Gaussian 09 GINC-KIMIK2032 CBGUSER 000208212 EM64L-G09RevD.01 10-Nov-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 371.2639609999998 0 1 AuxInfo=1/0/N:22,23,19,20,18,21,11,17,24,14,12,13,15,16,10,9,4,5,6,7,8,3,1,2/E:(1,2)(3,4)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,17.1,18.1,21.1,22.4/rA:43SSP4O1O1OOO1NNCC3C3CC3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s3;s3;;;s9;;s12;s1s11;s4s9s12;s5s9s13;s1;s10s17;s12;s13;s10;s19;s20s22;s2s21;s11;s11;s14;s14;s17;s17;s18;s18;s19;s20;s10;s21;s21;s22;s23;s24;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7733.inp" -scrdir="/scratch/" chk=000208212.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 000208212 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 32 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 17 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 24 14 17 3 24 6 7 8 15 16 42 43 11 15 16 18 21 35 14 25 26 13 15 19 16 20 27 28 18 29 30 31 32 22 33 23 34 24 36 37 23 38 39 40 41 1.8123 1.8148 2.0518 1.8379 1.6612 1.6592 1.4718 1.2025 1.2025 0.9913 0.9907 1.4845 1.4409 1.442 1.4981 1.4975 1.0268 1.5262 1.117 1.1165 1.4235 1.5033 1.3776 1.5024 1.3776 1.1053 1.1124 1.5268 1.1084 1.1081 1.1143 1.1132 1.416 1.0909 1.416 1.0909 1.5262 1.1143 1.1166 1.3896 1.0913 1.0913 1.1121 1.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 14 3 2 2 2 6 6 7 3 3 11 11 15 18 18 21 9 9 9 14 14 25 13 13 15 12 12 16 1 1 1 11 11 27 4 4 9 5 5 9 1 1 1 18 18 29 10 10 10 17 17 31 12 12 22 13 13 23 10 10 10 24 24 36 19 19 23 20 20 22 2 2 2 21 21 40 1 2 3 3 3 3 3 3 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 17 24 6 7 8 7 8 8 42 43 15 16 16 21 35 35 14 25 26 25 26 26 15 19 19 16 20 20 11 27 28 27 28 28 9 12 12 9 13 13 18 29 30 29 30 30 17 31 32 31 32 32 22 33 33 23 34 34 24 36 37 36 37 37 23 38 38 22 39 39 21 40 41 40 41 41 103.773 103.1547 101.1739 100.2762 121.16 100.4945 114.8122 115.7751 117.2914 117.5016 123.8891 123.4824 112.6004 111.8816 109.6896 109.396 110.6085 107.9281 108.4365 111.5093 110.7213 107.5078 108.9479 121.2244 129.8277 108.9067 121.2432 129.8499 108.7432 111.4836 107.0813 112.0125 110.9559 106.4516 124.5336 130.7184 104.7473 124.2101 131.0013 104.7869 109.3517 111.6095 106.6809 111.0405 111.9126 106.1507 108.3154 107.8838 113.0125 110.3561 110.7096 106.5189 117.6776 121.4681 120.8542 117.6682 121.4748 120.857 106.9347 108.9692 113.0007 110.3558 111.3282 106.26 121.0946 118.8723 120.0331 121.092 118.8722 120.0358 109.6968 105.4864 111.4366 111.0687 112.5155 106.3741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 17 17 17 14 14 14 24 24 24 3 3 3 2 7 8 2 6 8 15 15 15 16 16 16 11 11 16 16 11 11 15 15 21 21 21 35 35 35 18 18 18 35 35 35 9 9 9 25 25 25 26 26 26 15 15 19 19 13 13 19 19 13 13 15 15 12 12 20 20 12 12 16 16 1 1 1 29 29 29 30 30 30 12 12 33 33 13 13 34 34 10 10 10 36 36 36 37 37 37 19 19 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 14 14 14 17 17 17 3 3 3 24 24 24 6 6 6 7 7 7 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 23 23 23 23 11 27 28 18 29 30 6 7 8 21 40 41 42 42 42 43 43 43 14 25 26 14 25 26 4 12 4 12 5 13 5 13 17 31 32 17 31 32 24 36 37 24 36 37 1 27 28 1 27 28 1 27 28 16 20 16 20 4 9 4 9 22 33 22 33 5 9 5 9 23 34 23 34 10 31 32 10 31 32 10 31 32 23 38 23 38 22 39 22 39 2 40 41 2 40 41 2 40 41 20 39 20 39 87.7698 -36.21 -152.2716 86.6076 -36.6506 -152.1838 -59.6927 43.2808 172.0412 80.2838 -160.02 -44.9924 -151.1228 106.0785 -18.8709 151.388 -105.0862 19.2041 -69.8654 167.901 51.7237 108.0646 -14.169 -130.3463 -0.511 179.2074 -178.6409 1.0774 1.3238 -179.1112 179.4626 -0.9724 178.1762 58.7152 -58.7785 -60.2348 -179.6958 62.8105 -166.9362 -47.6511 70.2246 71.3059 -169.409 -51.5333 -177.6739 -54.0089 64.8033 -57.5624 66.1025 -175.0852 62.0944 -174.2407 -55.4284 0.182 -179.9538 -179.8372 0.027 178.9475 -0.7464 -1.031 179.2751 -0.0478 179.9418 179.9284 -0.0819 179.9793 0.4559 0.1306 -179.3928 0.0194 -179.9749 179.8521 -0.1422 -178.6967 -60.8028 56.8745 -55.1018 62.7921 -179.5307 63.3213 -178.7848 -61.1076 0.0235 -179.9852 -179.9662 0.0251 -0.0436 179.9732 179.9507 -0.0325 171.0532 54.8323 -64.2932 52.668 -63.5529 177.3216 -65.0726 178.7065 59.581 0.0226 -179.9944 -179.9685 0.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 258 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 43 43 43 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= 18915 NPrTT= 93223 LenC2= 13091 LenP2D= 38855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.50D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00141 0.00265 0.00311 0.00349 0.00404 0.00414 0.00464 0.00526 0.00695 0.00782 0.00843 0.01102 0.01180 0.01206 0.01609 0.01702 0.01714 0.01986 0.02047 0.02064 0.02133 0.02199 0.02222 0.03722 0.04294 0.04347 0.04429 0.04705 0.05033 0.05220 0.05360 0.05460 0.05534 0.05563 0.05628 0.05714 0.05850 0.08747 0.08995 0.09222 0.09461 0.11070 0.11407 0.11486 0.11775 0.12070 0.12502 0.12568 0.12709 0.13110 0.13562 0.13822 0.13963 0.14730 0.15830 0.15961 0.16000 0.16004 0.16008 0.17573 0.19465 0.19815 0.21606 0.21802 0.22003 0.22305 0.22454 0.22575 0.22970 0.23531 0.23797 0.24250 0.24504 0.24639 0.24962 0.25020 0.25022 0.25173 0.25390 0.25582 0.26283 0.29573 0.29761 0.30361 0.30797 0.31743 0.31859 0.31953 0.31983 0.32165 0.32233 0.32282 0.32424 0.32459 0.32624 0.32746 0.32824 0.32889 0.33097 0.33477 0.34334 0.34658 0.34679 0.34711 0.34780 0.35673 0.36264 0.38030 0.38919 0.39558 0.40540 0.40782 0.43163 0.44418 0.46145 0.47898 0.49224 0.49458 0.49574 0.70430 1.01494 1.03479 RFO step: Lambda=-9.68770084D-09. 