Gaussian 09 GINC-KIMIK2068 CBGUSER 000259483 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 283.6476999999998 0 1 AuxInfo=1/0/N:21,19,20,16,17,14,15,11,12,5,6,7,8,13,18,9,10,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1/rA:38ClO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s9;s9;s10;s11;s12;s13;s13;s1s14s15;s16;s17;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31043.inp" -scrdir="/scratch/" chk=000259483.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 000259483 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 35 16 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 18 10 5 6 9 7 8 10 7 22 23 8 24 25 26 27 28 29 11 12 13 14 30 15 31 16 17 18 32 18 33 19 34 20 35 21 36 21 37 38 1.725 1.2211 1.4996 1.4934 1.4255 1.484 1.4881 1.3969 1.5396 1.1155 1.1147 1.5371 1.1148 1.1164 1.1144 1.1152 1.1172 1.1139 1.4162 1.4166 1.4994 1.3939 1.0867 1.3913 1.0912 1.4001 1.4001 1.3959 1.0909 1.3973 1.0908 1.3979 1.0896 1.398 1.0902 1.3991 1.0892 1.399 1.0893 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 8 3 3 3 7 7 22 3 3 3 8 8 24 4 4 4 5 5 26 4 4 4 6 6 28 3 3 11 2 2 4 9 9 14 9 9 15 10 10 16 11 11 18 12 12 18 13 13 19 13 13 20 1 1 14 16 16 21 17 17 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 20 20 20 21 21 21 6 9 9 8 10 10 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 11 12 12 4 13 13 14 30 30 15 31 31 16 17 17 18 32 32 18 33 33 19 34 34 20 35 35 14 15 15 21 36 36 21 37 37 20 38 38 112.7561 115.9536 118.2706 115.8984 124.2053 119.5122 112.1349 107.1298 111.4543 108.8766 109.4446 107.6443 112.9035 111.3546 106.3462 109.6038 110.4379 105.9235 110.6249 109.8274 109.6904 109.2861 110.2972 107.0447 110.0063 109.3314 108.9448 110.9659 111.0591 106.4452 120.456 120.523 118.703 119.6777 123.7644 116.5498 120.4592 121.1009 118.4318 120.7823 120.0409 119.175 119.79 119.5018 120.6592 119.456 120.2337 120.3103 119.2079 120.422 120.3701 119.5036 120.2264 120.2662 119.5015 120.1571 120.3377 119.3307 119.2786 121.3908 120.0922 119.8844 120.0225 120.0928 119.8696 120.0362 120.1484 119.9232 119.9275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 D102 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 12 12 3 3 11 11 2 2 4 4 9 9 30 30 9 9 31 31 10 10 17 17 10 10 16 16 11 11 32 32 12 12 33 33 13 13 34 34 13 13 35 35 16 16 36 36 17 17 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 22 23 7 22 23 8 24 25 8 24 25 11 12 11 12 5 26 27 5 26 27 6 28 29 6 28 29 2 13 2 13 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 14 30 14 30 15 31 15 31 16 17 16 17 18 32 18 32 18 33 18 33 19 34 19 34 20 35 20 35 1 15 1 15 1 14 1 14 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 38 -25.8948 -145.2916 97.1978 -166.7351 73.868 -43.6425 -32.596 -156.394 88.6666 107.2611 -16.5369 -131.4764 -24.829 161.7306 -163.4378 23.1218 -31.9176 -152.638 89.9767 155.2553 34.535 -82.8504 -24.9421 -147.0336 97.0149 148.2429 26.1515 -89.8001 175.401 -5.596 2.8169 -178.1801 60.244 -178.7142 -61.2931 178.6117 -60.3465 57.0746 -63.9742 57.0677 174.4887 60.3256 -178.5577 -60.3667 -174.9171 -53.8004 64.3906 -58.5882 62.5285 -179.2805 -173.3457 5.6022 0.2126 179.1605 173.3495 -6.1663 -0.2043 -179.7201 -94.0434 83.4291 86.9986 -95.5289 -0.2423 179.7784 -179.2179 0.8028 0.2245 -179.8326 179.7445 -0.3126 177.9123 -1.3857 0.4695 -178.8285 -177.9981 1.3102 -0.548 178.7602 -179.765 0.2645 0.2144 -179.7562 179.7744 -0.255 -0.1686 179.802 -0.0815 -179.7178 179.2161 -0.4202 0.2388 179.806 -179.0682 0.499 -0.2234 -179.8696 179.4124 -0.2338 0.1441 179.7903 -179.4224 0.2238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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= 13530 NPrTT= 68387 LenC2= 11222 LenP2D= 35798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.61D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00318 0.00578 0.00612 0.00755 0.01028 0.01510 0.01778 0.01824 0.01929 0.01986 0.02033 0.02074 0.02094 0.02102 0.02104 0.02107 0.02110 0.02117 0.02123 0.02139 0.02150 0.02159 0.02169 0.02188 0.02403 0.02789 0.03697 0.04249 0.04730 0.05179 0.05427 0.05595 0.05881 0.06077 0.08211 0.08893 0.08986 0.09106 0.09192 0.09712 0.10883 0.12647 0.15150 0.15957 0.15996 0.16000 0.16001 0.16003 0.16042 0.16092 0.16135 0.19724 0.20693 0.21631 0.21875 0.21960 0.22010 0.22316 0.23126 0.23415 0.24104 0.24184 0.24978 0.25105 0.25451 0.26677 0.27290 0.28723 0.30750 0.31671 0.31812 0.31926 0.32003 0.32050 0.32063 0.32140 0.32192 0.32239 0.32771 0.33098 0.33575 0.34628 0.34712 0.34721 0.34795 0.34848 0.34872 0.34903 0.34941 0.35312 0.39957 0.40064 0.40276 0.41755 0.42037 0.42565 0.43816 0.45038 0.45264 0.45715 0.45907 0.46236 0.46715 0.48077 0.51008 0.51802 0.86972 RFO step: Lambda=-1.00290552D-07. 1 2 0.00066255 0.00000023 0.00000038 0.00000036 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 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 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 D96 D97 D98 D99 D100 D101 D102 3.45578 2.41140 2.78585 2.79018 2.64867 2.79976 2.80653 2.63537 2.91475 2.09116 2.10155 2.90506 2.08942 2.10219 2.08273 2.09547 2.08521 2.09440 2.70405 2.70381 2.84858 2.66331 2.06711 2.66331 2.06681 2.68236 2.68196 2.65915 2.06768 2.65912 2.06759 2.66941 2.07065 2.66507 2.06903 2.67187 2.07027 2.67500 2.07015 2.07053 2.03896 2.12021 2.12378 2.02602 2.19733 2.03365 1.92687 1.90860 1.95553 1.87917 1.91497 1.87645 1.93867 1.90652 1.94966 1.87416 1.92005 1.87196 1.93239 1.91034 1.93602 1.90753 1.89508 1.88157 1.93961 1.89468 1.91921 1.92595 1.92259 1.85997 2.11384 2.11530 2.05405 2.09688 2.10447 2.08166 2.11456 2.10408 2.06406 2.11414 2.10508 2.06356 2.14857 2.05062 2.07986 2.08640 2.09542 2.10126 2.08688 2.09510 2.10112 2.10073 2.09670 2.08504 2.10191 2.06855 2.11255 2.08655 2.08635 2.11029 2.09653 2.09067 2.09596 2.09654 2.09185 2.09473 2.09033 2.09625 2.09652 -0.48123 -2.54571 1.65880 2.63783 0.57335 -1.50533 -0.50693 -2.57106 1.64402 2.65724 0.59312 -1.47498 0.24941 -2.89181 -2.91582 0.22615 -0.54342 -2.64735 1.56178 2.34453 0.24060 -1.83345 -0.44454 -2.56570 1.68890 2.92622 0.80506 -1.22352 -2.83267 0.32868 0.05430 -3.06753 1.03809 -3.13950 -1.09129 3.12049 -1.05710 0.99111 -1.12552 0.98008 3.02829 1.00292 3.10571 -1.12856 3.08651 -1.09389 0.95503 -1.16494 0.93785 2.98677 -3.13539 0.04000 0.00584 -3.10196 -3.13967 0.03321 0.00228 -3.10802 -2.41375 0.62930 0.70800 -2.53214 -0.00846 -3.13489 3.10010 -0.02633 -0.00769 -3.13496 3.10334 -0.02393 3.05755 -0.04328 0.01607 -3.08476 -3.07895 0.04289 -0.03188 3.08996 -3.13822 0.00291 -0.01184 3.12928 -3.13697 0.00509 -0.00975 3.13231 0.00909 -3.12385 3.11019 -0.02275 0.02254 -3.13088 -3.09880 0.03097 -0.01867 3.13669 3.11424 -0.01358 0.00292 3.13073 -3.12683 0.00099 0.00004 -0.00001 0.00004 -0.00001 0.00009 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00005 0.00000 -0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00009 -0.00006 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00006 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00011 0.00005 0.00010 0.00004 -0.00004 0.00006 0.00000 0.00009 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00009 0.00001 -0.00008 -0.00006 0.00003 0.00001 0.00009 0.00000 0.00003 -0.00010 -0.00007 0.00001 -0.00002 0.00005 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00004 0.00012 -0.00005 0.00008 -0.00002 0.00020 -0.00009 -0.00009 0.00002 0.00003 -0.00001 0.00000 0.00009 0.00005 0.00005 0.00004 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00017 0.00000 -0.00006 -0.00002 -0.00004 0.00005 -0.00007 -0.00001 -0.00001 -0.00001 0.00001 -0.00009 0.00000 0.00006 -0.00002 0.00003 -0.00001 -0.00009 -0.00001 0.00000 0.00002 0.00005 -0.00008 0.00010 0.00010 0.00001 0.00005 -0.00005 0.00017 0.00001 -0.00017 -0.00001 0.00008 0.00014 0.00003 -0.00014 -0.00005 -0.00008 0.00009 0.00006 0.00002 0.00003 -0.00021 0.00002 0.00001 -0.00004 0.00001 -0.00008 0.00010 0.00001 0.00001 -0.00005 0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00006 -0.00001 0.00004 -0.00003 -0.00002 0.00008 -0.00006 0.00002 0.00014 -0.00016 0.00001 0.00000 0.00000 0.00002 0.00007 -0.00010 0.00005 -0.00007 0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00041 0.00041 0.00035 0.00022 0.00022 0.00016 -0.00021 -0.00017 -0.00019 -0.00002 0.00002 0.00000 0.00044 0.00030 0.00024 0.00010 -0.00014 -0.00027 -0.00034 0.00089 0.00075 0.00069 0.00034 0.00046 0.00047 -0.00060 -0.00048 -0.00047 -0.00078 -0.00107 0.00026 -0.00003 -0.00025 -0.00010 -0.00018 -0.00028 -0.00014 -0.00022 -0.00038 -0.00023 -0.00032 -0.00018 -0.00028 -0.00026 -0.00005 -0.00014 -0.00012 -0.00024 -0.00034 -0.00032 -0.00003 0.00019 0.00011 0.00033 0.00000 -0.00009 -0.00014 -0.00023 -0.00011 -0.00013 0.00019 0.00016 -0.00001 0.00007 -0.00023 -0.00014 0.00007 0.00001 0.00016 0.00009 0.00006 -0.00014 0.00008 -0.00012 -0.00006 0.00001 -0.00008 -0.00001 -0.00004 -0.00005 -0.00012 -0.00014 0.00001 0.00003 0.00008 0.00009 -0.00002 -0.00004 0.00018 0.00016 0.00001 0.00010 -0.00006 0.00003 -0.00005 0.00012 -0.00004 0.00013 0.00006 -0.00011 -0.00004 -0.00021 0.00012 -0.00003 0.00010 -0.00003 0.00022 -0.00010 -0.00010 0.00002 0.00006 -0.00005 -0.00001 0.00006 0.00003 0.00005 0.00003 -0.00003 0.00000 0.00002 0.00004 -0.00001 0.00016 0.00000 -0.00007 -0.00002 -0.00005 0.00006 -0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00008 0.00000 0.00006 -0.00001 0.00004 -0.00001 -0.00007 -0.00001 0.00001 -0.00006 0.00021 -0.00016 0.00007 0.00016 -0.00001 0.00009 -0.00002 0.00010 -0.00009 -0.00011 0.00002 0.00007 0.00016 0.00000 -0.00014 -0.00001 -0.00008 0.00007 0.00005 0.00002 0.00001 -0.00017 0.00002 -0.00001 -0.00003 0.00002 -0.00006 0.00008 0.00001 0.00009 -0.00009 0.00000 -0.00001 -0.00005 0.00005 0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00006 -0.00003 -0.00004 -0.00001 0.00007 -0.00006 0.00004 0.00011 -0.00015 0.00001 0.00002 -0.00002 0.00003 0.00006 -0.00009 0.00006 -0.00005 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00047 0.00054 0.00046 0.00009 0.00015 0.00008 -0.00033 -0.00030 -0.00030 0.00004 0.00008 0.00008 0.00093 0.00049 0.00053 0.00009 -0.00007 -0.00015 -0.00022 0.00100 0.00092 0.00085 0.00021 0.00032 0.00032 -0.00078 -0.00067 -0.00067 -0.00089 -0.00086 0.00020 0.00022 -0.00026 -0.00015 -0.00022 -0.00028 -0.00017 -0.00024 -0.00036 -0.00026 -0.00033 0.00001 -0.00008 -0.00006 0.00014 0.00005 0.00008 -0.00003 -0.00012 -0.00010 -0.00020 0.00014 0.00022 0.00057 0.00011 0.00003 -0.00032 -0.00040 0.00048 0.00042 0.00046 0.00040 0.00001 0.00008 -0.00033 -0.00026 0.00019 0.00005 0.00026 0.00013 0.00002 -0.00008 0.00008 -0.00002 -0.00003 0.00000 -0.00008 -0.00005 -0.00004 -0.00015 -0.00012 -0.00022 -0.00005 0.00005 0.00008 0.00019 -0.00002 -0.00001 0.00008 0.00010 0.00002 0.00008 -0.00001 0.00004 -0.00004 0.00011 -0.00005 0.00009 0.00004 -0.00011 -0.00002 -0.00016 3.45590 2.41137 2.78595 2.79015 2.64889 2.79966 2.80644 2.63539 2.91481 2.09110 2.10154 2.90512 2.08945 2.10223 2.08276 2.09544 2.08521 2.09442 2.70409 2.70380 2.84874 2.66331 2.06705 2.66330 2.06677 2.68242 2.68190 2.65914 2.06768 2.65911 2.06761 2.66933 2.07065 2.66512 2.06902 2.67191 2.07027 2.67493 2.07014 2.07053 2.03891 2.12042 2.12362 2.02608 2.19749 2.03365 1.92696 1.90858 1.95563 1.87909 1.91486 1.87647 1.93874 1.90668 1.94966 1.87401 1.92004 1.87188 1.93246 1.91038 1.93604 1.90754 1.89491 1.88159 1.93959 1.89465 1.91923 1.92589 1.92267 1.85998 2.11392 2.11521 2.05405 2.09688 2.10442 2.08172 2.11457 2.10411 2.06402 2.11411 2.10510 2.06356 2.14863 2.05059 2.07982 2.08639 2.09549 2.10120 2.08692 2.09521 2.10096 2.10074 2.09672 2.08502 2.10194 2.06861 2.11246 2.08660 2.08630 2.11028 2.09655 2.09069 2.09591 2.09653 2.09186 2.09474 2.09032 2.09626 2.09652 -0.48076 -2.54517 1.65926 2.63791 0.57350 -1.50525 -0.50727 -2.57136 1.64372 2.65729 0.59320 -1.47491 0.25034 -2.89132 -2.91529 0.22624 -0.54349 -2.64750 1.56157 2.34553 0.24152 -1.83260 -0.44433 -2.56539 1.68921 2.92545 0.80439 -1.22420 -2.83356 0.32782 0.05449 -3.06731 1.03783 -3.13965 -1.09151 3.12021 -1.05727 0.99087 -1.12588 0.97983 3.02797 1.00293 3.10562 -1.12862 3.08666 -1.09383 0.95511 -1.16497 0.93772 2.98667 -3.13559 0.04014 0.00606 -3.10139 -3.13956 0.03324 0.00197 -3.10842 -2.41327 0.62972 0.70845 -2.53174 -0.00845 -3.13480 3.09976 -0.02659 -0.00751 -3.13491 3.10360 -0.02380 3.05757 -0.04336 0.01615 -3.08478 -3.07898 0.04290 -0.03196 3.08992 -3.13826 0.00276 -0.01196 3.12906 -3.13702 0.00514 -0.00967 3.13249 0.00907 -3.12385 3.11027 -0.02266 0.02256 -3.13080 -3.09882 0.03101 -0.01871 3.13680 3.11419 -0.01349 0.00296 3.13063 -3.12685 0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000016 0.002544 0.000663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.314673e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 18 10 5 6 9 7 8 10 7 22 23 8 24 25 26 27 28 29 11 12 13 14 30 15 31 16 17 18 32 18 33 19 34 20 35 21 36 21 37 38 1.8287 1.2761 1.4742 1.4765 1.4016 1.4816 1.4852 1.3946 1.5424 1.1066 1.1121 1.5373 1.1057 1.1124 1.1021 1.1089 1.1034 1.1083 1.4309 1.4308 1.5074 1.4094 1.0939 1.4094 1.0937 1.4194 1.4192 1.4072 1.0942 1.4071 1.0941 1.4126 1.0957 1.4103 1.0949 1.4139 1.0955 1.4156 1.0955 1.0957 -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 5 5 6 7 7 8 3 3 3 7 7 22 3 3 3 8 8 24 4 4 