Gaussian 09 GINC-KIMIK2028 CBGUSER 000291934 EM64L-G09RevD.01 10-Apr-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 234.18799999999987 0 1 AuxInfo=1/0/N:5,8,16,19,12,13,17,18,9,10,14,15,4,3,6,11,7,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:38O1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s2;s6;s6;s7;s9;s10;s11;s11;s12s13;s14;s15;s17s18;s3;s4;s4;s5;s5;s5;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27513.inp" -scrdir="/scratch/" chk=000291934.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 000291934 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 16 14 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 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 7 3 7 8 4 5 20 6 21 22 23 24 25 9 10 11 26 27 28 12 29 13 30 14 15 16 31 16 32 17 33 18 34 35 19 36 19 37 38 1.2221 1.4912 1.3984 1.4831 1.5511 1.5307 1.1263 1.5027 1.1074 1.1103 1.0966 1.095 1.0986 1.4028 1.4045 1.5018 1.1019 1.1096 1.1 1.3979 1.0878 1.3965 1.0896 1.4001 1.4002 1.398 1.0889 1.3991 1.0889 1.3981 1.09 1.398 1.0897 1.0876 1.399 1.0891 1.399 1.089 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 3 3 7 2 2 2 4 4 5 3 3 3 6 6 21 3 3 3 23 23 24 4 4 9 1 1 2 2 2 2 26 26 27 6 6 12 6 6 13 7 7 14 9 9 16 10 10 16 11 11 17 11 11 18 12 12 13 14 14 19 15 15 19 17 17 18 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 7 8 8 4 5 20 5 20 20 6 21 22 21 22 22 23 24 25 24 25 25 9 10 10 2 11 11 26 27 28 27 28 28 12 29 29 13 30 30 14 15 15 16 31 31 16 32 32 17 33 33 18 34 34 13 35 35 19 36 36 19 37 37 18 38 38 123.6338 118.2031 117.9682 109.7149 111.2978 107.7902 111.4536 108.4621 107.9949 111.0089 110.202 109.7262 111.1466 109.8222 104.7523 111.4692 112.8265 110.1826 107.4818 107.6219 107.0137 120.4675 119.9652 119.5673 120.412 122.4676 117.1194 110.5897 110.13 111.0905 107.5085 109.277 108.1435 120.0818 120.1186 119.7995 120.0824 120.02 119.8975 119.7062 119.6214 120.6148 120.255 119.8002 119.9448 120.2533 119.8393 119.9074 119.5216 120.1313 120.3451 119.5384 120.1884 120.2691 119.7599 120.1391 120.101 120.1019 119.863 120.0344 120.0838 119.8842 120.0302 120.1357 119.9263 119.9371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 7 7 7 8 8 8 3 3 8 8 3 3 3 7 7 7 2 2 2 5 5 5 20 20 20 2 2 2 4 4 4 20 20 20 3 3 21 21 22 22 4 4 10 10 4 4 9 9 1 1 2 2 6 6 29 29 6 6 30 30 7 7 15 15 7 7 14 14 9 9 31 31 10 10 32 32 11 11 33 33 11 11 34 34 14 14 36 36 15 15 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 5 20 4 5 20 1 11 1 11 26 27 28 26 27 28 6 21 22 6 21 22 6 21 22 23 24 25 23 24 25 23 24 25 9 10 9 10 9 10 12 29 12 29 13 30 13 30 14 15 14 15 16 31 16 31 16 32 16 32 17 33 17 33 18 34 18 34 13 35 13 35 12 35 12 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 98.2408 -137.9315 -19.6814 -76.5755 47.2523 165.5023 -177.6588 2.7057 -2.8311 177.5334 -73.3393 167.9764 48.1855 111.5466 -7.1377 -126.9286 -162.7234 73.6972 -41.1494 73.54 -50.0394 -164.886 -45.2199 -168.7993 76.3541 54.1827 -66.8662 173.5992 177.0174 55.9686 -63.5661 -63.944 175.0072 55.4725 -104.7872 75.1772 18.2497 -161.7859 133.695 -46.3406 -179.847 0.0845 0.1885 -179.88 179.9137 -0.1762 -0.1216 179.7885 -86.6914 90.5683 92.936 -89.8043 -0.1321 179.848 179.9361 -0.0838 -0.0022 -179.9814 -179.9123 0.1085 177.8988 -1.5855 0.6668 -178.8175 -177.9161 1.3461 -0.6818 178.5804 0.0076 179.9723 -179.9725 -0.0078 0.0596 -179.9051 -179.9612 0.074 -0.2035 -179.8942 179.2797 -0.411 0.2334 179.7532 -179.0283 0.4915 -0.2392 -179.892 179.451 -0.2017 0.2241 179.8768 -179.295 0.3577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10620 LenP2D= 34530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.87D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00251 0.00307 0.00382 0.00487 0.00838 0.01090 0.01581 0.01865 0.01937 0.02065 0.02078 0.02082 0.02095 0.02104 0.02105 0.02107 0.02108 0.02110 0.02111 0.02114 0.02119 0.02136 0.02144 0.02476 0.02653 0.04198 0.04274 0.04598 0.04870 0.05440 0.05539 0.05665 0.05867 0.07163 0.07306 0.09227 0.12898 0.15184 0.15442 0.15600 0.15689 0.15818 0.15920 0.15974 0.15996 0.15999 0.16000 0.16003 0.16005 0.16010 0.16040 0.16063 0.16509 0.17562 0.18465 0.20450 0.21363 0.21875 0.21969 0.22003 0.22111 0.22530 0.23285 0.23593 0.24805 0.25097 0.26797 0.27671 0.28491 0.29245 0.31895 0.32428 0.32530 0.32763 0.32858 0.33316 0.33688 0.33836 0.33999 0.34107 0.34641 0.34804 0.34891 0.34902 0.34922 0.34934 0.34941 0.34960 0.35051 0.35071 0.35378 0.37091 0.41403 0.41569 0.41666 0.41766 0.42689 0.44964 0.45390 0.45559 0.45729 0.45896 0.45954 0.46159 0.52825 0.56101 0.73152 RFO step: Lambda=-7.95630739D-08. 1 2 0.00088698 0.00000047 0.00000035 0.00000023 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 R36 R37 R38 R39 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 A63 A64 A65 A66 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 D90 D91 D92 2.41022 2.82117 2.64186 2.79194 2.95207 2.92266 2.08446 2.87793 2.09085 2.09219 2.08710 2.08834 2.08541 2.67953 2.68499 2.85669 2.09146 2.07929 2.08476 2.67207 2.07355 2.66824 2.07437 2.67990 2.68170 2.67094 2.07105 2.67387 2.07117 2.66695 2.06915 2.66947 2.07119 2.07061 2.67446 2.07033 2.67246 2.07090 2.07065 2.16179 2.05475 2.03599 1.94616 1.94186 1.85854 1.95317 1.88026 1.87891 1.97049 1.90856 1.88135 1.91151 1.92318 1.86564 1.93196 1.95049 1.91411 1.89216 1.89259 1.88088 2.11462 2.10301 2.06554 2.11815 2.08612 2.07846 1.95350 1.89249 1.91976 1.87757 1.90260 1.91735 2.11167 2.08285 2.08865 2.10970 2.08757 2.08591 2.06051 2.13694 2.07980 2.09617 2.09225 2.09477 2.09794 2.09170 2.09354 2.10162 2.07230 2.10911 2.10160 2.09038 2.09045 2.08534 2.09922 2.09862 2.09700 2.09162 2.09448 2.09609 2.09139 2.09565 2.08968 2.09670 2.09670 2.16522 -1.92394 0.11869 -1.24918 0.94484 2.98747 2.78969 -0.38432 -0.08177 3.02740 -1.30906 2.90576 0.80876 1.57950 -0.48887 -2.58586 -2.97678 1.17367 -0.84848 1.11865 -1.01409 -3.03624 -0.94343 -3.07618 1.18486 0.95304 -1.15793 3.04059 -3.14002 1.03220 -1.05247 -1.07713 3.09509 1.01042 -1.95596 1.17940 0.17513 -2.97269 2.22264 -0.92518 3.13476 -0.01001 -0.00074 3.13768 -3.13455 0.01232 0.00099 -3.13533 -0.77570 2.24783 2.39771 -0.86195 -0.00042 3.13862 -3.13882 0.00022 -0.00009 -3.13815 3.13624 -0.00182 3.06332 -0.05983 0.03582 -3.08733 -3.03898 0.06076 -0.01671 3.08303 0.00133 3.13943 -3.13770 0.00039 -0.00108 -3.13918 3.13698 -0.00112 -0.02659 3.12901 3.09617 -0.03142 -0.01167 3.11867 -3.11141 0.01893 -0.00212 -3.12843 3.12545 -0.00087 0.02116 -3.13571 -3.10916 0.01716 0.00005 0.00008 0.00005 0.00001 0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00002 -0.00007 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00005 0.00009 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00008 -0.00014 -0.00015 -0.00017 0.00003 0.00002 0.00001 -0.00003 -0.00003 -0.00005 -0.00029 -0.00048 -0.00028 -0.00046 -0.00032 -0.00051 0.00012 0.00014 0.00031 0.00032 -0.00002 -0.00015 -0.00020 -0.00033 0.00043 0.00066 0.00016 0.00039 -0.00018 -0.00013 -0.00020 -0.00014 -0.00003 -0.00010 0.00011 0.00003 0.00006 0.00014 -0.00017 -0.00009 0.00010 -0.00009 0.00032 0.00013 -0.00005 0.00015 -0.00011 0.00009 0.00016 -0.00005 0.00023 0.00003 -0.00001 0.00009 -0.00009 0.00000 -0.00030 -0.00012 -0.00011 0.00007 0.00003 0.00003 -0.00006 -0.00006 0.00012 0.00012 -0.00006 -0.00006 0.00011 0.00015 0.00004 0.00002 0.00010 -0.00008 -0.00004 -0.00008 0.00003 0.00002 0.00001 -0.00005 0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00005 0.00000 -0.00001 0.00015 0.00006 -0.00009 0.00010 0.00025 -0.00016 -0.00005 -0.00010 -0.00007 0.00011 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0.00003 -0.00010 -0.00005 0.00012 -0.00010 0.00019 -0.00003 -0.00002 0.00017 -0.00007 0.00012 0.00013 -0.00005 0.00021 0.00003 0.00000 0.00009 -0.00005 0.00004 -0.00017 -0.00007 0.00004 0.00015 0.00002 0.00005 -0.00007 -0.00004 0.00007 0.00004 -0.00003 -0.00006 2.41033 2.82132 2.64190 2.79195 2.95218 2.92257 2.08441 2.87786 2.09087 2.09221 2.08711 2.08830 2.08542 2.67953 2.68496 2.85672 2.09148 2.07928 2.08473 2.67205 2.07353 2.66824 2.07434 2.67988 2.68167 2.67093 2.07105 2.67384 2.07117 2.66692 2.06914 2.66949 2.07117 2.07060 2.67446 2.07033 2.67241 2.07090 2.07065 2.16195 2.05481 2.03590 1.94627 1.94211 1.85838 1.95312 1.88017 1.87884 1.97060 1.90847 1.88139 1.91150 1.92317 1.86558 1.93205 1.95052 1.91410 1.89212 1.89254 1.88087 2.11454 2.10305 2.06558 2.11809 2.08592 2.07874 1.95348 1.89241 1.91989 1.87751 1.90258 1.91740 2.11164 2.08281 2.08873 2.10967 2.08763 2.08587 2.06037 2.13705 2.07983 2.09617 2.09228 2.09473 2.09795 2.09167 2.09356 2.10160 2.07233 2.10911 2.10158 2.09042 2.09043 2.08535 2.09918 2.09865 2.09699 2.09161 2.09450 2.09608 2.09137 2.09568 2.08969 2.09670 2.09669 2.16432 -1.92464 0.11794 -1.24955 0.94468 2.98726 2.79014 -0.38376 -0.08188 3.02741 -1.30884 2.90611 0.80903 1.58026 -0.48798 -2.58506 -2.97629 1.17415 -0.84790 1.11877 -1.01398 -3.03603 -0.94314 -3.07589 1.18525 0.95289 -1.15810 3.04043 -3.13988 1.03231 -1.05234 -1.07719 3.09501 1.01035 -1.95697 1.17832 0.17408 -2.97381 2.22151 -0.92638 3.13497 -0.00982 -0.00046 3.13794 -3.13463 0.01212 0.00083 -3.13560 -0.77631 2.24730 2.39698 -0.86259 -0.00061 3.13848 -3.13900 0.00009 -0.00014 -3.13828 3.13630 -0.00184 3.06331 -0.05979 0.03572 -3.08738 -3.03887 0.06065 -0.01652 3.08300 0.00132 3.13960 -3.13777 0.00051 -0.00095 -3.13923 3.13719 -0.00109 -0.02659 3.12909 3.09612 -0.03139 -0.01185 3.11860 -3.11137 0.01908 -0.00210 -3.12838 3.12538 -0.00091 0.02123 -3.13567 -3.10919 0.01709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.005021 0.000887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.061255e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 7 3 7 8 4 5 20 6 21 22 23 24 25 9 10 11 26 27 28 12 29 13 30 14 15 16 31 16 32 17 33 18 34 35 19 36 19 37 38 1.2754 1.4929 1.398 1.4774 1.5622 1.5466 1.103 1.5229 1.1064 1.1071 1.1044 1.1051 1.1036 1.4179 1.4208 1.5117 1.1068 1.1003 1.1032 1.414 1.0973 1.412 1.0977 1.4181 1.4191 1.4134 1.096 1.415 1.096 1.4113 1.0949 1.4126 1.096 1.0957 1.4153 1.0956 1.4142 1.0959 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 3 3 7 2 2 2 4 4 5 3 3 3 6 6 21 3 3 3 23 23 24 4 4 9 1 1 2 2 2 2 26 26 27 6 6 12 6 6 13 7 7 14 9 9 16 10 10 16 11 11 17 11 11 18 12 12 13 14 14 19 15 15 19 17 17 18 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 7 8 8 4 5 20 5 20 20 6 21 22 21 22 22 23 24 25 24 25 25 9 10 10 2 11 11 26 27 28 27 28 28 12 29 29 13 30 30 14 15 15 16 31 31 16 32 32 17 33 33 18 34 34 13 35 35 19 36 36 19 37 37 18 38 38 123.8615 117.7285 116.6535 111.5068 111.2604 106.4862 111.9086 107.7311 107.6539 112.9007 109.3522 107.7935 109.5212 110.1899 106.8932 110.6934 111.7551 109.6703 108.413 108.4374 107.7667 121.1586 120.4936 118.3469 121.3613 119.5259 119.087 111.9275 108.4316 109.9942 107.5766 109.011 109.8562 120.99 119.3387 119.671 120.877 119.6087 119.5136 118.0583 122.4374 119.1635 120.1015 119.877 120.0213 120.2033 119.8453 119.951 120.4139 118.7342 120.8433 120.4127 119.7699 119.7741 119.4812 120.2766 120.2419 120.149 119.8411 120.0051 120.097 119.8277 120.0721 119.7298 120.1323 120.1321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 7 7 7 8 8 8 3 3 8 8 3 3 3 7 7 7 2 2 2 5 5 5 20 20 20 2 2 2 4 4 4 20 20 20 3 3 21 21 22 22 4 4 10 10 4 4 9 9 1 1 2 2 6 6 29 29 6 6 30 30 7 7 15 15 7 7 14 14 9 9 31 31 10 10 32 32 11 11 33 33 11 11 34 34 14 14 36 36 15 15 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 5 20 4 5 20 1 11 1 11 26 27 28 26 27 28 6 21 22 6 21 22 6 21 22 23 24 25 23 24 25 23 24 25 9 10 9 10 9 10 12 29 12 29 13 30 13 30 14 15 14 15 16 31 16 31 16 32 16 32 17 33 17 33 18 34 18 34 13 35 13 35 12 35 12 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 124.0582 -110.2335 6.8003 -71.5729 54.1354 