1 2 0.00115684 0.00000038 0.00000020 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A76 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 D103 3.57220 3.58409 4.26628 3.60944 3.26520 3.30454 2.99833 2.37232 2.37498 1.87706 1.87402 2.78052 2.69924 2.69555 2.79630 2.79702 1.94499 2.91752 2.08589 2.08417 2.67756 2.83313 2.65051 2.83206 2.65053 2.08375 2.08277 2.90741 2.08399 2.08778 2.09185 2.10821 2.68281 2.06821 2.68278 2.06821 2.90559 2.08921 2.10073 2.67958 2.06965 2.06963 2.08411 2.08536 1.73796 1.74134 1.76743 1.87639 2.02920 1.66637 2.08069 1.99697 1.98837 1.99681 2.16849 2.15993 1.95456 2.03031 1.95010 1.95083 1.94929 1.88339 1.88451 1.92212 1.92116 1.90216 1.89361 2.11967 2.26990 1.89265 2.11979 2.27075 1.94016 1.89056 1.84939 1.93849 1.94017 1.90216 2.18059 2.26160 1.84099 2.17770 2.26254 1.84294 1.95847 1.90581 1.82890 1.93125 1.94506 1.89055 1.91654 1.88184 1.98618 1.90794 1.90722 1.86216 2.05151 2.10848 2.12319 2.05150 2.10879 2.12290 1.88860 1.88422 1.99443 1.90738 1.91094 1.87689 2.11199 2.08814 2.08306 2.11191 2.08817 2.08311 1.95830 1.82588 1.87281 1.94046 1.96106 1.89889 1.49614 -0.63825 -2.67711 1.46860 -0.67925 -2.70136 -0.89218 0.84426 3.10831 1.57641 -2.60113 -0.58580 2.82959 0.92537 -1.20334 1.59993 -2.87417 -0.68218 -1.63288 2.53531 0.48167 1.48537 -0.62963 -2.68326 -0.01748 3.12681 -3.13815 0.00615 0.01632 -3.12742 3.13710 -0.00664 2.91744 0.84014 -1.22172 -1.09681 3.10908 1.04722 -2.79071 -0.72825 1.35881 1.22388 -2.99684 -0.90978 -3.08375 -0.97737 1.14377 -0.99139 1.11499 -3.04706 1.10630 -3.07050 -0.94936 -0.00082 3.13954 -3.14037 -0.00001 3.14136 -0.00310 -0.00251 3.13621 -0.00061 3.14040 -3.13967 0.00134 -3.13945 0.00444 0.00352 -3.13578 0.00057 -3.14059 3.14063 -0.00053 3.11375 -1.10825 0.92378 -1.03597 1.02521 3.05725 1.06879 3.12997 -1.12118 0.00068 -3.14096 -3.14033 0.00122 -0.00049 3.14099 3.14066 -0.00104 3.11875 1.08072 -1.05230 1.07113 -0.96690 -3.09993 -0.98046 -3.01849 1.13167 -0.00013 3.14157 3.14150 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00032 0.00018 0.00017 0.00017 -0.00017 -0.00015 -0.00012 -0.00001 0.00002 0.00005 -0.00013 -0.00014 -0.00011 -0.00010 -0.00010 -0.00008 -0.00012 -0.00013 -0.00010 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00008 -0.00002 -0.00006 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00008 0.00000 -0.00006 -0.00008 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00009 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00009 -0.00009 0.00011 0.00001 -0.00001 0.00009 -0.00011 -0.00003 0.00009 -0.00006 0.00005 0.00000 -0.00009 -0.00008 -0.00006 0.00001 0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00006 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 0.00002 -0.00002 -0.00003 -0.00004 0.00008 0.00010 0.00009 0.00025 0.00025 0.00025 -0.00019 -0.00020 -0.00024 0.00045 0.00048 0.00048 0.00012 0.00002 0.00012 -0.00002 -0.00009 -0.00004 -0.00018 -0.00020 -0.00020 -0.00024 -0.00026 -0.00026 -0.00005 -0.00010 0.00001 -0.00004 0.00014 0.00009 0.00008 0.00004 0.00059 0.00058 0.00058 0.00034 0.00033 0.00032 -0.00004 0.00003 0.00006 0.00023 0.00030 0.00033 -0.00021 -0.00023 -0.00019 -0.00015 -0.00018 -0.00013 -0.00016 -0.00018 -0.00014 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00006 -0.00002 -0.00004 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00005 0.00006 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00007 -0.00002 0.00007 0.00002 -0.00007 0.00002 -0.00001 -0.00010 -0.00001 0.00000 -0.00001 0.00000 0.00000 3.57222 3.58409 4.26635 3.60944 3.26515 3.30446 2.99838 2.37233 2.37497 1.87707 1.87401 2.78053 2.69923 2.69555 2.79637 2.79711 1.94501 2.91750 2.08589 2.08416 2.67756 2.83312 2.65050 2.83206 2.65054 2.08375 2.08277 2.90738 2.08400 2.08778 2.09186 2.10821 2.68281 2.06821 2.68277 2.06821 2.90557 2.08921 2.10071 2.67959 2.06964 2.06963 2.08410 2.08537 1.73799 1.74125 1.76734 1.87650 2.02921 1.66636 2.08078 1.99686 1.98833 1.99690 2.16843 2.15998 1.95457 2.03022 1.95002 1.95077 1.94931 1.88343 1.88446 1.92210 1.92116 1.90216 1.89361 2.11968 2.26989 1.89265 2.11978 2.27076 1.94012 1.89056 1.84938 1.93849 1.94020 1.90217 2.18059 2.26160 1.84100 2.17769 2.26255 1.84294 1.95844 1.90583 1.82886 1.93126 1.94509 1.89056 1.91655 1.88185 1.98614 1.90794 1.90722 1.86217 2.05151 2.10848 2.12319 2.05150 2.10878 2.12290 1.88858 1.88424 1.99441 1.90744 1.91089 1.87691 2.11199 2.08814 2.08306 2.11191 2.08817 2.08310 1.95829 1.82597 1.87283 1.94044 1.96103 1.89884 1.49622 -0.63815 -2.67702 1.46885 -0.67900 -2.70111 -0.89236 0.84405 3.10807 1.57686 -2.60065 -0.58532 2.82970 0.92539 -1.20322 1.59991 -2.87426 -0.68221 -1.63306 2.53511 0.48147 1.48513 -0.62989 -2.68353 -0.01753 3.12671 -3.13814 0.00610 0.01646 -3.12733 3.13718 -0.00660 2.91803 0.84073 -1.22114 -1.09647 3.10941 1.04755 -2.79075 -0.72822 1.35887 1.22411 -2.99654 -0.90946 -3.08396 -0.97760 1.14358 -0.99154 1.11482 -3.04719 1.10614 -3.07068 -0.94951 -0.00083 3.13951 -3.14036 -0.00002 3.14134 -0.00307 -0.00255 3.13622 -0.00061 3.14040 -3.13965 0.00136 -3.13951 0.00442 0.00348 -3.13577 0.00058 -3.14056 3.14062 -0.00052 3.11373 -1.10825 0.92379 -1.03599 1.02521 3.05726 1.06882 3.13002 -1.12112 0.00068 -3.14096 -3.14032 0.00122 -0.00050 3.14099 3.14064 -0.00105 3.11882 1.08070 -1.05223 1.07115 -0.96697 -3.09991 -0.98047 -3.01859 1.13166 -0.00013 3.14156 3.14151 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.004232 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.463851e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 17 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 24 14 17 3 24 6 7 8 15 16 42 43 11 15 16 18 21 35 14 25 26 13 15 19 16 20 27 28 18 29 30 31 32 22 33 23 34 24 36 37 23 38 39 40 41 1.8903 1.8966 2.2576 1.91 1.7279 1.7487 1.5866 1.2554 1.2568 0.9933 0.9917 1.4714 1.4284 1.4264 1.4797 1.4801 1.0292 1.5439 1.1038 1.1029 1.4169 1.4992 1.4026 1.4987 1.4026 1.1027 1.1022 1.5385 1.1028 1.1048 1.107 1.1156 1.4197 1.0944 1.4197 1.0945 1.5376 1.1056 1.1117 1.418 1.0952 1.0952 1.1029 