Gaussian 09 GINC-KIMIK2076 CBGUSER 000040499 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 303.0533999999998 0 1 AuxInfo=1/0/N:13,14,8,15,19,9,10,7,17,20,12,18,16,11,2,1,5,6,3,4/E:(1,2)/CRV:4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:34ClClO1OOO1CCCC3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s7;s10s11;s9;s9;s10;s1s12;s4s15;s2s16s17;s4;s5s6s19;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s15;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17147.inp" -scrdir="/scratch/" chk=000040499.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040499 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 16 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 1 1 34.9688527 34.9688527 15.9949146 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 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 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 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 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 17 19 19 19 16 18 11 17 19 20 34 20 8 9 11 21 10 22 23 13 14 24 12 15 12 16 25 26 27 28 29 30 17 31 18 18 20 32 33 1.7278 1.7366 1.2182 1.3653 1.4249 1.3568 0.981 1.2219 1.5463 1.5199 1.5183 1.0977 1.4958 1.0964 1.0917 1.5295 1.5296 1.0978 1.389 1.3855 1.4544 1.3827 1.0943 1.0956 1.0952 1.0931 1.0968 1.0942 1.399 1.0855 1.3948 1.4051 1.5035 1.0949 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 17 20 8 8 8 9 9 11 7 7 7 10 10 22 7 7 7 13 13 14 8 8 12 3 3 7 10 10 11 9 9 9 25 25 26 9 9 9 28 28 29 10 10 17 1 1 12 4 4 15 2 2 16 4 4 4 20 20 32 5 5 6 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 19 34 9 11 21 11 21 21 10 22 23 22 23 23 13 14 24 14 24 24 12 15 15 7 12 12 11 16 16 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 12 18 18 15 18 18 16 17 17 20 32 33 32 33 33 6 19 19 116.9227 111.9088 112.5729 104.8903 109.5271 111.2836 110.7064 107.5964 104.139 109.5332 115.3744 109.6894 110.3343 107.685 110.8318 110.8315 108.8725 110.3184 108.0547 107.8286 112.9519 127.3286 119.7139 125.0233 125.5408 109.4341 108.3205 123.032 128.6475 112.5496 110.2904 110.7632 107.3965 108.1081 107.5402 113.6018 109.3972 112.3377 106.3373 108.3479 106.4059 118.6038 120.1167 121.2761 121.3784 121.2964 117.3249 118.0617 121.1726 120.7657 121.2172 118.2234 120.5595 109.7936 108.8249 110.8736 108.6585 108.0021 110.6558 123.9874 110.2019 125.8106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 19 19 17 17 17 34 34 9 9 9 11 11 11 21 21 21 8 8 8 11 11 11 21 21 21 8 8 9 9 21 21 7 7 22 22 23 23 7 7 7 14 14 14 24 24 24 7 7 7 13 13 13 24 24 24 8 8 15 15 8 8 12 12 3 3 7 7 10 10 11 11 10 10 31 31 1 1 12 12 4 4 15 15 4 4 32 32 33 33 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 17 17 19 19 19 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 15 18 20 32 33 6 19 10 22 23 10 22 23 10 22 23 13 14 24 13 14 24 13 14 24 3 12 3 12 3 12 12 15 12 15 12 15 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 16 11 16 17 31 17 31 10 16 10 16 1 18 1 18 4 18 4 18 2 17 2 17 2 16 2 16 5 6 5 6 5 6 60.0113 -120.1018 150.6763 -90.5125 31.4165 -0.0207 -179.9812 -126.1056 116.6342 -5.0351 -4.9547 -122.2149 116.1159 110.2724 -6.9878 -128.6571 -63.9945 58.845 177.2867 178.5798 -58.5808 59.8609 58.9698 -178.1907 -59.749 -175.6555 4.8114 -53.66 126.8069 67.7819 -111.7512 3.7135 -177.152 120.8654 -60.0 -120.6642 58.4704 65.3404 -174.7476 -55.8136 -57.7958 62.1162 -178.9498 -175.4474 -55.5355 63.3985 -66.2659 175.0955 57.1645 56.8705 -61.7681 -179.6992 174.6615 56.0229 -61.9082 -0.7589 179.2001 -179.9665 -0.0076 -179.208 0.1276 -0.1256 179.21 177.8066 -2.1494 -2.6633 177.3808 179.9349 0.1207 -0.1149 -179.9292 -179.9682 0.1444 0.7043 -179.1831 0.1197 -179.9143 179.9341 -0.0999 0.0527 -179.9143 179.9365 -0.0305 178.6016 -1.358 59.688 -120.2716 -60.3925 119.6478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 204 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= 10254 LenP2D= 32202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.11D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00344 0.00372 0.00386 0.00512 0.00600 0.01254 0.01573 0.01818 0.01939 0.02090 0.02142 0.02219 0.02227 0.02239 0.02298 0.02468 0.02780 0.03492 0.03754 0.04069 0.04165 0.04586 0.04778 0.05041 0.05384 0.05448 0.05541 0.05616 0.05723 0.06533 0.06831 0.07683 0.08465 0.09098 0.11076 0.14106 0.14989 0.15738 0.15982 0.15999 0.16000 0.16003 0.16040 0.16071 0.16138 0.17210 0.17370 0.20759 0.22154 0.22671 0.23478 0.23791 0.24598 0.24966 0.25005 0.25044 0.25128 0.25337 0.25672 0.26804 0.27721 0.29228 0.29483 0.29632 0.30127 0.30990 0.31909 0.32140 0.32330 0.33898 0.33934 0.34034 0.34062 0.34118 0.34185 0.34271 0.34313 0.34320 0.34400 0.34496 0.34625 0.35375 0.37383 0.39951 0.41533 0.42963 0.44282 0.45875 0.47621 0.47802 0.49515 0.50720 0.51238 0.93551 0.95808 RFO step: Lambda=-2.63463237D-08. 