Gaussian 09 GINC-KIMIK2072 CBGUSER 000235066 EM64L-G09RevD.01 17-Dec-2017 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 293.6177999999998 0 1 AuxInfo=1/0/N:10,11,19,20,17,8,18,14,7,16,21,9,15,13,12,1,6,5,2,4,3/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,13.3,14.3,15.3,18.1,20.1/rA:41ClOOO1O1NCCCCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s7;s7;s2s4s9;s5s6;s3s13;s3;s15;s15;s16;s16;s17;s1s18s20;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s2;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30509.inp" -scrdir="/scratch/" chk=000235066.chk nprocshared=4 mem=3GB #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 000235066 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 35 16 16 16 16 14 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 1 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 3 0 0 0 0 2 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 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 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 R40 R41 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 12 35 14 15 12 13 9 13 32 8 10 11 22 9 23 24 12 25 26 27 28 29 30 31 14 33 34 16 17 18 19 20 36 21 37 38 39 40 21 41 1.725 1.377 0.9952 1.4391 1.392 1.2046 1.2188 1.4768 1.389 1.0236 1.5456 1.5303 1.532 1.1221 1.5377 1.1109 1.1082 1.5328 1.1369 1.0946 1.0987 1.0962 1.0985 1.0953 1.0958 1.5294 1.1063 1.1113 1.4204 1.3957 1.3959 1.4898 1.4006 1.0885 1.4009 1.0911 1.0988 1.1002 1.1022 1.3927 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 12 14 9 9 13 8 8 8 10 10 11 7 7 7 9 9 23 6 6 6 8 8 12 7 7 7 26 26 27 7 7 7 29 29 30 2 2 4 5 5 6 3 3 3 13 13 33 3 3 16 15 15 18 15 15 20 16 16 21 16 16 16 38 38 39 17 17 21 1 1 18 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 35 15 13 32 32 10 11 22 11 22 22 9 23 24 23 24 24 8 12 25 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 9 9 6 14 14 13 33 34 33 34 34 16 17 17 18 19 19 20 36 36 21 37 37 38 39 40 39 40 40 21 41 41 18 20 20 112.8004 118.2261 121.1253 117.1987 121.534 112.0879 111.2834 106.4174 111.024 107.8171 107.9536 113.8153 108.3762 109.7709 108.8096 110.3103 105.3914 111.2548 108.0934 109.1081 110.6054 109.9231 107.7646 111.9658 112.3623 111.0799 107.4008 107.2363 106.4818 111.9765 111.7725 111.2682 107.1235 106.9297 107.4959 120.1735 110.6258 129.2007 122.5773 121.5939 115.814 112.6682 111.5825 101.7844 110.8362 110.5151 109.0737 112.774 124.8231 122.3912 117.7702 120.9691 121.2587 118.9712 121.7449 119.2833 119.6412 120.2381 120.1205 112.0152 111.0756 111.9062 107.4571 107.1236 106.9885 118.9575 120.1963 120.846 118.6452 119.0867 122.2681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 35 35 15 15 15 14 14 13 13 13 32 32 32 9 9 32 32 10 10 10 11 11 11 22 22 22 8 8 8 11 11 11 22 22 22 8 8 8 10 10 10 22 22 22 7 7 7 23 23 23 24 24 24 6 6 8 8 25 25 5 5 5 6 6 6 3 3 17 17 3 3 16 16 15 15 19 19 15 15 15 18 18 18 15 15 36 36 16 16 37 37 17 17 41 41 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 12 12 14 14 14 15 15 9 9 9 9 9 9 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 9 13 33 34 16 17 8 12 25 8 12 25 5 14 5 14 9 23 24 9 23 24 9 23 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 12 25 6 12 25 6 12 25 2 4 2 4 2 4 3 33 34 3 33 34 18 19 18 19 20 36 20 36 21 37 21 37 38 39 40 38 39 40 21 41 21 41 1 20 1 20 1 18 1 18 -1.8521 178.1521 -80.3003 45.1329 161.3337 -170.5499 10.6728 121.5989 -116.7769 0.1522 -62.6685 58.9557 175.8847 -3.0824 178.3002 -178.6289 2.7537 -64.2329 174.5694 59.9494 60.7685 -60.4291 -175.0491 178.1331 56.9354 -57.6846 -51.8327 69.1391 -171.6934 -176.9771 -56.0053 63.1622 64.963 -174.0651 -54.8976 -61.9411 58.2626 178.4521 63.6539 -176.1423 -55.9528 -178.369 -58.1653 62.0242 -154.8153 85.0352 -33.8453 -33.8595 -154.009 87.1105 81.2937 -38.8558 -157.7363 -51.356 128.6488 70.6685 -109.3267 -169.1504 10.8543 164.349 38.5119 -82.535 -17.0188 -142.856 96.0972 -178.5678 0.9339 0.2436 179.7453 178.5242 -1.1826 -0.1408 -179.8476 -0.1579 179.9813 -179.6581 0.4811 138.2735 -101.5539 17.9487 -42.2423 77.9303 -162.5671 -0.0473 -179.922 179.6669 -0.2078 179.954 -0.0236 -0.185 179.8374 -179.8475 0.13 0.0264 -179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 246 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 12490 LenP2D= 39078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.19D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00155 0.00255 0.00335 0.00371 0.00414 0.00555 0.00640 0.01116 0.01357 0.01541 0.01952 0.01968 0.01990 0.02044 0.02096 0.02109 0.02113 0.02126 0.02134 0.02150 0.02658 0.02782 0.03196 0.03576 0.04291 0.04637 0.04753 0.04840 0.05065 0.05315 0.05502 0.05547 0.05615 0.05682 0.05856 0.06570 0.07195 0.07354 0.07445 0.09029 0.11936 0.12769 0.14516 0.14914 0.15601 0.15931 0.15993 0.15997 0.16000 0.16002 0.16005 0.16010 0.16042 0.16044 0.16060 0.16106 0.16226 0.17554 0.17984 0.18558 0.19783 0.21542 0.22032 0.22432 0.23624 0.24397 0.24566 0.24820 0.24882 0.25006 0.25047 0.25680 0.26390 0.27380 0.27969 0.29093 0.29162 0.29457 0.29707 0.29979 0.30411 0.31271 0.31760 0.32516 0.32555 0.32901 0.33169 0.33189 0.33442 0.33456 0.33724 0.33826 0.33997 0.34136 0.34191 0.34255 0.34480 0.34546 0.34729 0.34846 0.35163 0.36606 0.40180 0.41227 0.41925 0.43762 0.44587 0.46032 0.46271 0.46607 0.46981 0.48533 0.48837 0.50002 0.87719 1.00678 RFO step: Lambda=-6.78728126D-08. 1 2 3 0.00194379 0.00000185 0.00000000 0.00000077 0.00000004 0.00000004 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 R40 R41 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 A67 A68 A69 A70 A71 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 D93 D94 D95 3.45157 2.65865 1.87995 2.77603 2.67923 2.35530 2.39951 2.78662 2.59418 1.93610 2.94390 2.92814 2.92676 2.09906 2.95857 2.09215 2.09303 2.87898 2.08425 2.09138 2.08561 2.08995 2.08957 2.09050 2.08884 2.91054 2.08810 2.08525 2.69335 2.67108 2.67104 2.86161 2.67262 2.06689 2.66383 2.06810 2.08393 2.08976 2.08807 2.65316 2.06602 1.91584 2.05987 2.11920 2.07537 2.08861 1.98587 1.96171 1.82634 1.94308 1.86348 1.87302 2.05764 1.89109 1.91805 1.81861 1.89454 1.87404 1.92416 1.90774 1.87750 1.97707 1.89453 1.87970 1.94186 1.95347 1.92288 1.89288 1.87876 1.87103 1.94084 1.94583 1.92773 1.89005 1.87360 1.88323 2.13319 1.93793 2.21196 2.16942 2.10458 2.00864 1.99303 1.95237 1.82737 1.89703 1.89584 1.89440 1.99947 2.16213 2.12158 2.05763 2.10344 2.12212 2.09050 2.12154 2.07105 2.09890 2.08749 2.09677 1.93826 1.94245 1.93676 1.89175 1.89703 1.85484 2.07200 2.10187 2.10930 2.07620 2.08122 2.12576 -0.01503 3.14090 -1.43221 0.73153 2.77975 -2.97404 0.17160 1.56919 -2.52996 -0.49370 -1.57042 0.61361 2.64987 -0.01463 -3.12076 3.12497 0.01885 -1.42280 2.80258 0.75982 0.80602 -1.25179 2.98863 2.83287 0.77506 -1.26771 -0.89494 1.22594 -2.97720 -3.13333 -1.01245 1.06759 1.11073 -3.05158 -0.97154 -1.25271 0.85851 2.95216 0.99857 3.10980 -1.07974 3.03188 -1.14008 0.95357 -3.00175 1.13748 -0.94935 -0.90576 -3.04971 1.14664 1.08728 -1.05667 3.13968 -0.71897 2.43776 1.43404 -1.69242 -2.75383 0.40289 2.87367 0.68051 -1.37759 -0.30196 -2.49511 1.72997 -3.13724 0.00781 0.00041 -3.13773 3.13884 0.01195 0.00157 -3.12532 -0.00176 -3.13666 3.13633 0.00143 3.08671 -1.08718 0.97458 -0.05130 2.05800 -2.16343 -0.00215 -3.13811 3.12516 -0.01080 -3.14057 0.00119 -0.00570 3.13605 -3.14062 0.00080 -0.00468 3.13674 -0.00003 -0.00004 0.00000 -0.00002 -0.00001 0.00006 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00005 0.00000 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 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0.00003 0.00005 0.00001 0.00006 -0.00007 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00007 -0.00009 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00009 -0.00014 -0.00023 -0.00027 -0.00024 0.00031 0.00050 0.00106 0.00093 0.00095 0.00099 0.00085 0.00088 -0.00014 -0.00020 -0.00007 -0.00013 -0.00025 -0.00017 -0.00018 -0.00031 -0.00022 -0.00023 -0.00027 -0.00019 -0.00019 -0.00036 -0.00035 -0.00040 -0.00027 -0.00027 -0.00032 -0.00026 -0.00025 -0.00030 0.00002 0.00002 0.00003 -0.00008 -0.00007 -0.00006 -0.00010 -0.00010 -0.00008 -0.00010 0.00002 -0.00001 -0.00019 -0.00006 -0.00010 -0.00015 -0.00002 -0.00006 0.00027 0.00022 0.00020 0.00016 0.00025 0.00020 0.00040 0.00041 0.00048 0.00046 0.00046 0.00053 0.00011 0.00015 -0.00007 -0.00004 -0.00010 -0.00007 0.00011 0.00014 -0.00001 -0.00005 -0.00005 -0.00009 0.00130 0.00140 0.00145 0.00134 0.00144 0.00149 -0.00005 -0.00004 -0.00009 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0.00004 -0.00003 0.00005 -0.00003 -0.00024 -0.00013 -0.00062 -0.00074 -0.00058 0.00049 0.00052 0.00140 0.00139 0.00121 0.00196 0.00195 0.00177 0.00003 0.00015 -0.00054 -0.00042 -0.00113 -0.00110 -0.00131 -0.00110 -0.00107 -0.00128 -0.00096 -0.00093 -0.00114 -0.00112 -0.00102 -0.00118 -0.00108 -0.00098 -0.00113 -0.00112 -0.00102 -0.00118 0.00065 0.00067 0.00054 0.00046 0.00047 0.00034 0.00042 0.00043 0.00031 -0.00084 -0.00074 -0.00068 -0.00072 -0.00062 -0.00056 -0.00070 -0.00060 -0.00054 -0.00068 -0.00056 -0.00060 -0.00049 -0.00058 -0.00046 0.00079 0.00085 0.00092 0.00068 0.00074 0.00081 -0.00003 0.00013 -0.00006 0.00010 0.00005 0.00016 0.00008 0.00020 -0.00002 -0.00001 -0.00018 -0.00018 0.00188 0.00190 0.00190 0.00204 0.00207 0.00206 -0.00003 -0.00001 -0.00014 -0.00012 0.00002 0.00007 0.00002 0.00007 0.00000 -0.00004 -0.00002 -0.00007 3.45143 2.65858 1.87997 2.77595 2.67922 2.35539 2.39954 2.78646 2.59415 1.93614 2.94386 2.92817 2.92667 2.09909 2.95873 2.09214 2.09301 2.87884 2.08428 2.09132 2.08560 2.08993 2.08952 2.09047 2.08881 2.91059 2.08808 2.08526 2.69337 2.67106 2.67100 2.86166 2.67262 2.06689 2.66381 2.06809 2.08392 2.08972 2.08806 2.65315 2.06601 1.91563 2.05988 2.11940 2.07553 2.08825 1.98561 1.96173 1.82651 1.94326 1.86336 1.87304 2.05738 1.89132 1.91810 1.81857 1.89452 1.87408 1.92431 1.90758 1.87753 1.97707 1.89460 1.87961 1.94175 1.95363 1.92284 1.89293 1.87888 1.87084 1.94100 1.94570 1.92765 1.89005 1.87364 1.88324 2.13321 1.93791 2.21196 2.16957 2.10441 2.00866 1.99300 1.95239 1.82754 1.89693 1.89573 1.89444 1.99956 2.16207 2.12154 2.05765 2.10341 2.12213 2.09051 2.12156 2.07102 2.09891 2.08749 2.09676 1.93824 1.94244 1.93668 1.89179 1.89707 1.85488 2.07202 2.10181 2.10934 2.07617 2.08128 2.12573 -0.01527 3.14077 -1.43283 0.73079 2.77916 -2.97356 0.17211 1.57059 -2.52857 -0.49248 -1.56847 0.61556 2.65165 -0.01460 -3.12061 3.12443 0.01843 -1.42393 2.80148 0.75850 0.80492 -1.25285 2.98735 2.83190 0.77413 -1.26885 -0.89606 1.22492 -2.97838 -3.13440 -1.01343 1.06646 1.10960 -3.05261 -0.97272 -1.25206 0.85918 2.95270 0.99903 3.11027 -1.07940 3.03230 -1.13965 0.95388 -3.00259 1.13675 -0.95003 -0.90648 -3.05033 1.14608 1.08658 -1.05727 3.13914 -0.71964 2.43720 1.43344 -1.69291 -2.75441 0.40243 2.87445 0.68137 -1.37667 -0.30128 -2.49437 1.73078 -3.13727 0.00794 0.00035 -3.13763 3.13889 0.01212 0.00165 -3.12512 -0.00178 -3.13668 3.13615 0.00126 3.08859 -1.08528 0.97647 -0.04925 2.06007 -2.16137 -0.00218 -3.13812 3.12502 -0.01092 -3.14054 0.00126 -0.00568 3.13612 -3.14062 0.00076 -0.00471 3.13667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000012 0.009912 0.001944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.760957e-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 R40 R41 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 12 35 14 15 12 13 9 13 32 8 10 11 22 9 23 24 12 25 26 27 28 29 30 31 14 33 34 16 17 18 19 20 36 21 37 38 39 40 21 41 1.8265 1.4069 0.9948 1.469 1.4178 1.2464 1.2698 1.4746 1.3728 1.0245 1.5578 1.5495 1.5488 1.1108 1.5656 1.1071 1.1076 1.5235 1.1029 1.1067 1.1037 1.106 1.1058 1.1062 1.1054 1.5402 1.105 1.1035 1.4253 1.4135 1.4135 1.5143 1.4143 1.0938 1.4096 1.0944 1.1028 1.1059 1.105 1.404 1.0933 -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 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 A67 A68 A69 A70 A71 12 14 9 9 13 8 8 8 10 10 11 7 7 7 9 9 23 6 6 6 8 8 12 7 7 7 26 26 27 7 7 7 29 29 30 2 2 4 5 5 6 3 3 3 13 13 33 3 3 16 15 15 18 15 15 20 16 16 21 16 16 16 38 38 39 17 17 21 1 1 18 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 35 15 13 32 32 10 11 22 11 22 22 9 23 24 23 24 24 8 12 25 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 9 9 6 14 14 13 33 34 33 34 34 16 17 17 18 19 19 20 36 36 21 37 37 38 39 40 39 40 40 21 41 41 18 20 20 109.7695 118.0219 121.4213 118.91 119.6686 113.7822 112.3977 104.6414 111.3306 106.7697 107.3164 117.8938 108.3515 109.896 104.1984 108.549 107.3747 110.2464 109.3055 107.5729 113.2777 108.5488 107.6989 111.2603 111.9258 110.173 108.4539 107.6451 107.202 111.2017 111.4877 110.4507 108.2921 107.3491 107.9012 122.2229 111.0352 126.7361 124.2986 120.5835 115.0865 114.192 111.8624 104.7004 108.6916 108.6236 108.541 114.5613 123.8809 121.5573 117.8933 120.5181 121.5882 119.7769 121.5552 118.6627 120.2582 119.6045 120.1363 111.0543 111.2939 110.9682 108.3892 108.6919 106.2746 118.717 120.4281 120.8541 118.9577 119.2453 121.7971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 35 35 15 15 15 14 14 13 13 13 32 32 32 9 9 32 32 10 10 10 11 11 11 22 22 22 8 8 8 11 11 11 22 22 22 8 8 8 10 10 10 22 22 22 7 7 7 23 23 23 24 24 24 6 6 8 8 25 25 5 5 5 6 6 6 3 3 17 17 3 3 16 16 15 15 19 19 15 15 15 18 18 18 15 15 36 36 16 16 37 37 17 17 41 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 12 12 14 14 14 15 15 9 9 9 9 9 9 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 9 13 33 34 16 17 8 12 25 8 12 25 5 14 5 14 9 23 24 9 23 24 9 23 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 12 25 6 12 25 6 12 25 2 4 2 4 2 4 3 33 34 3 33 34 18 19 18 19 20 36 20 36 21 37 21 37 38 39 40 38 39 40 21 41 21 41 1 20 1 20 1 18 1 -0.861 179.9602 -82.0597 41.9138 159.2677 -170.4002 9.8318 89.9081 -144.9558 -28.2868 -89.9786 35.1574 151.8264 -0.8382 -178.8061 179.0477 1.0798 -81.5203 160.5762 43.5342 46.1814 -71.722 171.2359 162.3113 44.4079 -72.6342 -51.276 70.2412 -170.5811 -179.5263 -58.0091 61.1686 63.6399 -174.8429 -55.6652 -71.7752 49.1889 169.1462 57.2141 178.1781 -61.8646 173.7141 -65.3218 54.6355 -171.9878 65.173 -54.394 -51.896 -174.7353 65.6977 62.2964 -60.5428 179.8902 -41.1938 139.6732 82.1645 -96.9686 -157.7829 23.084 164.6489 38.9906 -78.9301 -17.301 -142.9593 99.12 -179.7508 0.4472 0.0232 -179.7788 179.8422 0.6849 0.0898 -179.0676 -0.1011 -179.7177 179.6987 0.0821 176.8555 -62.2909 55.8391 -2.9391 117.9146 -123.9555 -0.1231 -179.8006 179.0586 -0.6189 -179.9413 0.0682 -0.3267 179.6827 -179.9445 0.046 -0.2684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.29153 1.13243 0.85926 0.97040 0.83622 1.20323 1.06454 1.14721 0.40632 0.20711 0.39718 1.15916 0.83114 0.82153 0.73129 1.04402 1.00178 1.06413 0.26326 0.17777 0.30971 1.17434 0.81419 0.72535 0.54222 0.87567 0.86830 0.86668 0.11276 0.04270 0.00227 1.17430 0.81414 0.72427 0.64762 0.84323 0.89190 0.92662 0.04549 0.15776 0.23917 1.17431 0.81404 0.72873 0.61882 0.83846 0.95357 0.81720 -0.00281 0.15350 0.01983 1.17421 0.81431 0.72401 0.69731 0.93338 0.92223 0.87349 0.23785 0.22996 0.12475 1.17422 0.81432 0.72563 0.68951 0.92575 0.88947 0.90763 0.22336 0.16408 0.20025 1.17461 0.81381 0.81219 0.21711 0.73329 0.79209 0.93013 0.16474 0.06910 0.11222 1.17448 0.81409 0.79290 0.23507 0.84032 0.86792 0.80716 0.10381 0.05669 0.12839 1.17436 0.81403 0.74598 0.66662 0.93215 0.77898 0.90482 0.15844 0.10533 0.17328 1.17439 0.81387 0.77256 0.31228 0.80524 0.96617 0.78636 0.14759 -0.03514 0.04699 1.17434 0.81393 0.75663 0.37719 0.82751 0.90215 0.87573 0.09580 -0.11484 -0.03028 1.17428 0.81409 0.74951 0.50204 0.84738 0.93320 0.87640 0.16214 0.13901 0.11210 1.17433 0.81399 0.74915 0.53086 0.83572 0.92937 0.87321 0.16751 0.15383 0.09264 1.17414 0.81432 0.72260 0.72000 0.92951 0.89383 0.93199 0.22326 0.17416 0.23136 1.17434 0.81406 0.74940 0.53195 0.82839 0.92601 0.87871 0.15983 0.04588 0.13158 1.17435 0.81399 0.75134 0.61227 0.83013 0.96350 0.81299 0.14850 0.01892 0.04632 0.51278 0.28907 0.51011 0.26666 0.51264 0.25205 0.49193 0.23650 0.51634 0.27395 0.51207 0.23854 0.51491 0.26628 0.51532 0.26605 0.51526 0.26318 0.51426 0.26624 0.48347 0.15934 0.50783 0.24841 0.50701 0.23525 0.46804 0.14393 0.51568 0.21832 0.51407 0.22358 0.51104 0.25946 0.50921 0.25379 0.50627 0.23151 0.51300 0.22873 -1.6614 -3.5328 -1.1191 4.0612 -132.8143 -137.7996 -133.3290 2.2898 -4.4990 1.0161 1.8333 -3.1520 1.3187 2.2898 -4.4990 1.0161 -264.4689 -126.4145 -34.5386 -34.9898 -4.0874 -37.3357 -65.1670 -48.5903 4.2001 10.8974 -7771.6675 -2125.4908 -2035.6667 1279.5654 -514.7178 1223.2804 171.2117 -460.4400 110.0739 -1509.6420 -1680.3490 -792.8451 62.3182 -126.2760 490.8731 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 0 0 0 293.6177999999998 AuxInfo=1/0/N:10,11,19,20,17,8,18,14,7,16,21,9,15,13,12,1,6,5,2,4,3/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,13.3,14.3,15.3,18.1,20.1/rA:41ClOOO1O1NCCCCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s7;s7;s2s4s9;s5s6;s3s13;s3;s15;s15;s16;s16;s17;s1s18s20;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s2;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.178997 0.000000 6.031950 4.405333 0.000000 7.762154 2.324396 5.853930 0.000000 8.112026 4.903972 3.686443 4.977968 0.000000 7.238225 2.690929 2.753459 3.557010 2.336952 0.000000 10.619859 4.115586 6.599917 3.619284 4.618027 3.930504 0.000000 9.488665 3.207087 5.074943 3.428319 3.522740 2.494695 1.557845 0.000000 8.023003 2.416423 4.212976 2.479109 2.864772 1.474618 2.675835 1.565609 0.000000 10.864389 3.972809 7.357351 3.420918 5.900453 4.750287 1.549502 2.602824 3.441601 0.000000 10.709148 4.900372 7.135003 3.707798 4.496944 4.415425 1.548773 2.581522 3.085161 2.558422 0.000000 7.538388 1.406899 4.786616 1.246373 4.209120 2.445604 3.259724 2.580186 1.523492 3.333658 3.705102 0.000000 7.353363 4.040266 2.526771 4.637342 1.269767 1.372780 4.685670 3.314916 2.483886 5.770116 4.909851 3.668122 0.000000 6.910836 4.841791 1.469013 5.862984 2.444297 2.459600 6.078570 4.608856 3.853400 7.098014 6.426221 4.829510 1.540194 0.000000 4.617320 4.517888 1.417788 5.787445 4.332874 3.368056 7.269662 5.831868 4.672360 7.892306 7.659934 4.909685 3.272109 2.474895 0.000000 4.121181 4.921198 2.391939 6.467627 5.707267 4.432009 8.199428 6.767016 5.662299 8.627953 8.728214 5.623334 4.577991 3.737524 1.425258 0.000000 4.109436 4.855503 2.498476 5.557838 4.102379 3.610883 7.359915 6.060702 4.697131 8.034792 7.466256 4.907806 3.341884 2.906237 1.413476 2.477485 0.000000 2.795763 5.575495 3.688535 6.874025 6.645333 5.430518 9.098608 7.758497 6.505946 9.420400 9.511017 6.237529 5.611134 4.900321 2.431898 1.413455 2.826610 0.000000 5.345787 5.238678 2.783621 7.156228 6.408689 4.933260 8.498469 7.022427 6.189463 8.858382 9.257789 6.181601 5.189595 4.239171 2.552732 1.514298 3.860457 2.556028 0.000000 2.795162 5.529490 3.772030 6.043644 5.352729 4.801609 8.364254 7.164802 5.703564 8.892673 8.385489 5.617541 4.677974 4.317330 2.446161 2.861789 1.414292 2.458439 4.375988 0.000000 1.826492 5.841653 4.206122 6.673194 6.484585 5.570845 9.161371 7.921134 6.512295 9.531582 9.346746 6.225719 5.638011 5.116077 2.790859 2.448044 2.424783 1.409637 3.846605 1.403994 0.000000 11.546527 4.994502 7.120414 4.720935 5.061728 4.593629 1.110772 2.129667 3.537446 2.151270 2.157921 4.281108 5.202598 6.512178 7.945737 8.887043 8.128312 9.882990 9.065940 9.219709 10.020771 0.000000 9.810759 4.072527 4.932239 4.350285 2.962052 2.596922 2.176838 1.107116 2.127706 3.511750 2.905784 3.471568 2.962036 4.203695 5.858035 6.911396 6.095473 7.997748 7.149589 7.318545 8.161954 2.330119 0.000000 9.574512 2.947561 4.998704 3.808350 4.234317 2.749971 2.197272 1.107583 2.186577 2.739655 3.529600 2.822459 3.744698 4.785643 5.829754 6.581880 6.294052 7.634540 6.614448 7.398696 7.983853 2.545608 1.784598 0.000000 8.140688 3.312184 4.694441 2.636874 2.497419 2.091186 2.882741 2.183167 1.102938 3.829258 2.700121 2.135223 2.583705 4.088671 5.037978 6.168373 4.766472 6.910536 6.882903 5.715558 6.704183 3.757217 2.471642 3.088590 0.000000 10.985157 3.853197 7.277384 3.920557 6.302981 4.877737 2.206670 2.812076 3.781047 1.106710 3.527313 3.609175 5.989233 7.167331 7.885904 8.490763 8.215208 9.342821 8.537507 9.103001 9.613737 2.525773 3.721268 2.492754 4.419178 0.000000 10.154897 3.471329 7.239717 2.530749 5.949628 4.649670 2.212723 2.966623 3.286642 1.103656 2.817802 2.746596 5.756875 7.091043 7.580789 8.263047 7.619334 8.915577 8.611761 8.335712 8.940322 3.091316 3.993884 3.165527 3.624359 1.793356 0.000000 11.856255 5.035117 8.432217 4.237684 6.740410 5.791312 2.192267 3.546666 4.442749 1.105953 2.817070 4.344149 6.736895 8.105960 8.971277 9.725646 9.062098 10.497161 9.963236 9.897892 10.566975 2.456025 4.318744 3.739672 4.678348 1.786046 1.778524 0.000000 9.985862 4.519212 7.011357 2.906342 4.530382 4.300079 2.204560 2.944765 2.900529 2.801111 1.105751 3.190875 4.876904 6.406862 7.335488 8.371580 7.006027 9.014592 9.032267 7.782038 8.740016 3.091228 3.461036 3.880577 2.365693 3.822889 2.608157 3.154520 0.000000 10.697571 5.365690 6.871770 4.326481 3.820884 4.288688 2.208544 2.772423 3.194048 3.528631 1.106246 4.166866 4.470146 5.968524 7.464065 8.646071 7.216583 9.478510 9.219387 8.214229 9.275377 2.547948 2.677503 3.830650 2.604186 4.386482 3.833638 3.839447 1.792852 0.000000 11.713568 5.819384 8.233104 4.486141 5.514570 5.512882 2.194734 3.531436 4.167263 2.826517 1.105368 4.648331 5.994098 7.506290 8.762580 9.818546 8.548867 10.583041 10.330691 9.434030 10.398443 