195 0.14907 0.07373 0.03873 1.17465 0.81376 0.79072 0.37938 0.79292 0.82403 0.83367 0.09975 0.08004 0.06528 1.17435 0.81388 0.75335 0.47113 0.81582 0.90173 0.89293 0.17061 -0.18312 -0.14054 1.17435 0.81388 0.75272 0.46971 0.84355 0.90679 0.85879 0.06278 -0.21027 0.02533 1.17441 0.81399 0.75820 0.55645 0.75731 0.91034 0.93312 0.17551 0.13282 0.12075 1.17441 0.81400 0.75751 0.55452 0.83280 0.93324 0.83433 0.15365 0.18131 0.10274 1.17439 0.81396 0.75432 0.58414 0.77966 0.91967 0.90743 0.20810 0.18703 0.01394 1.17441 0.81395 0.75698 0.57799 0.82374 0.91944 0.85983 0.09712 0.11680 0.17598 1.17438 0.81407 0.75293 0.53755 0.80378 0.91361 0.90176 0.21675 0.13587 -0.03491 1.17438 0.81407 0.75269 0.53619 0.84382 0.89853 0.87711 0.09807 0.05038 0.17130 1.17437 0.81406 0.75266 0.52760 0.79456 0.89385 0.93140 0.16932 0.05125 0.11496 1.17437 0.81406 0.75274 0.52655 0.85267 0.92045 0.84744 0.14857 0.13452 0.05822 1.17455 0.81395 0.75601 0.64562 0.81730 0.93020 0.77295 0.19795 0.02808 -0.03289 1.17455 0.81395 0.75637 0.64250 0.78205 0.93729 0.80077 0.09660 0.01503 0.08217 0.50225 0.22317 0.50558 0.23330 0.50565 0.21426 0.50484 0.23490 0.50807 0.20871 0.50851 0.20858 0.51351 0.21552 0.51093 0.21592 0.51059 0.22675 0.51061 0.22640 0.51053 0.22701 0.51065 0.22773 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 C C C C 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 -0.035426 -0.035640 -0.197102 -0.201632 -0.198747 -0.658528 -0.651823 0.247650 0.138402 0.145790 0.329855 0.302372 -0.332891 -0.338512 -0.342633 -0.316234 -0.215779 -0.216522 -0.224034 -0.229594 -0.103709 -0.101275 0.274581 0.261129 0.280088 0.260257 0.283212 0.282913 0.270969 0.273152 0.262656 0.262987 0.262452 0.261617 0.00000 -2.76018319e-01 6.74825105e-01 2.65288539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7016 1.7152 0.6743 1.9720 -143.3165 -138.8618 -144.8746 2.0917 -5.6919 9.2413 -0.9655 3.4891 -2.5236 2.0917 -5.6919 9.2413 55.4082 -33.0586 174.2112 18.9579 -6.8012 74.0445 -15.7809 21.1318 34.6216 -4.1181 -8893.6602 -1214.5908 -3670.3618 316.7565 -393.0406 362.0541 -207.6662 -387.0473 -144.7264 -1458.5410 -2176.2416 -781.6303 -10.2552 -87.5388 221.6299 0 -1799.4944296 3.569E-9 7.28E-6 -0.7178401,2.5940912,-1.8762511,1.5551436,-4.2317947,6.8707013 C01 [X(C17H12Cl2O3)] -0.2760183 0.6748251 0.2652885 @ -0.000000037 -0.000005975 0.000004065 0.000003033 -0.000005650 0.000000853 -0.000009981 0.000015147 -0.000020709 -0.000004350 0.000019377 -0.000012912 -0.000000356 0.000002639 0.000001421 -0.000024270 0.000019628 -0.000004361 -0.000012852 -0.000004693 0.000007764 0.000025892 -0.000005365 0.000013183 0.000012539 -0.000024452 0.000017878 0.000004541 0.000002713 0.000003090 -0.000001751 0.000002578 -0.000005584 -0.000003039 0.000004570 -0.000000277 0.000002086 0.000003574 0.000005360 0.000002690 -0.000001048 0.000000491 0.000000024 0.000000761 -0.000001416 0.000000441 -0.000001976 -0.000000038 -0.000001638 -0.000001656 0.000006376 0.000002796 -0.000003427 0.000005536 -0.000000087 -0.000004352 0.000004784 0.000004687 -0.000003814 -0.000000623 0.000001550 -0.000004380 -0.000006568 -0.000007846 -0.000001912 -0.000006194 -0.000001864 0.000001237 -0.000002325 0.000004866 -0.000000625 -0.000004137 0.000001627 0.000005975 -0.000001409 0.000001381 0.000004871 -0.000001074 0.000000518 0.000000274 0.000002572 -0.000000794 -0.000001964 0.000003253 0.000000956 -0.000000380 -0.000004703 -0.000001179 0.000000957 -0.000004283 0.000001054 -0.000002570 0.000004300 -0.000000055 -0.000005204 0.000002371 -0.000000202 -0.000003798 -0.000002672 -0.000000379 -0.000001062 -0.000004014 323.08609999999976 AuxInfo=1/0/N:13,15,14,16,17,19,18,20,6,7,11,12,21,22,8,9,10,1,2,3,4,5/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34ClClO1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s6s7;s4s6;s5s7;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000255513 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H12Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.08609999999976 0 1 AuxInfo=1/0/N:13,15,14,16,17,19,18,20,6,7,11,12,21,22,8,9,10,1,2,3,4,5/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34ClClO1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s6s7;s4s6;s5s7;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22129.inp" -scrdir="/scratch/" chk=000255513-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 000255513 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 12 12 12 12 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 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 0 0 0 0 0 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 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| 0.000241 0.000071 0.099223 0.029634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.390879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1867.2453302678 260 600 260 86 86 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 0 323.08609999999976 AuxInfo=1/0/N:13,15,14,16,17,19,18,20,6,7,11,12,21,22,8,9,10,1,2,3,4,5/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34ClClO1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s6s7;s4s6;s5s7;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.646467 0.000000 7.328563 6.937095 0.000000 6.841769 10.022766 4.587060 0.000000 6.718764 6.830890 4.166377 3.644456 0.000000 7.035541 8.922835 2.439015 2.430296 3.975608 0.000000 7.890708 7.068776 2.449400 3.578022 2.428363 2.616213 0.000000 7.276836 7.496674 1.259761 3.442780 3.363466 1.534303 1.537571 0.000000 6.121636 9.260087 3.564055 1.263605 3.466331 1.546383 3.146895 2.577686 0.000000 7.158696 6.124082 3.192693 4.054316 1.263765 3.612589 1.552116 2.572577 3.617100 0.000000 4.628255 8.959774 3.937501 2.413067 3.641932 2.616816 3.959249 3.294191 1.494412 3.930353 0.000000 7.398433 4.629808 3.492020 5.476500 2.409232 4.702886 2.636680 3.397806 4.878394 1.495774 4.931581 0.000000 4.094902 9.556931 5.272783 2.835918 3.946738 3.906915 4.936680 4.567444 2.500913 4.612238 1.422512 5.619006 0.000000 7.244488 4.094825 4.787797 6.292988 2.822097 5.870948 3.917796 4.695622 5.771414 2.497777 5.569603 1.424144 5.963823 0.000000 4.098852 8.394917 3.527151 3.706223 4.267288 3.012058 4.337741 