4 5 5 26 4 4 4 6 6 28 3 3 11 2 2 4 9 9 14 9 9 15 10 10 16 11 11 18 12 12 18 13 13 19 13 13 20 1 1 14 16 16 21 17 17 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 20 20 20 21 21 21 6 9 9 8 10 10 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 11 12 12 4 13 13 14 30 30 15 31 31 16 17 17 18 32 32 18 33 33 19 34 34 20 35 35 14 15 15 21 36 36 21 37 37 20 38 38 116.824 121.4792 121.6838 116.0822 125.8976 116.5197 110.4017 109.3547 112.0438 107.6687 109.7194 107.5125 111.0777 109.2356 111.7074 107.3812 110.0107 107.2552 110.7176 109.4544 110.9257 109.2933 108.5799 107.8063 111.1313 108.5572 109.9626 110.3487 110.1562 106.5683 121.1139 121.1978 117.6883 120.1426 120.5771 119.2705 121.1556 120.5551 118.2619 121.1313 120.6122 118.2331 123.104 117.492 119.1672 119.5418 120.0589 120.3935 119.5696 120.0402 120.3851 120.3631 120.1322 119.4639 120.4307 118.5194 121.0401 119.5502 119.5389 120.9108 120.1223 119.7864 120.0895 120.123 119.8544 120.0191 119.7672 120.1063 120.1217 -DE/DX = 0.0|-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 = 0.0001|-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 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 D96 D97 D98 D99 D100 D101 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 12 12 3 3 11 11 2 2 4 4 9 9 30 30 9 9 31 31 10 10 17 17 10 10 16 16 11 11 32 32 12 12 33 33 13 13 34 34 13 13 35 35 16 16 36 36 17 17 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 22 23 7 22 23 8 24 25 8 24 25 11 12 11 12 5 26 27 5 26 27 6 28 29 6 28 29 2 13 2 13 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 14 30 14 30 15 31 15 31 16 17 16 17 18 32 18 32 18 33 18 33 19 34 19 34 20 35 20 35 1 15 1 15 1 14 1 14 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 -27.5725 -145.8583 95.0424 151.1363 32.8505 -86.2489 -29.0452 -147.311 94.1956 152.2489 33.983 -84.5104 14.2899 -165.6886 -167.0642 12.9573 -31.1358 -151.6819 89.4836 134.3317 13.7856 -105.049 -25.4705 -147.004 96.7666 167.6602 46.1267 -70.1027 -162.3002 18.832 3.1111 -175.7567 59.478 -179.88 -62.5263 178.7908 -60.5673 56.7865 -64.4873 56.1546 173.5084 57.4632 177.9438 -64.6616 176.8442 -62.6752 54.7194 -66.7461 53.7346 171.1291 -179.6446 2.2916 0.3347 -177.7291 -179.8899 1.9027 0.1309 -178.0766 -138.2975 36.0563 40.5652 -145.0809 -0.4846 -179.6158 177.6225 -1.5087 -0.4409 -179.62 177.8081 -1.3711 175.1845 -2.4797 0.9207 -176.7435 -176.4109 2.4577 -1.8267 177.0419 -179.8069 0.1665 -0.6786 179.2947 -179.735 0.2917 -0.5587 179.4679 0.5209 -178.9833 178.2006 -1.3036 1.2914 -179.3861 -177.5483 1.7742 -1.0699 179.7193 178.4327 -0.778 0.1673 179.3779 -179.1541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.6476999999998 AuxInfo=1/0/N:21,19,20,16,17,14,15,11,12,5,6,7,8,13,18,9,10,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1/rA:38ClO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s9;s9;s10;s11;s12;s13;s13;s1s14s15;s16;s17;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.337356 0.000000 5.943540 5.059925 0.000000 8.591922 2.265314 2.974261 0.000000 6.767498 4.721922 1.499609 2.486334 0.000000 6.806361 4.143697 1.493442 2.478304 2.492343 0.000000 8.243334 3.642643 2.521680 1.483951 1.539556 2.731007 0.000000 7.709764 2.745180 2.525791 1.488089 2.784932 1.537051 2.519036 0.000000 4.523155 6.161745 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0.15652 0.14421 0.17958 1.17432 0.81403 0.74966 0.60711 0.79583 0.94770 0.86937 -0.04113 0.04438 0.20604 1.17439 0.81412 0.75629 0.50964 0.85091 0.83344 0.93593 0.12600 0.12098 0.11090 1.17439 0.81412 0.75661 0.50800 0.84695 0.83887 0.93407 0.10365 0.15698 0.08888 1.17439 0.81415 0.75625 0.52109 0.86118 0.84562 0.91254 0.18849 0.18738 -0.02672 0.51093 0.26384 0.50999 0.26981 0.51127 0.28011 0.51095 0.25774 0.50670 0.24398 0.51114 0.26311 0.50126 0.24476 0.50985 0.25720 0.52115 0.22932 0.51979 0.27200 0.51460 0.23555 0.51434 0.23503 0.51814 0.23276 0.51711 0.22975 0.51867 0.24625 0.51854 0.24585 0.51837 0.24634 2.0915 2.8407 1.4948 3.8312 -152.6705 -129.4933 -126.6622 20.0452 1.1291 -7.7529 -16.3952 6.7820 9.6132 20.0452 1.1291 -7.7529 349.7504 20.6117 47.0357 6.0101 53.0523 53.1737 89.4080 2.8452 22.1296 -1.1471 -14273.3881 -1181.2854 -606.9599 438.4762 -385.9139 -20.8056 32.6674 -321.1106 67.8911 -2330.6611 -2287.9807 -293.4493 -71.2823 -86.1693 -14.5674 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 0 283.6476999999998 AuxInfo=1/0/N:21,19,20,16,17,14,15,11,12,5,6,7,8,13,18,9,10,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1/rA:38ClO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s9;s9;s10;s11;s12;s13;s13;s1s14s15;s16;s17;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.932058 0.000000 6.073835 4.966012 0.000000 8.996704 2.315255 2.922904 0.000000 6.957154 4.607805 1.474207 2.488161 0.000000 6.964610 4.216414 1.476500 2.493008 2.513521 0.000000 8.299680 3.689864 2.477432 1.481570 1.542420 2.760734 0.000000 8.316259 2.708678 2.485138 1.485152 2.783819 1.537290 2.517051 0.000000 4.672223 6.324078 1.401614 4.324509 2.509138 2.513661 3.751533 3.762516 0.000000 10.353164 1.276059 4.287171 1.394579 3.705257 3.767709 2.561805 2.449509 5.685408 0.000000 4.118152 7.216871 2.466740 5.208146 2.927347 3.819155 4.388916 4.859612 1.430921 6.506479 0.000000 4.118237 7.090343 2.467648 5.213249 3.813602 2.931828 4.841048 4.393192 1.430794 6.573629 2.448950 0.000000 11.276336 2.420243 5.274244 2.504551 4.390059 4.979872 3.030500 3.845871 6.648067 1.507402 7.314255 7.639625 0.000000 2.804026 8.577271 3.756135 6.586883 4.330796 4.980195 5.768473 6.140355 2.473977 7.899849 1.409364 2.825574 8.718066 0.000000 2.803856 8.469487 3.756519 6.590821 4.973234 4.336634 6.120807 5.776712 2.473571 7.954780 2.824983 1.409365 8.993332 2.448371 0.000000 11.343241 3.628589 5.523086 3.079661 4.626011 5.315495 3.121611 4.502318 6.827785 2.573769 7.480257 7.776286 1.419444 8.841558 9.095445 0.000000 12.374327 2.908809 6.422219 3.696921 5.438587 6.180805 4.241388 4.911518 7.779257 2.502326 8.332912 8.838511 1.419232 9.739593 10.175409 2.447985 0.000000 1.828720 9.120597 4.245115 7.167992 5.169272 5.176276 6.498669 6.513887 2.843503 8.525578 2.433533 2.433866 9.459699 1.407161 1.407148 9.558092 10.567708 0.000000 12.470814 4.796110 6.805880 4.466695 5.794504 6.697599 4.353177 5.906048 8.061362 3.858717 8.597922 9.051358 2.457089 9.934536 10.332014 1.412589 2.825296 10.718628 0.000000 13.404905 4.279526 7.545909 4.908538 6.451576 7.398663 5.206901 6.220494 8.872770 3.810233 9.337873 9.971542 2.455743 10.729944 11.286274 2.825686 1.410292 11.617805 2.447491 0.000000 13.452069 5.062625 7.715388 5.222582 6.607389 