1 2 0.00082038 0.00000085 0.00000077 0.00000024 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 A62 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 D86 D87 D88 D89 3.40417 3.40089 2.37674 2.63275 2.75174 2.65389 1.88036 2.34181 2.93757 2.94219 2.93191 2.09987 2.87633 2.08824 2.09181 2.92159 2.92355 2.09526 2.67953 2.65480 2.81960 2.67773 2.09236 2.08913 2.09099 2.09194 2.08863 2.08736 2.67767 2.06666 2.66026 2.70268 2.87953 2.09401 2.09454 2.04890 1.91584 2.04658 1.84131 1.89815 1.96276 1.86449 1.83975 1.83230 1.96472 1.93956 1.94725 1.91963 1.86166 1.93479 1.97112 1.83976 1.94508 1.89515 1.87229 1.94558 2.21922 2.11825 2.16989 2.23511 1.87813 1.91029 2.08851 2.28438 1.94353 1.93288 1.94543 1.87482 1.88252 1.88177 1.95510 1.92174 1.94390 1.87036 1.89131 1.87828 2.07437 2.09636 2.11245 2.10218 2.09122 2.08977 2.17147 2.01166 2.10005 2.12268 2.06514 2.09536 1.88171 1.94669 1.94557 1.89857 1.89721 1.89304 2.16256 1.87557 2.24506 0.01169 -3.13030 3.12419 -1.07571 1.04323 -0.00251 3.13641 -2.37049 1.79109 -0.29590 -0.17008 -2.29168 1.90452 1.79634 -0.32526 -2.41225 -1.15209 1.04488 3.08369 2.99192 -1.09429 0.94452 0.98172 -3.10450 -1.06569 -2.99318 0.15885 -0.74217 2.40985 1.28296 -1.84821 0.12803 -3.03083 2.26102 -0.89784 -1.95990 1.16442 1.11892 -3.07928 -0.98428 -1.09252 0.99247 3.08747 3.13211 -1.06610 1.02891 -1.13191 3.07178 0.98956 1.05952 -1.01998 -3.10220 3.13180 1.05230 -1.02992 -0.02881 3.11508 3.12890 -0.01039 -3.12080 0.01833 0.00197 3.14110 3.06833 -0.07591 -0.08420 3.05475 -3.13814 0.01058 0.00632 -3.12815 -3.13585 0.00615 0.00823 -3.13295 0.00008 -3.13710 3.13459 -0.00258 -0.00123 3.13609 3.13999 -0.00587 3.12092 -0.02350 1.00731 -2.13711 -1.05080 2.08796 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00010 -0.00002 -0.00012 -0.00002 0.00007 0.00000 -0.00002 0.00005 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 -0.00009 0.00008 0.00010 -0.00003 -0.00003 0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00000 -0.00004 0.00008 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00006 -0.00001 -0.00001 0.00002 -0.00004 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00002 0.00000 -0.00005 0.00005 0.00023 0.00017 -0.00025 -0.00030 -0.00029 0.00004 0.00028 -0.00041 -0.00045 -0.00048 -0.00036 -0.00040 -0.00042 -0.00045 -0.00049 -0.00052 0.00019 0.00015 0.00018 0.00019 0.00015 0.00018 0.00013 0.00009 0.00012 0.00040 0.00030 0.00039 0.00029 0.00053 0.00043 0.00032 0.00030 0.00034 0.00032 0.00037 0.00035 0.00003 0.00003 0.00001 0.00008 0.00008 0.00006 0.00011 0.00011 0.00009 0.00006 0.00005 0.00008 0.00002 0.00001 0.00004 -0.00002 -0.00003 0.00000 -0.00013 -0.00011 -0.00011 -0.00009 0.00004 -0.00003 0.00002 -0.00005 -0.00022 -0.00025 -0.00011 -0.00014 0.00005 0.00004 0.00009 0.00008 0.00003 0.00009 0.00010 0.00016 0.00004 0.00005 0.00005 0.00006 -0.00006 -0.00008 -0.00012 -0.00013 0.00076 0.00100 0.00080 0.00104 0.00078 0.00103 -0.00002 0.00000 0.00002 -0.00008 -0.00007 0.00002 0.00000 -0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00006 0.00000 0.00006 -0.00001 -0.00008 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00005 0.00001 0.00000 -0.00007 0.00000 -0.00003 0.00006 0.00003 0.00004 0.00009 -0.00002 -0.00001 -0.00007 -0.00004 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00005 -0.00006 -0.00001 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0.00175 -0.00006 -0.00010 0.00000 -0.00019 -0.00010 0.00009 0.00000 -0.00003 0.00008 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00004 0.00002 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00011 0.00002 0.00005 -0.00002 -0.00003 -0.00004 -0.00003 -0.00001 -0.00006 0.00006 0.00005 -0.00002 -0.00003 -0.00005 -0.00002 0.00002 0.00004 0.00005 0.00004 0.00005 0.00006 -0.00001 -0.00010 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00006 0.00002 -0.00002 -0.00001 -0.00016 0.00016 0.00000 0.00001 0.00002 -0.00003 0.00007 -0.00001 0.00003 -0.00011 0.00010 -0.00008 0.00002 -0.00009 0.00007 0.00013 0.00017 0.00004 -0.00005 -0.00014 0.00035 0.00052 -0.00015 -0.00012 -0.00014 -0.00009 -0.00006 -0.00008 -0.00014 -0.00012 -0.00013 0.00021 0.00027 0.00028 0.00020 0.00025 0.00027 0.00016 0.00021 0.00023 -0.00003 0.00008 -0.00003 0.00008 0.00005 0.00016 0.00008 0.00015 0.00001 0.00008 0.00010 0.00018 0.00035 0.00035 0.00035 0.00026 0.00026 0.00026 0.00038 0.00038 0.00038 0.00010 0.00010 0.00010 0.00018 0.00018 0.00018 0.00002 0.00003 0.00002 -0.00003 0.00004 -0.00010 -0.00003 -0.00007 -0.00003 0.00001 0.00005 0.00008 0.00000 -0.00004 -0.00012 0.00004 0.00003 0.00013 0.00012 0.00005 0.00000 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00003 -0.00006 -0.00003 -0.00001 0.00001 0.00247 0.00265 0.00250 0.00268 0.00260 0.00278 3.40412 3.40079 2.37674 2.63256 2.75164 2.65398 1.88036 2.34178 2.93765 2.94216 2.93193 2.09986 2.87632 2.08824 2.09180 2.92162 2.92357 2.09525 2.67949 2.65482 2.81963 2.67777 2.09235 2.08914 2.09100 2.09194 2.08863 2.08736 2.67763 2.06669 2.66025 2.70279 2.87955 2.09406 2.09452 2.04886 1.91580 2.04655 1.84130 1.89809 1.96282 1.86454 1.83973 1.83227 1.96467 1.93953 1.94727 1.91967 1.86172 1.93483 1.97118 1.83982 1.94507 1.89504 1.87225 1.94561 2.21921 2.11824 2.16989 2.23512 1.87812 1.91030 2.08854 2.28435 1.94353 1.93287 1.94543 1.87483 1.88253 1.88177 1.95510 1.92175 1.94390 1.87036 1.89131 1.87827 2.07439 2.09640 2.11239 2.10220 2.09120 2.08976 2.17131 2.01182 2.10005 2.12270 2.06516 2.09532 1.88178 1.94669 1.94560 1.89846 1.89730 1.89296 2.16258 1.87548 2.24512 0.01181 -3.13012 3.12423 -1.07576 1.04310 -0.00217 3.13693 -2.37064 1.79097 -0.29604 -0.17017 -2.29174 1.90444 1.79619 -0.32538 -2.41239 -1.15187 1.04515 3.08398 2.99212 -1.09404 0.94478 0.98187 -3.10429 -1.06546 -2.99321 0.15893 -0.74220 2.40993 1.28301 -1.84805 0.12811 -3.03068 2.26103 -0.89776 -1.95980 1.16460 1.11927 -3.07893 -0.98393 -1.09226 0.99273 3.08773 3.13249 -1.06571 1.02929 -1.13181 3.07188 0.98965 1.05970 -1.01979 -3.10202 