3.360612 2.560164 4.253866 1.422081 4.883881 2.453864 5.519602 0.000000 8.132177 4.100021 3.159665 6.297168 3.706052 4.999394 3.053432 3.505377 5.558211 2.566905 5.686274 1.421385 6.593261 2.453786 5.387640 0.000000 2.789651 9.634430 6.081777 4.241665 4.772128 5.075870 6.005527 5.586474 3.805158 5.448181 2.459925 6.194042 1.405935 6.295294 2.838046 7.163608 0.000000 7.848448 2.789978 5.604847 7.650242 4.227625 7.035306 5.095205 5.759867 7.046970 3.804228 6.748154 2.462262 7.156325 1.405944 6.493157 2.839422 7.324723 0.000000 2.787715 8.473962 4.641792 4.872101 5.042053 4.422154 5.522245 4.647495 3.846190 5.146870 2.459416 5.531295 2.833050 5.872318 1.410439 6.065131 2.468497 6.672545 0.000000 8.675241 2.788020 4.287961 7.655290 4.866748 6.322476 4.462588 4.833182 6.873009 3.850768 6.844537 2.458611 7.691099 2.831134 6.378409 1.410607 8.085734 2.467860 6.840422 0.000000 1.818063 9.105332 5.795494 5.059679 5.244230 5.256942 6.232752 5.594803 4.303712 5.662728 2.810192 6.137458 2.422212 6.239338 2.426175 6.909054 1.411766 7.082674 1.409107 7.679584 0.000000 8.533709 1.818200 5.374935 8.225440 5.049841 7.204850 5.288362 5.791708 7.502572 4.306092 7.290969 2.811620 7.919390 2.421729 6.856684 2.427395 8.141011 1.411936 7.103542 1.408741 7.744280 0.000000 8.034013 9.619034 3.134072 2.480002 4.462970 1.104873 2.862600 2.157058 2.133234 4.119508 3.489209 5.309604 4.630661 6.532027 4.070889 5.575658 5.906840 7.731599 5.479079 6.939248 6.234134 7.883057 0.000000 6.898462 9.276380 2.530189 3.213903 4.887020 1.103017 3.529839 2.148989 2.203424 4.463222 2.858115 5.366054 4.225156 6.527048 2.851077 5.487845 5.232967 7.587475 4.197713 6.708831 5.195818 7.644068 1.799588 0.000000 8.207842 8.015052 3.321620 2.944576 2.511268 2.639866 1.101129 2.176283 2.905164 2.144884 3.987304 3.483176 4.810534 4.605048 4.692144 4.082434 6.025169 5.879877 5.932400 5.480344 6.483480 6.218726 2.564451 3.705630 0.000000 8.840002 6.797162 2.685294 4.571083 3.242168 3.391890 1.104061 2.152015 4.173105 2.188012 5.017317 2.786643 6.034200 4.137263 5.267532 2.788301 7.075226 5.133300 6.431489 4.119710 7.226353 5.099742 3.463671 4.192791 1.802630 0.000000 4.969314 10.140465 5.850929 2.478254 3.984376 4.205838 5.099430 4.960576 2.667588 4.827226 2.167519 5.997591 1.094466 6.327985 3.436306 7.072123 2.179920 7.604903 3.927208 8.238239 3.424928 8.451608 4.709089 4.694703 4.742775 6.199332 0.000000 6.914923 4.968517 5.361777 6.019320 2.460519 6.026884 4.204969 5.059165 5.649796 2.661850 5.378892 2.169763 5.522090 1.094690 5.528718 3.436902 5.809808 2.178780 5.814658 3.925587 5.939359 3.424050 6.670446 6.754961 4.675472 4.613503 5.771964 0.000000 4.946328 8.120106 2.702003 4.068486 4.559686 2.654693 4.067299 2.825293 2.812444 4.237451 2.196502 4.745931 3.454910 5.581983 1.094667 4.968099 3.932536 6.472960 2.158618 5.945971 3.411965 6.613601 3.737339 2.258844 4.575020 4.849979 4.350198 5.794662 0.000000 8.466905 4.950608 2.432756 6.059493 4.065413 4.449459 2.702722 2.916894 5.282684 2.814580 5.601927 2.189792 6.680355 3.450537 5.291162 1.093452 7.379581 3.932147 6.142929 2.162726 