171.1692 159.8373 -22.02 -4.6853 173.4573 -75.0034 166.4879 46.3387 90.4988 -28.01 -148.1591 -170.5567 67.2461 -48.6146 64.0942 -58.1031 -173.9637 -54.0548 -176.252 67.8873 54.6052 -66.3442 174.213 -179.91 59.1406 -60.3022 -61.715 177.3356 57.8928 -112.0684 67.5749 10.034 -170.3228 127.3481 -53.0086 179.6085 -0.5736 -0.0422 179.7757 -179.5964 0.7056 0.0568 -179.6413 -44.4443 128.7912 137.3784 -49.3861 -0.0241 179.8296 -179.8413 0.0124 -0.0052 -179.8029 179.6932 -0.1045 175.5155 -3.4278 2.0524 -176.891 -174.121 3.4811 -0.9574 176.6447 0.0763 179.876 -179.7772 0.0225 -0.0619 -179.8616 179.7356 -0.0641 -1.5235 179.2788 177.3973 -1.8004 -0.6689 178.6868 -178.2709 1.0848 -0.1213 -179.246 179.075 -0.0497 1.2125 -179.6628 -178.1416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 234.18799999999987 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85925 0.96916 0.84477 1.11751 1.25236 1.04238 0.28667 0.37897 0.35747 1.15925 0.83105 0.82233 0.70313 0.97947 0.93989 1.14271 0.10561 0.05940 0.40051 1.17441 0.81406 0.73364 0.57434 0.79142 0.91164 0.87000 0.01526 0.13588 0.01563 1.17424 0.81407 0.72174 0.69353 0.89252 0.90745 0.88617 0.12767 0.21380 0.16158 1.17420 0.81428 0.72415 0.70348 0.92683 0.91323 0.89148 0.23220 0.19381 0.17148 1.17437 0.81391 0.75744 0.37235 0.90662 0.91745 0.77308 -0.16155 -0.24566 0.17317 1.17444 0.81392 0.78888 0.25455 0.84385 0.91631 0.77073 0.07438 0.11958 0.17845 1.17422 0.81437 0.72990 0.71141 0.97333 0.76859 0.95324 0.22638 0.08614 0.20929 1.17436 0.81401 0.75249 0.53724 0.91061 0.94021 0.77979 0.07771 0.21935 0.24035 1.17435 0.81394 0.75200 0.54707 0.93396 0.92170 0.77870 0.19511 0.02159 0.24219 1.17431 0.81384 0.75909 0.39741 0.80666 0.90967 0.90821 0.14955 -0.10255 -0.14041 1.17439 0.81411 0.75578 0.50981 0.92849 0.92398 0.76880 0.15434 -0.03354 0.23938 1.17438 0.81409 0.75523 0.51538 0.91049 0.94524 0.76602 -0.01712 0.15958 0.22423 1.17436 0.81401 0.75221 0.54705 0.78946 0.93179 0.90769 0.21893 0.08047 0.17334 1.17435 0.81400 0.75295 0.53395 0.79130 0.92680 0.91351 0.23620 0.04969 0.19569 1.17438 0.81415 0.75481 0.52181 0.91939 0.92853 0.77495 0.08401 0.04610 0.23179 1.17439 0.81412 0.75649 0.50989 0.78175 0.92458 0.91348 0.21895 0.00018 0.12848 1.17438 0.81411 0.75528 0.51092 0.78347 0.92850 0.91045 0.22382 0.04046 0.09978 1.17439 0.81415 0.75580 0.52315 0.78159 0.94541 0.89342 0.19715 0.14432 0.00799 0.50790 0.22826 0.51437 0.26837 0.51114 0.26636 0.51275 0.25486 0.51567 0.26451 0.51139 0.23938 0.51369 0.24955 0.49975 0.22354 0.51531 0.25968 0.52070 0.23987 0.51840 0.22518 0.51981 0.25207 0.51970 0.25170 0.51728 0.23244 0.51807 0.23101 0.51974 0.24786 0.51874 0.24719 0.51893 0.24318 0.51867 0.24724 -3.4407 0.8645 1.5664 3.8780 -126.5259 -99.7665 -111.2760 9.5497 5.4630 -2.4229 -14.0031 12.7563 1.2468 9.5497 5.4630 -2.4229 -97.0221 25.6900 -8.0475 -11.5545 36.4823 44.5571 20.7511 7.6407 0.9162 -4.9445 -4400.2786 -2197.8114 -555.5494 130.7669 100.0117 81.5598 43.2197 96.2738 38.8795 -1116.8535 -850.6766 -491.3939 20.0038 50.3560 44.2999 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 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:5,8,16,19,12,13,17,18,9,10,14,15,4,3,6,11,7,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:38O1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s2;s6;s6;s7;s9;s10;s11;s11;s12s13;s14;s15;s17s18;s3;s4;s4;s5;s5;s5;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331759 0.000000 3.691982 1.492899 0.000000 4.778408 2.525691 1.562169 0.000000 4.479006 2.509023 1.546604 2.575918 0.000000 6.103631 3.878537 2.571241 1.522937 3.119502 0.000000 1.275433 1.398010 2.551270 3.666252 3.550562 4.905523 0.000000 2.736114 1.477429 2.542448 3.193772 3.015435 4.633329 2.447516 0.000000 7.224306 4.913536 3.613935 2.562133 3.669741 1.417944 6.087231 5.375939 0.000000 6.501303 4.519800 3.218458 2.556198 3.894435 1.420833 5.234488 5.570824 2.437722 0.000000 2.410877 2.508872 3.005855 4.022841 4.132760 4.938081 1.511697 3.843233 6.270815 4.840714 0.000000 8.470649 6.194994 4.808731 3.864631 4.745511 2.464678 7.286551 6.750118 1.414000 2.820880 7.287324 0.000000 7.859526 5.884643 4.516111 3.858425 4.919668 2.464052 6.587035 6.904489 2.818935 1.411971 6.095409 2.442999 0.000000 2.948838 3.671388 4.123041 5.305147 4.952771 6.081249 2.512591 4.905251 7.388743 5.824643 1.418142 8.303062 6.942733 0.000000 3.570685 3.120777 3.226019 3.733043 4.593742 4.428234 2.569122 4.502073 5.839250 4.087002 1.419096 6.748899 5.300442 2.446699 0.000000 8.753880 6.609974 5.181287 4.375864 5.285713 2.852960 7.505696 7.418442 2.449853 2.450693 7.216835 1.413401 1.414953 8.112034 6.526905 0.000000 4.300350 4.891588 5.105515 6.130650 5.965696 6.667806 3.818974 6.214537 8.010502 6.116167 2.455453 8.756966 7.059821 1.411287 2.824555 8.340910 0.000000 4.744913 4.498130 4.424679 4.845583 5.685446 5.219639 3.857121 5.904637 6.624041 4.510425 2.457425 7.317618 5.472038 2.825413 1.412621 6.828171 2.447048 0.000000 5.044584 5.229437 5.233505 5.940271 6.286859 6.294098 4.347938 6.639164 7.670636 5.534204 2.840214 8.307040 6.380740 2.449702 2.449297 7.745067 1.415266 1.414202 0.000000 3.837591 2.092868 1.103046 2.169482 2.154861 2.746867 2.590277 3.432113 3.970721 2.867619 2.452788 4.957987 4.123455 3.440951 2.540348 5.024581 4.228238 3.549050 4.275515 0.000000 5.085906 2.833469 2.193188 1.106429 2.800935 2.160934 4.147620 2.953770 2.639188 3.454669 4.810442 4.048855 4.621094 6.108769 4.664021 4.862749 7.055561 5.858598 6.951841 3.084083 0.000000 4.623307 2.663876 2.173288 1.107139 3.509583 2.170013 3.544254 3.418698 3.323344 2.818477 3.763714 4.528190 4.168748 5.138370 3.213253 4.871021 5.884903 4.314254 5.547047 2.526446 1.778164 0.000000 4.196239 2.734876 2.195220 3.537265 1.104446 4.116012 3.431318 3.255824 4.721534 4.691684 4.007156 5.706573 5.679879 4.545868 4.755515 6.132058 5.605521 5.790784 