2.461471 3.826158 4.368508 3.784913 3.841528 3.182398 2.634472 1.781421 1.788112 0.000000 6.832672 2.304824 2.310179 3.809754 3.239830 1.024542 4.511774 3.044613 2.164472 5.095187 5.201214 2.623316 2.080041 2.582806 2.906789 3.726661 3.482321 4.788023 4.061992 4.614643 5.143605 5.160496 3.283641 2.933884 2.979254 5.028552 4.947739 6.185283 5.059545 5.195969 6.276484 0.000000 6.696773 5.681203 2.141932 6.454774 2.639187 3.294102 6.840851 5.452487 4.581825 7.923478 6.983642 5.543655 2.164249 1.104974 2.681958 4.002069 2.713392 4.981146 4.724204 4.040552 4.982523 7.296287 4.996165 5.759690 4.591661 8.090450 7.866326 8.900318 6.901159 6.421746 8.048962 3.525709 0.000000 7.861818 5.409046 2.048987 6.575178 2.879948 3.029046 6.246488 4.767670 4.359677 7.333057 6.724473 5.465413 2.162253 1.103467 3.322231 4.398963 3.952045 5.675423 4.570589 5.349213 6.051015 6.500433 4.190191 4.834394 4.678512 7.310776 7.481749 8.313251 6.876872 6.216712 7.763750 3.113161 1.792776 0.000000 7.081672 0.994829 5.134067 2.410918 5.805140 3.636299 4.755538 4.061229 3.287261 4.327291 5.487553 1.978854 4.956602 5.702233 5.046100 5.248332 5.329976 5.697026 5.572546 5.782832 5.940485 5.671363 4.996303 3.777987 4.069554 4.181244 3.651104 5.308157 4.991555 6.067411 6.320878 3.206443 6.492718 6.317891 0.000000 4.958552 4.989465 2.787050 5.357710 3.253465 3.312965 6.880671 5.651671 4.298682 7.707365 6.820937 4.749224 2.764650 2.608995 2.193697 3.474159 1.093752 3.920186 4.745226 2.163434 3.410385 7.623848 5.577551 6.057787 4.155720 8.003639 7.343468 8.685853 6.388059 6.458373 7.887759 3.501273 2.235081 3.691748 5.570613 0.000000 2.917136 6.196028 4.563238 7.612399 7.687924 6.343979 9.915338 8.585860 7.386823 10.127628 10.407434 7.001841 6.612244 5.865766 3.429039 2.173450 3.920915 1.094390 2.768065 3.444178 2.175732 10.695294 8.876171 8.365229 7.862435 9.971930 9.603018 11.204073 9.904880 10.434037 11.467121 5.612381 5.992139 6.559712 6.197782 5.014430 0.000000 5.270285 5.925615 3.874096 7.869148 7.482405 5.943038 9.413102 7.973794 7.130223 9.657719 10.201337 6.966587 6.263985 5.328406 3.468324 2.170035 4.646279 2.657231 1.102771 4.889896 4.062899 10.002182 8.167551 7.511134 7.842152 9.287762 9.359330 10.756697 9.932265 10.219306 11.262077 5.037446 5.757656 5.657603 6.108324 5.619605 2.408439 0.000000 6.012391 4.473361 2.794361 6.565538 6.194943 4.442735 7.728995 6.283412 5.594262 7.999018 8.614271 5.536055 4.930881 4.207473 2.891442 2.175378 4.226835 3.275466 1.105852 4.885721 4.483721 8.266585 6.488092 5.759068 6.411780 7.597031 7.796971 9.096793 8.440930 8.659239 9.658180 3.477055 4.916159 4.463692 4.822570 4.999591 3.515913 1.791213 0.000000 6.048051 5.921386 2.710173 7.827348 6.378556 5.184547 8.793637 7.264580 6.550383 9.297129 9.560017 6.775597 5.210538 4.026135 2.843337 2.170616 4.189417 3.305305 1.104961 4.875064 4.500436 9.259145 7.229255 6.866537 7.213128 8.968780 9.159386 10.396443 9.434115 9.415985 10.638644 4.400623 4.454924 4.141321 6.380711 4.953661 3.569296 1.793896 1.768817 0.000000 2.931176 6.109450 4.673058 6.230778 5.616722 5.359178 8.681975 7.604151 6.088366 9.230555 8.512043 5.988748 5.159076 4.980349 3.440297 3.955054 2.182131 3.448982 5.469273 1.093289 2.177363 9.575556 7.756506 7.966669 5.914156 9.556505 8.618689 10.179112 7.828598 8.311803 9.516092 5.336200 4.564009 6.045328 6.324462 2.492695 4.345245 5.962899 5.958659 5.948556 0.000000 0.4590888 0.1261408 0.1166980 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= 243 243 244 244 244 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 12337 LenP2D= 38397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.76D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 242 242 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1397.52585662738 -1397.46540272386 0.060453903525 -1397.81569048419 -0.350287760339 -1397.72228290878 0.093407575411 -1397.98398922616 -0.261706317374 -1398.02530767742 -0.041318451266 -1398.02630596762 -0.000998290197 -1398.02682235383 -0.000516386207 -1398.02685703516 -0.000034681331 -1398.02686624138 -0.000009206218 -1398.02687388409 -0.000007642712 -1398.02687590184 -0.000002017754 -1398.02687521946 0.000000682388 -1398.02687615556 -0.000000936101 -1398.02687622938 -0.000000073827 -1398.02687623086 -0.000000001475 -1398.02687623092 -0.000000000067 -1398.02687623091 0.000000000012 -1398.02687623 18 1.393271638148e+03 -6.974592215497e+03 2.337631002121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. -6.53663869e-01 -1.38990036e+00 -4.40274352e-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 39 40 41 17 8 8 8 8 7 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 1 0.028153273 -0.004061668 0.038776404 0.005395648 -0.030394387 -0.002535347 -0.002750162 -0.007805232 -0.004336903 0.000480061 0.056300732 0.041844131 -0.009247238 0.068608145 -0.015832171 -0.000059083 0.002391266 -0.001160881 -0.008136546 -0.007099901 -0.002607641 -0.010146569 -0.008497467 -0.006134922 0.006228862 0.012692056 -0.002020432 -0.002003394 0.005063152 0.004743549 -0.001295165 0.003186149 -0.002634657 0.000342711 -0.029384513 -0.034516461 0.002902856 -0.054962619 0.016201868 -0.002738812 -0.004921244 -0.012895805 0.000053720 -0.014781014 0.000555054 0.001199957 0.006162376 0.000492786 -0.000692316 0.008180059 -0.001710563 0.001651460 -0.001333929 0.001670793 -0.004330837 -0.009741035 -0.011983229 0.000507462 0.007942849 0.001142315 -0.014068173 0.000248037 -0.018924525 0.005781991 0.003317322 0.001277911 0.002728560 0.003356883 0.000968265 0.000971913 0.000763535 0.000864409 0.006691235 -0.021557830 0.002964622 0.000227134 -0.006763314 0.004267424 0.002657882 0.002182502 -0.000076257 -0.006076103 0.002453573 0.000075948 0.002279148 0.003407724 0.001227074 0.000262275 -0.002311992 -0.006780728 -0.005246891 0.003008037 0.001735616 0.002523695 0.000871235 -0.001640546 -0.002694602 0.002679703 0.000230180 -0.000919630 0.008879921 0.002071362 -0.001065067 0.004042524 -0.001995157 -0.001254821 0.003266542 -0.000649058 0.001010514 -0.002195537 0.000562356 0.003345415 -0.002557591 0.002161034 -0.003402404 -0.002727875 0.001791061 -0.000193513 0.000840944 0.001391546 0.000925551 0.001251884 0.001419577 0.068608145 0.013287100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1398.04871922803 -1398.04873912202 -0.000019893992 -1398.04873893089 0.000000191132 -1398.04873922666 -0.000000295767 -1398.04873925399 -0.000000027331 -1398.04873926080 -0.000000006811 -1398.04873926142 -0.000000000616 -1398.04873926147 -0.000000000053 -1398.04873926149 -0.000000000021 -1398.04873926 9 1.392233832910e+03 -6.889215659780e+03 2.295491343998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702320 -18.832102 -18.814841 -18.787605 -18.747618 -14.042075 -10.057271 -10.015223 -9.979268 -9.977463 -9.970477 -9.967449 -9.934553 -9.926242 -9.925622 -9.924218 -9.911109 -9.910633 -9.901924 -9.881911 -9.880060 -9.181328 -7.007097 -6.993307 -6.993075 -1.037100 -0.990310 -0.959008 -0.957914 -0.864855 -0.813270 -0.768331 -0.745812 -0.718615 -0.708452 -0.686579 -0.656284 -0.632283 -0.623234 -0.613566 -0.577281 -0.566721 -0.549980 -0.536093 -0.507397 -0.506597 -0.495344 -0.460336 -0.439737 -0.432599 -0.430976 -0.429628 -0.424996 -0.419439 -0.402417 -0.398530 -0.390907 -0.386013 -0.383109 -0.376252 -0.363678 -0.361024 -0.360453 -0.359140 -0.347563 -0.344418 -0.337881 -0.331973 -0.327604 -0.321272 -0.317527 -0.301927 -0.299964 -0.292252 -0.287803 -0.280617 -0.271956 -0.268806 -0.256367 -0.239130 -0.229723 -0.219767 -0.202183 -0.075066 -0.054157 -0.043332 -0.037755 -0.015427 0.015571 0.028603 0.072832 0.079560 0.084248 0.086427 0.095438 0.100818 0.103985 0.107963 0.113597 0.121648 0.126397 0.127558 0.133803 0.140189 0.146362 0.149445 0.150142 0.157709 0.162050 0.163905 0.169829 0.171525 0.174093 0.179858 0.185597 0.191616 0.192215 0.210935 0.213469 0.217123 0.226062 0.233375 0.240094 0.244479 0.247901 0.254089 0.259389 0.268871 0.273009 0.285707 0.289822 0.292271 0.296415 0.305449 0.316462 0.327506 0.335631 0.340012 0.346233 0.348039 0.353379 0.361247 0.363134 0.366589 0.370750 0.375077 0.377030 0.392569 0.399898 0.405910 0.407069 0.417380 0.427019 0.430813 0.435591 0.445359 0.449334 0.457634 0.468846 0.476843 0.487469 0.493020 0.499944 0.504837 0.511423 0.523135 0.545754 0.553249 0.564078 0.581112 0.606527 0.610366 0.618982 0.628827 0.645802 0.654488 0.674251 0.686977 0.692736 0.694024 0.719074 0.733717 0.746119 0.756868 0.760344 0.777403 0.786441 0.804763 0.820055 0.840131 0.851679 0.866672 0.880832 0.894499 0.909492 0.922701 0.929121 0.943752 0.958747 0.968491 0.977032 0.987207 0.988906 1.006603 1.035560 1.043996 1.063061 1.076679 1.086215 1.093650 1.099602 1.111692 1.118335 1.137547 1.149260 1.175732 1.190632 1.197995 1.206214 1.230284 1.239315 1.286389 1.299369 1.309100 1.327153 1.361190 1.376693 1.437754 1.509524 1.612699 1.700034 1.720616 1.807213 5.876024 5.908496 5.910759 8.808723 22.261175 22.375168 22.419945 22.503491 22.510142 22.563131 22.567401 22.589861 22.626633 22.635151 22.643563 22.653674 22.674352 22.690404 22.773401 31.492614 41.435959 41.534308 41.550944 41.553371 217.710626 137.016903 29.116191 29.116248 29.116565 29.117715 22.044717 15.956693 15.957095 15.955963 15.956700 15.957538 15.956435 15.955241 15.954866 15.954435 15.954223 15.957476 15.960175 15.956008 15.956899 15.956959 21.398104 20.479103 20.497596 20.497504 2.508148 2.476509 2.583910 2.767764 2.114098 1.835370 2.286262 1.501989 1.635934 1.602213 1.834263 1.842858 1.604142 1.545027 1.339087 1.707029 1.523915 1.711792 1.732456 1.472316 1.336932 1.434088 1.322988 1.724506 2.011548 1.634391 1.329086 1.295757 1.569968 1.417033 1.217116 1.134052 1.287012 1.237729 1.720269 1.458535 1.556802 1.859043 1.730855 1.174425 1.711941 1.502753 1.100944 1.441213 1.656678 1.294901 2.030516 2.169888 1.361891 1.363194 1.383133 2.066237 2.383205 2.353778 1.224411 2.039659 2.221063 1.986942 2.315065 1.439255 1.697655 2.145238 2.649761 1.569328 2.090173 1.542924 1.419815 1.742877 1.249282 1.223124 1.588899 1.366365 1.242344 1.475504 1.272545 1.363991 1.390061 1.602846 1.596476 1.241082 1.254904 1.267367 1.131383 1.410615 1.709888 1.083252 1.466570 1.375615 1.601802 1.131062 1.397244 1.438566 1.636115 1.244510 1.165511 1.564718 1.535384 1.298902 1.453285 2.084585 1.709253 1.297961 1.529439 1.469759 1.563493 1.321891 1.472584 1.417215 1.594400 1.687114 1.597500 1.420494 1.828344 2.055376 1.658801 1.805448 1.836530 1.856765 2.091051 2.052525 2.221201 2.074419 1.650531 2.379561 2.179668 1.858869 1.917609 1.967707 2.003074 2.107599 2.351027 2.034149 2.397722 2.566499 2.071154 2.397144 2.585452 2.017145 1.982546 2.454052 1.756498 2.326017 2.159765 2.098062 2.770431 2.509721 2.871423 2.102594 2.227443 2.839008 2.507193 2.556614 2.855082 2.318279 2.606181 2.435472 2.406628 2.768440 2.650956 2.616434 2.757701 2.814234 2.542079 2.674334 2.867238 2.897644 2.784555 2.759634 2.955583 2.893149 2.906038 2.886279 2.807475 3.020969 2.766272 2.997449 3.014080 3.010458 2.992836 2.912039 2.838647 2.806848 2.664760 2.988823 2.714042 2.708096 3.090688 2.848546 2.768537 2.727001 2.915172 2.782390 2.864681 2.796375 2.714105 2.729201 2.736394 2.755262 2.864983 2.933861 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5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22403 0.97456 1.01042 1.08712 0.92863 1.79222 1.80310 1.79225 0.22844 0.22730 0.22844 0.78587 0.92765 0.78638 0.77734 0.96954 0.77837 1.13235 0.85941 0.95126 0.88903 1.26091 1.08105 1.10680 0.51271 0.31059 0.33259 1.13232 0.85937 0.93953 0.92305 1.16438 1.14954 1.11607 0.37162 0.33934 0.29722 1.13255 0.85911 0.97784 0.85868 1.01482 1.19499 1.16294 0.36862 0.36400 0.28689 1.13253 0.85918 0.97303 0.86179 1.18386 1.03245 1.15874 0.41525 0.24787 0.39845 1.15915 0.83113 0.82188 0.72971 1.05300 1.02072 1.04207 0.29056 0.20670 0.23844 1.17436 0.81420 0.72427 0.55059 0.86711 0.85277 0.88025 0.08897 0.00488 0.05502 1.17434 0.81414 0.72741 0.64211 0.83200 0.91073 0.90181 0.03708 0.18892 0.20147 1.17431 0.81406 0.73257 0.61726 0.84639 0.94422 0.82409 0.01419 0.13533 0.01619 1.17425 0.81433 0.72351 0.70391 0.91378 0.90800 0.88412 0.21990 0.21066 0.16190 1.17424 0.81434 0.72306 0.70774 0.92001 0.86330 0.92439 0.22582 0.13530 0.24211 1.17470 0.81384 0.81135 0.25746 0.70756 0.77632 0.93209 0.18089 0.06775 0.11320 1.17453 0.81413 0.79098 0.25158 0.82192 0.85159 0.81562 0.11690 0.06292 0.12663 1.17438 0.81404 0.74439 0.67299 0.92571 0.81182 0.86610 0.15700 0.12754 0.15628 1.17444 0.81390 0.77150 0.34002 0.78522 0.95673 0.79300 0.11276 -0.03797 0.06210 1.17438 0.81397 0.75552 0.39632 0.84222 0.89785 0.84528 0.03850 -0.12793 0.02885 1.17432 0.81412 0.74940 0.51568 0.85875 0.92072 0.85790 0.13894 0.10604 0.17816 1.17437 0.81402 0.75134 0.53754 0.84847 0.92248 0.85038 0.15979 0.13507 0.17295 1.17418 0.81432 0.72395 0.72396 0.92859 0.86935 0.93550 0.22218 0.15881 0.23151 1.17437 0.81408 0.75097 0.54368 0.84235 0.93504 0.84082 0.12912 0.08974 0.12148 1.17448 0.81400 0.74761 0.64764 0.79308 0.95118 0.79487 0.10446 -0.01835 0.10152 0.51694 0.28662 0.51204 0.24728 0.51229 0.27405 0.50647 0.19616 0.51143 0.28250 0.51167 0.24730 0.51079 0.27353 0.51025 0.25595 0.51035 0.26255 0.51104 0.27562 0.47996 0.14948 0.50774 0.24536 0.50903 0.22688 0.46970 0.13907 0.51320 0.22521 0.51210 0.22573 0.51122 0.26884 0.50664 0.25737 0.50593 0.24891 0.51108 0.23063 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 39 40 41 Cl O O O O N 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 H -0.065477 -0.436699 -0.292431 -0.220425 -0.263155 -0.393348 -0.012405 -0.430007 -0.118620 -0.714351 -0.730325 0.164835 0.173187 -0.450258 0.228295 0.335047 -0.314030 -0.366421 -0.782351 -0.241654 -0.110486 0.196443 0.240677 0.213657 0.297371 0.206064 0.241026 0.215687 0.233800 0.227095 0.213345 0.370558 0.246893 0.264093 0.391230 0.261581 0.262172 0.219943 0.235986 0.245162 0.258293 0.00000 -8.33455675e-01 -1.39176541e+00 -2.84424054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1184 -3.5375 -0.7229 4.1862 -137.7634 -133.9269 -136.9943 1.4153 -4.9583 -0.1882 -1.5352 2.3013 -0.7661 1.4153 -4.9583 -0.1882 -319.8478 -121.7689 -5.2623 -39.8976 -12.6432 -37.7020 -73.7139 -67.2836 20.0375 6.6384 -9195.7921 -2070.3326 -1872.7754 1187.1312 -484.4362 1162.8085 87.5688 -417.0186 75.3390 -1681.3433 -1861.6628 -745.6300 -5.5158 -92.0665 457.6774 0 -1398.0487393 7.182E-9 2.044E-5 -1.1413803,1.7109627,-0.5695824,1.0522151,-3.6863413,-0.1399458 C01[X(C15H20Cl1N1O4)] -0.8334557 -1.3917654 -0.2844241 @ -0.000019848 -0.000003948 -0.000030585 -0.000002687 0.000019504 -0.000022342 -0.000028491 0.000044304 0.000016110 -0.000005982 0.000042468 0.000041719 -0.000000931 0.000008327 -0.000035695 -0.000036845 0.000049710 0.000050449 0.000023946 0.000033285 0.000000650 -0.000076093 -0.000032093 -0.000011357 0.000046689 -0.000007741 0.000011558 0.000001596 -0.000026101 -0.000000698 0.000001160 -0.000016170 0.000003758 0.000030670 -0.000059879 -0.000063058 0.000012665 -0.000043797 0.000054189 0.000021207 -0.000031364 -0.000021671 0.000009290 -0.000010299 -0.000009826 0.000011243 0.000016703 0.000011391 -0.000010108 -0.000009560 -0.000012940 0.000009092 0.000000750 -0.000003846 -0.000017659 -0.000027970 -0.000010563 0.000006843 -0.000005418 0.000000674 0.000016600 0.000002092 0.000008190 -0.000014160 -0.000002284 -0.000000404 0.000002531 -0.000002087 0.000006923 0.000004048 0.000005351 0.000006787 -0.000004463 0.000014829 0.000008832 0.000005187 0.000014720 -0.000000035 -0.000009035 0.000003373 0.000006113 0.000014344 0.000007185 0.000011970 0.000005208 0.000008702 -0.000008071 -0.000000223 -0.000008891 0.000008251 0.000005895 -0.000005854 0.000001619 0.000009106 -0.000021871 -0.000026772 -0.000008504 0.000002863 0.000011304 -0.000009089 0.000006996 -0.000010575 0.000002490 0.000018817 0.000009945 -0.000005996 0.000000333 -0.000003547 -0.000001297 0.000004320 -0.000001324 -0.000002436 0.000003618 0.000003643 0.000009224 0.000005999 0.000001618 0.000007219 0.000001238 0.000009010 -0.000002405 -0.000000161 -0.000011393 293.6177999999998 AuxInfo=1/0/N:10,11,19,20,17,8,18,14,7,16,21,9,15,13,12,1,6,5,2,4,3/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,13.3,14.3,15.3,18.1,20.1/rA:41ClOOO1O1NCCCCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s7;s7;s2s4s9;s5s6;s3s13;s3;s15;s15;s16;s16;s17;s1s18s20;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s2;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000235066 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H20ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.6177999999998 0 1 AuxInfo=1/0/N:10,11,19,20,17,8,18,14,7,16,21,9,15,13,12,1,6,5,2,4,3/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,13.3,14.3,15.3,18.1,20.1/rA:41ClOOO1O1NCCCCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s7;s7;s2s4s9;s5s6;s3s13;s3;s15;s15;s16;s16;s17;s1s18s20;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s2;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31591.inp" -scrdir="/scratch/" chk=000235066-Freq.chk nprocshared=4 mem=3GB #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 000235066 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 35 16 16 16 16 14 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 1 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 3 0 0 0 0 2 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 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 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| 0.000245 0.000059 0.086065 0.026721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.797615e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1803.4417199612 258 596 258 83 83 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 41 41 41 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 0 0 0 293.6177999999998 AuxInfo=1/0/N:10,11,19,20,17,8,18,14,7,16,21,9,15,13,12,1,6,5,2,4,3/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,13.3,14.3,15.3,18.1,20.1/rA:41ClOOO1O1NCCCCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s7;s7;s2s4s9;s5s6;s3s13;s3;s15;s15;s16;s16;s17;s1s18s20;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s2;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.178997 0.000000 6.031950 4.405332 0.000000 7.762155 2.324396 5.853931 0.000000 8.112026 4.903971 3.686443 4.977968 0.000000 7.238225 2.690929 2.753459 3.557010 2.336951 0.000000 10.619860 4.115586 6.599917 3.619284 4.618026 3.930504 0.000000 9.488666 3.207086 5.074944 3.428319 3.522740 2.494695 1.557846 0.000000 8.023003 2.416423 4.212976 2.479108 2.864772 1.474618 2.675835 1.565609 0.000000 10.864390 3.972809 7.357352 3.420918 5.900453 4.750287 1.549503 2.602824 3.441601 0.000000 10.709148 4.900372 7.135003 3.707797 4.496943 4.415424 1.548773 2.581522 3.085161 2.558422 0.000000 7.538388 1.406899 4.786616 1.246373 4.209120 2.445603 3.259724 2.580186 1.523491 3.333659 3.705102 0.000000 7.353363 4.040266 2.526771 4.637342 1.269767 1.372780 4.685670 3.314916 2.483887 5.770117 4.909850 3.668122 0.000000 6.910837 4.841791 1.469013 5.862984 2.444298 2.459601 6.078571 4.608856 3.853401 7.098014 6.426222 4.829511 1.540194 0.000000 4.617320 4.517888 1.417787 5.787446 4.332874 3.368056 7.269662 5.831868 4.672360 7.892307 7.659934 4.909685 3.272109 2.474895 0.000000 4.121181 4.921198 2.391939 6.467627 5.707267 4.432010 8.199428 6.767017 5.662299 8.627954 8.728214 5.623334 4.577991 3.737524 1.425258 0.000000 4.109437 4.855502 2.498476 5.557838 4.102379 3.610883 7.359915 6.060702 4.697131 8.034792 7.466255 4.907805 3.341884 2.906238 1.413477 2.477485 0.000000 2.795764 5.575495 3.688534 6.874025 6.645332 5.430519 9.098608 7.758497 6.505946 9.420401 9.511017 6.237529 5.611133 4.900321 2.431898 1.413455 2.826610 0.000000 5.345788 5.238679 2.783621 7.156229 6.408689 4.933261 8.498469 7.022428 6.189464 8.858383 9.257790 6.181602 5.189595 4.239171 2.552732 1.514299 3.860458 2.556028 0.000000 2.795162 5.529489 3.772029 6.043644 5.352729 4.801609 8.364254 7.164802 5.703564 8.892674 8.385488 5.617541 4.677974 4.317331 2.446162 2.861788 1.414291 2.458439 4.375988 0.000000 1.826492 5.841653 4.206122 6.673194 6.484585 5.570846 9.161372 7.921134 6.512296 9.531583 9.346746 6.225719 5.638011 5.116077 2.790860 2.448045 2.424783 1.409638 3.846606 1.403994 0.000000 11.546528 4.994502 7.120415 4.720936 5.061728 4.593629 1.110773 2.129668 3.537447 2.151271 2.157922 4.281109 5.202598 6.512178 7.945737 8.887044 8.128313 9.882991 9.065941 9.219709 10.020772 0.000000 9.810760 4.072527 4.932239 4.350285 2.962051 2.596922 2.176839 1.107117 2.127706 3.511751 2.905784 3.471568 2.962036 4.203695 5.858035 6.911397 6.095473 7.997748 7.149589 7.318544 8.161955 2.330120 0.000000 9.574513 2.947561 4.998704 3.808351 4.234317 2.749971 2.197273 1.107583 2.186578 2.739655 3.529600 2.822459 3.744699 4.785644 5.829755 6.581880 6.294053 7.634541 6.614449 7.398696 7.983854 2.545608 1.784599 0.000000 8.140688 3.312184 4.694440 2.636875 2.497418 2.091184 2.882741 2.183167 1.102937 3.829259 2.700122 2.135223 2.583704 4.088671 5.037978 6.168373 4.766471 6.910535 6.882903 5.715558 6.704183 3.757218 2.471642 3.088591 0.000000 10.985157 3.853197 7.277384 3.920557 6.302980 4.877737 2.206671 2.812076 3.781046 1.106711 3.527314 3.609176 5.989233 7.167331 7.885904 8.490763 8.215208 9.342822 8.537507 9.103001 9.613737 2.525774 3.721268 2.492753 4.419178 0.000000 10.154898 3.471330 7.239717 2.530749 5.949628 4.649670 2.212723 2.966623 3.286642 1.103655 2.817801 