3.13182 1.05232 -1.02990 -0.02884 3.11512 3.12880 -0.01042 -3.12087 0.01830 0.00198 3.14115 3.06841 -0.07591 -0.08424 3.05463 -3.13810 0.01061 0.00645 -3.12803 -3.13581 0.00615 0.00823 -3.13300 0.00007 -3.13713 3.13459 -0.00261 -0.00128 3.13606 3.13998 -0.00586 3.12339 -0.02086 1.00981 -2.13443 -1.04820 2.09074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.005759 0.000820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.424880e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 17 19 19 19 16 18 11 17 19 20 34 20 8 9 11 21 10 22 23 13 14 24 12 15 12 16 25 26 27 28 29 30 17 31 18 18 20 32 33 1.8014 1.7997 1.2577 1.3932 1.4562 1.4044 0.995 1.2392 1.5545 1.5569 1.5515 1.1112 1.5221 1.105 1.1069 1.546 1.5471 1.1088 1.4179 1.4049 1.4921 1.417 1.1072 1.1055 1.1065 1.107 1.1053 1.1046 1.417 1.0936 1.4077 1.4302 1.5238 1.1081 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 17 20 8 8 8 9 9 11 7 7 7 10 10 22 7 7 7 13 13 14 8 8 12 3 3 7 10 10 11 9 9 9 25 25 26 9 9 9 28 28 29 10 10 17 1 1 12 4 4 15 2 2 16 4 4 4 20 20 32 5 5 6 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 19 34 9 11 21 11 21 21 10 22 23 22 23 23 13 14 24 14 24 24 12 15 15 7 12 12 11 16 16 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 12 18 18 15 18 18 16 17 17 20 32 33 32 33 33 6 19 19 117.3933 109.7696 117.2604 105.4992 108.756 112.4579 106.8276 105.4098 104.983 112.5703 111.1283 111.5693 109.9868 106.6655 110.8553 112.9371 105.4107 111.4448 108.5839 107.2744 111.4735 127.1522 121.3669 124.3258 128.0622 107.609 109.4515 119.6628 130.8856 111.356 110.7458 111.465 107.4193 107.8605 107.8175 112.0193 110.1077 111.3773 107.1639 108.3641 107.6173 118.8528 120.1127 121.0344 120.4458 119.8181 119.7349 124.4163 115.2597 120.324 121.6209 118.3236 120.055 107.8141 111.5373 111.4732 108.78 108.7018 108.463 123.9055 107.462 128.6323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 19 19 17 17 17 34 34 9 9 9 11 11 11 21 21 21 8 8 8 11 11 11 21 21 21 8 8 9 9 21 21 7 7 22 22 23 23 7 7 7 14 14 14 24 24 24 7 7 7 13 13 13 24 24 24 8 8 15 15 8 8 12 12 3 3 7 7 10 10 11 11 10 10 31 31 1 1 12 12 4 4 15 15 4 4 32 32 33 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 17 17 19 19 19 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 15 18 20 32 33 6 19 10 22 23 10 22 23 10 22 23 13 14 24 13 14 24 13 14 24 3 12 3 12 3 12 12 15 12 15 12 15 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 16 11 16 17 31 17 31 10 16 10 16 1 18 1 18 4 18 4 18 2 17 2 17 2 16 2 16 5 6 5 6 5 0.6697 -179.3528 179.0027 -61.6337 59.7727 -0.1441 179.7033 -135.8193 102.6221 -16.9538 -9.7447 -131.3034 109.1208 102.9226 -18.636 -138.2119 -66.0097 59.8673 176.6826 171.4246 -62.6985 54.1169 56.2482 -177.8748 -61.0595 -171.4963 9.1012 -42.5233 138.0742 73.508 -105.8945 7.3358 -173.6535 129.5468 -51.4425 -112.2943 66.7164 64.1093 -176.4299 -56.395 -62.5966 56.8642 176.8991 179.4565 -61.0828 58.9521 -64.8536 175.9999 56.6973 60.7062 -58.4404 -177.7429 179.4387 60.2922 -59.0103 -1.6509 178.4809 179.2726 -0.5956 -178.8088 1.0502 0.113 179.9719 175.8023 -4.3492 -4.8244 175.0241 -179.8021 0.6061 0.3623 -179.2295 -179.671 0.3525 0.4713 -179.5051 0.0045 -179.7424 179.599 -0.148 -0.0703 179.6849 179.9082 -0.3366 178.8155 -1.3467 57.7148 -122.4473 -60.2064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.0533999999998 AuxInfo=1/0/N:13,14,8,15,19,9,10,7,17,20,12,18,16,11,2,1,5,6,3,4/E:(1,2)/CRV:4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:34ClClO1OOO1CCCC3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s7;s10s11;s9;s9;s10;s1s12;s4s15;s2s16s17;s4;s5s6s19;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s15;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.192429 0.000000 2.978246 5.674606 0.000000 5.138945 2.955258 6.446954 0.000000 8.090607 5.582261 9.420908 3.585693 0.000000 7.081560 4.102859 8.913808 2.723721 2.277625 0.000000 4.698953 6.414600 2.431469 6.022555 8.746305 8.665647 0.000000 5.100438 6.002612 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0.51587 0.23665 0.51869 0.23516 0.51732 0.26571 0.51463 0.26156 0.51619 0.26596 0.51778 0.27250 0.51426 0.26203 0.51619 0.23555 0.51688 0.22280 0.51426 0.23610 0.51028 0.24226 0.47443 0.12999 -0.7332 6.5383 -1.8237 6.8274 -123.6538 -132.1131 -131.0755 -0.9169 13.4265 -0.9953 5.2937 -3.1657 -2.1280 -0.9169 13.4265 -0.9953 -110.0052 102.2054 -13.5353 -26.7719 127.9593 -55.2853 7.1625 30.4516 6.6332 -12.9132 -6724.7771 -2411.6042 -448.1197 -440.3008 428.4860 -118.5750 15.4589 -32.5086 3.3657 -1720.2728 -1377.3122 -483.9821 -20.3814 -15.0776 -27.8623 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 0 303.0533999999998 AuxInfo=1/0/N:13,14,8,15,19,9,10,7,17,20,12,18,16,11,2,1,5,6,3,4/E:(1,2)/CRV:4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:34ClClO1OOO1CCCC3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s7;s10s11;s9;s9;s10;s1s12;s4s15;s2s16s17;s4;s5s6s19;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s15;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.247201 0.000000 3.172685 5.908584 0.000000 5.161098 2.896765 6.645025 0.000000 8.783730 6.272908 9.935862 3.625691 0.000000 7.562306 4.586541 9.393385 2.774785 2.334441 0.000000 4.841264 6.563933 2.487915 6.165922 8.847032 8.892180 0.000000 5.214312 6.127832 3.682658 5.100550 7.437479 7.717705 1.554493 0.000000 5.824229 7.800306 3.016623 7.448837 10.014516 10.158705 1.556939 2.656619 0.000000 