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 14 3 2 2 2 6 6 7 3 3 11 11 15 18 18 21 9 9 9 14 14 25 13 13 15 12 12 16 1 1 1 11 11 27 4 4 9 5 5 9 1 1 1 18 18 29 10 10 10 17 17 31 12 12 22 13 13 23 10 10 10 24 24 36 19 19 23 20 20 22 2 2 2 21 21 40 1 2 3 3 3 3 3 3 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 17 24 6 7 8 7 8 8 42 43 15 16 16 21 35 35 14 25 26 25 26 26 15 19 19 16 20 20 11 27 28 27 28 28 9 12 12 9 13 13 18 29 30 29 30 30 17 31 32 31 32 32 22 33 33 23 34 34 24 36 37 36 37 37 23 38 38 22 39 39 21 40 41 40 41 41 99.5776 99.7714 101.2662 107.5092 116.2648 95.4762 119.2147 114.4177 113.9252 114.4086 124.2453 123.7548 111.9883 116.328 111.7324 111.7742 111.6862 107.9101 107.9744 110.1293 110.0746 108.9857 108.4958 121.4483 130.0557 108.4406 121.4548 130.1045 111.163 108.3212 105.962 111.0671 111.1635 108.9856 124.9387 129.58 105.481 124.773 129.634 105.5929 112.2123 109.1949 104.7883 110.6526 111.4435 108.3205 109.8095 107.8212 113.7994 109.3169 109.2756 106.6938 117.5431 120.8072 121.6497 117.5424 120.8246 121.633 108.2088 107.9577 114.2727 109.2849 109.489 107.5378 121.008 119.6414 119.3506 121.0033 119.6434 119.3533 112.2021 104.615 107.3044 111.1803 112.3606 108.7981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 17 17 17 14 14 14 24 24 24 3 3 3 2 7 8 2 6 8 15 15 15 16 16 16 11 11 16 16 11 11 15 15 21 21 21 35 35 35 18 18 18 35 35 35 9 9 9 25 25 25 26 26 26 15 15 19 19 13 13 19 19 13 13 15 15 12 12 20 20 12 12 16 16 1 1 1 29 29 29 30 30 30 12 12 33 33 13 13 34 34 10 10 10 36 36 36 37 37 37 19 19 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 14 14 14 17 17 17 3 3 3 24 24 24 6 6 6 7 7 7 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 23 23 23 11 27 28 18 29 30 6 7 8 21 40 41 42 42 42 43 43 43 14 25 26 14 25 26 4 12 4 12 5 13 5 13 17 31 32 17 31 32 24 36 37 24 36 37 1 27 28 1 27 28 1 27 28 16 20 16 20 4 9 4 9 22 33 22 33 5 9 5 9 23 34 23 34 10 31 32 10 31 32 10 31 32 23 38 23 38 22 39 22 39 2 40 41 2 40 41 2 40 41 20 39 20 85.7228 -36.569 -153.387 84.1446 -38.9184 -154.7766 -51.1179 48.3723 178.0933 90.3214 -149.034 -33.564 162.1233 53.0199 -68.9462 91.6691 -164.6779 -39.0858 -93.5571 145.2624 27.5979 85.1054 -36.0751 -153.7395 -1.0018 179.1529 -179.8026 0.3521 0.9351 -179.1879 179.7428 -0.3802 167.1569 48.1366 -69.9992 -62.8426 178.1371 60.0014 -159.8962 -41.7258 77.854 70.1231 -171.7065 -52.1267 -176.6861 -55.9991 65.5331 -56.8027 63.8843 -174.5835 63.3863 -175.9266 -54.3945 -0.0471 179.8821 -179.93 -0.0007 179.9869 -0.1777 -0.1437 179.6917 -0.035 179.9319 -179.8898 0.077 -179.877 0.2542 0.2019 -179.667 0.0324 -179.9425 179.9447 -0.0302 178.405 -63.498 52.929 -59.3567 58.7404 175.1673 61.2371 179.3342 -64.2389 0.0389 -179.9636 -179.9277 0.0698 -0.0282 179.9657 179.9465 -0.0597 178.6912 61.9209 -60.2925 61.371 -55.3993 -177.6127 -56.1763 -172.9467 64.84 -0.0076 179.9985 179.9949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 371.2639609999998 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AuxInfo=1/0/N:22,23,19,20,18,21,11,17,24,14,12,13,15,16,10,9,4,5,6,7,8,3,1,2/E:(1,2)(3,4)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,17.1,18.1,21.1,22.4/rA:43SSP4O1O1OOO1NNCC3C3CC3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s3;s3;;;s9;;s12;s1s11;s4s9s12;s5s9s13;s1;s10s17;s12;s13;s10;s19;s20s22;s2s21;s11;s11;s14;s14;s17;s17;s18;s18;s19;s20;s10;s21;s21;s22;s23;s24;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.172038 0.000000 9.130912 2.257617 0.000000 5.185414 11.620318 13.212908 0.000000 4.973392 7.788829 9.663646 4.709690 0.000000 8.085741 3.099448 1.727871 12.515387 9.461980 0.000000 9.242686 3.245031 1.748685 13.486444 9.852401 2.572962 0.000000 10.604936 3.283983 1.586649 14.597734 11.009520 2.859927 2.805223 0.000000 4.178818 9.487625 11.168727 2.381202 2.378872 10.643502 11.384533 12.565461 0.000000 4.184420 4.181392 5.079063 8.408176 5.483268 4.358960 5.159862 6.611373 6.466161 0.000000 2.839745 9.084803 10.545061 2.981286 2.966972 9.867193 10.654575 12.007130 1.471390 5.601162 0.000000 6.369480 10.989755 12.869342 2.494401 3.591658 12.475923 13.226895 14.161821 2.330480 8.493659 3.760127 0.000000 6.319305 9.920563 11.883302 3.591208 2.495674 11.639679 12.225104 13.150532 2.330216 7.741574 3.757317 1.416905 0.000000 1.890325 8.325089 9.684464 3.718785 3.566012 8.861909 9.962619 11.103293 2.495481 4.816305 1.543884 4.560798 4.524861 0.000000 5.125202 10.761364 12.470475 1.255380 3.567396 11.908259 12.755717 13.835024 1.428378 7.797578 2.563331 1.499226 2.367083 3.429349 0.000000 5.019761 8.857331 10.711353 3.566625 1.256784 10.397557 10.959508 12.052311 1.426421 6.356090 2.555786 2.365799 1.498662 3.347907 2.366573 0.000000 1.896616 6.581036 7.525699 6.419897 4.630907 6.636339 7.496096 9.055091 4.778212 2.469777 3.578334 7.036562 6.601262 2.891975 6.033248 5.145765 0.000000 2.858407 5.355408 6.295684 7.269115 5.081509 5.358022 6.530222 7.765907 5.559563 1.479741 4.592435 7.633595 7.082167 3.572255 6.792951 5.708053 1.538535 0.000000 7.654136 12.177896 14.110723 3.203464 4.882557 13.744009 14.529432 15.356316 3.707923 9.844562 5.097785 1.402588 2.459385 5.842947 2.630849 3.705953 8.411948 8.968653 0.000000 7.569071 10.141417 12.226686 4.881802 3.205593 12.161338 12.620085 13.403826 3.707573 8.490648 5.093541 2.459472 1.402599 5.785836 3.707151 2.630865 7.661014 7.996180 2.880588 0.000000 5.365996 2.869121 3.908088 9.325969 6.147060 3.331393 4.390053 5.355234 7.352461 1.480120 6.676937 9.172899 8.328232 5.777395 8.639572 7.066875 3.829127 2.514584 10.460749 8.909175 0.000000 8.718176 12.360037 14.405318 4.592099 5.270860 14.193888 14.868685 15.577724 4.687375 10.447700 6.146584 2.413359 2.798760 6.865012 3.864473 4.276097 9.270908 9.710208 1.419683 2.469797 10.931903 0.000000 8.681581 