2.746597 5.756875 7.091043 7.580790 8.263048 7.619334 8.915578 8.611762 8.335712 8.940323 3.091316 3.993885 3.165527 3.624360 1.793356 0.000000 11.856255 5.035117 8.432217 4.237684 6.740410 5.791311 2.192267 3.546666 4.442748 1.105953 2.817070 4.344149 6.736894 8.105960 8.971277 9.725646 9.062098 10.497161 9.963236 9.897892 10.566975 2.456025 4.318744 3.739671 4.678348 1.786047 1.778523 0.000000 9.985862 4.519212 7.011357 2.906342 4.530382 4.300079 2.204559 2.944765 2.900529 2.801111 1.105750 3.190875 4.876904 6.406862 7.335488 8.371580 7.006027 9.014593 9.032268 7.782039 8.740016 3.091229 3.461036 3.880577 2.365694 3.822889 2.608156 3.154519 0.000000 10.697572 5.365690 6.871770 4.326481 3.820884 4.288688 2.208544 2.772423 3.194048 3.528632 1.106247 4.166867 4.470147 5.968525 7.464066 8.646072 7.216583 9.478511 9.219388 8.214229 9.275378 2.547948 2.677504 3.830651 2.604187 4.386483 3.833638 3.839447 1.792852 0.000000 11.713569 5.819384 8.233104 4.486141 5.514569 5.512881 2.194734 3.531436 4.167263 2.826517 1.105368 4.648331 5.994098 7.506290 8.762580 9.818546 8.548867 10.583041 10.330692 9.434029 10.398443 2.461472 3.826158 4.368508 3.784913 3.841528 3.182398 2.634471 1.781421 1.788111 0.000000 6.832673 2.304824 2.310179 3.809755 3.239829 1.024542 4.511774 3.044613 2.164473 5.095188 5.201214 2.623316 2.080040 2.582806 2.906789 3.726661 3.482322 4.788024 4.061992 4.614643 5.143606 5.160496 3.283641 2.933884 2.979254 5.028552 4.947739 6.185283 5.059546 5.195970 6.276484 0.000000 6.696774 5.681203 2.141933 6.454774 2.639186 3.294102 6.840851 5.452487 4.581825 7.923478 6.983641 5.543655 2.164249 1.104975 2.681959 4.002070 2.713393 4.981146 4.724205 4.040553 4.982524 7.296287 4.996165 5.759690 4.591660 8.090450 7.866326 8.900318 6.901159 6.421746 8.048961 3.525709 0.000000 7.861819 5.409045 2.048987 6.575178 2.879947 3.029046 6.246488 4.767669 4.359676 7.333057 6.724473 5.465412 2.162253 1.103467 3.322231 4.398963 3.952045 5.675422 4.570589 5.349213 6.051015 6.500432 4.190190 4.834395 4.678510 7.310775 7.481749 8.313250 6.876871 6.216711 7.763749 3.113160 1.792776 0.000000 7.081671 0.994829 5.134066 2.410918 5.805140 3.636298 4.755538 4.061229 3.287261 4.327291 5.487553 1.978853 4.956602 5.702234 5.046101 5.248332 5.329976 5.697026 5.572547 5.782832 5.940486 5.671363 4.996303 3.777987 4.069554 4.181245 3.651105 5.308157 4.991555 6.067412 6.320878 3.206444 6.492718 6.317891 0.000000 4.958552 4.989464 2.787049 5.357710 3.253465 3.312965 6.880671 5.651670 4.298682 7.707365 6.820936 4.749223 2.764649 2.608995 2.193697 3.474159 1.093753 3.920185 4.745227 2.163435 3.410385 7.623848 5.577550 6.057787 4.155719 8.003639 7.343468 8.685852 6.388059 6.458373 7.887759 3.501273 2.235081 3.691748 5.570613 0.000000 2.917135 6.196029 4.563237 7.612400 7.687924 6.343979 9.915338 8.585860 7.386823 10.127629 10.407434 7.001841 6.612244 5.865766 3.429039 2.173449 3.920915 1.094390 2.768065 3.444178 2.175732 10.695295 8.876171 8.365229 7.862435 9.971931 9.603019 11.204073 9.904880 10.434038 11.467121 5.612381 5.992140 6.559712 6.197783 5.014430 0.000000 5.270286 5.925615 3.874096 7.869148 7.482405 5.943038 9.413102 7.973794 7.130223 9.657720 10.201336 6.966587 6.263985 5.328405 3.468323 2.170035 4.646278 2.657231 1.102770 4.889896 4.062900 10.002182 8.167551 7.511134 7.842152 9.287762 9.359330 10.756697 9.932265 10.219306 11.262077 5.037445 5.757656 5.657602 6.108324 5.619605 2.408440 0.000000 6.012392 4.473361 2.794361 6.565538 6.194943 4.442736 7.728996 6.283412 5.594262 7.999019 8.614271 5.536055 4.930881 4.207473 2.891442 2.175378 4.226835 3.275466 1.105852 4.885721 4.483722 8.266585 6.488093 5.759068 6.411780 7.597031 7.796972 9.096793 8.440931 8.659240 9.658180 3.477055 4.916160 4.463692 4.822570 4.999591 3.515913 1.791213 0.000000 6.048052 5.921386 2.710172 7.827348 6.378555 5.184547 8.793637 7.264580 6.550383 9.297130 9.560016 6.775597 5.210538 4.026135 2.843336 2.170617 4.189418 3.305305 1.104961 4.875064 4.500437 9.259145 7.229254 6.866537 7.213128 8.968779 9.159386 10.396443 9.434115 9.415985 10.638643 4.400622 4.454925 4.141321 6.380711 4.953661 3.569296 1.793896 1.768817 0.000000 2.931176 6.109449 4.673058 6.230778 5.616722 5.359178 8.681974 7.604151 6.088366 9.230555 8.512043 5.988747 5.159076 4.980349 3.440298 3.955054 2.182131 3.448982 5.469273 1.093290 2.177363 9.575556 7.756505 7.966669 5.914156 9.556505 8.618689 10.179111 7.828598 8.311803 9.516091 5.336200 4.564010 6.045328 6.324461 2.492695 4.345245 5.962899 5.958659 5.948556 0.000000 C15H20ClNO4 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 0 0 0 293.6177999999998 AuxInfo=1/0/N:10,11,19,20,17,8,18,14,7,16,21,9,15,13,12,1,6,5,2,4,3/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,13.3,14.3,15.3,18.1,20.1/rA:41ClOOO1O1NCCCCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s7;s7;s2s4s9;s5s6;s3s13;s3;s15;s15;s16;s16;s17;s1s18s20;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s2;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4590888 0.1261408 0.1166980 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= 14535 NPrTT= 72890 LenC2= 12337 LenP2D= 38397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.76D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 242 242 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1397.56143857436 -1397.40916583507 0.152272739287 -1397.80095882014 -0.391792985069 -1397.70553904728 0.095419772859 -1398.00405964512 -0.298520597838 -1398.04588194602 -0.041822300894 -1398.04760030438 -0.001718358360 -1398.04848978121 -0.000889476830 -1398.04854777819 -0.000057996979 -1398.04856291784 -0.000015139657 -1398.04864991994 -0.000087002099 -1398.04865111960 -0.000001199656 -1398.04865039933 0.000000720265 -1398.04865167690 -0.000001277561 -1398.04865182101 -0.000000144115 -1398.04865182298 -0.000000001968 -1398.04865182306 -0.000000000079 -1398.04865182304 0.000000000014 -1398.04865182 18 1.392234233203e+03 -6.889216522082e+03 2.295491917095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 2.83D+02 7.84D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 9.89D+01 2.92D+00. 123 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 3.17D-01 1.03D-01. 123 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 3.11D-04 2.22D-03. 82 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 3.66D-08 1.62D-05. 7 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 2.63D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.32D-15 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 584 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.419 30.102 175.958 -10.042 6.771 175.351 314.984 73.654 316.736 -32.416 26.082 352.