Gaussian 09 GINC-KIMIK2027 CBGUSER 000225850 EM64L-G09RevD.01 9-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 243.15466099999986 0 1 AuxInfo=1/0/N:15,16,13,14,11,9,10,7,8,12,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:15.4,16.1/rA:39S1P4OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s7;s8;s9s10;s3s6;s4;s5;s13;s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20133.inp" -scrdir="/scratch/" chk=000225850.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225850 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 32 31 16 16 16 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 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 4 5 12 13 14 7 8 12 17 9 18 19 10 20 21 11 22 23 11 24 25 26 27 28 29 15 30 31 16 32 33 34 35 36 37 38 39 1.897 1.6515 1.6319 1.6413 1.454 1.4686 1.466 1.5426 1.5397 1.5383 1.1204 1.5353 1.1066 1.1058 1.5349 1.1093 1.1061 1.5349 1.1061 1.1069 1.5341 1.1116 1.1063 1.1073 1.1056 1.1056 1.1097 1.5159 1.1077 1.1061 1.5166 1.1081 1.1067 1.0951 1.101 1.1035 1.0958 1.0994 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 1 1 1 3 3 4 2 2 2 7 7 7 8 8 12 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 3 3 3 6 6 28 4 4 4 15 15 30 5 5 5 16 16 32 13 13 13 34 34 35 14 14 14 37 37 38 2 2 2 2 2 2 3 4 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 5 4 5 5 12 13 14 8 12 17 12 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.0464 112.6064 119.7997 106.3021 97.4233 101.382 118.3605 116.7905 116.5149 110.12 110.0606 108.1171 111.9539 108.742 107.732 110.7134 109.9986 110.2414 109.6959 109.6746 106.4239 110.7053 110.8449 110.253 109.0067 110.0436 105.871 111.4052 109.761 109.79 109.9078 109.7866 106.0487 111.5925 109.213 109.7257 110.2243 109.9254 106.0033 111.3851 109.6672 109.974 109.5646 110.0357 106.0734 109.2586 112.0614 100.6408 113.5718 112.1748 108.4244 103.6661 106.3135 111.1709 112.4915 112.4646 110.3847 102.9107 109.724 108.5548 112.0096 112.2509 111.0254 111.5966 110.5112 111.9337 107.9922 108.2883 106.2933 111.4539 111.0434 111.2443 108.1038 108.2362 106.5639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 8 8 8 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 8 8 8 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 4 4 4 5 5 5 12 12 12 13 13 13 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 13 13 13 14 14 14 6 28 29 15 30 31 16 32 33 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 3 28 29 3 28 29 3 28 29 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -43.5004 83.2974 -172.4937 -175.4493 55.1331 -46.1809 -45.2437 81.8448 -169.7954 -90.483 36.2914 151.3238 -155.3458 85.8792 -34.2898 175.7499 56.368 -65.1244 -57.6586 63.7447 -179.1972 178.4478 -60.1489 56.9092 61.0203 -177.5764 -60.5183 57.5127 178.6085 -64.4935 -179.6989 -58.6031 58.2949 -60.7824 60.3133 177.2113 -138.9865 95.1029 -28.2775 98.1914 -27.7193 -151.0997 -21.3202 -147.2308 89.3888 56.2469 178.2151 -65.5878 -65.3348 56.6335 172.8306 178.1187 -59.913 56.2841 -56.1167 65.9996 -178.2082 -178.2941 -56.1778 59.6144 66.0122 -171.8715 -56.0793 -54.3947 67.0629 -176.6582 -176.2779 -54.8203 61.4585 67.442 -171.1004 -54.8216 54.359 -67.1584 176.5869 -67.1733 171.3094 55.0546 176.3354 54.818 -61.4367 -167.2694 -47.0847 71.1813 -52.8416 67.3432 -174.3908 72.5496 -167.2656 -48.9996 -179.6582 -59.066 59.4429 -61.8756 58.7166 177.2256 63.8215 -175.5863 -57.0773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 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 39 39 39 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= 11325 NPrTT= 54359 LenC2= 10209 LenP2D= 31494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.80D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00408 0.00467 0.00505 0.00531 0.00546 0.00585 0.00760 0.00892 0.01570 0.01822 0.01903 0.02095 0.02882 0.03594 0.03666 0.03934 0.04136 0.04624 0.04760 0.04801 0.04827 0.05449 0.05512 0.05544 0.05553 0.05601 0.05621 0.05676 0.05696 0.05764 0.05811 0.05828 0.06057 0.06113 0.06502 0.08051 0.08084 0.08108 0.08118 0.08187 0.08295 0.08649 0.10986 0.11037 0.11636 0.11968 0.12032 0.12456 0.13126 0.13381 0.13456 0.13910 0.14247 0.15558 0.15811 0.15917 0.15983 0.16000 0.16005 0.16034 0.16195 0.17768 0.19853 0.20809 0.21222 0.21383 0.22217 0.22773 0.23606 0.25132 0.27055 0.27466 0.27709 0.27968 0.28699 0.28862 0.28940 0.29244 0.30587 0.30795 0.30965 0.31636 0.32474 0.32728 0.32821 0.32870 0.32908 0.32939 0.32967 0.32990 0.33005 0.33020 0.33030 0.33042 0.33067 0.33101 0.33152 0.33218 0.33565 0.33737 0.33834 0.34137 0.34286 0.34349 0.36070 0.37329 0.40740 0.43320 0.44237 0.47383 RFO step: Lambda=-6.94588863D-08. 