6.155780 2.510444 3.815827 4.346547 0.000000 4.817923 2.842695 2.209118 2.841652 1.105103 3.505741 4.062045 2.783623 3.749602 4.559138 4.917939 4.915538 5.557142 5.812376 5.399707 5.712404 6.919825 6.589605 7.263000 3.092091 2.615538 3.813528 1.792232 0.000000 5.462677 3.455577 2.181473 2.818318 1.103551 2.775046 4.439807 4.063813 3.117082 3.415766 4.751865 3.958321 4.196204 5.507622 5.008146 4.433136 6.333687 5.921803 6.520243 2.469354 3.148348 3.836770 1.791249 1.784192 0.000000 3.123150 2.151496 2.963480 3.841153 2.866973 5.130333 2.996197 1.106752 5.720226 6.099128 4.394277 7.046200 7.355671 5.244911 5.241069 7.773392 6.599744 6.601733 7.187050 3.843408 3.545589 4.291131 2.861069 2.466559 3.946021 0.000000 2.342392 2.102722 3.445065 4.037008 4.066178 5.534706 2.522371 1.100311 6.346698 6.396356 3.989356 7.732738 7.771448 4.984319 4.709492 8.363449 6.315946 6.100429 6.792494 4.193254 3.818832 4.012425 4.185279 3.870976 5.125376 1.780750 0.000000 3.739603 2.124730 2.725458 2.821085 3.188876 4.236570 3.316014 1.103207 4.796020 5.357336 4.567811 6.204589 6.646842 5.761311 4.953920 7.012008 6.994790 6.350156 7.249275 3.754245 2.244997 3.082220 3.736364 2.725486 4.096037 1.799286 1.803430 0.000000 7.269053 4.940983 3.813751 2.765401 3.691551 2.176983 6.241316 5.093858 1.097277 3.433481 6.673210 2.177042 3.916201 7.839582 6.386283 3.441450 8.609440 7.324863 8.382023 4.430230 2.384100 3.592044 4.771186 3.442127 3.312845 5.362391 6.067319 4.370300 0.000000 5.933551 4.222926 3.124033 2.759331 4.085336 2.182868 4.668252 5.458348 3.435232 1.097711 4.031296 3.918553 2.173873 4.967102 3.133077 3.441528 5.145046 3.425961 4.473485 2.492383 3.816055 2.719568 4.722687 4.885740 3.805189 6.065109 6.163538 5.412467 4.344349 0.000000 9.351326 7.042800 5.687588 4.739116 5.444978 3.453558 8.205373 7.445883 2.178170 3.916817 8.300704 1.095953 3.438119 9.317901 7.811938 2.179182 9.810078 8.410381 9.392310 5.934203 4.730055 5.444159 6.398424 5.452882 4.637494 7.662894 8.447001 6.821295 2.503114 5.014492 0.000000 8.349947 6.553786 5.244960 4.731279 5.714689 3.453565 7.077196 7.695080 3.914938 2.176057 6.367526 3.437458 1.096018 7.067607 5.476661 2.179878 6.964489 5.362509 6.156179 4.663286 5.586721 4.908063 6.357467 6.457850 4.996881 8.165392 8.511520 7.527395 5.012205 2.498187 4.345972 0.000000 2.732380 3.885900 4.511621 5.854615 5.095268 6.722458 2.682641 4.904145 7.952378 6.608830 2.168649 8.916567 7.737465 1.094949 3.432541 8.825320 2.185213 3.919640 3.446905 3.992745 6.539626 5.802439 4.488936 5.870975 5.748018 5.050436 4.912328 5.881882 8.303038 5.841902 9.884341 7.924196 0.000000 3.842042 2.933255 2.966124 3.037311 4.477354 3.810655 2.793847 4.183986 5.202437 3.636766 2.181662 6.179388 4.928947 3.440434 1.096027 6.070852 3.920084 2.175881 3.440482 2.547021 3.917761 2.298517 4.874639 5.144205 4.887067 5.063059 4.425308 4.410955 5.699598 2.801122 7.221188 5.239199 4.336228 0.000000 9.802324 7.682837 6.240918 5.471579 6.266580 3.948676 8.547560 8.500413 3.444221 3.444189 8.188391 2.181723 2.182751 9.011536 7.466892 1.095717 9.140345 7.641259 8.493241 6.031292 5.938148 5.945851 7.062526 6.692005 5.346211 8.823925 9.453948 8.092507 4.347546 4.345929 2.514164 2.514014 9.735491 7.053656 0.000000 4.998764 5.806789 6.036981 7.146076 6.746982 7.643587 4.686354 7.072294 8.953608 7.054890 3.446053 9.649500 7.913628 2.175027 3.920117 9.186424 1.095573 3.440563 2.180372 5.159393 8.059573 6.954258 6.256862 7.710828 7.090335 7.353728 7.143336 7.916286 9.559436 6.103957 10.688930 7.748479 2.518007 5.015563 9.934612 0.000000 5.665016 5.212123 4.996962 5.104697 6.309381 5.284860 4.740334 6.583568 6.651147 4.421998 3.448098 7.222333 5.235322 3.920989 2.176331 6.617034 3.441332 1.095872 2.180383 4.158446 6.127117 4.463697 6.556455 7.184419 6.436036 7.357967 6.799882 6.883898 7.424974 3.340229 8.313872 5.009466 5.014859 2.502032 7.361553 4.347924 0.000000 6.110223 6.307365 6.227773 6.853742 7.245487 7.057578 5.443249 7.726534 8.407505 6.141725 3.935957 8.914088 6.812161 3.442568 3.442557 8.206965 2.181879 2.180919 1.095743 5.227381 7.897008 6.441519 7.115453 8.251373 7.383599 8.273120 7.881092 8.312167 9.192501 5.077395 9.999325 6.418384 4.354304 4.345504 8.855323 2.513198 2.513444 0.000000 0.5468888 0.2402343 0.1805658 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= 224 224 224 225 225 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10479 LenP2D= 33830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.75D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.757882833576 -787.749676736711 0.008206096865 -787.968606317616 -0.218929580905 -787.859785115119 0.108821202497 -788.094606036697 -0.234820921577 -788.119346053621 -0.024740016925 -788.120405683868 -0.001059630246 -788.120693494741 -0.000287810873 -788.120726207247 -0.000032712506 -788.120741756791 -0.000015549544 -788.120739502751 0.000002254040 -788.120742519503 -0.000003016752 -788.120742498051 0.000000021452 -788.120742572116 -0.000000074065 -788.120742582063 -0.000000009947 -788.120742582191 -0.000000000128 -788.120742582203 -0.000000000012 -788.120742582205 -0.000000000002 -788.120742582 18 7.847748166578e+02 -4.594631114046e+03 1.640663562796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35366160e+00 3.40111151e-01 6.16257819e-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 35 36 37 38 8 7 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 1 1 1 1 1 1 1 0.061883912 -0.026638459 -0.026830235 -0.002533433 -0.002333426 0.002302649 0.010062226 0.004224928 -0.001670354 0.002106074 -0.001434917 -0.008769741 -0.002141030 0.002062509 0.006086453 0.002096290 -0.008948870 -0.005677667 -0.051743474 0.013871822 0.022547170 0.005497003 0.001467185 -0.000619291 -0.002005963 -0.002461335 0.000857555 0.004637364 0.002600988 -0.000568118 -0.002047649 -0.011819677 -0.000455299 -0.010393399 -0.003698656 0.003547660 0.002358725 0.010361992 -0.000116258 0.003298918 -0.002134700 0.006064562 -0.001870023 -0.000951826 -0.006155156 -0.007304395 0.006624263 0.002128958 0.004131402 0.003898624 0.008968553 -0.002707216 0.005794610 -0.008408207 -0.000387193 0.011698046 0.001062287 -0.001803133 -0.012343307 -0.006009186 -0.000731181 -0.000272945 0.003218539 0.002164682 0.001671952 0.004099638 0.004437608 0.000600994 0.003544179 -0.001587391 -0.005715630 -0.003525075 -0.002656959 0.002660375 0.000537665 -0.001241178 -0.001801962 0.001740518 -0.003277834 0.006195934 0.002936883 -0.003692223 -0.000192769 -0.000772037 -0.000402773 -0.006033868 -0.000492611 0.004062981 0.000941191 -0.001474337 -0.004723969 -0.001306525 0.001280695 0.000799513 0.004908204 -0.000296432 0.001041181 -0.002425677 0.002602406 -0.001194895 -0.002007886 -0.003391321 -0.004134059 0.003630337 0.001089591 0.001470868 0.002076340 0.003711797 -0.001405728 0.002781592 -0.003526994 -0.000063650 0.004450549 0.000430558 0.061883912 0.009677897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -788.131683694879 -788.131837503237 -0.000153808358 -788.131837838813 -0.000000335576 -788.131938126137 -0.000100287324 -788.131936511100 0.000001615037 -788.131938667826 -0.000002156726 -788.131938641427 0.000000026399 -788.131938724907 -0.000000083480 -788.131938728090 -0.000000003183 -788.131938728152 -0.000000000062 -788.131938728195 -0.000000000043 -788.131938728 11 7.839855463872e+02 -4.529191380324e+03 1.608367223457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.724969 -14.029414 -9.992976 -9.948656 -9.922950 -9.921251 -9.919618 -9.916422 -9.915275 -9.914938 -9.912928 -9.911510 -9.911308 -9.911225 -9.910131 -9.909463 -9.909238 -9.908597 -9.891522 -0.937994 -0.849746 -0.783610 -0.782989 -0.725883 -0.696253 -0.682292 -0.679810 -0.678212 -0.639212 -0.624265 -0.573264 -0.556324 -0.552528 -0.549019 -0.524549 -0.497671 -0.478127 -0.462417 -0.442376 -0.425192 -0.418555 -0.415949 -0.410226 -0.399337 -0.394670 -0.384728 -0.380487 -0.376899 -0.366576 -0.364159 -0.354336 -0.351043 -0.340181 -0.332366 -0.327519 -0.319417 -0.315512 -0.309209 -0.308095 -0.304275 -0.301596 -0.296372 -0.235042 -0.233170 -0.230864 -0.225628 -0.203556 -0.190783 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13253 0.85918 0.97122 0.87246 1.10851 1.23249 1.03133 0.29803 0.38364 0.39121 1.15924 0.83104 0.81973 0.71830 0.95621 0.95238 1.15377 0.06252 0.06911 0.41837 1.17440 0.81408 0.73303 0.58475 0.79292 0.91663 0.86479 0.01552 0.14315 0.01552 1.17426 0.81409 0.72114 0.69648 0.87978 0.90985 0.88638 0.11069 0.22806 0.16364 1.17423 0.81430 0.72319 0.71091 0.92396 0.91365 0.87679 0.22372 0.20080 0.15925 1.17442 0.81397 0.75582 0.39676 0.90098 0.90840 0.76533 -0.16963 -0.25085 0.18588 1.17452 0.81398 0.78703 0.27576 0.83988 0.90487 0.74767 0.04138 0.10307 0.20650 1.17423 0.81437 0.73279 0.70412 0.97345 0.76959 0.95196 0.21374 0.08182 0.21758 1.17440 0.81404 0.75185 0.55848 0.90693 0.93234 0.77077 0.06932 0.21711 0.24590 1.17438 0.81401 0.75092 0.55832 0.92711 0.91515 0.77269 0.17915 0.04311 0.24377 1.17437 0.81391 0.75646 0.43745 0.85321 0.89251 0.85495 0.04386 -0.07725 -0.02487 1.17442 0.81415 0.75581 0.52074 0.92629 0.91593 0.76017 0.13789 -0.01737 0.23842 1.17442 0.81413 0.75503 0.52884 0.90575 0.93829 0.75915 -0.02391 0.15550 0.23350 1.17441 0.81401 0.75498 0.56425 0.82876 0.92897 0.84631 0.17303 0.07582 0.21603 1.17439 0.81398 0.75318 0.54422 0.83816 0.91838 0.85555 0.21442 0.03406 0.19068 1.17442 0.81417 0.75487 0.53529 0.91959 0.91742 0.76577 0.09043 0.03035 0.24096 1.17442 0.81415 0.75586 0.52548 0.83932 0.91640 0.84853 0.19015 0.00343 0.15560 1.17441 0.81415 0.75473 0.52228 0.83323 0.91845 0.85428 0.16510 0.04379 0.16259 1.17443 0.81416 0.75689 0.53297 0.82420 0.93836 0.83603 0.12069 0.14481 0.08995 0.51728 0.21817 0.51469 0.27347 0.51176 0.26997 0.50972 0.26034 0.51156 0.27332 0.50849 0.24645 0.51088 0.25293 0.50524 0.22516 0.51434 0.26742 0.51645 0.25261 0.51621 0.24452 0.51606 0.25808 0.51609 0.25811 0.51260 0.22405 0.51683 0.24210 0.51578 0.25471 0.51553 0.25385 0.51576 0.25281 0.51562 0.25329 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 35 36 37 38 O N 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 H H H H H H H -0.280599 -0.140666 -0.054783 -0.584371 -0.720804 0.518931 0.105341 -0.633627 -0.441148 -0.378613 0.275419 -0.226435 -0.240691 -0.376554 -0.337014 -0.243277 -0.223339 -0.243013 -0.232500 0.264555 0.211844 0.218270 0.229939 0.215114 0.245055 0.236193 0.269599 0.218245 0.230933 0.239267 0.225858 0.225797 0.263350 0.241075 0.229518 0.230615 0.231428 0.231090 0.00000 -1.47254614e+00 5.36990384e-01 2.24292085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7428 1.3649 0.5701 4.0245 -123.0232 -101.3243 -113.6516 12.8675 2.8266 -0.0324 -10.3569 11.3421 -0.9852 12.8675 2.8266 -0.0324 -96.7811 37.0499 -19.1866 -15.2092 58.6964 33.0863 21.7003 3.7951 -10.1287 2.4092 -5288.9854 -2112.2870 -472.7855 100.5779 -9.4972 5.3727 46.6991 -24.8007 38.6934 -1248.0246 -1014.8351 -465.3755 75.0530 -6.4243 -20.4778 0 -788.1319387 7.818E-9 1.863E-5 -7.7000682,8.4325485,-0.7324803,9.5667004,2.1015133,-0.0241049 C01 [X(C17H19N1O1)] -1.4725461 0.5369904 0.2242921 @ 0.000048117 -0.000024034 -0.000005148 0.000024926 -0.000015468 -0.000014156 -0.000033815 -0.000046219 0.000067436 -0.000060732 0.000049294 0.000009745 -0.000010417 0.000021032 -0.000030912 0.000016089 0.000014200 -0.000031345 -0.000044218 0.000040502 0.000005647 0.000001856 0.000004891 -0.000018841 -0.000022862 -0.000024579 0.000017621 0.000023390 -0.000017393 -0.000000037 0.000050488 0.000038822 -0.000038355 0.000011833 -0.000009868 -0.000001435 -0.000024309 -0.000001928 0.000002132 -0.000011798 -0.000015353 0.000009078 -0.000016465 -0.000015008 0.000007860 0.000011524 0.000009104 -0.000008511 -0.000003129 0.000004446 -0.000000434 0.000020305 0.000022790 -0.000000351 -0.000016063 -0.000006181 -0.000012925 -0.000004692 -0.000018481 -0.000006835 0.000006058 -0.000010597 0.000004800 -0.000003403 -0.000005954 -0.000006826 -0.000000844 -0.000003689 0.000007643 0.000008798 0.000017405 0.000009197 0.000001956 -0.000001331 0.000007855 0.000012105 -0.000001993 0.000002752 0.000001041 0.000002603 -0.000000903 0.000018411 -0.000006632 0.000008918 0.000012533 0.000005057 0.000010587 -0.000011828 -0.000002468 0.000010458 -0.000001228 0.000001028 0.000001234 0.000001449 -0.000006465 0.000005941 -0.000001822 0.000009645 -0.000006849 0.000008052 0.000005645 0.000000312 -0.000000740 -0.000012307 0.000009473 0.000000551 0.000001523 -0.000009287 -0.000006130 -0.000001946 -0.000000885 -0.000004989 -0.000000095 -0.000004653 234.18799999999987 AuxInfo=1/0/N:5,8,16,19,12,13,17,18,9,10,14,15,4,3,6,11,7,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:38O1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s2;s6;s6;s7;s9;s10;s11;s11;s12s13;s14;s15;s17s18;s3;s4;s4;s5;s5;s5;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000291934 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:5,8,16,19,12,13,17,18,9,10,14,15,4,3,6,11,7,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:38O1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s2;s6;s6;s7;s9;s10;s11;s11;s12s13;s14;s15;s17s18;s3;s4;s4;s5;s5;s5;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29534.inp" -scrdir="/scratch/" chk=000291934-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 000291934 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 16 14 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 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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| 0.000155 0.000041 0.095923 0.028057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.278170e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1348.7067024190 228 532 228 68 68 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 38 38 38 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 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:5,8,16,19,12,13,17,18,9,10,14,15,4,3,6,11,7,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:38O1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s2;s6;s6;s7;s9;s10;s11;s11;s12s13;s14;s15;s17s18;s3;s4;s4;s5;s5;s5;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331758 0.000000 3.691981 1.492899 0.000000 4.778408 2.525692 1.562170 0.000000 4.479006 2.509024 1.546604 2.575918 0.000000 6.103630 3.878537 2.571241 1.522936 3.119502 0.000000 1.275433 1.398010 2.551271 3.666252 3.550562 4.905523 0.000000 2.736113 1.477429 2.542448 3.193773 3.015435 4.633330 2.447516 0.000000 7.224305 4.913536 3.613935 2.562133 3.669740 1.417944 6.087231 5.375939 0.000000 6.501303 4.519800 3.218458 2.556197 3.894434 1.420833 5.234488 5.570824 2.437722 0.000000 2.410877 2.508871 3.005855 4.022841 4.132760 4.938081 1.511698 3.843233 6.270814 4.840714 0.000000 8.470648 6.194994 4.808731 3.864631 4.745510 2.464678 7.286551 6.750119 1.414001 2.820880 7.287323 0.000000 7.859526 5.884643 4.516110 3.858424 4.919668 2.464052 6.587035 6.904489 2.818935 1.411971 6.095408 2.442999 0.000000 2.948838 3.671387 4.123041 5.305147 4.952771 6.081249 2.512591 4.905251 7.388743 5.824643 1.418142 8.303062 6.942733 0.000000 3.570685 3.120777 3.226020 3.733044 4.593742 4.428234 2.569123 4.502073 5.839250 4.087002 1.419096 6.748899 5.300441 2.446699 0.000000 8.753880 6.609974 5.181287 4.375864 5.285712 2.852961 7.505696 7.418443 2.449853 2.450692 7.216834 1.413401 1.414953 8.112033 6.526904 0.000000 4.300350 4.891588 5.105515 6.130650 5.965696 6.667805 3.818975 6.214537 8.010502 6.116167 2.455453 8.756966 7.059820 1.411287 2.824555 8.340909 0.000000 4.744913 4.498129 4.424679 4.845583 5.685446 5.219639 3.857121 5.904637 6.624041 4.510426 2.457424 7.317619 5.472038 2.825412 1.412620 6.828171 2.447047 0.000000 5.044585 5.229437 5.233506 5.940271 6.286859 6.294097 4.347939 6.639164 7.670636 5.534204 2.840214 8.307039 6.380740 2.449702 2.449297 7.745066 1.415266 1.414202 0.000000 3.837591 2.092868 1.103046 2.169482 2.154860 2.746866 2.590278 3.432113 3.970720 2.867619 2.452788 4.957987 4.123454 3.440951 2.540348 5.024580 4.228239 3.549050 4.275515 0.000000 5.085906 2.833470 2.193188 1.106429 2.800935 2.160934 4.147620 2.953771 2.639188 3.454668 4.810442 4.048855 4.621093 6.108769 4.664021 4.862749 7.055561 5.858598 6.951841 3.084082 0.000000 4.623307 2.663876 2.173288 1.107139 3.509583 2.170012 3.544254 3.418699 3.323344 2.818477 3.763714 4.528190 4.168748 5.138370 3.213254 4.871021 5.884903 4.314254 5.547047 2.526445 1.778164 0.000000 4.196238 2.734876 2.195219 3.537265 1.104446 4.116011 3.431318 3.255824 4.721533 4.691683 4.007155 5.706573 5.679878 4.545868 4.755515 6.132057 5.605521 5.790784 6.155780 2.510443 3.815826 4.346546 0.000000 4.817922 2.842696 2.209118 2.841653 1.105103 3.505742 4.062045 2.783624 3.749602 4.559138 4.917939 4.915538 5.557142 5.812376 5.399708 5.712404 6.919825 6.589605 7.263000 3.092091 2.615539 3.813528 1.792232 0.000000 5.462676 3.455577 2.181472 2.818318 1.103551 2.775046 4.439806 4.063813 3.117081 3.415766 4.751865 3.958321 4.196204 5.507622 5.008145 4.433135 6.333687 5.921803 6.520243 2.469353 3.148348 3.836769 1.791248 1.784191 0.000000 3.123150 2.151496 2.963480 3.841154 2.866973 5.130333 2.996197 1.106752 5.720226 6.099127 4.394277 7.046201 7.355670 5.244911 5.241069 7.773392 6.599743 6.601733 7.187050 3.843407 3.545590 4.291131 2.861068 2.466559 3.946021 0.000000 2.342391 2.102722 3.445065 4.037008 4.066178 5.534705 2.522370 1.100310 6.346698 6.396356 3.989356 7.732738 7.771447 4.984318 4.709492 8.363449 6.315946 6.100428 6.792494 4.193253 3.818833 4.012425 4.185278 3.870976 5.125376 1.780750 0.000000 3.739603 2.124731 2.725458 2.821085 