4.116701 4.615944 3.593721 3.737798 6.525663 6.456656 2.440615 1.522086 3.752036 0.000000 3.333654 5.451900 1.257719 5.692872 8.827011 8.465955 1.551498 2.472362 2.583937 2.376115 0.000000 2.799974 4.118397 2.474277 4.216557 7.463757 6.986157 2.456430 2.430524 3.726322 1.417946 1.492071 0.000000 7.258550 9.021747 4.458533 8.294821 10.451083 10.903288 2.555030 3.212807 1.546038 4.629695 3.940813 4.944836 0.000000 5.905774 7.739979 3.496277 7.419449 9.955074 10.062673 2.587461 3.195376 1.547078 4.030305 3.128626 3.995135 2.555900 0.000000 4.652071 4.108262 4.875520 2.486022 5.129217 5.114110 3.812772 2.621676 5.079285 1.404860 3.714163 2.461291 5.823221 5.210253 0.000000 1.801411 2.806630 3.196950 3.687031 7.235525 6.329616 3.851856 3.764622 5.060846 2.450947 2.646113 1.416993 6.344046 5.168904 2.850664 0.000000 4.118695 2.779685 5.270858 1.393193 4.787444 4.167603 4.822783 3.881988 6.120472 2.429531 4.299901 2.826859 7.045288 6.153824 1.416963 2.458440 0.000000 2.783670 1.799672 4.580845 2.384738 6.001661 4.938246 4.838282 4.328320 6.111740 2.816998 3.883787 2.443028 7.266361 6.134499 2.469737 1.407749 1.430197 0.000000 6.497019 4.342067 7.589749 1.456157 2.361882 2.493080 6.666894 5.364024 7.895437 4.270192 6.508348 5.115669 8.510455 7.876488 2.866751 4.891549 2.434785 3.719710 0.000000 7.541210 4.894030 8.974433 2.408305 1.404380 1.239235 8.176661 6.887735 9.409630 5.764682 7.943526 6.509474 10.029435 9.343377 4.368465 6.093044 3.714003 4.783224 1.523781 0.000000 5.247785 7.022765 2.850929 6.639489 9.247745 9.321345 1.111203 2.182210 2.158823 3.045547 2.134980 3.047306 2.722357 3.513977 4.333286 4.358100 5.327359 5.337997 7.110410 8.603009 0.000000 5.999693 6.682298 4.500460 5.349883 7.302841 7.812710 2.226255 1.105049 3.289307 2.185076 3.319331 3.242497 3.400657 4.062802 2.930169 4.498224 4.269058 4.906756 5.398707 6.896984 2.360113 0.000000 5.829113 6.611406 4.276456 5.401313 7.472345 7.915682 2.209585 1.106939 2.712688 2.166527 3.149692 3.117499 3.115215 2.788669 2.995237 4.375082 4.283422 4.841966 5.524745 7.026836 3.022099 1.774274 0.000000 5.767418 8.129146 2.671802 8.122111 10.889834 10.876450 2.137961 3.545865 1.108762 4.454310 2.715908 4.110036 2.170757 2.154423 5.841249 5.331868 6.751272 6.535352 8.699221 10.201905 2.428292 4.156467 3.761616 0.000000 7.587222 8.973803 5.075988 7.907549 9.752299 10.399295 2.852653 2.931021 2.205210 4.427157 4.327877 5.043838 1.107231 2.845102 5.439122 6.446982 6.756385 7.186375 7.951818 9.449636 3.138208 2.967070 2.589706 3.104391 0.000000 8.014746 9.919069 5.094254 9.262540 11.392233 11.866847 3.521054 4.234088 2.196193 5.616179 4.761971 5.852953 1.105519 2.789466 6.809469 7.220922 8.012098 8.189380 9.478001 10.990764 3.725413 4.474285 3.985760 2.524126 1.783539 0.000000 7.510288 9.317522 4.673359 8.604521 10.740207 11.202132 2.791948 3.542335 2.206035 4.944607 4.197368 5.237719 1.106504 3.525384 6.136960 6.631720 7.356357 7.568115 8.812858 10.327508 2.494826 3.469056 3.726090 2.521581 1.789364 1.787492 0.000000 6.264461 7.647017 4.233773 6.966816 9.218120 9.498242 2.908214 2.940244 2.214297 3.795618 3.592734 4.098931 2.840126 1.107009 4.774525 5.263980 5.803763 6.010524 7.263493 8.709254 3.899175 3.765747 2.189457 3.097983 2.682170 3.158032 3.870156 0.000000 6.793830 8.759692 4.253533 8.488867 10.949695 11.103452 3.538701 4.225391 2.188772 5.132804 4.099693 5.066270 2.792143 1.105253 6.296387 6.201688 7.239750 7.196487 8.919781 10.375302 4.331814 5.004387 3.746872 2.489955 3.187067 2.569424 3.798952 1.780223 0.000000 5.079231 7.057805 2.949452 7.088067 9.883826 9.745673 2.833712 3.501888 2.204394 3.928554 2.779370 3.575870 3.523022 1.104583 5.090155 4.547295 5.811164 5.578904 7.721042 9.142650 3.825916 4.516297 3.238542 2.500227 3.865095 3.802067 4.381176 1.793338 1.783448 0.000000 5.745647 4.970908 5.762797 2.776357 4.552732 5.024976 4.318991 2.885234 5.482958 2.170547 4.544502 3.449096 5.970836 5.612098 1.093627 3.944236 2.191263 3.467179 2.562331 4.070720 4.788376 2.893797 3.050706 6.362916 5.400787 6.949685 6.278148 5.010317 6.652422 5.666959 0.000000 6.798247 4.906264 7.608660 2.129083 2.587051 3.189405 6.517728 5.127982 7.589102 4.200895 6.489873 5.178679 8.142521 7.414061 2.854538 5.133121 2.766003 4.098801 1.108104 2.153366 7.080790 5.223292 5.068145 8.471438 7.500418 9.045450 8.554124 6.687343 8.405062 7.315320 2.349252 0.000000 6.774597 4.897352 7.588675 2.128509 2.606138 3.175209 6.447544 5.113046 7.741697 4.176711 6.454894 5.150514 8.217259 7.920348 2.836936 5.110649 2.752066 4.082997 1.108383 2.152559 6.741020 4.932406 5.387791 8.552094 7.638965 9.229794 8.399486 7.332460 8.974299 7.879902 2.342526 1.798425 0.000000 9.517145 6.816664 10.835713 4.371293 0.995043 2.433965 9.819264 8.423148 10.995484 7.476425 9.751517 8.361607 11.445545 10.914306 6.074241 8.042553 5.624229 6.753587 3.247134 1.976795 10.214385 8.290693 8.459062 11.861512 10.744730 12.384670 11.732562 10.174454 11.906012 10.814400 5.537967 3.511592 3.523265 0.000000 0.4102707 0.1505439 0.1136780 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 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= 10114 LenP2D= 31586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.51D-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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1761.19109211986 -1760.68058773366 0.510504386202 -1761.25733930364 -0.576751569985 -1761.56208599342 -0.304746689779 -1761.61584634605 -0.053760352628 -1761.63621736886 -0.020371022807 -1761.63882538829 -0.002608019431 -1761.63929750402 -0.000472115731 -1761.63937426199 -0.000076757969 -1761.63938300016 -0.000008738175 -1761.63938431128 -0.000001311117 -1761.63945055077 -0.000066239490 -1761.63945248564 -0.000001934870 -1761.63945148105 0.000001004589 -1761.63945271712 -0.000001236075 -1761.63945273379 -0.000000016667 -1761.63945273493 -0.000000001136 -1761.63945273494 -0.000000000016 -1761.63945273495 -0.000000000007 -1761.63945273493 0.000000000015 -1761.63945273 20 1.756697156322e+03 -7.802634298758e+03 2.459366693718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.88475570e-01 2.57238455e+00 -7.17500704e-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 8 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 1 1 0.006427188 -0.032449512 -0.003345336 -0.022906208 -0.022293877 0.003627361 0.040317863 -0.050156545 -0.009884830 -0.020011606 -0.020682832 0.019663439 -0.001342683 0.023517224 -0.022208215 -0.017455047 -0.023604098 0.019830330 -0.007160991 0.010796018 0.004355333 -0.002497820 -0.000396277 -0.015271804 0.007272501 0.005212676 0.006069832 -0.011952395 0.011272560 0.004114233 -0.013428454 0.025081504 -0.001051943 0.011738990 0.002793404 -0.002902551 0.006555900 0.000077717 -0.002322374 0.008673153 -0.005079586 0.007725953 0.004723341 0.007472155 -0.000862109 -0.011199210 0.012823761 0.004908249 0.012595921 0.014889815 -0.004957564 -0.000923539 0.002805022 0.002692085 0.001230921 0.010255695 -0.006476307 0.014421525 -0.003395411 0.006827514 0.004229074 0.000718093 -0.005601114 -0.001911201 0.007576864 -0.002020093 0.004624327 0.003708908 0.004768050 0.002593317 -0.005755103 -0.003146389 -0.005187178 0.004603001 0.002243095 0.005446733 0.001391654 0.003566557 0.001706813 0.002648081 -0.006949859 -0.005773606 0.005520737 0.001226089 0.005064450 0.000612964 0.003891609 -0.003059853 -0.006201194 0.000461859 -0.004818653 0.005228132 0.001688299 -0.000264048 0.010163885 -0.004461577 0.002927758 0.003452731 -0.007223013 -0.010657281 -0.002608164 0.001025191 0.050156545 0.011729446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1761.66931232469 -1761.66934460338 -0.000032278691 -1761.66934430864 0.000000294743 -1761.66960734164 -0.000263033004 -1761.66959869836 0.000008643282 -1761.66961052413 -0.000011825767 -1761.66961053963 -0.000000015500 -1761.66961056792 -0.000000028288 -1761.66961056903 -0.000000001113 -1761.66961056917 -0.000000000136 -1761.66961056919 -0.000000000023 -1761.66961056915 0.000000000041 -1761.66961057 12 1.755136972787e+03 -7.695680453806e+03 2.406802705445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. 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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0.90933 0.80030 0.71995 0.13666 0.06738 0.17488 0.50981 0.23760 0.51122 0.24769 0.50896 0.24986 0.51363 0.24913 0.51212 0.27374 0.51052 0.26851 0.51146 0.27431 0.51201 0.29233 0.51057 0.27060 0.51102 0.24463 0.51453 0.21942 0.50563 0.23917 0.50552 0.23944 0.46992 0.13483 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 O 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 H H 0.050002 0.051469 -0.168669 -0.217200 -0.424218 -0.176713 -0.168378 -0.613371 -0.057741 0.391557 -0.009059 0.270262 -0.728590 -0.713185 -0.578072 -0.291977 0.517061 -0.410092 -0.337524 0.162598 0.252582 0.241097 0.241179 0.237243 0.214140 0.220972 0.214236 0.195659 0.218834 0.244352 0.266048 0.255206 0.255044 0.395248 0.00000 -5.22240691e-01 3.13001478e+00 -1.91056899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3274 7.9557 -0.4856 8.0803 -128.8011 -135.5059 -128.4778 -5.7772 0.9494 -1.2482 2.1272 -4.5777 2.4505 -5.7772 0.9494 -1.2482 -93.2418 144.0689 7.6791 -36.3217 188.8547 1.8698 -2.2476 46.6575 5.3819 -0.8121 -7410.7175 -3001.6344 -364.4754 -623.5885 -78.5798 -72.4755 -16.9516 -153.2548 -19.4068 -1806.4894 -1377.8886 -555.6842 -18.0221 -43.4689 -36.7352 0 -1761.6696106 6.02E-9 1.361E-5 1.5815185,-3.4033854,1.8218669,-4.2951744,0.7058885,-0.9279862 C01 [X(C14H14Cl2O4)] -0.5222407 3.1300148 -0.1910569 @ -0.000006977 -0.000000925 -0.000009919 -0.000004327 -0.000003298 -0.000010031 0.000015782 -0.000016888 -0.000020316 0.000021854 0.000035044 -0.000019694 0.000001238 0.000031602 -0.000015922 0.000001959 0.000013998 0.000005061 -0.000016027 -0.000006955 -0.000040505 -0.000011168 0.000005690 0.000026016 -0.000012928 -0.000007051 0.000011714 0.000007413 -0.000007053 -0.000004083 -0.000017525 0.000007173 0.000022795 -0.000008252 0.000030423 -0.000014727 0.000013722 0.000005065 0.000002971 0.000013251 -0.000008580 0.000009829 0.000007079 -0.000001102 0.000007385 -0.000010126 -0.000018581 -0.000003777 -0.000040370 0.000021977 0.000005944 0.000021679 -0.000019958 -0.000008747 0.000006992 -0.000034311 -0.000010929 -0.000004069 -0.000024468 0.000018314 0.000014368 0.000004500 0.000008449 0.000003814 -0.000006646 -0.000004609 0.000003237 0.000003267 -0.000003382 0.000002799 -0.000003586 -0.000002674 0.000001982 -0.000004839 0.000006535 0.000003286 -0.000007666 0.000006106 -0.000001658 -0.000002048 0.000002647 -0.000000961 -0.000008023 0.000001900 -0.000000370 -0.000008526 -0.000000083 -0.000001863 -0.000008643 -0.000002715 -0.000016670 0.000005461 0.000000194 0.000005226 0.000011199 0.000013906 0.000007369 0.000019440 0.000012650 0.000000241 