1 2 3 0.00129754 0.00000191 0.00000000 0.00000103 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 3.89205 3.29180 3.24561 3.27096 2.81657 2.83990 2.81990 2.93571 2.92673 2.90122 2.10009 2.92477 2.09920 2.09525 2.92370 2.09096 2.09820 2.92380 2.09266 2.09750 2.92383 2.09847 2.09208 2.09711 2.09273 2.09711 2.08818 2.88155 2.08575 2.09052 2.88280 2.09247 2.09116 2.09032 2.08424 2.08489 2.08957 2.08431 2.08481 2.03678 1.99971 2.08079 1.84486 1.72584 1.72981 2.11291 2.08755 2.05687 1.92849 1.90629 1.88316 1.96956 1.89459 1.87915 1.94561 1.90426 1.92251 1.90444 1.91934 1.86579 1.94454 1.92654 1.90085 1.92256 1.90915 1.85800 1.94512 1.91796 1.90455 1.92515 1.90480 1.86433 1.94445 1.90812 1.91716 1.90462 1.92393 1.86370 1.93974 1.90570 1.92201 1.90380 1.92591 1.86497 1.95466 1.90518 1.81308 1.94417 1.93363 1.90838 1.84132 1.88876 1.89836 1.96328 1.95896 1.90983 1.85559 1.89761 1.89510 1.95234 1.95286 1.90818 1.91502 1.93023 1.93517 1.89397 1.89533 1.89322 1.91485 1.93128 1.93374 1.89435 1.89269 1.89603 -0.32101 1.92486 -2.57552 -3.04228 0.97329 -0.80657 -0.91217 1.31279 -3.09228 -1.80368 0.35763 2.39189 -3.06203 1.11616 -0.95714 3.03800 0.93330 -1.14123 -0.96963 1.13485 -3.10531 3.13709 -1.04161 1.00141 1.09913 -3.07957 -1.03655 0.97338 3.11525 -1.13405 3.11329 -1.02802 1.00587 -1.08840 1.05347 3.08736 -2.94954 1.19434 -0.93414 1.18137 -0.95793 -3.08641 -0.90904 -3.04834 1.10636 0.96677 3.10633 -1.13805 -1.13761 1.00195 3.04076 3.10427 -1.03935 0.99945 -0.97555 1.13098 -3.11254 -3.11970 -1.01317 1.02649 1.12700 -3.04965 -1.00999 -0.95666 1.14426 -3.09634 -3.09208 -0.99116 1.05143 1.14801 -3.03425 -0.99167 0.96061 -1.14143 3.09803 -1.14797 3.03317 0.98945 3.09370 0.99166 -1.05206 -3.12645 -1.03769 1.06318 -1.07096 1.01780 3.11867 1.09199 -3.10244 -1.00157 3.13846 -1.05495 1.04920 -1.07570 1.01407 3.11823 1.07219 -3.12122 -1.01707 0.00003 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00006 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00001 -0.00007 0.00002 0.00002 0.00003 -0.00003 0.00000 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00007 -0.00003 -0.00006 0.00017 -0.00003 0.00003 -0.00002 0.00006 -0.00007 0.00005 -0.00005 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00003 -0.00002 0.00006 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00027 0.00043 0.00034 -0.00134 -0.00145 -0.00141 -0.00055 -0.00064 -0.00051 0.00031 0.00020 0.00012 0.00099 0.00107 0.00110 -0.00048 -0.00048 -0.00044 0.00008 0.00007 0.00004 0.00019 0.00017 0.00015 0.00015 0.00013 0.00011 -0.00025 -0.00014 -0.00027 -0.00048 -0.00037 -0.00050 -0.00030 -0.00018 -0.00031 -0.00040 -0.00028 -0.00032 -0.00030 -0.00017 -0.00022 -0.00043 -0.00031 -0.00036 0.00016 0.00010 0.00011 0.00022 0.00016 0.00017 0.00017 0.00012 0.00013 0.00015 0.00018 0.00017 0.00005 0.00008 0.00007 0.00017 0.00020 0.00019 -0.00024 -0.00023 -0.00018 -0.00015 -0.00014 -0.00009 -0.00022 -0.00021 -0.00017 0.00010 0.00010 0.00009 0.00009 0.00009 0.00008 0.00003 0.00003 0.00002 0.00056 0.00051 0.00051 0.00052 0.00047 0.00047 0.00045 0.00039 0.00040 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00002 -0.00005 -0.00003 -0.00006 0.00012 0.00019 -0.00007 0.00015 0.00022 -0.00002 -0.00005 -0.00010 0.00008 -0.00012 -0.00002 0.00003 0.00001 0.00002 0.00005 -0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00006 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00021 -0.00020 0.00011 0.00000 -0.00014 -0.00027 -0.00011 0.00007 -0.00008 0.00008 -0.00001 -0.00007 0.00018 -0.00010 -0.00001 0.00001 0.00014 0.00002 -0.00010 -0.00008 0.00013 0.00010 -0.00021 -0.00007 -0.00005 0.00009 0.00003 -0.00007 -0.00003 -0.00005 0.00011 0.00000 0.00004 -0.00003 -0.00005 0.00004 0.00002 -0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 -0.00021 -0.00011 0.00010 0.00030 0.00009 -0.00019 0.00011 -0.00002 0.00004 -0.00014 0.00010 -0.00008 0.00004 0.00004 -0.00002 -0.00004 0.00004 -0.00005 -0.00004 -0.00013 0.00017 -0.00001 0.00002 -0.00001 0.00004 -0.00004 -0.00001 0.00004 0.00000 -0.00003 0.00018 0.00056 0.00044 -0.00245 -0.00269 -0.00267 -0.00108 -0.00121 -0.00113 -0.00057 -0.00042 -0.00063 0.00114 0.00126 0.00135 -0.00114 -0.00113 -0.00108 -0.00006 -0.00002 -0.00003 0.00004 0.00007 0.00006 0.00011 0.00015 0.00014 -0.00009 -0.00002 0.00002 -0.00011 -0.00003 0.00001 -0.00015 -0.00007 -0.00003 -0.00021 -0.00013 -0.00016 -0.00011 -0.00002 -0.00005 -0.00023 -0.00015 -0.00018 0.00016 0.00007 0.00002 0.00014 0.00005 0.00000 0.00027 0.00018 0.00013 0.00023 0.00029 0.00022 0.00006 0.00011 0.00005 0.00002 0.00008 0.00001 0.00003 0.00009 0.00005 0.00013 0.00020 0.00015 0.00009 0.00015 0.00011 -0.00026 -0.00029 -0.00028 -0.00027 -0.00030 -0.00029 -0.00028 -0.00031 -0.00031 0.00144 0.00132 0.00133 0.00140 0.00129 0.00130 0.00127 0.00115 0.00116 0.00001 0.00006 -0.00001 0.00006 0.00011 0.00004 -0.00001 0.00004 -0.00003 3.89217 3.29199 3.24555 3.27111 2.81679 2.83988 2.81985 2.93562 2.92681 2.90110 2.10007 2.92480 2.09921 2.09527 2.92375 2.09093 2.09819 2.92377 2.09267 2.09749 2.92377 2.09847 2.09209 2.09711 2.09274 2.09710 2.08821 2.88154 2.08578 2.09051 2.88282 2.09249 2.09115 2.09031 2.08426 2.08490 2.08957 2.08432 2.08483 2.03677 1.99992 2.08059 1.84497 1.72585 1.72967 2.11264 2.08744 2.05694 1.92840 1.90637 1.88315 1.96949 1.89478 1.87906 1.94560 1.90427 1.92265 1.90446 1.91925 1.86571 1.94467 1.92664 1.90064 1.92249 1.90910 1.85808 1.94516 1.91788 1.90452 1.92510 1.90491 1.86433 1.94449 1.90809 1.91711 1.90466 1.92395 1.86368 1.93976 1.90569 1.92198 1.90384 1.92590 1.86496 1.95445 1.90507 1.81318 1.94447 1.93373 1.90819 1.84143 1.88874 1.89840 1.96314 1.95906 1.90975 1.85563 1.89765 1.89508 1.95230 1.95290 1.90813 1.91498 1.93010 1.93534 1.89397 1.89535 1.89321 1.91489 1.93124 1.93373 1.89439 1.89269 1.89600 -0.32083 1.92542 -2.57509 -3.04473 0.97061 -0.80924 -0.91325 1.31158 -3.09341 -1.80425 0.35722 2.39125 -3.06089 1.11742 -0.95579 3.03686 