7.122947 3.414447 4.935063 4.867589 3.771062 2.248317 7.157029 4.345588 4.698247 0.000000 2.917386 10.275484 7.125181 4.904542 5.373716 6.048228 6.861821 6.575588 4.681658 6.203470 3.455979 6.946199 2.181384 6.886515 3.931360 8.011428 1.093421 7.892966 3.454101 8.895443 2.179539 8.826369 6.809706 6.258891 6.798083 7.939156 2.531089 6.265403 5.025745 8.303726 0.000000 8.018219 2.918563 6.633899 8.383496 4.887160 7.959233 6.062446 6.752651 7.832122 4.678763 7.421102 3.458212 7.660185 2.181470 7.185572 3.932767 7.683202 1.093432 7.205019 3.453894 7.452765 2.180178 8.675117 8.517629 6.773929 6.153381 8.084430 2.529252 7.274354 5.025383 8.128975 0.000000 2.915878 8.281892 4.853312 5.845353 5.792470 5.062479 6.104642 5.128381 4.739432 5.732766 3.454721 5.879597 3.926397 6.194808 2.183081 6.212022 3.454792 6.799985 1.093438 6.811296 2.177545 7.075396 6.146074 4.685731 6.652462 6.907132 5.020601 6.275007 2.492809 6.284225 4.349860 7.318981 0.000000 9.393182 2.915479 4.583887 8.389678 5.841600 6.821132 5.108637 5.317108 7.551683 4.745216 7.570519 3.453472 8.520466 3.924356 6.995991 2.182544 8.922215 3.453866 7.470205 1.093359 8.423960 2.176585 7.398946 7.095966 6.155949 4.620717 9.109421 5.018847 6.426478 2.499160 9.779753 4.349438 7.329372 0.000000 C17H12Cl2O3 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 0 323.08609999999976 AuxInfo=1/0/N:13,15,14,16,17,19,18,20,6,7,11,12,21,22,8,9,10,1,2,3,4,5/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34ClClO1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3s6s7;s4s6;s5s7;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2847285 0.1317102 0.1029045 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= 13530 NPrTT= 68392 LenC2= 11388 LenP2D= 35779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.64D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 240 240 240 240 240 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1799.06264683613 -1797.74471449463 1.317932341503 -1798.70870719318 -0.963992698554 -1799.29050244367 -0.581795250490 -1799.45466631507 -0.164163871394 -1799.48221936658 -0.027553051513 -1799.49208691495 -0.009867548366 -1799.49419483968 -0.002107924738 -1799.49434974727 -0.000154907585 -1799.49439733385 -0.000047586582 -1799.49440195245 -0.000004618600 -1799.49447093986 -0.000068987414 -1799.49447175379 -0.000000813921 -1799.49447147449 0.000000279295 -1799.49447189032 -0.000000415832 -1799.49447192063 -0.000000030308 -1799.49447192341 -0.000000002779 -1799.49447192374 -0.000000000334 -1799.49447192379 -0.000000000042 -1799.49447192380 -0.000000000018 -1799.49447192 20 1.792658868021e+03 -7.970778168548e+03 2.511379498335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539379. 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= 33930 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= 1.50D-14 1.00D-09 XBig12= 5.93D+02 9.51D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.54D+02 1.92D+00. 102 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.11D+00 1.74D-01. 102 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.15D-03 5.68D-03. 