0.000004310 0.000009697 303.0533999999998 AuxInfo=1/0/N:13,14,8,15,19,9,10,7,17,20,12,18,16,11,2,1,5,6,3,4/E:(1,2)/CRV:4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:34ClClO1OOO1CCCC3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s7;s10s11;s9;s9;s10;s1s12;s4s15;s2s16s17;s4;s5s6s19;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s15;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000040499 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.0533999999998 0 1 AuxInfo=1/0/N:13,14,8,15,19,9,10,7,17,20,12,18,16,11,2,1,5,6,3,4/E:(1,2)/CRV:4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:34ClClO1OOO1CCCC3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s7;s10s11;s9;s9;s10;s1s12;s4s15;s2s16s17;s4;s5s6s19;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s15;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29811.inp" -scrdir="/scratch/" chk=000040499-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 000040499 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 16 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 1 1 34.9688527 34.9688527 15.9949146 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 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 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 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| 0.000054 0.000019 0.083108 0.016670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.272392e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1772.0711909899 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 0 303.0533999999998 AuxInfo=1/0/N:13,14,8,15,19,9,10,7,17,20,12,18,16,11,2,1,5,6,3,4/E:(1,2)/CRV:4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:34ClClO1OOO1CCCC3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s7;s10s11;s9;s9;s10;s1s12;s4s15;s2s16s17;s4;s5s6s19;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s15;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.247202 0.000000 3.172684 5.908584 0.000000 5.161098 2.896764 6.645025 0.000000 8.783730 6.272908 9.935862 3.625691 0.000000 7.562306 4.586541 9.393385 2.774785 2.334441 0.000000 4.841264 6.563934 2.487915 6.165922 8.847033 8.892181 0.000000 5.214312 6.127832 3.682658 5.100550 7.437480 7.717705 1.554493 0.000000 5.824229 7.800307 3.016624 7.448837 10.014516 10.158705 1.556939 2.656619 0.000000 4.116701 4.615943 3.593722 3.737798 6.525664 6.456656 2.440616 1.522086 3.752036 0.000000 3.333654 5.451900 1.257719 5.692872 8.827011 8.465955 1.551498 2.472362 2.583938 2.376115 0.000000 2.799974 4.118397 2.474277 4.216558 7.463758 6.986157 2.456430 2.430524 3.726322 1.417946 1.492070 0.000000 7.258550 9.021748 4.458533 8.294822 10.451083 10.903289 2.555031 3.212807 1.546038 4.629696 3.940814 4.944837 0.000000 5.905774 7.739978 3.496277 7.419449 9.955074 10.062673 2.587461 3.195376 1.547079 4.030305 3.128626 3.995135 2.555901 0.000000 4.652070 4.108261 4.875519 2.486022 5.129218 5.114110 3.812773 2.621676 5.079286 1.404860 3.714162 2.461291 5.823222 5.210253 0.000000 1.801411 2.806630 3.196950 3.687031 7.235525 6.329616 3.851856 3.764621 5.060846 2.450946 2.646113 1.416993 6.344047 5.168903 2.850664 0.000000 4.118694 2.779685 5.270857 1.393194 4.787445 4.167603 4.822783 3.881987 6.120472 2.429530 4.299900 2.826858 7.045287 6.153823 1.416963 2.458439 0.000000 2.783669 1.799673 4.580844 2.384738 6.001661 4.938247 4.838282 4.328319 6.111740 2.816997 3.883786 2.443028 7.266361 6.134499 2.469736 1.407749 1.430196 0.000000 6.497019 4.342066 7.589749 1.456157 2.361882 2.493080 6.666894 5.364024 7.895437 4.270192 6.508347 5.115669 8.510455 7.876488 2.866751 4.891548 2.434786 3.719710 0.000000 7.541209 4.894029 8.974432 2.408305 1.404380 1.239235 8.176661 6.887734 9.409630 5.764681 7.943525 6.509474 10.029435 9.343376 4.368465 6.093044 3.714003 4.783224 1.523781 0.000000 5.247785 7.022765 2.850930 6.639489 9.247745 9.321345 1.111203 2.182210 2.158824 3.045547 2.134980 3.047305 2.722358 3.513978 4.333286 4.358100 5.327358 5.337996 7.110410 8.603008 0.000000 5.999692 6.682298 4.500460 5.349883 7.302841 7.812710 2.226256 1.105050 3.289307 2.185077 3.319331 3.242497 3.400658 4.062803 2.930169 4.498224 4.269057 4.906755 5.398707 6.896984 2.360113 0.000000 5.829113 6.611406 4.276456 5.401314 7.472345 7.915682 2.209584 1.106939 2.712688 2.166527 3.149691 3.117499 3.115215 2.788669 2.995238 4.375082 4.283421 4.841966 5.524745 7.026836 3.022099 1.774274 0.000000 5.767418 8.129147 2.671803 8.122111 10.889834 10.876450 2.137960 3.545864 1.108761 4.454310 2.715908 4.110036 2.170757 2.154423 5.841248 5.331868 6.751272 6.535352 8.699221 10.201905 2.428292 4.156467 3.761616 0.000000 7.587222 8.973803 5.075989 7.907549 9.752299 10.399295 2.852653 2.931021 2.205210 4.427158 4.327877 5.043838 1.107231 2.845103 5.439122 6.446982 6.756385 7.186375 7.951818 9.449635 3.138209 2.967070 2.589706 3.104391 0.000000 8.014746 9.919069 5.094255 9.262541 11.392234 11.866847 3.521054 4.234088 2.196193 5.616179 4.761971 5.852954 1.105519 2.789468 6.809469 7.220922 8.012098 8.189380 9.478001 10.990763 3.725414 4.474286 3.985760 2.524126 1.783539 0.000000 7.510288 9.317522 4.673359 8.604521 10.740207 11.202132 2.791947 3.542334 2.206034 4.944608 4.197369 5.237719 1.106504 3.525385 6.136960 6.631720 7.356357 7.568114 8.812858 10.327508 2.494826 3.469056 3.726089 2.521581 1.789364 1.787492 0.000000 6.264461 7.647018 4.233773 6.966816 9.218120 