0.93217 -1.14231 -0.96969 1.13483 -3.10534 3.13712 -1.04154 1.00147 1.09924 -3.07943 -1.03641 0.97328 3.11523 -1.13403 3.11318 -1.02806 1.00587 -1.08855 1.05339 3.08733 -2.94975 1.19421 -0.93429 1.18126 -0.95796 -3.08647 -0.90927 -3.04849 1.10619 0.96693 3.10641 -1.13803 -1.13747 1.00200 3.04075 3.10454 -1.03917 0.99958 -0.97532 1.13127 -3.11233 -3.11964 -1.01306 1.02653 1.12703 -3.04958 -1.00998 -0.95663 1.14436 -3.09628 -3.09195 -0.99096 1.05158 1.14810 -3.03410 -0.99155 0.96035 -1.14172 3.09775 -1.14824 3.03287 0.98915 3.09342 0.99135 -1.05237 -3.12501 -1.03637 1.06451 -1.06956 1.01909 3.11997 1.09325 -3.10129 -1.00041 3.13847 -1.05489 1.04919 -1.07564 1.01418 3.11827 1.07218 -3.12118 -1.01710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.006582 0.001298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.130763e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 4 5 12 13 14 7 8 12 17 9 18 19 10 20 21 11 22 23 11 24 25 26 27 28 29 15 30 31 16 32 33 34 35 36 37 38 39 2.0596 1.7419 1.7175 1.7309 1.4905 1.5028 1.4922 1.5535 1.5488 1.5353 1.1113 1.5477 1.1108 1.1088 1.5472 1.1065 1.1103 1.5472 1.1074 1.1099 1.5472 1.1105 1.1071 1.1097 1.1074 1.1097 1.105 1.5249 1.1037 1.1063 1.5255 1.1073 1.1066 1.1061 1.1029 1.1033 1.1058 1.103 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 1 1 1 3 3 4 2 2 2 7 7 7 8 8 12 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 3 3 3 6 6 28 4 4 4 15 15 30 5 5 5 16 16 32 13 13 13 34 34 35 14 14 14 37 37 38 2 2 2 2 2 2 3 4 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 5 4 5 5 12 13 14 8 12 17 12 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 116.6991 114.5748 119.2207 105.7029 98.8835 99.1105 121.0606 119.6076 117.8499 110.4941 109.2226 107.897 112.8472 108.5521 107.6675 111.4753 109.1061 110.1518 109.1164 109.9703 106.902 111.4138 110.3827 108.9108 110.1545 109.386 106.4554 111.4473 109.8908 109.1227 110.3032 109.1371 106.8181 111.4087 109.3275 109.845 109.1266 110.2331 106.7819 111.1391 109.1883 110.123 109.0797 110.3467 106.8552 111.994 109.159 103.8816 111.3929 110.7891 109.3423 105.4998 108.2181 108.7678 112.4879 112.2399 109.4251 106.3174 108.725 108.5811 111.8611 111.8904 109.3308 109.7228 110.5941 110.8768 108.5166 108.5946 108.4734 109.7128 110.6541 110.7954 108.5382 108.443 108.6343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 8 8 8 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 8 8 8 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 4 4 4 5 5 5 12 12 12 13 13 13 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 12 12 12 13 13 13 14 14 14 6 28 29 15 30 31 16 32 33 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 3 28 29 3 28 29 3 28 29 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -18.3926 110.2865 -147.5667 -174.3097 55.7656 -46.213 -52.2633 75.2175 -177.1747 -103.343 20.4909 137.0451 -175.4415 63.9515 -54.8402 174.0646 53.4739 -65.3876 -55.5559 65.0222 -177.9214 179.7419 -59.6799 57.3765 62.9753 -176.4465 -59.3901 55.7704 178.4905 -64.976 178.3784 -58.9015 57.632 -62.3609 60.3593 176.8927 -168.9964 68.4307 -53.5221 67.6873 -54.8856 -176.8384 -52.0844 -174.6573 63.3899 55.392 177.9798 -65.2053 -65.1802 57.4077 174.2226 177.8617 -59.5504 57.2645 -55.8949 64.8003 -178.3356 -178.7459 -58.0506 58.8134 64.5726 -174.7322 -57.8682 -54.8125 65.5614 -177.407 -177.1632 -56.7893 60.2423 65.7763 -173.8498 -56.8183 55.0389 -65.3993 177.5041 -65.7741 173.7877 56.6912 177.256 56.8178 -60.2788 -179.1323 -59.4552 60.9156 -61.3614 58.3157 178.6865 62.5664 -177.7565 -57.3857 179.8206 -60.4443 60.1148 -61.6329 58.1022 178.6612 61.4322 -178.8327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.15466099999986 AuxInfo=1/0/N:15,16,13,14,11,9,10,7,8,12,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:15.4,16.1/rA:39S1P4OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s7;s8;s9s10;s3s6;s4;s5;s13;s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.896981 0.000000 3.029025 1.651480 0.000000 2.939670 1.631915 2.627462 0.000000 3.063793 1.641257 2.474165 2.532593 0.000000 4.362494 3.434573 2.440487 3.418920 4.664625 0.000000 5.696720 4.896248 3.670501 4.952632 6.046243 1.542594 0.000000 4.198889 3.681237 3.347909 3.253849 5.149537 1.539728 2.526741 0.000000 6.814360 5.924242 4.864691 5.589400 7.052717 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2.620506 3.199004 3.127587 2.567528 4.949596 4.832635 4.805681 4.907285 4.548529 5.720838 0.000000 4.297348 3.572948 2.057381 4.725426 4.400918 2.186858 2.713962 3.527543 4.171057 4.739533 5.008553 1.105015 5.234700 4.497738 6.462782 5.841531 2.517458 3.021793 2.469311 3.846848 3.790173 4.825735 4.391355 4.957463 5.652320 5.257002 6.021302 1.806905 0.000000 4.875844 3.037220 3.676023 2.124573 2.604008 5.502341 7.050829 5.295169 7.831476 6.291583 7.680515 5.082293 1.103734 3.991804 2.197925 4.318584 5.264846 7.486426 7.442843 4.283058 5.796115 8.903850 7.730929 6.086994 6.492683 8.111313 8.430633 5.550235 5.682215 0.000000 4.915954 2.975716 2.809675 2.133543 3.254865 4.050297 5.578676 3.957868 6.215038 4.807067 6.147956 3.986815 1.106255 4.557859 2.196789 5.256812 3.624213 6.176536 5.973071 3.046256 4.704781 7.300557 6.009080 4.460837 5.177463 6.720548 6.851966 4.690862 4.591660 1.803936 0.000000 3.209988 2.930430 