94 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.12D-07 3.24D-05. 13 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.25D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 4.71D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 518 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.712 23.180 245.231 -38.498 3.397 171.424 378.115 64.634 496.606 -142.058 -13.410 414.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3357.100S 2018-02-13T07:36:22.000+01:00 -100.71902 -100.71811 -18.78961 -18.77495 -18.77278 -10.02767 -10.01468 -10.01170 -9.98993 -9.98903 -9.94271 -9.94113 -9.94018 -9.93887 -9.93868 -9.93863 -9.93853 -9.93737 -9.93604 -9.93481 -9.93434 -9.93392 -9.19802 -9.19711 -7.02375 -7.02284 -7.01023 -7.00954 -7.00932 -7.00864 -0.98682 -0.97122 -0.96849 -0.82898 -0.82822 -0.78230 -0.78183 -0.74406 -0.71739 -0.70860 -0.70736 -0.69610 -0.68007 -0.59174 -0.58471 -0.58140 -0.57834 -0.53837 -0.52253 -0.50767 -0.48060 -0.47309 -0.44872 -0.44645 -0.44403 -0.43950 -0.42995 -0.42571 -0.41458 -0.40626 -0.40607 -0.40215 -0.39602 -0.38136 -0.37739 -0.37560 -0.36674 -0.36334 -0.35293 -0.35041 -0.34830 -0.34214 -0.33662 -0.33218 -0.32866 -0.30252 -0.30079 -0.28320 -0.28227 -0.25794 -0.25713 -0.24142 -0.24076 -0.23904 -0.22551 -0.21859 -0.12312 -0.11368 -0.09319 -0.06660 -0.06547 -0.02901 -0.02718 -0.02653 -0.02524 0.07014 0.07709 0.08153 0.08773 0.09303 0.09814 0.11051 0.11504 0.12621 0.12871 0.13099 0.13505 0.13649 0.14383 0.15074 0.15396 0.16000 0.16440 0.16900 0.18189 0.19050 0.19172 0.20475 0.22039 0.22550 0.24071 0.24369 0.24677 0.26109 0.26669 0.26861 0.28272 0.28834 0.29537 0.29817 0.30342 0.30595 0.31587 0.31843 0.32185 0.32786 0.33287 0.33823 0.34068 0.34755 0.35290 0.35608 0.35935 0.36129 0.37084 0.37489 0.37915 0.38595 0.39101 0.39520 0.39675 0.40275 0.40826 0.41058 0.42390 0.42921 0.44240 0.44846 0.45151 0.46130 0.46612 0.47559 0.48996 0.49603 0.50063 0.51056 0.52033 0.52722 0.55329 0.56445 0.58312 0.58656 0.59497 0.59768 0.61689 0.61928 0.62346 0.64395 0.65777 0.67439 0.67878 0.68015 0.69035 0.70548 0.71583 0.72368 0.73308 0.75681 0.75840 0.77130 0.80051 0.80467 0.80894 0.81902 0.84301 0.84887 0.86767 0.88702 0.89369 0.89648 0.93527 0.94160 0.94701 0.95455 0.96874 0.98950 0.99209 1.00754 1.02588 1.03937 1.04604 1.06960 1.07953 1.09890 1.10862 1.13413 1.17634 1.18527 1.19992 1.20530 1.24618 1.29682 1.31632 1.35098 1.36558 1.44486 1.44917 1.65595 1.70134 1.72248 5.85913 5.86010 5.89174 5.89264 5.89420 5.89542 8.79148 8.79342 22.24255 22.29781 22.43179 22.46083 22.48861 22.54176 22.54512 22.55203 22.56376 22.60157 22.62529 22.64799 22.65118 22.67832 22.68126 22.75156 22.75384 41.51130 41.53413 41.54615 217.69323 217.69521 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 C C C C 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 -0.035453 -0.035583 -0.197103 -0.201675 -0.198712 -0.658518 -0.651779 0.247656 0.138573 0.145649 0.329710 0.302753 -0.332878 -0.338750 -0.342510 -0.316537 -0.215865 -0.216484 -0.224067 -0.229448 -0.103617 -0.101461 0.274560 0.261122 0.280072 0.260290 0.283202 0.282981 0.270949 