7.623977 5.255690 6.642885 9.000764 4.343724 9.459714 10.069759 2.839667 10.821306 11.360225 2.449312 2.448769 11.689395 1.413892 1.415551 0.000000 6.627964 5.592099 2.116398 3.424219 1.106592 3.374832 2.153995 3.851011 2.653604 4.584017 2.646628 3.993739 5.016818 3.950967 4.957041 5.018558 6.045151 4.928735 6.025754 6.892438 6.886002 0.000000 7.268441 4.498994 2.154218 2.780089 1.112092 3.095172 2.184800 3.007953 3.035275 3.751441 3.189501 4.387327 4.469194 4.563303 5.466638 4.976739 5.282772 5.527784 6.100449 6.341015 6.700659 1.789391 0.000000 6.648129 4.779483 2.116187 3.424300 3.378219 1.105672 3.830626 2.145061 2.662345 4.575436 4.006870 2.655782 5.903763 4.974607 3.965537 6.341340 7.033675 4.946946 7.738606 8.311502 8.622978 4.209167 3.780953 0.000000 7.249082 4.576178 2.152338 2.808424 3.084911 1.112428 2.976520 2.184296 3.023398 4.034289 4.373549 3.176466 5.096432 5.450132 4.547413 5.175289 6.414264 5.510093 6.522867 7.540836 7.590914 3.760540 3.894541 1.785973 0.000000 9.013693 3.894709 3.424125 2.120715 2.171888 3.837895 1.102132 3.399696 4.607258 2.680518 4.998066 5.803014 2.629728 6.368875 7.019691 2.659348 3.660191 7.249527 3.685128 4.451068 4.463609 2.478787 2.484277 4.884658 4.068779 0.000000 8.245392 4.343322 2.735016 2.144337 2.167622 2.914080 1.108873 3.038251 3.860401 3.197071 4.595210 4.764163 3.500085 5.882062 6.017903 3.161232 4.835259 6.481683 4.327671 5.660700 5.454020 2.445902 3.089436 4.013763 2.715306 1.786546 0.000000 9.050508 2.505921 3.439420 2.113376 3.854196 2.181876 3.374714 1.103445 4.630975 2.624643 5.833022 5.020041 4.059636 7.054181 6.396722 4.735476 5.083432 7.283172 6.128736 6.401547 6.848351 4.894490 4.101599 2.499969 2.486207 4.211404 3.721812 0.000000 8.317460 2.805938 2.785161 2.134934 2.995660 2.183070 3.083410 1.108308 3.920981 2.817586 4.843956 4.637112 4.243181 6.099198 5.933065 5.131251 5.069096 6.551154 6.488663 6.435123 7.047823 4.097593 2.814697 2.447020 3.100562 3.799480 3.841792 1.772967 0.000000 4.958413 7.006605 2.723859 5.041246 2.604587 4.177605 4.101579 4.935506 2.198981 6.235213 1.093870 3.451051 6.902513 2.154721 3.918038 7.102238 7.808414 3.413839 8.133880 8.744453 8.893726 2.164070 2.633414 4.540289 4.808731 4.494741 4.467280 5.993494 4.831360 0.000000 4.957804 6.786421 2.726195 5.051500 4.173757 2.606796 4.915060 4.096352 2.199344 6.363953 3.451363 1.093710 7.500934 3.918547 2.154274 7.631654 8.745924 3.413759 8.948661 9.910810 10.004370 4.530416 4.820431 2.162896 2.626137 5.965272 4.746445 4.507160 4.483938 4.375664 0.000000 2.934893 9.321447 4.638512 7.347071 4.970050 5.947704 6.435591 7.008832 3.463136 8.611471 2.174475 3.919713 9.336804 1.094170 3.439287 9.454823 10.279998 2.176066 10.467794 11.205739 11.294380 4.450358 5.072873 5.989783 6.450731 6.897121 6.599543 7.972607 6.895972 2.475556 5.012668 0.000000 2.934433 9.148019 4.639100 7.353358 5.940542 4.975255 6.986317 6.440105 3.462638 8.701440 3.919085 2.174237 9.787640 3.439199 1.094123 9.868537 11.003216 2.175925 11.124126 12.134981 12.193150 5.971416 6.467412 4.463197 5.057733 7.935819 6.807667 6.922600 6.639764 5.012110 2.474642 4.342216 0.000000 10.666682 3.932936 4.981173 2.866534 4.258752 4.736751 2.735433 4.187243 6.229324 2.810897 6.970272 7.069064 2.185639 8.286400 8.372510 1.095740 3.443953 8.901522 2.172265 3.920898 3.437966 4.600191 4.837448 5.786135 4.417542 2.573192 2.424917 4.422152 4.993859 6.717226 6.874932 8.959454 9.094748 0.000000 12.512419 2.636047 6.597533 3.927611 5.689867 6.304441 4.680157 4.907225 7.941105 2.664831 8.491187 8.990137 2.167213 9.889491 10.319901 3.432214 1.094881 10.712709 3.919466 2.186340 3.447441 6.406785 5.357234 7.036595 6.683034 4.205511 5.424512 5.033028 4.848688 7.964910 8.898451 10.425626 11.142906 4.338649 0.000000 12.687818 5.734001 7.256957 5.166205 6.287651 7.193194 4.866301 6.582995 8.433828 4.744416 8.952437 9.369175 3.447410 10.232305 10.602338 2.175583 3.920635 10.982629 1.095541 3.441548 2.180015 6.377100 6.727177 8.259213 6.882359 4.246717 4.611534 6.806952 7.264333 8.525360 9.262467 10.754426 11.365341 2.495882 5.014510 0.000000 14.276117 4.958088 8.455445 5.835058 7.333234 8.324479 6.176595 7.079535 9.771668 4.675689 10.180115 10.901402 3.446455 11.566938 12.206662 3.921152 2.174196 12.498359 3.440837 1.095475 2.180698 7.777097 7.107019 9.195430 8.532967 5.391016 6.700521 7.241819 7.179255 9.533497 10.863586 11.997442 13.072755 5.016282 2.520378 4.348008 0.000000 14.353704 6.129525 8.722042 6.300095 7.574793 8.677349 6.248881 7.730442 9.976527 5.439042 10.377021 11.059746 3.935341 11.716136 12.327010 3.442270 3.441506 12.615400 2.180306 2.181966 1.095675 7.766113 7.669817 9.690711 8.610873 5.408727 6.388260 7.934100 8.136439 9.774686 11.014079 12.143140 13.167676 4.341713 4.355298 2.512774 2.513457 0.000000 0.9655920 0.0882182 0.0843616 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 233 233 233 234 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68387 LenC2= 11112 LenP2D= 35369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.22D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1301.23220190402 -1301.20196153047 0.030240373551 -1301.43266450452 -0.230702974051 -1301.38938847966 0.043276024860 -1301.55118222427 -0.161793744603 -1301.56705438584 -0.015872161574 -1301.56859735628 -0.001542970443 -1301.56888518559 -0.000287829302 -1301.56891314529 -0.000027959703 -1301.56891689858 -0.000003753289 -1301.56904498897 -0.000128090395 -1301.56904855449 -0.000003565518 -1301.56904773288 0.000000821615 -1301.56904874878 -0.000001015901 -1301.56904875399 -0.000000005210 -1301.56904875421 -0.000000000227 -1301.56904875428 -0.000000000063 -1301.56904875433 -0.000000000055 -1301.56904875 18 1.296770168118e+03 -6.330192843694e+03 2.092148634136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. 