3.719449 4.362230 2.124548 6.004997 7.067915 6.365131 8.473056 7.894175 8.732176 4.594419 5.073054 1.107287 6.450210 2.193450 6.367968 6.984099 7.153146 5.914471 6.243578 9.244749 8.787578 8.205420 8.325457 8.733505 9.792076 4.376672 4.761059 4.701087 5.284225 0.000000 4.061787 3.024250 2.929500 4.435358 2.122180 5.268975 6.315665 5.984797 7.713425 7.442234 8.217501 3.867580 4.767506 1.106595 6.280933 2.193285 5.390312 6.466564 6.198556 5.609367 6.130074 8.488919 7.848605 7.570319 8.066369 8.408297 9.242880 4.052482 3.731359 4.440436 4.610247 1.806059 0.000000 6.570046 4.916321 5.262804 3.389054 5.053493 6.157924 7.636361 5.578032 7.937022 5.976062 7.486820 6.363568 2.164986 6.484879 1.106150 6.848824 5.726240 8.216209 8.192153 4.542345 6.272336 9.042919 7.668383 5.505040 5.932162 8.075674 7.945139 6.937442 7.082811 2.547582 2.553044 7.149376 6.813130 0.000000 5.566199 4.315718 5.207298 2.645729 4.630375 6.246499 7.733019 5.407398 8.160065 5.996261 7.530656 6.285936 2.173651 6.108861 1.102932 6.571514 6.129801 8.084884 8.416660 4.309148 5.807370 9.245398 8.133588 5.844731 5.760157 7.888272 8.090198 6.582866 7.160785 2.540075 3.108552 6.531578 6.650328 1.793021 0.000000 5.612135 4.280997 4.646523 2.662541 5.026483 5.032053 6.437031 4.128226 6.643517 4.436417 5.981220 5.452250 2.177481 6.493732 1.103278 7.219607 4.810447 6.908017 7.165739 3.105017 4.739630 7.732486 6.536836 4.145734 4.246862 6.471453 6.449798 5.890865 6.342108 3.111441 2.536443 6.965371 6.767123 1.794180 1.790203 0.000000 5.704567 4.902371 5.317340 6.004179 3.389393 7.758424 8.852515 8.326841 10.239178 9.785295 10.673568 6.381971 6.147928 2.165140 7.543777 1.105754 7.828295 8.966368 8.728472 7.793474 8.427255 11.028666 10.346551 9.877265 10.302558 10.842395 11.689883 6.469407 6.263427 5.412564 6.261259 2.542228 2.540996 7.936926 7.672424 8.290012 0.000000 5.162980 4.282411 5.177988 4.998795 2.665456 7.672344 8.954514 7.919469 10.231761 9.335838 10.414907 6.444120 5.127733 2.175019 6.354714 1.102970 7.754171 9.070651 9.041989 7.202032 8.010859 11.122528 10.352980 9.427378 9.685245 10.576729 11.393974 6.501990 6.622254 4.279897 5.525274 2.532721 3.107105 6.771464 6.293211 7.193812 1.792973 0.000000 5.729496 4.348436 4.649759 5.063079 2.664911 7.117818 8.380686 7.621479 9.619401 8.961701 9.992809 5.954347 4.828154 2.177003 6.183900 1.103236 6.981993 8.684266 8.315943 6.957212 7.925537 10.510124 9.577295 8.885993 9.466785 10.314180 10.931279 6.292746 5.933798 3.993627 4.890365 3.108952 2.536153 6.417565 6.414947 7.003675 1.792117 1.792009 0.000000 0.5958640 0.2235548 0.1970779 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= 214 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 54359 LenC2= 10016 LenP2D= 30344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.99D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1396.42009917565 -1396.52331208005 -0.103212904395 -1396.87932909411 -0.356017014061 -1396.87705549624 0.002273597873 -1396.89939800733 -0.022342511090 -1396.90028204010 -0.000884032768 -1396.90035378686 -0.000071746769 -1396.90036609993 -0.000012313067 -1396.90042987675 -0.000063776818 -1396.90043042631 -0.000000549559 -1396.90043048039 -0.000000054085 -1396.90043070841 -0.000000228018 -1396.90043072350 -0.000000015092 -1396.90043072417 -0.000000000668 -1396.90043072420 -0.000000000027 -1396.90043072422 -0.000000000019 -1396.90043072 16 1.392638129020e+03 -6.394619886018e+03 2.053520510795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.92892414e-01 -9.51590834e-01 -7.83589014e-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 16 15 8 8 8 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 1 1 1 -0.011206327 0.040107021 0.075850108 -0.000080014 -0.005303895 -0.012242524 0.009736076 -0.025802965 -0.001085777 0.006547365 0.021234516 -0.022488619 -0.024228098 -0.011551965 -0.016275470 0.002304005 -0.002530266 0.006296714 0.000969886 -0.003334105 -0.003012259 -0.006828510 0.006767089 -0.002979638 0.007690121 -0.003559553 0.000235870 0.001266252 0.007686918 -0.000167712 0.005184720 0.003611527 -0.003737931 0.015073742 -0.019988885 -0.001742296 -0.002105388 0.008087292 -0.016486287 -0.010521195 -0.008140257 -0.005166821 0.006097818 0.003915701 -0.005261525 -0.006801881 -0.004122573 -0.001885206 0.002219534 -0.000320260 0.006707773 0.000223424 0.001497245 0.002072366 -0.001282325 -0.001753194 -0.000055369 0.001525104 -0.002231357 0.000961233 0.002584921 -0.001463059 0.001828016 0.001349212 -0.000491969 -0.000031876 -0.001941676 0.000056533 -0.001312466 0.004617032 -0.000628694 0.002005093 -0.000029307 0.001166867 -0.000311557 -0.000482979 -0.000268308 0.001956148 0.001160145 0.000441487 -0.001173503 -0.002102780 0.002754273 -0.000373165 0.006197935 0.004625334 0.000809560 0.003373450 -0.002750092 -0.001962127 -0.001820782 -0.000073759 0.000375669 0.001928033 -0.001495595 0.000221546 -0.001479103 0.000431914 0.002508680 -0.000236685 -0.002101048 -0.006907678 -0.003460253 0.001110376 -0.000125801 -0.004166199 -0.002465807 -0.001186979 -0.003440887 -0.004048102 0.003758566 -0.001065307 0.003614984 0.001400107 0.003230917 -0.002683368 -0.001014863 0.075850108 0.010335778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1396.93866343461 -1396.93867957215 -0.000016137540 -1396.93867940532 0.000000166835 -1396.93867966531 -0.000000259992 -1396.93867967746 -0.000000012149 -1396.93867967950 -0.000000002047 -1396.93867967967 -0.000000000166 -1396.93867967966 0.000000000007 -1396.93867968 8 1.391380131711e+03 -6.251124791227e+03 1.982780873087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.058313 -76.506539 -18.793661 -18.793063 -18.792551 -9.959113 -9.955642 -9.950095 -9.900829 -9.895856 -9.893135 -9.893063 -9.889635 -9.885857 -9.885414 -9.881731 -7.659001 -6.475430 -5.685744 -5.671459 -5.671186 -4.691862 -4.691578 -4.691268 -0.973002 -0.926896 -0.926393 -0.753266 -0.712709 -0.688515 -0.686655 -0.663416 -0.662020 -0.612843 -0.573481 -0.562758 -0.543298 -0.533778 -0.510673 -0.492723 -0.464599 -0.460787 -0.428112 -0.426630 -0.419249 -0.407140 -0.399799 -0.387982 -0.379445 -0.374330 -0.367628 -0.360618 -0.349979 -0.343614 -0.340048 -0.329439 -0.328200 -0.325543 -0.318878 -0.305624 -0.297740 -0.295106 -0.293891 -0.282471 -0.272541 -0.266816 -0.257523 -0.256357 -0.250057 -0.237992 -0.211079 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0.94007 0.96597 1.10299 1.12553 1.16087 0.39880 0.37476 0.43776 1.17433 0.81413 0.72640 0.53292 0.85180 0.87580 0.89210 -0.02061 0.02065 0.10761 1.17430 0.81423 0.72146 0.63748 0.85466 0.90844 0.89033 0.07058 0.19299 0.16922 1.17428 0.81420 0.72033 0.64918 0.89578 0.85643 0.91075 0.13519 0.08961 0.18829 1.17431 0.81425 0.72320 0.62582 0.88135 0.86654 0.90322 0.13480 0.08991 0.18328 1.17430 0.81425 0.72258 0.62816 0.85301 0.91130 0.88794 0.05928 0.18548 0.16893 1.17431 0.81428 0.72368 0.62102 0.88582 0.86251 0.90325 0.12989 0.09327 0.17862 1.17447 0.81404 0.74494 0.66318 0.73210 0.95954 0.87430 0.03756 0.22528 0.15400 1.17447 0.81421 0.75135 0.60869 0.97725 0.92264 0.66447 0.18095 0.10191 0.01437 1.17446 0.81425 0.75034 0.60138 0.90046 0.80462 0.86120 0.08716 0.09063 0.12256 1.17423 0.81436 0.72718 0.68028 0.93532 0.88425 0.89811 0.23249 0.14678 0.17000 1.17423 0.81437 0.72759 0.67556 0.87269 0.92465 0.91988 0.13415 0.21181 0.20212 0.51398 0.27999 0.51216 0.29272 0.51492 0.28996 0.51411 0.25178 0.51142 0.28993 0.51494 0.28625 0.51340 0.29343 0.51340 0.29883 0.51476 0.28256 0.51316 0.29418 0.51530 0.28547 0.50731 0.25779 0.51511 0.26221 0.51332 0.24418 0.51377 0.26208 0.51202 0.26075 0.51405 0.26191 0.50657 0.28573 0.50798 0.25479 0.50849 0.26134 0.50665 0.28286 0.50821 0.25651 0.50864 0.26152 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 S P O O O 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 H H H -0.242556 0.927783 -0.485753 -0.482236 -0.498561 0.024867 -0.433679 -0.434031 -0.396686 -0.405235 -0.386646 -0.379416 -0.210324 -0.207064 -0.662996 -0.657049 0.206029 0.195118 0.195116 0.234111 0.198653 0.198820 0.193174 0.187773 0.202681 0.192660 0.199228 0.234894 0.222682 0.242499 0.224145 0.227238 0.224032 0.207700 0.237234 0.230172 0.210497 0.235284 0.229839 0.00000 2.84963084e-01 -1.15784461e+00 -8.40743430e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7243 -2.9429 -2.1370 3.7084 -105.7808 -114.4574 -111.5821 6.8587 3.3703 -7.3093 4.8260 -3.8506 -0.9754 6.8587 3.3703 -7.3093 -6.7422 -54.3320 -41.8884 0.7271 -40.2882 -0.0738 2.6087 -12.0718 -4.1232 14.1689 -5333.0316 -1216.9384 -1374.1981 -162.9158 -14.8941 -231.7771 192.4585 66.2269 193.1567 -1072.0931 -1131.0115 -434.4967 30.6370 3.7430 -86.7880 0 -1396.9386797 6.104E-9 1.793E-5 3.5879808,-2.8628226,-0.7251582,5.0992508,2.5057607,-5.4342633 C01 [X(C11H23O3P1S1)] 0.2849631 -1.1578446 -0.8407434 @ 0.000005441 0.000004043 0.000026205 0.000052330 0.000051244 -0.000031606 -0.000021563 -0.000055686 -0.000018522 -0.000085019 0.000015049 0.000009617 -0.000012301 -0.000000473 0.000000505 -0.000047455 -0.000007707 -0.000001444 -0.000011276 -0.000003274 0.000002052 -0.000004976 0.000000580 -0.000011071 0.000002350 0.000003886 -0.000008683 0.000024240 0.000002757 0.000016990 -0.000011452 0.000000051 0.000012341 0.000057932 0.000028574 -0.000013026 0.000068531 0.000015443 0.000006549 -0.000006276 -0.000005522 -0.000032255 0.000009593 -0.000005781 -0.000008326 -0.000008853 -0.000004478 -0.000000705 0.000007191 -0.000005176 0.000015395 -0.000010204 -0.000003201 0.000007502 0.000004359 -0.000006759 0.000009226 -0.000002208 0.000007018 0.000000292 0.000002089 -0.000010759 0.000009033 -0.000004048 -0.000002914 0.000013416 0.000000385 -0.000006370 0.000008779 0.000001362 0.000000285 0.000006780 0.000000079 0.000002850 0.000009300 0.000002299 -0.000002313 0.000012827 0.000000346 -0.000001297 0.000009391 -0.000019443 -0.000017743 0.000005323 -0.000000846 -0.000008767 0.000019731 0.000003166 0.000002274 -0.000015379 -0.000007273 -0.000007105 -0.000002345 -0.000000634 -0.000003440 -0.000005951 -0.000003808 0.000002828 -0.000005052 0.000002498 0.000003608 -0.000002944 0.000005583 0.000005273 0.000005841 0.000010508 0.000005471 -0.000003816 -0.000003316 -0.000000294 -0.000015341 -0.000001134 0.000005818 -0.000014000 0.000001804 0.000002006 -0.000016628 243.15466099999986 AuxInfo=1/0/N:15,16,13,14,11,9,10,7,8,12,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:15.4,16.1/rA:39S1P4OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s7;s8;s9s10;s3s6;s4;s5;s13;s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000225850 