0.273197 0.262701 0.262970 0.262487 0.261567 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O O C C C C C C C C C C C C C C C C C -0.035453 -0.035583 -0.197103 -0.201675 -0.198712 -0.122837 -0.111416 0.247656 0.138573 0.145649 0.329710 0.302753 -0.049676 -0.055769 -0.071561 -0.043340 0.046836 0.046487 0.038419 0.032119 -0.103617 -0.101461 0.00000 3.12431595e-01 -4.25731914e-01 -5.68494782e-01 2.26712047e+02 2.31800494e+01 2.45231072e+02 -3.84978001e+01 3.39693359e+00 1.71424170e+02 -4.6542 -0.0015 -0.0011 0.0011 3.0201 4.7463 7.5643 17.9522 29.0485 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 4.5316 17.8196 29.0474 40.3303 49.1102 64.5189 83.1268 86.4256 96.9311 145.1652 166.1721 172.3891 240.5704 259.2382 272.4261 290.6080 298.6853 299.9010 365.5454 407.2742 407.8001 421.2025 430.1556 457.2479 468.8200 476.7676 501.5898 519.3874 543.0489 595.1405 603.0595 621.2709 622.4573 677.2232 691.3600 719.0491 734.7072 748.3766 766.5141 822.3833 831.4740 838.2742 851.5555 876.7366 922.9268 943.2776 959.6017 966.6014 986.3489 991.5718 993.8773 997.5633 1004.4392 1027.5928 1071.8788 1073.4176 1084.8640 1114.8900 1116.0556 1140.4856 1183.2755 1191.6621 1204.1889 1230.9684 1258.1508 1280.8418 1296.9391 1300.1843 1303.8250 1372.5348 1372.6577 1401.1290 1401.5493 1444.9064 1455.7281 1476.9018 1477.5483 1558.9429 1560.6732 1587.1406 1587.9914 1594.7773 1599.7295 1622.1327 3018.5930 3030.4458 3093.4306 3110.9832 3152.1061 3156.1776 3159.5027 3161.3555 3175.4559 3176.4462 3179.6988 3180.3771 13.5766 8.4048 5.2669 7.1886 5.3661 6.0278 11.0159 11.6151 10.7899 7.1813 7.3204 6.8885 7.7142 7.0562 6.6571 6.5582 7.9994 7.7240 3.6952 2.9013 2.8803 5.9006 3.5257 3.3336 3.8334 4.7305 3.3091 6.5144 5.2953 3.5905 4.6926 7.1139 7.0895 4.4483 5.3249 3.9791 4.5139 4.0855 4.1587 1.5147 1.3254 1.4143 1.5319 2.9052 2.7404 2.6108 1.4236 1.3933 3.0044 1.3694 1.5259 4.2173 3.1893 3.1229 2.9847 2.7081 2.1154 1.3636 1.3601 1.2662 1.3580 1.1447 1.7883 1.6679 1.6536 2.3382 1.5673 1.2753 1.4143 5.2429 5.2039 4.0372 4.0383 1.1070 1.1621 2.2650 2.0826 8.7241 8.6898 7.1499 7.5607 6.5097 6.9991 8.3375 1.0580 1.0589 1.1035 1.1038 1.0894 1.0889 1.0888 1.0888 1.0962 1.0965 1.0976 1.0976 0.0002 0.0016 0.0026 0.0069 0.0076 0.0148 0.0448 0.0511 0.0597 0.0892 0.1191 0.1206 0.2630 0.2794 0.2911 0.3263 0.4205 0.4093 0.2909 0.2835 0.2822 0.6168 0.3844 0.4106 0.4964 0.6335 0.4905 1.0354 0.9201 0.7493 1.0055 1.6178 1.6184 1.2020 1.4996 1.2121 1.4356 1.3481 1.4396 0.6036 0.5399 0.5856 0.6545 1.3157 1.3753 1.3687 0.7724 0.7670 1.7221 0.7933 0.8881 2.4726 1.8958 1.9429 2.0204 1.8384 1.4669 0.9987 0.9981 0.9703 1.1203 0.9577 1.5279 1.4891 1.5422 2.2601 1.5533 1.2702 1.4166 5.8192 5.7770 4.6697 4.6737 1.3617 1.4509 2.9109 2.6788 12.4919 12.4705 10.6116 11.2334 9.7546 10.5532 12.9259 5.6800 5.7293 6.2216 6.2939 6.3772 6.3908 6.4039 6.4112 6.5126 6.5184 6.5385 6.5414 0.1453 0.5348 0.2994 0.2797 0.8513 1.1561 2.5392 6.0537 0.8779 5.5814 8.1965 4.6656 0.6379 0.1016 2.1589 4.2396 0.2830 0.1283 9.8465 0.2868 0.5878 3.2175 5.7388 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