9.498243 2.908214 2.940244 2.214297 3.795618 3.592734 4.098931 2.840126 1.107009 4.774526 5.263980 5.803763 6.010524 7.263493 8.709254 3.899175 3.765747 2.189458 3.097983 2.682170 3.158032 3.870156 0.000000 6.793830 8.759692 4.253534 8.488867 10.949695 11.103452 3.538701 4.225391 2.188772 5.132805 4.099693 5.066270 2.792144 1.105254 6.296387 6.201688 7.239749 7.196487 8.919781 10.375302 4.331815 5.004388 3.746872 2.489956 3.187067 2.569425 3.798952 1.780223 0.000000 5.079231 7.057805 2.949453 7.088067 9.883826 9.745673 2.833711 3.501887 2.204394 3.928554 2.779370 3.575870 3.523022 1.104583 5.090155 4.547295 5.811163 5.578904 7.721041 9.142649 3.825916 4.516298 3.238542 2.500227 3.865095 3.802067 4.381176 1.793338 1.783448 0.000000 5.745647 4.970907 5.762797 2.776357 4.552732 5.024976 4.318991 2.885235 5.482958 2.170547 4.544502 3.449096 5.970837 5.612098 1.093627 3.944236 2.191263 3.467178 2.562331 4.070720 4.788375 2.893797 3.050706 6.362915 5.400788 6.949685 6.278148 5.010317 6.652422 5.666959 0.000000 6.798247 4.906263 7.608660 2.129082 2.587052 3.189405 6.517728 5.127982 7.589102 4.200894 6.489872 5.178679 8.142521 7.414061 2.854538 5.133120 2.766004 4.098801 1.108104 2.153366 7.080789 5.223291 5.068145 8.471438 7.500418 9.045450 8.554124 6.687343 8.405062 7.315319 2.349251 0.000000 6.774597 4.897352 7.588675 2.128508 2.606139 3.175209 6.447543 5.113046 7.741696 4.176710 6.454894 5.150514 8.217259 7.920348 2.836935 5.110649 2.752066 4.082996 1.108383 2.152559 6.741019 4.932405 5.387791 8.552093 7.638965 9.229793 8.399485 7.332460 8.974299 7.879901 2.342525 1.798424 0.000000 9.517145 6.816663 10.835712 4.371292 0.995042 2.433964 9.819264 8.423148 10.995484 7.476425 9.751517 8.361607 11.445545 10.914306 6.074241 8.042552 5.624229 6.753587 3.247134 1.976794 10.214385 8.290693 8.459061 11.861511 10.744730 12.384670 11.732561 10.174454 11.906011 10.814400 5.537966 3.511592 3.523265 0.000000 C14H14Cl2O4 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 0 303.0533999999998 AuxInfo=1/0/N:13,14,8,15,19,9,10,7,17,20,12,18,16,11,2,1,5,6,3,4/E:(1,2)/CRV:4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:34ClClO1OOO1CCCC3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s7;s10s11;s9;s9;s10;s1s12;s4s15;s2s16s17;s4;s5s6s19;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s15;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4102707 0.1505439 0.1136780 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= 10114 LenP2D= 31586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.51D-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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1761.25156092404 -1760.61736820078 0.634192723255 -1761.20898988545 -0.591621684672 -1761.47459537998 -0.265605494521 -1761.63647237540 -0.161876995423 -1761.65822991501 -0.021757539611 -1761.66738179129 -0.009151876275 -1761.66919460735 -0.001812816066 -1761.66936913153 -0.000174524176 -1761.66938825870 -0.000019127177 -1761.66939028057 -0.000002021866 -1761.66961872452 -0.000228443951 -1761.66961876790 -0.000000043382 -1761.66961877142 -0.000000003522 -1761.66961918149 -0.000000410061 -1761.66961921345 -0.000000031965 -1761.66961921700 -0.000000003549 -1761.66961921717 -0.000000000173 -1761.66961921714 0.000000000035 -1761.66961921720 -0.000000000063 -1761.66961922 20 1.755136901364e+03 -7.695680265534e+03 2.406802553962e+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=454084200. 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= 5.40D+02 1.43D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.59D+02 3.76D+00. 102 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.05D+00 1.23D-01. 102 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.61D-03 3.85D-03. 77 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 5.16D-07 5.40D-05. 19 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 5.69D-11 6.00D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 9.22D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 506 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.698 4.016 208.101 6.232 6.320 101.056 457.852 -15.632 424.119 19.674 16.811 161.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2688S Sun May 7 03:58:12 2017 -100.71407 -100.71281 -18.83673 -18.83412 -18.79592 -18.75678 -10.06805 -10.01166 -10.00525 -9.99417 -9.99206 -9.98837 -9.95081 -9.93961 -9.93733 -9.92377 -9.92005 -9.91216 -9.89000 -9.88565 -9.19279 -9.19163 -7.01932 -7.01797 -7.00479 -7.00397 -7.00367 -7.00234 -1.04550 -1.01656 -0.96671 -0.95270 -0.84616 -0.80162 -0.78551 -0.75884 -0.73478 -0.71143 -0.69630 -0.65745 -0.62764 -0.61957 -0.60682 -0.56525 -0.55557 -0.52644 -0.50923 -0.49107 -0.48242 -0.47815 -0.45672 -0.44232 -0.43490 -0.43014 -0.41567 -0.40862 -0.40585 -0.39851 -0.38723 -0.38290 -0.37459 -0.36903 -0.36379 -0.35405 -0.35045 -0.34134 -0.34055 -0.33111 -0.32406 -0.31955 -0.30320 -0.30079 -0.29824 -0.28900 -0.28422 -0.28395 -0.27937 -0.26166 -0.25976 -0.23525 -0.22345 -0.20265 -0.09998 -0.07759 -0.06605 -0.05118 -0.01515 0.00473 0.01168 0.03891 0.06065 0.07081 0.07472 0.08134 0.08981 0.09538 0.11331 0.11555 0.12255 0.13236 0.13857 0.14504 0.15110 0.15727 0.16095 0.16272 0.17051 0.17369 0.18257 0.19712 0.19963 0.21103 0.21637 0.22036 0.22802 0.23096 0.23353 0.24213 0.25576 0.26136 0.26284 0.26965 0.27272 0.28853 0.29553 0.29730 0.30434 0.31320 0.32465 0.32896 0.33276 0.33895 0.34680 0.35175 0.35608 