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H23O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.15466099999986 0 1 AuxInfo=1/0/N:15,16,13,14,11,9,10,7,8,12,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:15.4,16.1/rA:39S1P4OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s7;s8;s9s10;s3s6;s4;s5;s13;s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23340.inp" -scrdir="/scratch/" chk=000225850-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225850 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 32 31 16 16 16 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 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 1 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 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 (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| 0.000366 0.000089 0.079749 0.027606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.184196e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1480.0251486324 222 500 222 72 72 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 39 39 39 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 0 243.15466099999986 AuxInfo=1/0/N:15,16,13,14,11,9,10,7,8,12,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:15.4,16.1/rA:39S1P4OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s7;s8;s9s10;s3s6;s4;s5;s13;s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.059584 0.000000 3.240400 1.741946 0.000000 3.183385 1.717504 2.757471 0.000000 3.273929 1.730916 2.638500 2.624372 0.000000 4.472204 3.744312 2.508476 4.168875 5.081967 0.000000 5.446318 5.105604 3.850624 5.666384 6.447484 1.553512 0.000000 4.198951 3.691870 3.116274 3.621703 5.266397 1.548760 2.548883 0.000000 6.639429 6.246855 5.061621 6.466182 7.643667 2.563074 1.547721 2.983897 0.000000 5.660290 5.152843 4.524676 4.772186 6.673851 2.557741 2.982721 1.547157 2.552326 0.000000 6.463148 6.215113 5.387740 6.124704 7.764676 2.998845 2.557435 2.556393 1.547207 1.547222 0.000000 3.516470 2.816906 1.490464 3.831838 3.994888 1.535261 2.518120 2.569460 3.904545 3.936111 4.418043 0.000000 4.591857 2.785440 3.263020 1.502812 3.002116 4.687959 6.239594 4.324865 6.903412 5.231166 6.655705 4.510386 0.000000 3.722553 2.763343 3.289067 4.046724 1.492227 5.742045 6.909813 6.197721 8.265394 7.677112 8.586485 4.395311 4.455645 0.000000 5.558243 4.046558 4.585522 2.410060 4.427069 5.493748 6.988437 4.785303 7.373320 5.325055 6.854342 5.643000 1.524850 5.907999 0.000000 5.083152 4.048805 4.598221 4.989578 2.415176 7.096612 8.310694 7.542074 9.628468 8.970033 9.957953 5.811785 5.077684 1.525510 6.450764 0.000000 5.231173 4.101235 2.672288 4.312075 5.194617 1.111321 2.170146 2.174609 2.805057 2.804248 3.369443 2.151205 4.461906 5.916921 5.238547 7.133307 0.000000 5.091944 5.185039 4.180928 5.892637 6.627174 2.185657 1.110846 2.822904 2.180713 3.392079 2.836056 2.745150 6.696215 7.001486 7.457964 8.473844 3.088272 0.000000 5.978935 5.531576 4.070485 6.270735 6.667380 2.197624 1.108758 3.513589 2.190197 3.989662 3.517061 2.741578 6.733382 6.940708 7.619139 8.289263 2.503114 1.783114 0.000000 3.885290 3.049864 2.797615 2.612320 4.558740 2.194696 3.514495 1.106490 3.993801 2.190366 3.515906 2.822003 3.280182 5.674235 3.701876 6.918913 2.517658 3.831690 4.363364 0.000000 3.668718 3.740882 3.487887 3.879797 5.438621 2.178556 2.818259 1.110319 3.388058 2.183324 2.833562 2.790593 4.887508 6.271783 5.363060 7.692023 3.088836 2.637349 3.829638 1.775711 0.000000 7.396723 7.178294 5.978003 7.503243 8.577555 3.521278 2.188150 3.986921 1.107387 3.514600 2.192986 4.701741 7.990852 9.094851 8.474468 10.484222 3.814766 2.498945 2.524877 5.039098 4.210532 0.000000 7.222922 6.525554 5.200293 6.621722 7.779067 2.840579 2.180128 3.400323 1.109948 2.834894 2.179866 4.230987 6.815941 8.443422 7.247567 9.712853 2.627849 3.093187 2.499586 4.236051 4.074553 1.780325 0.000000 6.292539 5.436807 4.654894 4.895286 6.783255 2.835745 3.397772 2.182671 2.834946 1.110460 2.180122 4.261643 5.026142 7.842056 5.035844 9.030543 2.626936 4.076944 4.226619 2.509249 3.097406 3.846001 2.665888 0.000000 5.845146 5.499793 5.192247 4.878712 7.062859 3.515288 3.986452 2.186836 3.513784 1.107081 2.191872 4.747565 5.404911 8.168588 5.235344 9.435871 3.814087 4.216237 5.036619 2.520434 2.504457 4.358212 3.844932 1.780074 0.000000 6.214783 6.328163 5.686258 6.358136 7.969490 3.415010 2.839757 2.835696 2.180377 2.178980 1.109741 4.616389 7.106388 8.728501 7.331776 10.162130 4.060303 2.667118 3.847114 3.838549 2.661203 2.501454 3.092389 3.091716 2.498727 0.000000 7.505126 7.205732 6.379660 6.959738 8.732079 4.001256 3.517072 3.518003 2.190706 2.193582 1.107424 5.471030 7.373627 9.609731 7.400664 10.948306 4.188551 3.845671 4.356676 4.359174 3.845701 2.536788 2.498181 2.500915 2.539209 1.780616 0.000000 2.813044 2.824237 2.130420 4.024150 4.164290 2.198062 2.848687 2.804787 4.270578 4.241019 4.618857 1.109743 5.004798 4.451567 6.095612 5.956777 3.090951 2.620505 3.199003 3.127586 2.567527 4.949596 4.832636 4.805681 4.907285 4.548528 5.720837 0.000000 4.297348 3.572947 2.057382 4.725426 4.400918 2.186858 2.713963 3.527543 4.171057 4.739533 5.008553 1.105015 5.234700 4.497737 6.462782 5.841531 2.517459 3.021793 2.469311 3.846848 3.790173 4.825736 4.391356 4.957463 5.652321 