8.22842537e-01 1.11760494e+00 5.88110856e-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 17 8 7 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 -0.046167004 0.003876163 -0.013368628 0.019463924 -0.067662937 -0.019169582 0.002842926 -0.008196963 -0.019386309 -0.003339735 0.006965470 0.004114182 -0.004358207 0.007031087 0.008672488 -0.000369297 -0.000219788 0.014103455 0.002837552 0.002224701 0.002276268 0.004280509 -0.005810998 -0.003622879 0.013054134 0.000363795 0.013744165 -0.025758406 0.051035119 0.014113107 0.005830498 0.002847506 -0.000780727 0.004278433 -0.004297777 0.002828912 -0.008962600 -0.006698495 0.000499192 -0.001214052 0.004851454 -0.003226865 -0.003245864 -0.005451486 0.000140966 -0.000826430 -0.001877842 0.006165495 -0.001781395 -0.000441828 -0.007456214 0.022214949 -0.001408471 0.006566241 0.004894779 0.001402069 0.009640477 0.003127598 0.004692869 -0.009155011 0.008543145 0.007909530 0.000768580 0.004411849 -0.003309146 -0.003368163 -0.000364621 -0.001012524 0.001307315 0.009827364 0.007809179 -0.002255784 0.001457415 -0.004782888 -0.005691610 -0.005050076 -0.004923910 0.002521529 -0.001947388 0.002032683 -0.003001146 -0.000554447 0.008253582 -0.000728098 -0.001327280 -0.000837636 0.003551128 0.002662663 0.002766319 -0.000412654 -0.004790953 -0.000185503 0.000716892 -0.001108133 0.001802916 -0.001093382 -0.001667673 -0.001618473 0.000092799 -0.001606883 -0.002033056 0.003378287 -0.001846489 -0.000956137 -0.002988456 0.002043878 0.000884731 0.003782887 0.001402663 0.002127370 -0.003516496 0.003112654 0.002849315 0.000237641 0.067662937 0.011195206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1301.59083688317 -1301.59086449575 -0.000027612579 -1301.59113120581 -0.000266710064 -1301.59113183786 -0.000000632049 -1301.59113191733 -0.000000079471 -1301.59113411787 -0.000002200534 -1301.59113476808 -0.000000650219 -1301.59113477696 -0.000000008873 -1301.59113477758 -0.000000000625 -1301.59113477768 -0.000000000096 -1301.59113477766 0.000000000016 -1301.59113478 11 1.296037254714e+03 -6.281780074311e+03 2.068348942860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -100.692804 -18.733716 -14.041992 -14.030872 -10.002388 -9.957947 -9.957070 -9.955078 -9.953337 -9.952413 -9.945983 -9.929831 -9.923410 -9.921324 -9.920830 -9.918613 -9.917308 -9.917154 -9.917040 -9.911590 -9.911426 -9.171818 -6.997521 -6.983770 -6.983673 -0.949219 -0.892219 -0.853779 -0.798148 -0.790033 -0.751974 -0.728218 -0.706094 -0.689419 -0.688020 -0.686145 -0.639927 -0.625873 -0.586243 -0.560269 -0.558973 -0.552452 -0.535245 -0.506349 -0.495156 -0.477436 -0.475648 -0.455261 -0.440945 -0.427359 -0.418428 -0.410362 -0.406448 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57.408077 57.407348 57.411973 57.407613 57.400633 57.383309 57.391296 57.383459 57.389385 57.396531 57.396956 57.381349 57.382294 80.072691 80.070169 105.844265 561.917185 1.296037254714D+03 PT6675.200S 2018-02-21T01:59:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O N 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 -0.027230 -0.231787 -0.153516 -0.129429 -0.395537 -0.423728 -0.407357 -0.346251 0.486005 0.080897 -0.343146 -0.345078 0.308041 -0.224490 -0.237040 -0.373683 -0.393688 -0.167306 -0.232610 -0.222518 -0.234354 0.225229 0.220205 0.208623 0.231312 0.249316 0.225751 0.253979 0.232949 0.249527 0.208208 0.249856 0.250630 0.249095 0.253139 0.235083 0.235611 0.235288 0.00000 -9.95795 -9.95707 -9.95508 -9.95334 -9.95241 -9.94598 -9.92983 -9.92341 -9.92132 -9.92083 -9.91861 -9.91731 -9.91715 -9.91704 -9.91159 -9.91143 -9.17182 -6.99752 -6.98377 -6.98367 -0.94922 -0.89222 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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 -100.69280 -18.73372 -14.04199 -14.03087 -10.00239 -9.95795 -9.95707 -9.95508 -9.95334 -9.95241 -9.94598 -9.92983 -9.92341 -9.92132 -9.92083 -9.91861 -9.91731 -9.91715 -9.91704 -9.91159 -9.91143 -9.17182 -6.99752 -6.98377 -6.98367 -0.94922 -0.89222 -0.85378 -0.79815 -0.79003 -0.75197 -0.72822 -0.70609 -0.68942 -0.68802 -0.68614 -0.63993 -0.62587 -0.58624 -0.56027 -0.55897 -0.55245 -0.53525 -0.50635 -0.49516 -0.47744 -0.47565 -0.45526 -0.44095 -0.42736 -0.41843 -0.41036 -0.40645 -0.40111 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-0.95283 2.74667 0.44863 -0.31311 0.35384 0.20959 0.30168 0.45976 0.03239 -2.20611 0.31829 -0.07019 -0.14538 -0.00046 -0.00075 -0.00132 -0.00240 -0.02089 -0.07988 0.01623 0.10146 -0.00013 -0.00431 0.00691 0.00305 -0.08387 0.01225 0.00145 0.01499 0.06083 0.01190 0.00197 -0.03151 0.00301 0.00742 0.00158 -0.00878 -0.00046 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 0.74383 1.22403 0.97447 1.01055 1.08546 0.92876 1.78251 1.80239 1.80276 0.22893 0.22758 0.22783 0.66512 0.91608 0.91788 0.58702 0.96766 0.98555 1.13252 0.85919 0.97108 0.87365 1.29645 1.05393 1.02265 0.44570 0.27472 0.35050 1.15906 0.83121 0.80425 0.71029 0.93844 0.95548 1.20827 0.09930 0.08243 0.38680 1.15921 0.83105 0.82100 0.69347 0.95723 0.95505 1.15907 0.10000 0.08314 0.38675 1.17429 0.81420 0.72933 0.65976 0.84194 0.86893 0.93240 0.05978 0.12748 0.19209 1.17428 0.81422 0.72813 0.66521 0.89944 0.81642 0.93015 0.10432 0.09580 0.19037 1.17430 0.81419 0.73048 0.66437 0.89590 0.81260 0.93419 0.09264 0.09742 0.17895 1.17429 0.81421 0.73171 0.64287 0.83310 0.86882 0.94163 0.05100 0.12467 0.18709 1.17440 0.81415 0.76717 0.29191 0.83241 0.90520 0.83453 -0.08419 -0.06946 0.08476 1.17451 0.81400 0.78761 0.26196 0.86214 0.86222 0.77205 0.06870 0.07918 0.16474 1.17431 0.81415 0.74640 0.53280 0.91447 0.88420 0.83571 0.06228 0.15344 0.23429 1.17431 0.81415 0.74645 0.53269 0.90703 0.89439 0.83292 0.02313 0.19487 0.23253 1.17436 0.81392 0.75448 0.45025 0.87593 0.82911 0.89829 0.02272 0.09969 -0.16117 1.17439 0.81407 0.75236 0.53210 0.91066 0.89215 0.81115 0.00397 0.14734 0.18182 1.17439 0.81407 0.75241 0.53239 0.92293 0.87794 0.81300 0.06042 0.08045 0.19128 1.17439 0.81402 0.75281 0.54750 0.89306 0.81920 0.89964 0.12085 0.16482 0.12288 1.17441 0.81401 0.75554 0.56356 0.86193 0.82754 0.91367 0.08533 0.15838 0.21213 1.17445 0.81405 0.74452 0.64648 0.74317 0.91766 0.88524 -0.04017 0.05335 0.17916 1.17441 0.81414 0.75451 0.52721 0.87079 0.82400 0.91139 0.03273 0.19155 0.15015 1.17442 0.81415 0.75577 0.52689 0.88596 0.82070 0.89832 0.14288 0.13142 0.07301 1.17444 0.81416 0.75785 0.53028 0.88487 0.82569 0.88655 0.14807 0.19235 0.01220 0.51248 0.25671 0.51243 0.26520 0.51271 0.25210 0.51312 0.26808 0.51158 0.22926 0.51386 0.27030 0.50860 0.23390 0.51055 0.25075 0.51747 0.24457 0.51742 0.24357 0.51241 0.23880 0.51240 0.23863 0.51729 0.24368 0.51158 0.22064 0.51570 0.25304 0.51535 0.25203 0.51541 0.25135 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 Cl O N 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 -0.078431 -0.280387 -0.175534 -0.145986 -0.400200 -0.418340 -0.395021 -0.369387 0.449122 0.152890 -0.352045 -0.352469 0.242427 -0.220003 -0.219278 -0.309171 -0.366504 -0.117900 -0.250880 -0.223507 -0.226455 0.230808 0.222371 0.235194 0.218809 0.259158 0.215840 0.257503 0.238698 0.237961 0.239005 0.248794 0.248976 0.239029 0.267784 0.231257 0.232628 0.233247 0.00000 1.09341859e+00 9.57381426e-01 5.52028722e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7792 2.4334 1.4031 3.9515 -158.8065 -129.1568 -127.6207 19.9067 3.3731 -6.5506 -20.2785 9.3712 10.9073 19.9067 3.3731 -6.5506 461.6274 -11.5929 7.6688 19.0747 39.9016 -1.9399 71.5425 0.4442 15.8112 18.1425 -15530.1217 -1166.5742 -521.2695 588.3694 74.7992 31.2234 -83.3706 183.5631 -41.6050 -2548.9886 -2432.7752 -280.4985 -106.4444 128.5743 33.9951 0 -1301.5911348 6.053E-9 1.964E-5 -15.0765783,6.9672935,8.1092848,14.800174,2.507845,-4.870223 C01[X(C17H17Cl1N2O1)] 1.0934186 0.9573814 0.5520287 @ -0.000041599 -0.000004150 0.000004861 -0.000001412 0.000005452 0.000017495 0.000040067 -0.000020076 0.000011511 -0.000033478 0.000027310 -0.000005446 -0.000001303 0.000012479 0.000008074 -0.000021809 0.000046134 0.000002496 0.000041337 -0.000042612 -0.000001283 0.000025840 0.000009077 -0.000012663 -0.000057911 0.000014366 0.000032524 -0.000018170 -0.000037636 -0.000041854 -0.000008457 0.000026209 -0.000015426 0.000016167 -0.000023226 -0.000000180 0.000030186 0.000016101 0.000001361 0.000020144 -0.000006495 -0.000005721 0.000033606 0.000003006 -0.000001715 0.000042969 0.000032110 0.000016556 -0.000037892 -0.000015056 0.000017485 0.000021317 -0.000009844 -0.000003338 -0.000049758 -0.000025020 0.000002170 0.000024829 0.000029038 0.000024318 0.000007412 0.000002393 -0.000036842 0.000017775 -0.000021352 0.000004077 0.000012782 0.000007439 0.000000758 0.000005988 -0.000027809 -0.000003346 -0.000000813 -0.000000414 0.000009768 0.000002087 0.000007993 -0.000002433 -0.000014400 0.000003531 -0.000011227 0.000000931 -0.000000136 0.000006480 0.000008343 -0.000002560 -0.000006964 -0.000036882 -0.000026507 -0.000001782 -0.000007959 0.000004361 -0.000014184 -0.000009868 -0.000008394 0.000000073 -0.000018449 0.000003658 -0.000003393 0.000003186 0.000004317 0.000004135 0.000006702 0.000005318 0.000002002 0.000002177 0.000004726 -0.000002835 -0.000004865 0.000004811 0.000001919 0.000001179 0.000001457 0.000002568 283.6476999999998 AuxInfo=1/0/N:21,19,20,16,17,14,15,11,12,5,6,7,8,13,18,9,10,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1/rA:38ClO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s9;s9;s10;s11;s12;s13;s13;s1s14s15;s16;s17;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000259483 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.6476999999998 0 1 AuxInfo=1/0/N:21,19,20,16,17,14,15,11,12,5,6,7,8,13,18,9,10,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1/rA:38ClO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s9;s9;s10;s11;s12;s13;s13;s1s14s15;s16;s17;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31862.inp" -scrdir="/scratch/" chk=000259483-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 000259483 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 35 16 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 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 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| 0.000491 0.000087 0.069291 0.024787 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.280626e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1615.8027090532 252 584 252 79 79 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 0 283.6476999999998 AuxInfo=1/0/N:21,19,20,16,17,14,15,11,12,5,6,7,8,13,18,9,10,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1/rA:38ClO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s9;s9;s10;s11;s12;s13;s13;s1s14s15;s16;s17;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.932058 0.000000 6.073835 4.966012 0.000000 8.996704 2.315255 2.922904 0.000000 6.957155 4.607804 1.474207 2.488161 0.000000 6.964609 4.216414 1.476500 2.493008 2.513521 0.000000 8.299680 3.689865 2.477432 1.481571 1.542419 2.760735 0.000000 8.316260 2.708678 2.485139 1.485152 2.783819 1.537291 2.517051 0.000000 4.672223 6.324078 1.401614 4.324509 2.509139 2.513660 3.751533 3.762516 0.000000 10.353165 1.276059 4.287171 1.394579 3.705257 3.767709 2.561805 2.449509 5.685408 0.000000 4.118152 7.216871 2.466740 5.208146 2.927347 3.819155 4.388915 4.859612 1.430920 6.506479 0.000000 4.118237 7.090343 2.467648 5.213249 3.813602 2.931828 4.841048 4.393192 1.430794 6.573629 2.448950 0.000000 11.276337 2.420243 5.274244 2.504551 4.390059 4.979873 3.030501 3.845871 6.648067 1.507402 7.314255 7.639626 0.000000 2.804026 8.577271 3.756134 6.586883 4.330796 4.980194 5.768473 6.140356 2.473977 7.899848 1.409363 2.825574 8.718066 0.000000 2.803857 8.469487 3.756519 6.590820 4.973235 4.336634 6.120807 5.776712 2.473571 7.954780 2.824983 1.409365 8.993332 2.448372 0.000000 11.343242 3.628589 5.523086 3.079661 4.626011 5.315496 3.121612 4.502319 6.827785 2.573769 7.480258 7.776286 1.419444 8.841558 9.095445 0.000000 12.374328 2.908809 6.422219 3.696922 5.438587 6.180805 4.241388 4.911518 7.779257 2.502326 8.332912 8.838511 1.419231 9.739593 10.175409 2.447985 0.000000 1.828721 9.120597 4.245115 7.167992 5.169272 5.176276 6.498669 6.513887 2.843503 8.525578 2.433532 2.433866 9.459699 1.407161 1.407148 9.558092 10.567708 0.000000 12.470815 4.796110 6.805880 4.466695 5.794503 6.697599 4.353178 5.906048 8.061363 3.858717 8.597923 9.051358 2.457089 9.934535 10.332015 1.412589 2.825295 10.718628 0.000000 13.404905 4.279526 7.545909 4.908538 6.451575 7.398663 5.206902 6.220494 8.872770 3.810233 9.337874 9.971543 2.455743 10.729944 11.286274 2.825686 1.410292 11.617805 2.447491 0.000000 13.452069 5.062625 7.715389 5.222583 6.607389 7.623978 5.255690 6.642885 9.000765 4.343724 9.459715 10.069760 2.839667 10.821306 11.360226 2.449311 2.448769 11.689395 1.413892 1.415551 0.000000 6.627965 5.592099 2.116398 3.424219 1.106592 3.374832 2.153994 3.851012 2.653605 4.584017 2.646629 3.993740 5.016818 3.950968 4.957042 5.018558 6.045150 4.928735 6.025754 6.892438 6.886002 0.000000 7.268442 4.498994 2.154218 2.780089 1.112092 3.095172 2.184800 3.007954 3.035275 3.751441 3.189501 4.387328 4.469194 4.563303 5.466639 4.976739 5.282772 5.527784 6.100449 6.341015 6.700659 1.789392 0.000000 6.648129 4.779483 2.116187 3.424300 3.378219 1.105671 3.830626 2.145061 2.662345 4.575436 4.006870 2.655782 5.903764 4.974607 3.965537 6.341340 7.033675 4.946946 7.738606 8.311502 8.622978 4.209168 3.780953 0.000000 7.249082 4.576178 2.152339 2.808423 3.084911 1.112428 2.976520 2.184296 3.023398 4.034289 4.373549 3.176466 5.096433 5.450132 4.547413 5.175290 6.414264 5.510093 6.522867 7.540836 7.590915 3.760540 3.894541 1.785973 0.000000 9.013693 3.894709 3.424125 2.120715 2.171887 3.837895 1.102132 3.399696 4.607259 2.680519 4.998066 5.803014 2.629728 6.368874 7.019691 2.659348 3.660191 7.249527 3.685128 4.451068 4.463609 2.478787 2.484277 4.884659 4.068780 0.000000 8.245393 4.343322 2.735016 2.144337 2.167621 2.914080 1.108873 3.038251 3.860402 3.197071 4.595211 4.764163 3.500085 5.882062 