0.35958 0.37053 0.37253 0.38260 0.39400 0.40545 0.40874 0.42722 0.43176 0.43640 0.44606 0.45652 0.46741 0.47142 0.48227 0.49011 0.50347 0.51797 0.53112 0.53241 0.54096 0.54244 0.56604 0.58141 0.58749 0.60359 0.60912 0.61660 0.63544 0.64929 0.66696 0.67011 0.68901 0.70063 0.71687 0.72530 0.74321 0.75121 0.75872 0.77983 0.78880 0.80072 0.81964 0.83647 0.84652 0.85540 0.88045 0.89806 0.90118 0.92393 0.93490 0.95124 0.97084 1.00080 1.00382 1.01411 1.02406 1.02961 1.04892 1.05551 1.06465 1.09030 1.11508 1.12035 1.12809 1.15053 1.15311 1.16750 1.17567 1.18604 1.22330 1.23989 1.28262 1.31561 1.36872 1.39576 1.51385 1.55137 1.63547 1.71812 1.77940 5.85664 5.86326 5.89035 5.89439 5.91763 5.96836 8.79224 8.93407 22.25908 22.36516 22.49388 22.52262 22.53972 22.56008 22.59315 22.61720 22.63815 22.66415 22.67536 22.69327 22.71532 22.78999 41.42138 41.48809 41.52789 41.56153 217.69506 217.85118 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 O 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 H H 0.049983 0.051489 -0.168659 -0.217203 -0.424218 -0.176719 -0.168415 -0.613445 -0.057762 0.391599 -0.009040 0.270213 -0.728595 -0.713143 -0.578170 -0.291916 0.517138 -0.410118 -0.337519 0.162615 0.252610 0.241115 0.241200 0.237251 0.214144 0.220973 0.214233 0.195655 0.218826 0.244344 0.266046 0.255198 0.255043 0.395247 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 O C C C C C C C C C C C C C C 0.049983 0.051489 -0.168659 -0.217203 -0.028971 -0.176719 0.084195 -0.131129 0.179488 0.391599 -0.009040 0.270213 -0.079246 -0.054319 -0.312124 -0.291916 0.517138 -0.410118 0.172723 0.162615 0.00000 4.81966794e-01 -3.13671594e+00 -1.86882667e-01 2.65697562e+02 4.01568078e+00 2.08100633e+02 6.23189285e+00 6.31998892e+00 1.01055611e+02 -8.3182 -1.0951 0.0001 0.0012 0.0017 4.5793 20.8897 28.9782 31.2963 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 20.8586 28.8215 31.2592 59.8813 61.0033 74.4134 88.6300 123.6252 128.9881 166.7804 183.0925 193.8767 200.1088 207.0528 233.9932 235.0793 245.0107 261.6281 297.1133 322.2231 331.4097 376.4863 396.0324 420.4281 471.1686 501.0351 512.6901 539.8206 549.3284 571.5780 596.0458 604.1061 628.6390 632.0926 674.2590 700.0699 743.5663 802.1752 810.9630 849.1247 852.2692 879.5780 910.6649 916.9306 955.3197 958.9562 974.4579 1004.2033 1010.2182 1033.1839 1047.7776 1069.1805 1095.8029 1138.4864 1149.3176 1167.6799 1192.2995 1199.5543 1205.6585 1223.8948 1252.6873 1263.6565 1284.7095 1288.4212 1316.1388 1348.1300 1365.7935 1380.9532 1384.0258 1398.2537 1400.4444 1431.3297 1450.2486 1456.1954 1466.3940 1477.5702 1485.4132 1487.5947 1561.5615 1590.9017 1632.7866 1710.5837 2964.6764 2967.9986 2973.5063 2976.2365 2991.5448 2994.8984 3034.6066 3046.1176 3058.1556 3066.2615 3070.6399 3081.3356 3157.9568 3528.9450 11.4582 4.4982 7.1250 5.7727 4.3624 5.7578 4.5508 4.9323 3.0591 5.6641 3.7217 8.0088 19.1616 1.3586 3.7467 2.0971 1.8125 3.2007 3.2211 12.9833 6.1434 3.4196 4.7730 5.0711 5.7271 3.8865 1.8321 3.5963 4.1933 5.3269 4.5050 7.1005 1.5140 4.3592 7.0352 6.8206 4.2233 3.5009 5.2013 1.7862 4.9122 4.0328 2.2139 1.2012 1.7946 3.4626 2.0329 1.8758 2.0879 3.2664 2.9719 4.0046 2.0901 5.6181 1.8487 1.3746 1.6603 1.6854 1.0777 1.3936 1.6974 1.5799 1.9626 4.0288 1.5109 1.3903 2.4326 1.2154 5.5707 2.6034 1.4606 2.4420 1.0902 1.3261 1.0480 1.0593 1.0530 1.0494 8.4337 8.2137 12.0282 9.5074 1.0806 1.0360 1.0554 1.0380 1.0822 1.0623 1.1045 1.1003 1.0989 1.0983 1.0986 1.0996 1.0912 1.0644 0.0029 0.0022 0.0041 0.0122 0.0096 0.0188 0.0211 0.0444 0.0300 0.0928 0.0735 0.1774 0.4521 0.0343 0.1209 0.0683 0.0641 0.1291 0.1675 0.7942 0.3976 0.2856 0.4411 0.5281 0.7491 0.5748 0.2837 0.6175 0.7455 1.0254 0.9430 1.5267 0.3525 1.0262 1.8844 1.9695 1.3757 1.3273 2.0154 0.7588 2.1022 1.8382 1.0817 0.5950 0.9650 1.8761 1.1373 1.1145 1.2554 2.0543 1.9223 2.6972 1.4787 4.2904 1.4388 1.1043 1.3906 1.4289 0.9230 1.2299 1.5693 1.4865 1.9085 3.9404 1.5420 1.4887 2.6735 1.3656 6.2871 2.9989 1.6877 2.9476 1.3510 1.6568 1.3277 1.3625 1.3690 1.3682 12.1167 12.2482 18.8934 16.3908 5.5958 5.3768 5.4980 5.4175 5.7065 5.6141 5.9927 6.0152 6.0552 6.0842 6.1030 6.1513 6.4117 7.8099 0.8329 0.1494 0.1860 0.7414 0.4639 1.3404 0.7777 0.4114 10.8124 0.1841 2.1157 0.1520 0.1628 0.3540 0.5905 0.0995 0.4323 1.1870 3.0641 0.1419 0.5326 3.2066 3.0426 13.5869 13.0547 7.0054 42.1937 2.7887 1.1888 29.5252 3.2729 14.6009 133.5839 19.7742 2.6522 40.3384 5.5001 0.9420 0.4107 26.5218 31.0476 2.0894 6.8886 4.2303 30.9942 49.8869 8.6741 0.2439 29.3329 462.1859 5.9872 1.6838 12.0180 146.6052 9.9875 25.7455 13.5918 16.5648 0.9758 0.8982 163.1927 22.7886 26.6055 183.5011 17.0970 3.3472 0.7295 24.0781 49.8201 83.0238 21.7955 60.3320 15.0066 11.2629 0.9287 6.8822 18.3232 21.6215 53.1458 409.5245 103.7017 197.3533 13.9377 35.4185 36.4045 15.9185 11.0169 15.3752 11.9569 13.8943 18.9767 45.0366 66.5295 36.9914 10.0090 45.1856 17 17 8 8 8 8 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 1 1 -0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.04 0.01 0.02 -0.44 -0.04 -0.04 0.66 -0.01 0.00 0.01 0.00 0.00 -0.05 0.03 0.00 0.08 0.00 0.00 -0.05 -0.01 0.00 -0.02 -0.01 0.00 -0.04 0.00 0.00 0.12 0.11 0.02 0.07 0.00 0.00 -0.06 -0.01 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.00 -0.04 0.00 0.00 -0.06 -0.01 -0.01 0.11 -0.07 -0.01 0.02 -0.02 0.02 -0.07 0.03 -0.03 -0.06 0.02 0.00 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