5.257003 6.021302 1.806905 0.000000 4.875845 3.037220 3.676022 2.124574 2.604008 5.502340 7.050829 5.295169 7.831476 6.291583 7.680515 5.082292 1.103733 3.991805 2.197925 4.318584 5.264845 7.486426 7.442842 4.283057 5.796115 8.903849 7.730929 6.086993 6.492684 8.111312 8.430632 5.550235 5.682215 0.000000 4.915955 2.975716 2.809674 2.133543 3.254864 4.050297 5.578675 3.957868 6.215038 4.807068 6.147956 3.986815 1.106256 4.557859 2.196789 5.256812 3.624213 6.176536 5.973071 3.046256 4.704781 7.300557 6.009080 4.460837 5.177463 6.720548 6.851966 4.690862 4.591660 1.803935 0.000000 3.209988 2.930430 3.719449 4.362229 2.124548 6.004996 7.067914 6.365131 8.473055 7.894175 8.732175 4.594418 5.073053 1.107287 6.450210 2.193450 6.367968 6.984099 7.153145 5.914470 6.243578 9.244749 8.787578 8.205419 8.325457 8.733504 9.792075 4.376671 4.761058 4.701087 5.284225 0.000000 4.061787 3.024249 2.929499 4.435357 2.122180 5.268974 6.315664 5.984797 7.713424 7.442234 8.217500 3.867579 4.767505 1.106595 6.280933 2.193286 5.390311 6.466563 6.198556 5.609366 6.130073 8.488918 7.848604 7.570318 8.066369 8.408296 9.242879 4.052482 3.731358 4.440435 4.610247 1.806059 0.000000 6.570046 4.916320 5.262803 3.389054 5.053492 6.157923 7.636360 5.578032 7.937021 5.976061 7.486820 6.363567 2.164986 6.484878 1.106149 6.848824 5.726239 8.216208 8.192152 4.542344 6.272335 9.042918 7.668382 5.505039 5.932162 8.075673 7.945138 6.937441 7.082811 2.547581 2.553043 7.149375 6.813129 0.000000 5.566199 4.315718 5.207297 2.645729 4.630375 6.246500 7.733018 5.407399 8.160065 5.996261 7.530656 6.285935 2.173651 6.108861 1.102932 6.571515 6.129800 8.084884 8.416659 4.309148 5.807370 9.245398 8.133588 5.844731 5.760157 7.888272 8.090198 6.582866 7.160785 2.540075 3.108552 6.531577 6.650328 1.793021 0.000000 5.612135 4.280996 4.646522 2.662541 5.026482 5.032053 6.437031 4.128226 6.643517 4.436417 5.981220 5.452250 2.177481 6.493732 1.103278 7.219607 4.810447 6.908017 7.165738 3.105017 4.739630 7.732486 6.536836 4.145734 4.246862 6.471453 6.449798 5.890864 6.342108 3.111441 2.536443 6.965371 6.767122 1.794179 1.790203 0.000000 5.704567 4.902371 5.317340 6.004179 3.389393 7.758423 8.852515 8.326841 10.239179 9.785295 10.673567 6.381971 6.147927 2.165140 7.543777 1.105753 7.828295 8.966368 8.728472 7.793474 8.427254 11.028666 10.346551 9.877265 10.302558 10.842395 11.689883 6.469407 6.263427 5.412564 6.261259 2.542228 2.540996 7.936926 7.672423 8.290012 0.000000 5.162981 4.282411 5.177988 4.998795 2.665456 7.672344 8.954514 7.919470 10.231762 9.335838 10.414907 6.444120 5.127733 2.175020 6.354715 1.102971 7.754171 9.070651 9.041989 7.202032 8.010859 11.122528 10.352980 9.427378 9.685245 10.576730 11.393974 6.501991 6.622254 4.279898 5.525274 2.532722 3.107106 6.771464 6.293211 7.193812 1.792973 0.000000 5.729496 4.348436 4.649758 5.063079 2.664911 7.117817 8.380685 7.621479 9.619401 8.961701 9.992808 5.954346 4.828153 2.177003 6.183900 1.103236 6.981992 8.684265 8.315942 6.957211 7.925536 10.510123 9.577295 8.885992 9.466785 10.314180 10.931278 6.292745 5.933797 3.993627 4.890365 3.108952 2.536152 6.417564 6.414947 7.003674 1.792117 1.792010 0.000000 C11H23O3PS 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 0 243.15466099999986 AuxInfo=1/0/N:15,16,13,14,11,9,10,7,8,12,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:15.4,16.1/rA:39S1P4OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s7;s8;s9s10;s3s6;s4;s5;s13;s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5958641 0.2235548 0.1970779 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= 11325 NPrTT= 54359 LenC2= 10016 LenP2D= 30344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.99D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1396.44289383759 -1396.49792664104 -0.055032803451 -1396.90783747045 -0.409910829403 -1396.90479236179 0.003045108660 -1396.93462710265 -0.029834740867 -1396.93809161400 -0.003464511349 -1396.93836200816 -0.000270394158 -1396.93840372436 -0.000041716202 -1396.93840949408 -0.000005769716 -1396.93854128676 -0.000131792677 -1396.93854148702 -0.000000200260 -1396.93854178273 -0.000000295714 -1396.93854208827 -0.000000305535 -1396.93854209870 -0.000000010432 -1396.93854209982 -0.000000001122 -1396.93854209998 -0.000000000163 -1396.93854209999 -0.000000000012 -1396.93854210000 -0.000000000006 -1396.93854210 18 1.391380769132e+03 -6.251125583850e+03 1.982781123986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923970. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 2.31D+02 5.58D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 7.76D+01 1.97D+00. 117 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 3.24D-01 7.89D-02. 117 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 9.86D-05 1.10D-03. 54 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 7.47D-09 9.65D-06. 5 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 7.04D-13 9.57D-08. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 2.91D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 529 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.215 2.021 167.004 3.449 -8.858 154.943 255.631 -6.313 275.327 8.958 -42.519 322.