11.419167 13.531024 5.269480 4.594081 13.464238 13.984335 14.663735 4.687271 9.845583 6.144882 2.798885 2.413346 6.841205 4.276958 3.864161 8.944778 9.282668 2.469869 1.419666 10.232958 1.417975 0.000000 6.556822 1.910033 3.195113 10.247268 6.521836 3.306482 3.436963 4.658884 8.098389 2.444827 7.531423 9.835767 8.829578 6.862738 9.443530 7.602767 4.837039 3.791875 11.117025 9.241532 1.537574 11.449536 10.597049 0.000000 2.995551 8.607916 10.042703 3.923069 2.688139 9.454317 10.007438 11.540973 2.093392 5.106926 1.103805 4.369971 4.079731 2.185154 3.372226 2.697011 3.174195 4.325626 5.746047 5.294415 6.270345 6.662263 6.475459 6.963227 0.000000 3.054512 10.059750 11.417322 2.637204 3.957729 10.650422 11.463015 12.901996 2.093543 6.390557 1.102894 4.073282 4.383577 2.183773 2.672123 3.394254 4.146409 5.313255 5.282982 5.765795 7.552285 6.474473 6.674206 8.450860 1.796348 0.000000 2.469750 7.401725 8.887261 4.364189 3.087899 8.169672 9.271510 10.264167 2.743135 4.222300 2.196216 4.646445 4.328603 1.102674 3.811746 3.123606 2.822066 3.091433 5.939926 5.429821 4.997196 6.782310 6.568521 6.049543 2.564562 3.104056 0.000000 2.435971 9.043970 10.386355 3.338027 4.296830 9.486967 10.779636 11.752092 2.817709 5.659427 2.197038 4.485988 4.726048 1.102153 3.308356 3.825025 3.802501 4.314582 5.617381 6.004211 6.507114 6.726424 6.889009 7.691714 3.105078 2.504752 1.794823 0.000000 2.487707 6.569172 7.742585 6.093372 3.736197 7.077414 7.647736 9.280393 4.190698 2.727354 3.129739 6.432759 5.866704 2.856970 5.547782 4.375523 1.102802 2.186349 7.831417 6.868503 4.050724 8.610115 8.195542 4.794457 2.471417 3.836986 2.690532 3.919699 0.000000 2.426404 6.914478 7.580547 7.156868 5.509323 6.623842 7.335831 9.138495 5.620962 2.755097 4.319360 7.928441 7.522887 3.799174 6.857903 6.046492 1.104804 2.197842 9.308865 8.597360 4.203555 10.202516 9.890425 5.094680 3.805605 4.703730 3.885610 4.667942 1.789614 0.000000 3.067686 5.301210 6.547111 6.785329 4.500379 5.739239 7.000864 7.934995 5.042707 2.101814 4.309734 6.936381 6.353607 3.186520 6.223924 5.078493 2.172373 1.106961 8.226153 7.205784 2.670197 8.902379 8.455893 3.952767 4.198945 5.156083 2.436224 3.841574 2.509642 3.102699 0.000000 2.974420 5.758574 6.396639 7.711802 6.050314 5.203069 6.718174 7.804680 6.255428 2.183248 5.213338 8.309791 7.886060 4.006330 7.379746 6.556512 2.178283 1.115618 9.607025 8.851117 2.926572 10.418469 10.083517 4.359574 5.093892 5.803394 3.668628 4.539989 3.100019 2.562132 1.783104 0.000000 7.953069 13.029450 14.903436 3.062958 5.767773 14.443098 15.327159 16.164770 4.244534 10.512562 5.498559 2.176565 3.452539 6.213873 2.935256 4.539639 8.917077 9.532972 1.094449 3.974987 11.181392 2.200891 3.468758 11.927972 6.255556 5.486704 6.458862 5.837323 8.419843 9.779454 8.823302 10.087256 0.000000 7.808696 9.475188 11.609959 5.767490 3.065828 11.681342 11.987482 12.746795 4.244211 8.174997 5.491870 3.452722 2.176761 6.119298 4.541147 2.936089 7.633945 7.864294 3.974991 1.094451 8.493312 3.468596 2.200702 8.665144 5.509997 6.284480 5.613578 6.479802 6.781384 8.556930 7.081114 8.786441 5.069353 0.000000 4.485724 4.531209 5.017302 9.012449 6.226359 4.201021 4.806829 6.587722 7.125430 1.029243 6.130253 9.249311 8.531766 5.421949 8.468979 7.099735 2.724162 2.092088 10.623162 9.322667 2.092919 11.273485 10.692219 2.753962 5.555230 6.811528 4.981472 6.284140 3.085220 2.578683 2.979448 2.514165 11.262767 9.011364 0.000000 5.317353 3.055427 4.496301 8.824263 5.659476 4.031400 5.240897 5.788901 6.876521 2.102869 6.370364 8.524339 7.673903 5.404649 8.094128 6.518762 4.009661 2.630554 9.755463 8.195286 1.105564 10.171962 9.470147 2.170076 6.092406 7.311614 4.497074 6.044154 4.156801 4.633367 2.309605 3.090407 10.488642 7.792759 2.976798 0.000000 5.793372 3.013360 3.457649 10.038347 7.156380 2.486442 4.116882 4.839066 8.194723 2.186162 7.443593 10.033284 9.261561 6.405282 9.435914 8.009585 4.399723 2.990975 11.306408 9.877352 1.111657 11.820131 11.172056 2.177251 7.108695 8.256072 5.686095 7.034622 4.835919 4.647347 3.256770 2.990900 11.979037 9.498687 2.475585 1.788501 0.000000 9.722561 13.347509 15.413947 5.357576 6.360796 15.214767 15.913612 16.554261 5.725281 11.518782 7.169692 3.410564 3.893831 7.869524 4.790171 5.370032 10.338009 10.764328 2.180126 3.454005 11.973143 1.095210 2.175438 12.492189 7.718973 7.430197 7.810174 7.655508 9.694892 11.271105 9.938078 11.446713 2.535706 4.365701 12.353907 11.186286 12.847675 0.000000 9.664820 11.783102 13.952430 6.359365 5.359831 14.000957 14.436255 15.015767 5.725108 10.545647 7.167103 3.893949 3.410561 7.832982 5.370900 4.790063 9.820131 10.079751 3.454072 2.180125 10.833340 2.175461 1.095202 11.091834 7.434360 7.734485 7.482172 7.905454 9.041447 10.771172 9.227470 10.906859 4.365902 2.535445 11.409763 10.045361 11.784682 2.491655 0.000000 6.544210 2.434659 4.095506 9.783786 5.752213 4.396997 4.212275 5.467043 7.535825 2.725124 7.100489 9.179182 8.088564 6.616327 8.893600 6.901682 4.813599 3.984937 10.446080 8.416255 2.192211 10.703049 9.783100 1.102861 6.469734 8.065774 5.771471 7.503369 4.522403 5.169300 4.006617 4.772250 11.307860 7.777604 3.172414 2.494618 3.101080 11.744595 10.238095 0.000000 6.882807 2.473844 3.004244 10.846324 7.177214 3.120039 2.697904 4.546852 8.704014 2.729856 8.015594 10.558698 9.571055 7.414652 10.085791 8.277004 5.070858 4.194046 11.876900 10.032033 2.207468 12.255382 11.414854 1.103527 7.356956 8.863665 6.709488 8.293539 5.068430 5.090890 4.603960 4.689472 12.671839 9.457700 2.614786 3.106877 2.578995 13.315346 11.930532 1.793995 0.000000 8.469279 4.020835 2.316083 13.108799 10.199139 0.993299 2.689212 3.205995 11.289361 4.906644 10.421675 13.202952 12.407204 9.414740 12.559103 11.121083 7.050138 5.865453 14.493002 12.985180 4.085530 14.997208 