6.017904 3.161231 4.835259 6.481683 4.327670 5.660700 5.454020 2.445902 3.089436 4.013763 2.715306 1.786546 0.000000 9.050508 2.505920 3.439420 2.113376 3.854196 2.181877 3.374714 1.103445 4.630975 2.624643 5.833021 5.020042 4.059636 7.054181 6.396722 4.735476 5.083432 7.283172 6.128735 6.401547 6.848351 4.894490 4.101599 2.499969 2.486207 4.211404 3.721812 0.000000 8.317460 2.805938 2.785161 2.134933 2.995660 2.183070 3.083410 1.108308 3.920981 2.817585 4.843956 4.637112 4.243181 6.099198 5.933065 5.131251 5.069096 6.551154 6.488662 6.435123 7.047823 4.097593 2.814696 2.447020 3.100561 3.799480 3.841792 1.772966 0.000000 4.958414 7.006606 2.723859 5.041246 2.604588 4.177605 4.101579 4.935507 2.198981 6.235213 1.093871 3.451052 6.902513 2.154720 3.918038 7.102238 7.808415 3.413839 8.133880 8.744453 8.893726 2.164071 2.633414 4.540289 4.808730 4.494740 4.467280 5.993494 4.831360 0.000000 4.957804 6.786421 2.726196 5.051500 4.173757 2.606795 4.915060 4.096352 2.199345 6.363953 3.451363 1.093710 7.500934 3.918548 2.154274 7.631654 8.745924 3.413759 8.948661 9.910810 10.004370 4.530417 4.820431 2.162896 2.626137 5.965272 4.746445 4.507160 4.483938 4.375665 0.000000 2.934893 9.321447 4.638512 7.347071 4.970051 5.947704 6.435591 7.008833 3.463136 8.611471 2.174475 3.919713 9.336804 1.094169 3.439287 9.454824 10.279998 2.176065 10.467794 11.205739 11.294381 4.450359 5.072873 5.989783 6.450731 6.897121 6.599544 7.972607 6.895972 2.475556 5.012668 0.000000 2.934432 9.148019 4.639101 7.353358 5.940542 4.975255 6.986317 6.440105 3.462638 8.701440 3.919085 2.174237 9.787641 3.439199 1.094123 9.868537 11.003216 2.175925 11.124126 12.134981 12.193151 5.971417 6.467412 4.463197 5.057733 7.935820 6.807668 6.922601 6.639765 5.012110 2.474642 4.342215 0.000000 10.666683 3.932936 4.981174 2.866534 4.258753 4.736752 2.735434 4.187243 6.229325 2.810897 6.970273 7.069064 2.185640 8.286401 8.372510 1.095740 3.443953 8.901522 2.172265 3.920898 3.437966 4.600192 4.837449 5.786136 4.417543 2.573193 2.424918 4.422152 4.993859 6.717227 6.874933 8.959454 9.094748 0.000000 12.512419 2.636047 6.597533 3.927611 5.689866 6.304441 4.680157 4.907224 7.941105 2.664831 8.491187 8.990137 2.167212 9.889491 10.319901 3.432213 1.094881 10.712708 3.919465 2.186340 3.447441 6.406784 5.357234 7.036595 6.683033 4.205511 5.424511 5.033027 4.848688 7.964910 8.898451 10.425626 11.142906 4.338648 0.000000 12.687819 5.734001 7.256957 5.166205 6.287651 7.193195 4.866301 6.582995 8.433829 4.744416 8.952437 9.369176 3.447410 10.232305 10.602338 2.175583 3.920635 10.982629 1.095541 3.441548 2.180015 6.377100 6.727177 8.259213 6.882360 4.246717 4.611534 6.806952 7.264333 8.525360 9.262468 10.754426 11.365342 2.495882 5.014510 0.000000 14.276117 4.958088 8.455446 5.835059 7.333234 8.324480 6.176596 7.079535 9.771669 4.675689 10.180116 10.901403 3.446455 11.566938 12.206663 3.921152 2.174196 12.498359 3.440837 1.095476 2.180699 7.777097 7.107019 9.195431 8.532967 5.391017 6.700521 7.241819 7.179256 9.533497 10.863586 11.997442 13.072755 5.016282 2.520378 4.348008 0.000000 14.353704 6.129525 8.722042 6.300095 7.574793 8.677350 6.248881 7.730442 9.976528 5.439042 10.377022 11.059747 3.935341 11.716136 12.327011 3.442270 3.441506 12.615400 2.180307 2.181966 1.095675 7.766113 7.669818 9.690711 8.610874 5.408728 6.388260 7.934100 8.136439 9.774686 11.014080 12.143141 13.167677 4.341713 4.355298 2.512774 2.513457 0.000000 C17H17ClN2O 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 0 283.6476999999998 AuxInfo=1/0/N:21,19,20,16,17,14,15,11,12,5,6,7,8,13,18,9,10,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1/rA:38ClO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s9;s9;s10;s11;s12;s13;s13;s1s14s15;s16;s17;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9655920 0.0882182 0.0843616 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68387 LenC2= 11112 LenP2D= 35369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.22D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1301.26492223414 -1301.17179359268 0.093128641462 -1301.43089457780 -0.259100985125 -1301.47112778339 -0.040233205589 -1301.58442616983 -0.113298386437 -1301.58941272550 -0.004986555676 -1301.59089195808 -0.001479232574 -1301.59108371886 -0.000191760786 -1301.59110185394 -0.000018135077 -1301.59103330371 0.000068550229 -1301.59103540198 -0.000002098271 -1301.59103413975 0.000001262228 -1301.59103717362 -0.000003033865 -1301.59103724280 -0.000000069182 -1301.59103724780 -0.000000004997 -1301.59103724829 -0.000000000492 -1301.59103724834 -0.000000000051 -1301.59103724831 0.000000000026 -1301.59103725 18 1.296037968410e+03 -6.281781383221e+03 2.068349668510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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= 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= 402652548 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= 720000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 5.62D+02 1.41D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.40D+02 2.36D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 7.95D-01 1.53D-01. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.23D-03 5.02D-03. 86 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.49D-07 5.35D-05. 9 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.65D-11 6.03D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 6.54D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 553 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.756 10.007 169.798 14.442 2.395 143.522 511.047 10.959 339.082 44.281 -0.408 285.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4232.400S 2018-02-21T02:17:39.000+01:00 -100.69280 -18.73371 -14.04198 -14.03085 -10.00238 -9.95795 -9.95705 -9.95509 -9.95334 -9.95242 -9.94599 -9.92980 -9.92339 -9.92131 -9.92082 -9.91859 -9.91728 -9.91715 -9.91704 -9.91159 -9.91142 -9.17182 -6.99752 -6.98377 -6.98367 -0.94921 -0.89221 -0.85377 -0.79814 -0.79001 -0.75197 -0.72822 -0.70609 -0.68941 -0.68801 -0.68614 -0.63992 -0.62587 -0.58624 -0.56026 -0.55897 -0.55245 -0.53524 -0.50634 -0.49514 -0.47744 -0.47564 -0.45525 -0.44094 -0.42736 -0.41842 -0.41036 -0.40645 -0.40111 -0.39843 -0.39395 -0.38960 -0.38538 -0.37296 -0.36693 -0.35688 -0.35205 -0.34751 -0.34141 -0.34006 -0.33188 -0.32318 -0.31709 -0.31289 -0.30932 -0.29237 -0.26014 -0.24214 -0.24036 -0.23987 -0.23480 -0.21453 -0.20221 -0.17172 -0.07388 -0.05064 -0.04675 -0.02682 -0.00665 -0.00432 0.04841 0.06709 0.07336 0.08304 0.09038 0.09328 0.09447 0.09910 0.10396 0.10853 0.11926 0.12410 0.12900 0.13018 0.13314 0.13893 0.14341 0.14924 