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2679.600S Sat Dec 9 09:59:19 2017 -88.05829 -76.50653 -18.79365 -18.79307 -18.79254 -9.95912 -9.95565 -9.95010 -9.90083 -9.89586 -9.89314 -9.89306 -9.88962 -9.88585 -9.88541 -9.88172 -7.65898 -6.47542 -5.68572 -5.67144 -5.67116 -4.69186 -4.69157 -4.69126 -0.97300 -0.92690 -0.92640 -0.75326 -0.71271 -0.68852 -0.68666 -0.66342 -0.66201 -0.61284 -0.57348 -0.56276 -0.54330 -0.53378 -0.51067 -0.49272 -0.46460 -0.46079 -0.42811 -0.42662 -0.41924 -0.40715 -0.39979 -0.38798 -0.37945 -0.37433 -0.36763 -0.36062 -0.34998 -0.34362 -0.34005 -0.32944 -0.32821 -0.32554 -0.31888 -0.30562 -0.29774 -0.29511 -0.29389 -0.28247 -0.27254 -0.26682 -0.25752 -0.25636 -0.25006 -0.23799 -0.21106 -0.20910 -0.07145 -0.01196 -0.00346 0.02413 0.07382 0.07816 0.08656 0.08966 0.09848 0.09958 0.10851 0.10955 0.11519 0.11942 0.12282 0.12636 0.13562 0.14632 0.14776 0.16224 0.16410 0.16802 0.17097 0.17442 0.18010 0.18336 0.18437 0.18911 0.19051 0.19249 0.19484 0.19691 0.20275 0.20933 0.21299 0.21962 0.22949 0.23931 0.25200 0.25899 0.26429 0.27151 0.27508 0.27949 0.28506 0.29205 0.29568 0.29993 0.30619 0.31360 0.32479 0.32743 0.33367 0.33573 0.35095 0.36330 0.37225 0.38194 0.40018 0.41139 0.42241 0.43997 0.44516 0.44591 0.46921 0.47851 0.48465 0.49759 0.49882 0.50663 0.52189 0.53919 0.57372 0.57862 0.58965 0.60626 0.65547 0.66575 0.70477 0.71654 0.72476 0.74262 0.76966 0.80176 0.81417 0.82729 0.85399 0.86784 0.88237 0.89424 0.91153 0.94031 0.95617 0.95927 0.96850 0.97703 0.98551 1.01760 1.01857 1.03176 1.04787 1.06599 1.07166 1.07263 1.08131 1.09018 1.09108 1.10163 1.11595 1.13486 1.15079 1.15703 1.16623 1.17893 1.19270 1.20665 1.23354 1.24720 1.27561 1.32363 1.37241 1.44320 1.45154 1.52083 1.59713 1.80057 4.60079 4.70130 4.74482 5.14044 5.15254 5.22287 6.27036 7.30655 22.45184 22.47953 22.49645 22.56327 22.60642 22.61326 22.61875 22.63682 22.67196 22.68624 22.69746 41.43055 41.45368 41.56937 166.63228 191.49824 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 S P O O O 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 H H H -0.242823 0.928581 -0.485970 -0.482322 -0.498625 0.024889 -0.433796 -0.433725 -0.396314 -0.405429 -0.386767 -0.379549 -0.210323 -0.207153 -0.662969 -0.657058 0.205969 0.195104 0.195147 0.234120 0.198552 0.198783 0.193064 0.187769 0.202721 0.192644 0.199237 0.234943 0.222678 0.242498 0.224114 0.227246 0.224025 0.207700 0.237241 0.230160 0.210502 0.235300 0.229837 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 S P O O O C C C C C C C C C C C -0.242823 0.928581 -0.485970 -0.482322 -0.498625 0.230858 -0.043544 -0.001053 -0.004467 -0.014939 0.005114 0.078072 0.256289 0.244117 0.012132 0.018582 0.00000 1.47842378e-01 -4.93099569e-02 -1.45109312e+00 1.90214726e+02 2.02069588e+00 1.67003583e+02 3.44861800e+00 -8.85847172e+00 1.54943268e+02 -20.0928 -11.1910 -0.0028 -0.0025 -0.0008 4.9236 22.7198 25.4261 28.9765 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3435 23.4939 28.5541 36.9346 45.0028 57.6056 64.5064 85.9541 115.9369 123.2172 153.7099 188.2849 206.5117 218.3770 230.7129 242.7249 256.4791 265.8935 288.3942 302.5505 317.4111 358.0118 396.4800 418.3512 426.1554 430.4120 449.1172 532.0541 543.9973 667.2443 688.9542 707.8117 774.1535 784.9674 809.5215 810.2365 839.3765 847.6326 871.0623 879.5523 889.4054 910.0462 929.1919 959.9533 963.5621 1010.3605 1025.6891 1052.2655 1055.9905 1081.2305 1104.1553 1105.4192 1105.9658 1114.7141 1127.8284 1134.8780 1149.9323 1184.1855 1220.0453 1246.8814 1250.9441 1253.4915 1258.8633 1272.1668 1285.2196 1319.9299 1335.5442 1337.5987 1340.1933 1345.9541 1347.5333 1354.7239 1364.0577 1369.2565 1393.9874 1394.6534 1453.6478 1456.2910 1457.7074 1462.4626 1463.5380 1464.4772 1469.9975 1477.1172 1477.9354 1479.9632 1488.3512 1489.7823 2954.7727 2958.1823 2962.9124 2965.2127 2967.3183 2968.4134 2976.5404 2984.8797 2993.3059 2995.6405 3004.7291 3016.5890 3026.9876 3029.4862 3036.4359 3043.4661 3048.9521 3057.3999 3073.5672 3090.4498 3091.9693 3109.6210 3111.8327 3.7063 2.7905 3.2502 2.8778 2.9449 3.5755 1.9320 3.6803 3.6491 6.1273 4.9397 3.0892 2.5321 1.7862 1.3656 2.0557 2.5475 3.2216 4.2360 4.1052 1.8253 4.4228 4.1502 2.2146 4.9145 2.6444 3.8506 1.7933 5.5212 9.3742 6.1862 7.9849 2.3955 1.5069 1.0878 1.0887 1.8389 1.9701 4.7905 3.9243 1.6616 1.9387 2.8233 2.3353 1.9777 2.3914 2.7576 1.7223 1.2241 1.4677 2.2372 2.2151 2.2234 2.8161 1.3878 1.4227 2.2988 1.4375 1.2778 1.1659 1.1890 1.1492 1.2477 1.2764 1.1799 1.2780 1.3639 1.4515 1.4563 1.4971 1.2567 1.2565 1.2435 1.5351 1.2453 1.2442 1.0827 1.0398 1.0404 1.0876 1.0896 1.0875 1.0840 1.0811 1.0541 1.0629 1.0800 1.0849 1.0685 1.0692 1.0648 1.0628 1.0639 1.0633 1.0642 1.0548 1.0362 1.0372 1.0582 1.0986 1.0966 1.0983 1.0997 1.1026 1.1083 1.1036 1.1061 1.0977 1.0982 1.1021 1.1029 0.0010 0.0009 0.0016 0.0023 0.0035 0.0070 0.0047 0.0160 0.0289 0.0548 0.0688 0.0645 0.0636 0.0502 0.0428 0.0714 0.0987 0.1342 0.2076 0.2214 0.1084 0.3340 0.3844 0.2284 0.5259 0.2886 0.4576 0.2991 0.9627 2.4590 1.7300 2.3570 0.8458 0.5470 0.4200 0.4211 0.7634 0.8340 2.1415 1.7887 0.7744 0.9460 1.4362 1.2679 1.0819 1.4383 1.7093 1.1236 0.8042 1.0109 1.6070 1.5948 1.6023 2.0617 1.0400 1.0796 1.7910 1.1877 1.1206 1.0680 1.0963 1.0639 1.1650 1.2171 1.1483 1.3119 1.4333 1.5301 1.5412 1.5979 1.3445 1.3587 1.3632 1.6957 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