14.301140 4.091747 9.992051 11.141750 8.802888 10.036158 7.564659 6.896571 6.375488 5.602938 15.162205 12.529261 4.565370 4.874573 3.200399 16.028426 14.868557 5.178509 3.702291 0.000000 10.075146 3.690105 2.339783 14.187608 10.372189 3.488270 0.991687 2.966171 12.025707 5.961789 11.347698 13.817888 12.757770 10.734543 13.409899 11.522128 8.284734 7.375523 15.108601 13.076397 5.203063 15.383738 14.438331 4.071620 10.652847 12.173609 10.024319 11.583252 8.349200 8.119854 7.816437 7.633313 15.942248 12.383864 5.621053 6.003572 5.027339 16.421918 14.836993 4.681605 3.342016 3.578934 0.000000 0.3311460 0.0493033 0.0440682 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18915 NPrTT= 93223 LenC2= 13135 LenP2D= 38803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.84D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 266 266 266 267 267 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2165.61605511283 -2165.06875839611 0.547296716726 -2166.04795226949 -0.979193873379 -2166.18726186962 -0.139309600133 -2166.28889469226 -0.101632822641 -2166.32201858778 -0.033123895516 -2166.32646831796 -0.004449730185 -2166.32675265232 -0.000284334353 -2166.32684074360 -0.000088091288 -2166.32684523981 -0.000004496211 -2166.32689749033 -0.000052250519 -2166.32689949232 -0.000002001983 -2166.32689850694 0.000000985376 -2166.32690143749 -0.000002930550 -2166.32690151665 -0.000000079162 -2166.32690151948 -0.000000002825 -2166.32690151970 -0.000000000218 -2166.32690151983 -0.000000000131 -2166.32690151977 0.000000000061 -2166.32690152 19 2.159956764443e+03 -9.786298910730e+03 3.121280898045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.35821156e-01 -1.04534197e-01 -2.47761416e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000469612 -0.041074017 0.010781284 -0.030034682 0.054768991 -0.000475230 -0.057943181 -0.041829900 -0.037521486 -0.012095624 -0.060625708 0.050450517 0.047670429 0.023368617 -0.058580104 -0.009088983 -0.034586818 0.025957017 0.016072450 -0.015880775 -0.038014395 0.106596703 0.052751210 0.060587805 -0.000483581 0.000726760 -0.002682924 -0.002522613 0.001691222 0.017326569 -0.015715062 0.005315791 -0.007412722 0.015908275 -0.004726037 -0.011487911 0.006318548 -0.017879078 0.005867469 -0.011187866 0.012213676 0.012095089 0.016218044 0.058642043 -0.054436914 -0.046231712 -0.028361755 0.059096261 0.009418228 0.011433494 -0.011588734 0.008130118 0.011764954 -0.008350767 -0.012055624 0.001715845 0.010097556 -0.003062331 0.014316689 -0.006169535 -0.009237654 -0.008078821 -0.003218622 -0.010231204 -0.005959601 0.013181706 0.003450749 0.012969240 -0.011447015 -0.011992018 -0.007528551 -0.014574042 -0.003884092 0.000807319 0.007272553 0.004522347 0.005559563 0.002274919 0.000663274 -0.000163257 -0.003001991 0.002122141 0.000244790 -0.006143390 0.000912945 -0.000294331 0.003310670 0.000097387 0.000363381 0.002720227 0.001276070 -0.002534610 -0.003779028 -0.000600344 -0.002094582 -0.000200007 -0.000505774 -0.001962314 0.001754755 0.001549113 0.000901614 -0.001979296 0.001765320 -0.002981430 -0.004018202 0.000691344 -0.001227084 -0.006178886 -0.001142939 0.004184257 -0.002624213 -0.002128389 0.001671246 0.000884119 -0.001680292 0.002310257 0.000062903 0.002008179 -0.002492315 0.005876101 0.002101923 0.002122873 0.006132547 -0.002004969 0.000132185 -0.000975532 -0.003195044 0.000304962 -0.000869122 0.106596703 0.022328835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2166.38022855713 -2166.38023980268 -0.000011245551 -2166.38023960758 0.000000195098 -2166.38023991984 -0.000000312255 -2166.38023992485 -0.000000005014 -2166.38023993831 -0.000000013465 -2166.38023993873 -0.000000000418 -2166.38023993877 -0.000000000036 -2166.38023993878 -0.000000000009 -2166.38023994 9 2.158312235297e+03 -9.704965020013e+03 3.081546733881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.115407 -88.079971 -76.520182 -18.812174 -18.811213 -18.777498 -18.777077 -18.767488 -14.064329 -13.992755 -10.034581 -10.034407 -9.952069 -9.948013 -9.947718 -9.943524 -9.943386 -9.942886 -9.942188 -9.941898 -9.934104 -9.931256 -9.930475 -9.927902 -7.715655 -7.680581 -6.490290 -5.739702 -5.734125 -5.724415 -5.704020 -5.699256 -5.689429 -4.706805 -4.706668 -4.705615 -0.993841 -0.988650 -0.976103 -0.946706 -0.898837 -0.894005 -0.833725 -0.816390 -0.756014 -0.741171 -0.725695 -0.715350 -0.690799 -0.657375 -0.631555 -0.625632 -0.598141 -0.583108 -0.568711 -0.567026 -0.552186 -0.531697 -0.522268 -0.505672 -0.481104 -0.464036 -0.454278 -0.444743 -0.440978 -0.438237 -0.429426 -0.420964 -0.417879 -0.415394 -0.409575 -0.404617 -0.392399 -0.388644 -0.383368 -0.374161 -0.367758 -0.363793 -0.356461 -0.354056 -0.347011 -0.343931 -0.341682 -0.339391 -0.337937 -0.329811 -0.320090 -0.316849 -0.310610 -0.304634 -0.288384 -0.276528 -0.264354 -0.263686 -0.261882 -0.256801 -0.251095 -0.247027 -0.231408 -0.231357 -0.194987 -0.180732 -0.129072 -0.108870 -0.084237 -0.027918 -0.026313 -0.021955 -0.007917 0.000021 0.009836 0.017484 0.045962 0.061465 0.065803 0.069025 0.075408 0.079481 0.083625 0.092286 0.092926 0.103662 0.107470 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37 38 39 40 41 42 43 S S P O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.165296 0.013651 1.053651 -0.195798 -0.203017 -0.666683 -0.679126 -0.572609 -0.223450 -0.293983 -0.303865 0.181042 0.185103 -0.688309 0.087648 0.089746 -0.668339 -0.304155 -0.351931 -0.353123 -0.299042 -0.209805 -0.210072 -0.687758 0.248822 0.260221 0.273946 0.281519 0.271609 0.242603 0.219200 0.210579 0.270734 0.270207 0.250867 0.218193 0.261001 0.240121 0.240051 0.292697 0.284490 0.402747 0.395322 0.00000 -9.95342820e-01 3.99048738e-01 -9.13939561e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5299 1.0143 -2.3230 3.5813 -159.3624 -168.9457 -166.8021 -45.1433 -25.7215 -1.9062 5.6743 -3.9090 -1.7654 -45.1433 -25.7215 -1.9062 -667.9255 112.0600 -52.5870 -156.3212 -51.6774 -203.2872 -118.3078 9.7494 -41.0477 -72.2207 -26051.9937 -3828.8467 -579.8722 -3004.3476 -2289.0960 -872.8627 33.2589 -314.5244 7.7268 -4918.0274 -4380.5264 -735.6559 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AuxInfo=1/0/N:22,23,19,20,18,21,11,17,24,14,12,13,15,16,10,9,4,5,6,7,8,3,1,2/E:(1,2)(3,4)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,17.1,18.1,21.1,22.4/rA:43SSP4O1O1OOO1NNCC3C3CC3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s3;s3;;;s9;;s12;s1s11;s4s9s12;s5s9s13;s1;s10s17;s12;s13;s10;s19;s20s22;s2s21;s11;s11;s14;s14;s17;s17;s18;s18;s19;s20;s10;s21;s21;s22;s23;s24;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000208212 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H19N2O5PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.2639609999998 0 1 AuxInfo=1/0/N:22,23,19,20,18,21,11,17,24,14,12,13,15,16,10,9,4,5,6,7,8,3,1,2/E:(1,2)(3,4)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,17.1,18.1,21.1,22.4/rA:43SSP4O1O1OOO1NNCC3C3CC3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s3;s3;;;s9;;s12;s1s11;s4s9s12;s5s9s13;s1;s10s17;s12;s13;s10;s19;s20s22;s2s21;s11;s11;s14;s14;s17;s17;s18;s18;s19;s20;s10;s21;s21;s22;s23;s24;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9569.inp" -scrdir="/scratch/" chk=000208212-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 000208212 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 32 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000033 0.081993 0.026205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.465998e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2298.7258436596 302 688 302 102 102 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.2639609999998 AuxInfo=1/0/N:22,23,19,20,18,21,11,17,24,14,12,13,15,16,10,9,4,5,6,7,8,3,1,2/E:(1,2)(3,4)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,17.1,18.1,21.1,22.4/rA:43SSP4O1O1OOO1NNCC3C3CC3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s3;s3;;;s9;;s12;s1s11;s4s9s12;s5s9s13;s1;s10s17;s12;s13;s10;s19;s20s22;s2s21;s11;s11;s14;s14;s17;s17;s18;s18;s19;s20;s10;s21;s21;s22;s23;s24;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.172038 0.000000 9.130912 2.257617 0.000000 5.185414 11.620318 13.212908 0.000000 4.973393 7.788830 9.663647 4.709689 0.000000 8.085741 3.099448 1.727871 12.515386 9.461981 0.000000 9.242685 3.245031 1.748685 13.486443 9.852401 2.572962 0.000000 10.604936 3.283984 1.586649 14.597734 11.009520 2.859927 2.805223 0.000000 4.178818 9.487625 11.168727 2.381201 2.378872 10.643503 11.384533 12.565461 0.000000 4.184420 4.181391 5.079063 8.408176 5.483269 4.358960 5.159861 6.611373 6.466162 0.000000 2.839745 9.084803 10.545060 2.981286 2.966972 9.867193 10.654574 12.007129 1.471390 5.601162 0.000000 6.369481 10.989754 12.869342 2.494400 3.591657 12.475922 13.226894 14.161820 2.330480 8.493658 3.760127 0.000000 6.319305 9.920563 11.883302 3.591208 2.495673 11.639679 12.225104 13.150532 2.330215 7.741574 3.757316 1.416905 0.000000 1.890325 8.325089 9.684464 3.718785 3.566012 8.861909 9.962618 11.103293 2.495482 4.816305 1.543884 4.560798 4.524861 0.000000 5.125203 10.761364 12.470475 1.255379 3.567396 11.908260 12.755717 13.835024 1.428378 7.797578 2.563331 1.499226 2.367083 3.429350 0.000000 5.019761 8.857331 10.711353 3.566624 1.256783 10.397557 10.959507 12.052311 1.426420 6.356089 2.555785 2.365799 1.498663 3.347906 2.366573 0.000000 1.896616 6.581036 7.525699 6.419896 4.630907 6.636339 7.496095 9.055091 4.778212 2.469778 3.578334 7.036562 6.601262 2.891975 6.033248 5.145764 0.000000 2.858407 5.355408 6.295684 7.269114 5.081510 5.358022 6.530222 7.765907 5.559564 1.479741 4.592435 7.633595 7.082167 3.572256 6.792951 5.708053 1.538536 0.000000 7.654136 12.177896 14.110724 3.203464 4.882557 13.744010 14.529432 15.356316 3.707923 9.844562 5.097785 1.402588 2.459385 5.842948 2.630849 3.705954 8.411948 8.968654 0.000000 7.569071 10.141417 12.226687 4.881801 3.205593 12.161339 12.620085 13.403827 3.707572 8.490648 5.093541 2.459471 1.402599 5.785836 3.707151 2.630866 7.661014 7.996180 2.880588 0.000000 5.365996 2.869121 3.908088 9.325968 6.147061 3.331394 4.390053 5.355234 7.352461 1.480120 6.676937 9.172899 8.328231 5.777395 8.639572 7.066874 3.829127 2.514584 10.460749 8.909175 0.000000 8.718177 12.360037 14.405319 4.592099 5.270860 14.193889 14.868685 15.577725 4.687376 10.447701 6.146584 2.413360 2.798760 6.865012 3.864474 4.276098 9.270908 9.710209 1.419683 2.469797 10.931903 0.000000 8.681582 11.419167 13.531025 5.269480 4.594080 13.464238 13.984334 14.663735 4.687271 9.845582 6.144882 2.798885 2.413346 6.841205 4.276958 3.864161 8.944778 9.282668 2.469870 1.419665 10.232958 1.417975 0.000000 6.556822 1.910033 3.195113 10.247268 6.521837 3.306482 3.436963 4.658884 8.098389 2.444827 7.531423 9.835767 8.829578 6.862738 9.443530 7.602767 4.837039 3.791875 11.117026 9.241533 1.537574 11.449536 10.597049 0.000000 2.995551 8.607916 10.042703 3.923068 2.688139 9.454318 10.007437 11.540973 2.093392 5.106926 1.103804 4.369971 4.079731 2.185153 3.372226 2.697010 3.174195 4.325626 5.746047 5.294415 6.270345 6.662263 6.475458 6.963227 0.000000 3.054512 10.059750 11.417322 2.637203 3.957729 10.650422 11.463015 12.901996 2.093543 6.390557 1.102895 4.073283 4.383577 2.183773 2.672123 3.394254 4.146409 5.313255 5.282983 5.765795 7.552285 6.474474 6.674207 8.450860 1.796348 0.000000 2.469750 7.401724 8.887261 4.364188 3.087900 8.169672 9.271509 10.264167 2.743135 4.222299 2.196216 4.646446 4.328603 1.102674 3.811746 3.123605 2.822066 3.091433 5.939927 5.429822 4.997196 6.782311 6.568522 6.049543 2.564562 3.104056 0.000000 2.435972 9.043970 10.386356 3.338027 