3.188877 4.236570 3.316014 1.103208 4.796019 5.357336 4.567811 6.204589 6.646841 5.761311 4.953920 7.012007 6.994790 6.350156 7.249276 3.754244 2.244997 3.082220 3.736364 2.725487 4.096036 1.799287 1.803430 0.000000 7.269053 4.940984 3.813752 2.765401 3.691552 2.176983 6.241316 5.093859 1.097277 3.433480 6.673210 2.177041 3.916201 7.839583 6.386284 3.441450 8.609440 7.324863 8.382023 4.430230 2.384100 3.592044 4.771186 3.442128 3.312845 5.362392 6.067319 4.370300 0.000000 5.933551 4.222926 3.124033 2.759331 4.085336 2.182867 4.668252 5.458348 3.435232 1.097710 4.031296 3.918552 2.173872 4.967102 3.133077 3.441527 5.145046 3.425961 4.473485 2.492383 3.816055 2.719568 4.722686 4.885740 3.805189 6.065109 6.163538 5.412467 4.344348 0.000000 9.351326 7.042800 5.687588 4.739116 5.444979 3.453559 8.205373 7.445884 2.178170 3.916817 8.300703 1.095953 3.438120 9.317901 7.811938 2.179182 9.810078 8.410381 9.392310 5.934203 4.730055 5.444159 6.398424 5.452882 4.637494 7.662894 8.447001 6.821295 2.503114 5.014492 0.000000 8.349947 6.553786 5.244960 4.731280 5.714689 3.453566 7.077196 7.695081 3.914938 2.176057 6.367526 3.437458 1.096018 7.067607 5.476661 2.179877 6.964489 5.362510 6.156179 4.663287 5.586721 4.908063 6.357467 6.457851 4.996882 8.165393 8.511520 7.527395 5.012205 2.498187 4.345973 0.000000 2.732380 3.885900 4.511621 5.854615 5.095268 6.722458 2.682641 4.904144 7.952378 6.608830 2.168649 8.916566 7.737465 1.094949 3.432541 8.825320 2.185213 3.919640 3.446905 3.992745 6.539626 5.802439 4.488937 5.870975 5.748018 5.050436 4.912327 5.881883 8.303039 5.841902 9.884341 7.924196 0.000000 3.842042 2.933254 2.966124 3.037310 4.477354 3.810654 2.793847 4.183986 5.202437 3.636766 2.181662 6.179387 4.928946 3.440434 1.096028 6.070851 3.920084 2.175881 3.440483 2.547020 3.917760 2.298517 4.874638 5.144205 4.887066 5.063058 4.425308 4.410955 5.699598 2.801122 7.221188 5.239199 4.336227 0.000000 9.802324 7.682837 6.240918 5.471579 6.266580 3.948676 8.547560 8.500414 3.444222 3.444189 8.188391 2.181723 2.182752 9.011536 7.466891 1.095717 9.140344 7.641260 8.493241 6.031292 5.938147 5.945851 7.062526 6.692005 5.346211 8.823925 9.453948 8.092507 4.347546 4.345929 2.514164 2.514014 9.735491 7.053655 0.000000 4.998764 5.806788 6.036981 7.146076 6.746982 7.643586 4.686354 7.072293 8.953608 7.054889 3.446052 9.649499 7.913627 2.175027 3.920116 9.186423 1.095573 3.440562 2.180372 5.159393 8.059573 6.954258 6.256862 7.710828 7.090335 7.353727 7.143335 7.916286 9.559436 6.103957 10.688930 7.748479 2.518007 5.015562 9.934612 0.000000 5.665015 5.212123 4.996963 5.104698 6.309381 5.284860 4.740334 6.583568 6.651148 4.421999 3.448097 7.222333 5.235322 3.920989 2.176331 6.617034 3.441331 1.095872 2.180382 4.158447 6.127117 4.463696 6.556454 7.184420 6.436036 7.357966 6.799882 6.883898 7.424975 3.340230 8.313873 5.009466 5.014858 2.502032 7.361554 4.347923 0.000000 6.110223 6.307365 6.227774 6.853742 7.245488 7.057578 5.443250 7.726534 8.407506 6.141726 3.935957 8.914088 6.812161 3.442568 3.442557 8.206964 2.181879 2.180920 1.095743 5.227381 7.897008 6.441520 7.115453 8.251374 7.383600 8.273120 7.881092 8.312168 9.192501 5.077395 9.999326 6.418385 4.354304 4.345505 8.855323 2.513198 2.513444 0.000000 C17H19NO 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 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:5,8,16,19,12,13,17,18,9,10,14,15,4,3,6,11,7,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:38O1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s2;s6;s6;s7;s9;s10;s11;s11;s12s13;s14;s15;s17s18;s3;s4;s4;s5;s5;s5;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5468888 0.2402343 0.1805658 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= 11628 NPrTT= 59109 LenC2= 10479 LenP2D= 33830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.75D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.781096839458 -787.709895447003 0.071201392455 -787.948854989841 -0.238959542838 -788.013768341901 -0.064913352060 -788.121878338227 -0.108109996326 -788.130073845193 -0.008195506966 -788.131569594122 -0.001495748928 -788.131736544787 -0.000166950665 -788.131749178944 -0.000012634157 -788.131890723257 -0.000141544313 -788.131890550690 0.000000172567 -788.131890998594 -0.000000447903 -788.131891143933 -0.000000145340 -788.131891202527 -0.000000058593 -788.131891204492 -0.000000001965 -788.131891204665 -0.000000000172 -788.131891204708 -0.000000000043 -788.131891205 17 7.839858707968e+02 -4.529192144104e+03 1.608367679683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790224. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.11D+02 7.65D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.40D+02 2.23D+00. 114 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.10D-01 5.88D-02. 114 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.38D-04 7.98D-04. 69 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.08D-08 1.62D-05. 5 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.59D-12 1.15D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 9.13D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 533 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.694 4.704 217.297 7.817 3.558 119.394 392.072 2.149 419.940 24.925 10.411 214.