0.15225 0.16108 0.16451 0.16947 0.17855 0.19264 0.19695 0.20116 0.20509 0.20970 0.21356 0.22029 0.24475 0.24809 0.25019 0.25614 0.26204 0.26887 0.27749 0.28170 0.28690 0.28842 0.29253 0.31179 0.31212 0.31628 0.32405 0.32974 0.33255 0.33800 0.34158 0.35168 0.35663 0.35920 0.36587 0.37010 0.37232 0.37493 0.38477 0.38585 0.38749 0.39451 0.40168 0.40277 0.41504 0.41547 0.41811 0.42928 0.43279 0.44016 0.44614 0.45594 0.46607 0.47152 0.47829 0.49090 0.49893 0.50660 0.51318 0.52123 0.53099 0.54941 0.56850 0.59046 0.59851 0.60968 0.61591 0.61770 0.62446 0.62596 0.64325 0.65397 0.67620 0.68888 0.69884 0.69998 0.71798 0.73461 0.75336 0.77816 0.79567 0.80226 0.81037 0.83293 0.84438 0.86995 0.88053 0.89829 0.90694 0.91449 0.92753 0.93447 0.95865 0.96677 0.97253 0.98013 0.99002 1.00706 1.01362 1.02572 1.03261 1.04958 1.06422 1.08272 1.10522 1.11909 1.12254 1.14552 1.15053 1.15492 1.17295 1.20321 1.25067 1.26457 1.27035 1.30876 1.32351 1.33262 1.34382 1.45487 1.47555 1.54629 1.63209 1.69307 5.88492 5.91625 5.91951 8.81504 22.27215 22.28602 22.47956 22.49550 22.53189 22.54234 22.55568 22.56491 22.57919 22.59767 22.62332 22.63901 22.64729 22.66798 22.69519 22.76416 22.77062 31.50773 31.55530 41.56377 217.71663 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 Cl O N 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 -0.078421 -0.280411 -0.175389 -0.145771 -0.400683 -0.418202 -0.394889 -0.369837 0.449249 0.152853 -0.352125 -0.352317 0.242637 -0.219981 -0.219358 -0.309220 -0.366561 -0.117926 -0.250917 -0.223585 -0.226505 0.230891 0.222455 0.235219 0.218781 0.259149 0.215826 0.257580 0.238761 0.237990 0.238963 0.248784 0.248981 0.239070 0.267747 0.231250 0.232649 0.233262 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 N N C C C C C C C C C C C C C C C C C -0.078421 -0.280411 -0.175389 -0.145771 0.052664 0.035798 0.080085 0.126505 0.449249 0.152853 -0.114135 -0.113354 0.242637 0.028803 0.029623 -0.070150 -0.098814 -0.117926 -0.019667 0.009063 0.006757 0.00000 -1.07699080e+00 -1.03762087e+00 4.24212173e-01 3.31755596e+02 1.00067098e+01 1.69797526e+02 1.44418566e+01 2.39498026e+00 1.43522497e+02 -14.0153 -4.7700 -0.0021 -0.0018 -0.0009 1.8571 13.2770 31.8629 45.4208 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 12.8508 31.7752 45.3384 64.2485 77.5989 99.4447 106.9296 126.0847 169.8157 182.3764 211.6571 234.8461 269.0806 278.1966 301.6691 327.2301 339.0868 370.7201 403.7825 416.3032 422.9192 445.5065 488.9370 492.2862 503.3028 561.4292 613.9611 620.5355 625.2830 632.0780 684.6660 691.7941 705.5446 706.9056 729.1586 788.5282 791.7924 802.2420 857.5681 860.3528 868.2855 921.9581 929.9715 936.3682 938.2563 971.3141 981.5364 981.8980 990.0871 1001.6073 1003.7231 1028.9009 1052.7537 1075.1507 1078.7459 1081.8381 1084.5403 1118.8384 1149.0143 1173.9203 1178.1148 1189.3658 1194.4250 1196.3095 1216.5442 1247.0185 1261.0067 1278.1585 1303.2999 1316.7176 1339.9007 1352.7258 1358.2416 1361.6601 1379.5925 1380.6564 1381.8819 1385.3538 1416.8324 1432.4170 1471.0274 1474.1548 1481.9572 1486.5269 1487.6305 1498.4494 1543.4218 1569.5087 1590.3524 1610.1198 1615.1740 2927.4323 2934.5678 2970.7432 2984.8967 3021.7269 3029.7449 3066.1899 3078.0332 3127.1548 3135.6134 3147.1656 3149.4485 3149.6212 3157.9444 3168.8403 3169.2750 3172.9018 6.0120 5.7180 3.7972 6.0954 5.2911 3.3371 5.2721 6.0714 3.6817 6.5855 5.1316 3.7969 4.6354 2.2890 4.2009 5.8935 2.9091 7.3104 2.8429 3.0316 4.4728 3.9425 3.5068 3.8552 2.7431 4.0684 6.4238 5.6733 6.7273 2.5217 4.8697 3.1400 2.3632 2.3895 5.0278 2.2889 1.2695 1.7751 1.3683 1.7904 2.6114 1.3333 2.7025 1.5833 1.3935 2.0733 1.3885 4.1495 5.8942 1.3438 2.5516 2.1405 1.9607 2.0584 2.5407 2.0391 1.7283 1.3983 2.4132 1.0565 2.9302 1.1161 1.2032 1.6181 1.2232 1.7989 1.5147 1.4949 1.3484 1.3289 1.4255 1.6074 1.6731 1.4156 2.5559 6.5137 2.4177 3.6651 3.7013 2.2417 1.1217 1.1249 2.1999 1.2598 1.0884 2.0159 9.5152 7.5149 6.2983 6.0266 6.2622 1.0686 1.0690 1.0672 1.0667 1.0949 1.0926 1.0964 1.0952 1.0849 1.0881 1.0928 1.0875 1.0872 1.0962 1.0962 1.1011 1.0970 0.0006 0.0034 0.0046 0.0148 0.0188 0.0194 0.0355 0.0569 0.0626 0.1291 0.1354 0.1234 0.1977 0.1044 0.2252 0.3718 0.1971 0.5919 0.2731 0.3096 0.4714 0.4610 0.4939 0.5505 0.4094 0.7555 1.4267 1.2871 1.5497 0.5936 1.3450 0.8854 0.6931 0.7035 1.5750 0.8385 0.4689 0.6731 0.5929 0.7808 1.1600 0.6677 1.3771 0.8179 0.7228 1.1525 0.7881 2.3571 3.4043 0.7943 1.5146 1.3351 1.2803 1.4019 1.7420 1.4061 1.1977 1.0313 1.8771 0.8578 2.3962 0.9302 1.0113 1.3644 1.0666 1.6481 1.4191 1.4389 1.3494 1.3575 1.5079 1.7330 1.8186 1.5464 2.8662 7.3156 2.7201 4.1443 4.3776 2.7100 1.4301 1.4403 2.8466 1.6402 1.4192 2.6669 13.3548 10.9069 9.3855 9.2053 9.6253 5.3958 5.4237 5.5494 5.5995 5.8901 5.9093 6.0735 6.1136 6.2507 6.3030 6.3771 6.3556 6.3544 6.4408 6.4854 6.5164 6.5070 1.6716 0.2653 0.1831 3.4751 0.6098 0.5228 2.2082 2.0738 4.7341 1.7226 4.2347 4.6600 0.6813 3.9708 1.1602 3.9268 3.0677 14.2865 0.3203 0.5041 5.5241 4.0864 1.5334 1.4453 21.8523 2.8306 0.9899 35.5102 2.0379 0.8280 10.3281 1.2493 26.7086 60.2530 23.4095 28.6913 1.1158 84.2480 3.5212 1.1814 8.0744 1.0763 6.6469 8.0201 3.1620 0.3083 1.6901 27.4114 0.3179 0.9885 76.6974 2.3338 6.2554 0.9477 19.9108 9.5135 8.3478 5.5871 15.4303 0.7093 27.1132 10.3824 8.8254 10.7601 158.0495 12.5278 19.6947 41.1489 0.7617 0.6232 1.2633 0.1767 54.7105 22.6364 221.3592 1.2960 82.1859 172.1950 1.7701 10.1456 73.1841 77.2567 5.4302 125.7441 4.4839 178.8544 227.5778 2.1566 14.8814 4.6203 136.3777 84.0829 31.8149 40.9033 20.0403 29.0455 29.5141 14.6921 13.7461 1.7239 3.6844 25.9299 2.2316 21.0231 20.7639 14.8791 19.4051 1.7048 17 8 7 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 -0.01 -0.06 0.18 -0.07 0.04 0.11 0.01 0.05 -0.18 0.00 0.02 -0.09 0.01 0.08 -0.23 0.00 0.03 -0.13 0.02 0.01 -0.20 -0.02 0.03 -0.09 0.00 0.03 -0.10 -0.03 0.02 0.03 0.03 0.05 -0.10 -0.03 -0.01 -0.02 0.00 0.00 0.05 0.03 0.02 -0.02 -0.04 -0.04 0.07 0.09 -0.07 0.00 -0.07 0.04 0.13 0.00 -0.03 0.07 0.11 -0.09 0.03 -0.05 0.02 0.15 0.04 -0.05 0.10 0.02 0.08 -0.30 -0.01 0.15 -0.22 -0.01 0.05 -0.13 0.03 0.00 -0.13 0.02 0.03 -0.23 0.05 -0.06 -0.22 -0.02 0.01 -0.06 -0.05 0.05 -0.09 0.07 0.08 -0.17 -0.06 -0.03 -0.02 0.06 0.03 -0.02 -0.06 -0.07 0.13 0.15 -0.10 -0.06 -0.14 0.09 0.17 0.19 -0.14 -0.01 -0.10 0.05 0.21 0.06 -0.06 0.13 0.06 0.15 -0.02 0.04 -0.04 -0.05 0.01 -0.12 0.06 0.02 -0.09 -0.09 0.04 -0.10 -0.02 -0.01 -0.10 0.01 -0.01 -0.10 -0.10 0.03 -0.11 -0.08 0.02 -0.08 0.05 0.02 -0.05 -0.06 0.06 -0.05 0.04 -0.01 -0.06 0.07 -0.03 0.00 -0.02 0.07 0.02 0.02 0.00 0.01 0.05 0.00 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