4.296830 9.486967 10.779636 11.752092 2.817709 5.659428 2.197039 4.485989 4.726048 1.102153 3.308356 3.825024 3.802501 4.314583 5.617381 6.004212 6.507114 6.726424 6.889009 7.691715 3.105078 2.504752 1.794824 0.000000 2.487707 6.569172 7.742585 6.093371 3.736197 7.077415 7.647736 9.280393 4.190698 2.727354 3.129738 6.432758 5.866704 2.856970 5.547782 4.375522 1.102802 2.186349 7.831417 6.868502 4.050724 8.610115 8.195542 4.794458 2.471416 3.836986 2.690532 3.919700 0.000000 2.426403 6.914478 7.580548 7.156867 5.509324 6.623843 7.335831 9.138495 5.620962 2.755098 4.319360 7.928441 7.522887 3.799174 6.857904 6.046491 1.104804 2.197842 9.308866 8.597360 4.203556 10.202516 9.890425 5.094680 3.805606 4.703730 3.885609 4.667942 1.789614 0.000000 3.067686 5.301210 6.547112 6.785329 4.500379 5.739239 7.000863 7.934995 5.042708 2.101814 4.309734 6.936381 6.353607 3.186520 6.223924 5.078493 2.172373 1.106962 8.226154 7.205785 2.670197 8.902379 8.455893 3.952767 4.198945 5.156083 2.436224 3.841574 2.509643 3.102700 0.000000 2.974420 5.758574 6.396639 7.711801 6.050314 5.203069 6.718173 7.804680 6.255429 2.183248 5.213338 8.309791 7.886059 4.006330 7.379746 6.556511 2.178283 1.115617 9.607025 8.851117 2.926572 10.418469 10.083517 4.359574 5.093892 5.803393 3.668627 4.539989 3.100020 2.562132 1.783104 0.000000 7.953068 13.029450 14.903436 3.062958 5.767773 14.443098 15.327158 16.164770 4.244534 10.512562 5.498559 2.176566 3.452538 6.213872 2.935256 4.539639 8.917076 9.532972 1.094449 3.974987 11.181391 2.200891 3.468758 11.927971 6.255555 5.486703 6.458862 5.837323 8.419842 9.779453 8.823301 10.087255 0.000000 7.808696 9.475188 11.609959 5.767490 3.065828 11.681342 11.987481 12.746795 4.244211 8.174997 5.491870 3.452722 2.176762 6.119298 4.541148 2.936090 7.633945 7.864294 3.974992 1.094452 8.493312 3.468596 2.200702 8.665144 5.509997 6.284481 5.613578 6.479803 6.781383 8.556930 7.081114 8.786440 5.069353 0.000000 4.485724 4.531208 5.017302 9.012448 6.226360 4.201022 4.806829 6.587722 7.125430 1.029243 6.130252 9.249310 8.531766 5.421949 8.468979 7.099734 2.724162 2.092088 10.623162 9.322667 2.092919 11.273485 10.692219 2.753962 5.555230 6.811527 4.981472 6.284140 3.085220 2.578683 2.979448 2.514165 11.262767 9.011363 0.000000 5.317353 3.055427 4.496301 8.824262 5.659476 4.031401 5.240897 5.788901 6.876521 2.102869 6.370363 8.524338 7.673902 5.404649 8.094128 6.518762 4.009661 2.630554 9.755463 8.195286 1.105564 10.171962 9.470146 2.170076 6.092406 7.311614 4.497073 6.044154 4.156801 4.633367 2.309604 3.090406 10.488641 7.792758 2.976798 0.000000 5.793372 3.013359 3.457650 10.038346 7.156380 2.486442 4.116882 4.839066 8.194723 2.186162 7.443593 10.033283 9.261561 6.405282 9.435915 8.009584 4.399724 2.990975 11.306408 9.877352 1.111657 11.820131 11.172056 2.177250 7.108695 8.256073 5.686094 7.034622 4.835920 4.647348 3.256770 2.990900 11.979037 9.498686 2.475585 1.788501 0.000000 9.722561 13.347509 15.413947 5.357576 6.360795 15.214768 15.913612 16.554261 5.725281 11.518782 7.169692 3.410565 3.893831 7.869525 4.790171 5.370032 10.338010 10.764329 2.180126 3.454005 11.973143 1.095210 2.175439 12.492189 7.718973 7.430198 7.810174 7.655508 9.694892 11.271106 9.938078 11.446712 2.535706 4.365701 12.353907 11.186286 12.847675 0.000000 9.664820 11.783102 13.952430 6.359365 5.359830 14.000958 14.436255 15.015768 5.725108 10.545647 7.167103 3.893948 3.410561 7.832982 5.370900 4.790063 9.820131 10.079751 3.454072 2.180125 10.833340 2.175461 1.095202 11.091834 7.434360 7.734485 7.482173 7.905454 9.041447 10.771173 9.227470 10.906859 4.365902 2.535445 11.409763 10.045361 11.784681 2.491656 0.000000 6.544210 2.434659 4.095506 9.783785 5.752213 4.396998 4.212275 5.467044 7.535825 2.725124 7.100489 9.179182 8.088563 6.616327 8.893600 6.901681 4.813599 3.984937 10.446080 8.416255 2.192211 10.703049 9.783100 1.102862 6.469733 8.065774 5.771470 7.503370 4.522403 5.169300 4.006616 4.772249 11.307860 7.777603 3.172413 2.494618 3.101080 11.744595 10.238095 0.000000 6.882807 2.473844 3.004245 10.846324 7.177214 3.120040 2.697904 4.546852 8.704014 2.729855 8.015594 10.558697 9.571054 7.414652 10.085791 8.277003 5.070858 4.194047 11.876901 10.032033 2.207468 12.255382 11.414853 1.103527 7.356955 8.863665 6.709488 8.293540 5.068430 5.090890 4.603960 4.689472 12.671839 9.457699 2.614786 3.106878 2.578995 13.315346 11.930531 1.793994 0.000000 8.469279 4.020835 2.316083 13.108799 10.199140 0.993298 2.689211 3.205995 11.289361 4.906645 10.421675 13.202951 12.407204 9.414740 12.559103 11.121083 7.050138 5.865453 14.493002 12.985181 4.085530 14.997209 14.301140 4.091747 9.992051 11.141751 8.802888 10.036158 7.564659 6.896571 6.375488 5.602939 15.162204 12.529261 4.565371 4.874573 3.200399 16.028427 14.868557 5.178509 3.702292 0.000000 10.075146 3.690105 2.339784 14.187607 10.372190 3.488270 0.991688 2.966172 12.025707 5.961789 11.347697 13.817887 12.757770 10.734543 13.409899 11.522127 8.284734 7.375523 15.108601 13.076398 5.203064 15.383738 14.438331 4.071620 10.652847 12.173609 10.024319 11.583253 8.349201 8.119854 7.816437 7.633313 15.942248 12.383864 5.621053 6.003572 5.027339 16.421918 14.836994 4.681605 3.342016 3.578934 0.000000 C14H19N2O5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.2639609999998 AuxInfo=1/0/N:22,23,19,20,18,21,11,17,24,14,12,13,15,16,10,9,4,5,6,7,8,3,1,2/E:(1,2)(3,4)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,17.1,18.1,21.1,22.4/rA:43SSP4O1O1OOO1NNCC3C3CC3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s3;s3;;;s9;;s12;s1s11;s4s9s12;s5s9s13;s1;s10s17;s12;s13;s10;s19;s20s22;s2s21;s11;s11;s14;s14;s17;s17;s18;s18;s19;s20;s10;s21;s21;s22;s23;s24;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3311460 0.0493033 0.0440682 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= 