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3265.800S 2018-04-10T16:09:24.000+02:00 -18.72496 -14.02940 -9.99296 -9.94866 -9.92294 -9.92124 -9.91962 -9.91641 -9.91527 -9.91493 -9.91292 -9.91151 -9.91130 -9.91122 -9.91013 -9.90945 -9.90924 -9.90859 -9.89153 -0.93799 -0.84974 -0.78361 -0.78298 -0.72588 -0.69625 -0.68229 -0.67981 -0.67821 -0.63921 -0.62427 -0.57326 -0.55632 -0.55252 -0.54902 -0.52455 -0.49767 -0.47813 -0.46241 -0.44237 -0.42519 -0.41855 -0.41595 -0.41022 -0.39933 -0.39467 -0.38473 -0.38048 -0.37690 -0.36658 -0.36416 -0.35433 -0.35104 -0.34018 -0.33236 -0.32752 -0.31941 -0.31551 -0.30921 -0.30809 -0.30427 -0.30159 -0.29637 -0.23504 -0.23317 -0.23086 -0.22563 -0.20355 -0.19078 -0.06334 -0.04513 -0.04454 -0.04167 -0.00216 0.06816 0.07549 0.07971 0.08302 0.09222 0.10030 0.10488 0.10739 0.11494 0.11934 0.12410 0.12968 0.13447 0.13473 0.13780 0.14450 0.14786 0.15095 0.15686 0.16307 0.16564 0.18110 0.19091 0.20153 0.20371 0.20838 0.21316 0.21721 0.22367 0.22573 0.23643 0.24276 0.26069 0.26381 0.26596 0.26998 0.27275 0.28089 0.28646 0.28866 0.29841 0.30340 0.30575 0.31919 0.32930 0.33698 0.34064 0.34688 0.35398 0.35771 0.36520 0.36717 0.37328 0.37536 0.37975 0.38365 0.38945 0.39439 0.40117 0.40437 0.40683 0.40907 0.41319 0.42164 0.42539 0.43565 0.44728 0.45197 0.46117 0.46353 0.47572 0.48304 0.48963 0.50225 0.50491 0.52113 0.53693 0.53974 0.54929 0.57185 0.59577 0.60865 0.61639 0.62532 0.62902 0.63219 0.64165 0.66139 0.67645 0.68831 0.71490 0.71838 0.72839 0.74597 0.76247 0.81206 0.83385 0.86382 0.88643 0.89460 0.90062 0.90755 0.91400 0.93278 0.95024 0.96264 0.97020 0.98971 0.99518 1.01334 1.02392 1.03608 1.05830 1.06648 1.08529 1.08861 1.11401 1.11553 1.13513 1.14019 1.16656 1.17203 1.18505 1.20540 1.22684 1.24384 1.27861 1.28853 1.31350 1.34654 1.37870 1.43489 1.48890 1.49687 1.51024 1.70311 22.29669 22.32549 22.50807 22.51190 22.54948 22.55230 22.55437 22.57802 22.59135 22.63382 22.64907 22.65263 22.67571 22.67923 22.68600 22.77212 22.77847 31.51986 41.57218 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 35 36 37 38 O N 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 H H H H H H H -0.280662 -0.140653 -0.054944 -0.584199 -0.720834 0.518872 0.105464 -0.633595 -0.441093 -0.378557 0.275502 -0.226416 -0.240698 -0.376597 -0.336962 -0.243286 -0.223299 -0.243056 -0.232514 0.264541 0.211820 0.218237 0.229956 0.215128 0.245056 0.236181 0.269580 0.218234 0.230890 0.239258 0.225847 0.225788 0.263352 0.241018 0.229510 0.230599 0.231434 0.231096 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 O N C C C C C C C C C C C C C C C C C -0.280662 -0.140653 0.209597 -0.154142 -0.030694 0.518872 0.105464 0.090399 -0.210202 -0.139299 0.275502 -0.000569 -0.014910 -0.113245 -0.095943 -0.013776 0.007300 -0.011622 -0.001418 0.00000 -1.44963618e+00 5.75822164e-01 2.72787804e-01 2.23693762e+02 4.70440068e+00 2.17297450e+02 7.81684820e+00 3.55828407e+00 1.19394048e+02 -8.8887 -7.0847 -2.8383 -0.0004 0.0005 0.0007 23.7218 28.1153 38.0119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3726 27.9226 37.8308 44.7255 65.0689 72.7535 92.0121 96.5350 159.1650 205.5254 213.6370 233.0611 238.5517 276.8088 326.9130 349.1234 364.1662 382.7225 403.4680 403.8064 417.9985 466.4106 511.4778 554.7889 568.4722 613.7209 617.4083 646.5951 690.1529 704.7414 706.1046 714.0170 752.9851 785.6649 823.4033 850.6206 854.6265 857.8352 887.5540 904.1900 921.2497 932.7041 975.8779 978.9248 989.5682 989.9334 994.1233 998.2563 1000.5524 1022.8937 1027.0730 1049.7125 1061.8727 1080.7018 1094.6549 1113.3096 1120.9804 1170.5956 1172.5067 1172.7200 1185.8166 1189.1675 1211.6757 1215.5925 1233.9599 1283.3934 1313.6578 1321.0939 1330.3667 1345.4640 1377.9843 1380.9865 1384.3280 1393.3423 1421.8259 1430.9197 1440.1994 1460.2412 1466.4811 1474.0038 1478.2713 1479.6386 1484.6866 1496.6741 1550.5616 1587.7645 1592.0863 1608.3369 1614.1909 2981.0116 2985.9644 2988.4014 3038.0835 3054.2639 3067.2949 3086.5045 3093.0572 3113.8412 3116.4873 3121.2769 3123.7269 3132.1962 3133.5767 3143.8618 3144.8186 3155.3507 3162.8156 3168.0157 4.4352 4.0983 3.9590 2.9032 2.0310 1.8642 3.4150 4.6986 3.0995 4.3591 4.5795 1.9677 1.5671 2.6042 4.7002 2.7375 2.6587 3.8223 2.8477 2.8150 3.8276 3.5052 2.9599 3.8819 5.1422 6.4281 6.3445 4.9007 4.7894 2.1036 1.6056 3.0076 1.9352 2.2728 3.4128 1.9177 1.4021 1.3452 1.7105 2.0286 1.5042 1.4755 1.3896 1.3861 5.5779 6.1255 1.3563 1.3625 1.8436 2.3653 2.2016 1.6700 1.9253 1.6231 1.7483 1.4998 1.8915 2.1119 1.0622 1.1398 1.1408 1.1234 2.1271 1.7549 3.2066 1.5190 1.3350 1.3208 1.5675 1.5333 8.0786 5.1949 1.2929 1.6948 1.2880 2.1480 2.0861 1.0879 1.1095 1.0590 1.2450 1.8711 2.0740 1.0966 6.5710 6.2431 5.9717 6.0777 6.1277 1.0386 1.0465 1.0485 1.0945 1.0921 1.0956 1.0988 1.0996 1.0874 1.0871 1.0994 1.0849 1.0905 1.0877 1.0956 1.0928 1.0961 1.1014 1.1009 0.0014 0.0019 0.0033 0.0034 0.0051 0.0058 0.0170 0.0258 0.0463 0.1085 0.1231 0.0630 0.0525 0.1176 0.2960 0.1966 0.2077 0.3299 0.2731 0.2704 0.3940 0.4493 0.4562 0.7040 0.9791 1.4265 1.4249 1.2072 1.3441 0.6156 0.4717 0.9034 0.6465 0.8266 1.3633 0.8175 0.6034 0.5832 0.7939 0.9772 0.7522 0.7563 0.7797 0.7826 3.2182 3.5367 0.7898 0.8000 1.0874 1.4581 1.3683 1.0842 1.2790 1.1169 1.2343 1.0953 1.4004 1.7051 0.8604 0.9236 0.9451 0.9360 1.8399 1.5278 2.8767 1.4741 1.3574 1.3582 1.6345 1.6354 9.0380 5.8372 1.4598 1.9386 1.5341 2.5913 2.5493 1.3668 1.4059 1.3556 1.6029 2.4136 2.6936 1.4473 9.3081 9.2731 8.9182 9.2628 9.4071 5.4380 5.4972 5.5170 5.9520 6.0025 6.0733 6.1673 6.1984 6.2118 6.2211 6.3107 6.2369 6.3032 6.2929 6.3801 6.3679 6.4296 6.4915 6.5101 0.1515 0.0843 0.5945 2.0028 0.1006 1.8629 0.4198 1.5737 0.1891 1.9636 0.8352 0.3436 2.2377 1.8826 0.4868 0.6754 8.2657 8.4488 0.2349 0.0012 5.7132 8.1207 15.5574 8.3343 2.1781 0.1190 0.6768 14.4743 5.5101 30.1062 103.2749 11.1221 37.1162 41.1275 5.9099 1.1029 0.2509 2.5619 0.9296 2.8631 1.9848 7.6843 0.0358 1.8140 0.2003 0.0974 0.0129 0.3776 1.8712 23.8747 6.8095 5.9308 96.6657 7.4002 3.1339 6.8895 41.2031 28.0842 0.4167 3.5994 1.0397 0.7919 2.6600 1.0606 26.8611 80.5332 0.5620 1.3765 68.8682 46.5297 0.3320 2.6099 15.2272 74.8169 73.3918 7.2354 3.4560 9.9725 3.5996 7.6078 15.4600 12.1453 18.3010 2.3311 259.3944 14.6281 1.4947 2.1147 7.2750 29.2539 37.9868 29.1756 14.2911 12.2132 29.1007 31.4055 28.5397 8.1411 7.8395 5.1639 1.1822 7.8702 2.8985 44.9357 20.7368 22.5179 25.2770 17.0822 8 7 6 6 6 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