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5042.400S 2017-12-17T23:54:16.000+01:00 -100.70232 -18.83209 -18.81482 -18.78760 -18.74761 -14.04206 -10.05727 -10.01521 -9.97927 -9.97745 -9.97047 -9.96745 -9.93454 -9.92624 -9.92562 -9.92421 -9.91111 -9.91063 -9.90192 -9.88192 -9.88006 -9.18132 -7.00709 -6.99330 -6.99307 -1.03709 -0.99030 -0.95900 -0.95791 -0.86485 -0.81326 -0.76833 -0.74581 -0.71861 -0.70845 -0.68658 -0.65628 -0.63228 -0.62323 -0.61357 -0.57728 -0.56672 -0.54997 -0.53609 -0.50739 -0.50659 -0.49534 -0.46033 -0.43973 -0.43260 -0.43097 -0.42962 -0.42499 -0.41944 -0.40242 -0.39854 -0.39090 -0.38601 -0.38311 -0.37625 -0.36367 -0.36102 -0.36045 -0.35914 -0.34756 -0.34441 -0.33788 -0.33197 -0.32760 -0.32127 -0.31752 -0.30192 -0.29996 -0.29225 -0.28781 -0.28062 -0.27195 -0.26880 -0.25636 -0.23913 -0.22972 -0.21976 -0.20218 -0.07508 -0.05416 -0.04333 -0.03775 -0.01542 0.01557 0.02861 0.07283 0.07955 0.08425 0.08642 0.09543 0.10082 0.10399 0.10796 0.11360 0.12165 0.12639 0.12756 0.13381 0.14019 0.14636 0.14945 0.15015 0.15771 0.16205 0.16392 0.16986 0.17153 0.17410 0.17986 0.18559 0.19161 0.19222 0.21093 0.21347 0.21712 0.22606 0.23338 0.24009 0.24450 0.24790 0.25410 0.25940 0.26889 0.27302 0.28571 0.28981 0.29229 0.29645 0.30546 0.31645 0.32750 0.33561 0.34002 0.34620 0.34803 0.35338 0.36123 0.36313 0.36659 0.37076 0.37510 0.37704 0.39261 0.39990 0.40591 0.40704 0.41735 0.42704 0.43082 0.43559 0.44535 0.44934 0.45764 0.46886 0.47683 0.48747 0.49303 0.49997 0.50487 0.51145 0.52308 0.54577 0.55326 0.56410 0.58112 0.60653 0.61039 0.61903 0.62883 0.64580 0.65450 0.67428 0.68699 0.69275 0.69403 0.71912 0.73371 0.74612 0.75686 0.76035 0.77739 0.78648 0.80477 0.82002 0.84014 0.85168 0.86667 0.88085 0.89450 0.90945 0.92270 0.92914 0.94376 0.95873 0.96851 0.97704 0.98720 0.98892 1.00661 1.03557 1.04400 1.06307 1.07668 1.08624 1.09364 1.09959 1.11170 1.11833 1.13754 1.14926 1.17573 1.19063 1.19800 1.20622 1.23029 1.23933 1.28639 1.29938 1.30910 1.32718 1.36119 1.37671 1.43780 1.50954 1.61273 1.70006 1.72062 1.80721 5.87606 5.90857 5.91078 8.80874 22.26118 22.37517 22.41995 22.50349 22.51014 22.56314 22.56741 22.58986 22.62664 22.63515 22.64357 22.65367 22.67436 22.69041 22.77341 31.49263 41.43596 41.53431 41.55095 41.55339 217.71063 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 39 40 41 Cl O O O O N 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 H -0.065519 -0.436688 -0.292382 -0.220411 -0.263211 -0.393342 -0.012178 -0.430236 -0.118160 -0.714426 -0.730420 0.164674 0.173334 -0.450419 0.228222 0.335089 -0.313904 -0.366615 -0.782327 -0.241672 -0.110341 0.196417 0.240683 0.213669 0.297276 0.206089 0.241023 0.215687 0.233804 0.227108 0.213353 0.370476 0.246907 0.264143 0.391226 0.261534 0.262235 0.219917 0.235971 0.245122 0.258291 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O N C C C C C C C C C C C C C C C -0.065519 -0.045463 -0.292382 -0.220411 -0.263211 -0.022865 0.184239 0.024117 0.179115 -0.051627 -0.056154 0.164674 0.173334 0.060631 0.228222 0.335089 -0.052370 -0.104380 -0.081317 0.016619 -0.110341 0.00000 3.69967780e-01 4.98938186e-01 1.52544115e+00 2.15418586e+02 3.01024244e+01 1.75957655e+02 -1.00421275e+01 6.77119153e+00 1.75350945e+02 -9.5484 -0.0012 -0.0006 -0.0003 1.0397 3.5454 10.2599 16.8276 28.5836 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1594 16.4874 28.3483 35.6507 42.8669 64.5869 65.6312 83.9096 98.1983 101.3444 132.5709 159.9166 180.5879 190.1584 197.8777 224.8284 233.9795 251.8043 265.1884 281.1556 297.0820 324.6813 342.5622 359.1292 378.1226 380.5583 432.4762 444.6730 477.5403 497.5839 518.3533 547.7912 556.8146 565.0333 583.0771 601.3631 620.4036 665.0510 694.5395 711.0237 716.0237 730.9488 758.9134 805.0956 806.4572 854.3864 876.6894 900.8857 920.3803 928.8583 930.3281 954.5616 971.8574 988.4363 992.4979 996.2652 1004.5880 1044.7729 1060.3474 1089.2495 1094.3487 1124.3827 1130.2783 1133.9966 1174.0740 1198.1854 1218.0337 1222.8875 1234.4706 1240.9604 1270.3328 1277.9756 1299.8970 1310.9622 1325.2832 1333.4201 1340.6134 1358.4706 1376.5540 1383.1493 1391.9442 1401.4898 1402.1104 1450.4232 1456.6006 1457.5838 1467.7450 1468.4650 1476.2591 1485.9184 1487.6718 1494.5457 1499.7800 1588.2642 1601.5456 1614.0472 1677.0673 2959.0906 2973.8340 2977.5989 2985.2960 2989.7379 3020.1880 3045.9089 3063.1780 3064.3167 3068.3627 3071.4716 3073.8647 3089.6993 3089.9884 3097.3017 3156.1512 3157.3116 3178.6447 3521.0385 3525.3236 5.0041 7.7111 3.4986 3.7940 6.9663 9.8186 6.2697 5.1021 3.2413 1.1151 4.7110 4.0528 4.7174 3.7141 4.2542 3.5634 1.1854 3.8972 1.0814 4.5511 4.7108 3.9028 6.3063 1.9658 4.7689 2.7410 4.1565 3.1233 5.3383 5.0383 2.5994 3.5089 3.4182 3.3232 3.5307 1.5917 6.1691 3.4117 1.2162 3.7677 3.8616 4.9528 3.0711 1.6395 2.2276 6.1287 1.3414 2.0555 1.3649 3.5478 1.3387 1.6260 1.9100 5.4578 1.6570 2.2645 2.1072 1.5209 1.9243 2.0161 3.5808 2.3437 2.0011 1.8912 1.8344 1.7977 1.4989 1.6934 1.5786 1.6166 1.2897 1.8372 1.6707 1.2488 1.2905 1.5487 1.3621 1.3714 6.9882 1.2067 3.0598 1.2726 1.2110 1.0937 1.0463 1.0868 1.8702 1.0515 1.3677 1.1467 1.0611 1.7947 1.0639 6.7475 7.2601 9.1579 8.7534 1.0807 1.0356 1.0382 1.0370 1.0611 1.0585 1.1004 1.0965 1.0980 1.0916 1.0983 1.0979 1.0983 1.1052 1.1001 1.0913 1.0899 1.0968 1.0776 1.0645 0.0003 0.0012 0.0017 0.0028 0.0075 0.0241 0.0159 0.0212 0.0184 0.0067 0.0488 0.0611 0.0906 0.0791 0.0981 0.1061 0.0382 0.1456 0.0448 0.2120 0.2450 0.2424 0.4360 0.1494 0.4017 0.2339 0.4580 0.3639 0.7173 0.7350 0.4115 0.6204 0.6244 0.6251 0.7072 0.3391 1.3990 0.8891 0.3457 1.1223 1.1665 1.5591 1.0421 0.6261 0.8536 2.6359 0.6074 0.9829 0.6812 1.8035 0.6827 0.8730 1.0629 3.1417 0.9617 1.3242 1.2529 0.9781 1.2747 1.4094 2.5266 1.7457 1.5063 1.4329 1.4898 1.5206 1.3102 1.4920 1.4174 1.4668 1.2263 1.7679 1.6633 1.2645 1.3354 1.6224 1.4424 1.4911 7.8020 1.3602 3.4929 1.4727 1.4026 1.3557 1.3079 1.3604 2.3738 1.3360 1.7561 1.4917 1.3836 2.3619 1.4100 10.0286 10.9717 14.0565 14.5054 5.5753 5.3960 5.4233 5.4451 5.5880 5.6886 6.0152 6.0618 6.0745 6.0553 6.1049 6.1119 6.1773 6.2175 6.2178 6.4049 6.4011 6.5293 7.8716 7.7943 0.1293 0.0679 0.0334 1.2293 3.6330 4.6753 0.1612 0.1153 0.2900 0.0603 0.4558 0.7769 2.4292 1.9451 8.0932 0.7393 0.1054 8.1364 0.1627 4.8246 8.5941 0.9349 4.7422 0.1742 0.8290 0.8225 1.2490 4.9660 33.3010 7.8975 0.4687 5.3339 7.9791 16.7911 34.5224 109.2144 64.3816 3.9534 96.1695 1.4322 39.5170 3.6049 6.3561 45.7153 11.6047 39.8859 16.2095 12.4640 3.2462 89.4429 0.4369 0.4667 2.8297 27.9944 8.7466 1.6423 1.1814 6.8383 130.5796 3.6894 10.3855 121.7024 46.5369 2.5931 97.0696 7.5318 1.4374 9.5688 48.6067 49.5620 4.7155 22.2188 44.2037 9.4108 8.5664 4.1015 3.8770 3.7307 3.9922 26.1998 17.4637 18.8354 13.2823 52.0674 14.4399 2.3601 76.6458 1.7629 147.5439 17.3049 40.0989 140.0200 33.3356 2.5473 6.9349 197.6925 194.2132 22.5250 33.3516 28.5516 23.2152 26.5115 21.5824 12.3305 17.4702 22.8779 18.2561 32.6778 42.2640 33.6721 7.6511 19.8049 6.4333 2.2073 1.6442 48.0855 39.3454 17 8 8 8 8 7 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 1 -0.05 0.06 -0.10 0.09 0.08 0.16 -0.01 -0.04 0.05 0.08 -0.03 0.22 -0.03 -0.04 0.03 0.00 -0.03 0.04 0.02 0.03 -0.15 0.03 0.03 -0.12 -0.01 -0.03 0.02 0.11 0.13 -0.05 -0.09 -0.12 -0.13 0.05 0.00 0.14 -0.01 -0.03 0.04 0.01 -0.02 0.07 -0.01 -0.02 0.01 -0.02 -0.04 0.00 -0.02 0.03 -0.01 -0.03 -0.02 -0.03 -0.01 -0.10 0.02 -0.03 0.06 -0.04 -0.04 0.03 -0.06 0.03 0.07 -0.29 -0.01 0.00 -0.21 0.10 0.12 -0.12 -0.08 -0.11 0.01 0.20 0.24 -0.06 0.10 0.09 0.09 0.11 0.13 -0.10 -0.09 -0.16 0.00 -0.15 -0.19 -0.20 -0.09 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