18915 NPrTT= 93223 LenC2= 13135 LenP2D= 38803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.84D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 266 266 266 266 267 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2165.63073192731 -2164.63598067678 0.994751250530 -2165.86476358552 -1.228782908739 -2165.90511140702 -0.040347821503 -2166.28706904364 -0.381957636620 -2166.35261061228 -0.065541568640 -2166.37516016851 -0.022549556224 -2166.37964881231 -0.004488643800 -2166.38015878427 -0.000509971960 -2166.38021615050 -0.000057366234 -2166.38023126991 -0.000015119406 -2166.38020292720 0.000028342702 -2166.38020468830 -0.000001761094 -2166.38020290250 0.000001785800 -2166.38020558651 -0.000002684017 -2166.38020578575 -0.000000199231 -2166.38020579557 -0.000000009823 -2166.38020579649 -0.000000000918 -2166.38020579649 -0.000000000007 -2166.38020579661 -0.000000000118 -2166.38020580 20 2.158312362987e+03 -9.704965495702e+03 3.081547083259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 939524096 MDV= 939335875 LenX= 939335875 LenY= 939244230 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523360 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= 570000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 6.56D+02 1.17D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 4.44D+02 5.09D+00. 129 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.44D+00 1.34D-01. 129 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.21D-03 4.39D-03. 97 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.26D-07 5.04D-05. 16 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.90D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 4.56D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 632 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.534 10.083 263.910 27.792 -0.315 151.265 601.962 -22.569 535.217 80.147 -11.806 284.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4358.600S 2017-11-10T12:23:45.000+01:00 -88.11540 -88.07995 -76.52019 -18.81217 -18.81121 -18.77750 -18.77708 -18.76748 -14.06434 -13.99276 -10.03458 -10.03441 -9.95207 -9.94801 -9.94772 -9.94352 -9.94339 -9.94289 -9.94219 -9.94190 -9.93410 -9.93125 -9.93048 -9.92790 -7.71565 -7.68056 -6.49029 -5.73970 -5.73412 -5.72441 -5.70400 -5.69924 -5.68941 -4.70681 -4.70667 -4.70562 -0.99384 -0.98865 -0.97610 -0.94671 -0.89884 -0.89401 -0.83372 -0.81639 -0.75601 -0.74117 -0.72569 -0.71535 -0.69080 -0.65737 -0.63155 -0.62563 -0.59814 -0.58311 -0.56871 -0.56702 -0.55219 -0.53169 -0.52227 -0.50567 -0.48110 -0.46404 -0.45428 -0.44474 -0.44098 -0.43824 -0.42942 -0.42096 -0.41788 -0.41539 -0.40957 -0.40461 -0.39240 -0.38864 -0.38337 -0.37416 -0.36776 -0.36379 -0.35646 -0.35406 -0.34701 -0.34393 -0.34168 -0.33939 -0.33794 -0.32981 -0.32009 -0.31685 -0.31061 -0.30464 -0.28839 -0.27652 -0.26435 -0.26369 -0.26188 -0.25680 -0.25110 -0.24703 -0.23141 -0.23135 -0.19497 -0.18073 -0.12907 -0.10887 -0.08424 -0.02792 -0.02631 -0.02196 -0.00792 0.00002 0.00984 0.01749 0.04596 0.06147 0.06581 0.06903 0.07541 0.07948 0.08363 0.09229 0.09293 0.10367 0.10747 0.10876 0.11562 0.12329 0.12447 0.13347 0.13936 0.14259 0.14473 0.15114 0.16333 0.16531 0.17382 0.18225 0.18447 0.18847 0.19172 0.19731 0.20224 0.21103 0.21366 0.21896 0.22603 0.23956 0.24225 0.24695 0.25473 0.26247 0.26555 0.26879 0.27781 0.28217 0.28740 0.29797 0.30424 0.30605 0.31295 0.31870 0.32303 0.32845 0.33449 0.33941 0.34478 0.35065 0.35237 0.35761 0.36368 0.37278 0.38007 0.38425 0.39209 0.39590 0.40503 0.40767 0.42000 0.42207 0.42821 0.43085 0.43318 0.43620 0.44783 0.45590 0.45762 0.46884 0.48744 0.49285 0.50697 0.51761 0.52666 0.53137 0.53615 0.56053 0.57517 0.58472 0.59057 0.59238 0.60509 0.61079 0.62056 0.63055 0.64043 0.65203 0.65539 0.66035 0.66841 0.67795 0.69461 0.71004 0.72311 0.73086 0.73496 0.74803 0.75333 0.76516 0.77374 0.77863 0.78590 0.80274 0.80411 0.81067 0.83692 0.84976 0.86807 0.88057 0.88115 0.88763 0.89839 0.90303 0.92575 0.93976 0.95206 0.96293 0.97842 0.98197 0.98695 0.98946 1.01059 1.02404 1.03887 1.05346 1.07113 1.07920 1.09458 1.10106 1.12057 1.15187 1.15450 1.16683 1.17055 1.18180 1.20206 1.21418 1.23740 1.25644 1.29088 1.30831 1.33576 1.40453 1.43244 1.47182 1.51964 1.59499 1.66120 1.71302 4.56687 4.56978 4.67054 5.10798 5.12514 5.15393 5.16298 5.18202 5.25035 6.11601 7.36266 7.44889 22.23870 22.45920 22.48165 22.50115 22.53956 22.54251 22.55273 22.55879 22.59495 22.61655 22.64108 22.65799 22.66365 22.76231 31.48156 31.49004 41.35045 41.41802 41.47111 41.52265 41.54343 166.46226 191.59199 191.69231 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S S P O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.165324 0.013621 1.053695 -0.195818 -0.203035 -0.666690 -0.679132 -0.572603 -0.223559 -0.293973 -0.303851 0.181100 0.185042 -0.688232 0.087696 0.089786 -0.668337 -0.304116 -0.351935 -0.353120 -0.299161 -0.209809 -0.210063 -0.687723 0.248811 0.260225 0.273924 0.281495 0.271591 0.242594 0.219192 0.210572 0.270727 0.270221 0.250867 0.218214 0.261036 0.240122 0.240054 0.292697 0.284488 0.402742 0.395321 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 22 23 24 S S P O O O O O N N C C C C C C C C C C C C C C 0.165324 0.013621 1.053695 -0.195818 -0.203035 -0.263948 -0.283812 -0.572603 -0.223559 -0.043107 0.205185 0.181100 0.185042 -0.132813 0.087696 0.089786 -0.154152 0.125648 -0.081209 -0.082899 0.180090 0.030314 0.029990 -0.110538 0.00000 -9.89582144e-01 -4.60530486e-01 8.91269401e-01 3.38533839e+02 1.00825058e+01 2.63910359e+02 2.77924334e+01 -3.15489167e-01 1.51265073e+02 -5.3629 -1.7768 0.0008 0.0011 0.0018 3.0653 5.4797 8.5896 9.5985 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.0722 7.9245 8.4720 23.3376 25.5250 35.2083 42.2734 61.6297 68.2558 88.9350 123.9078 128.2328 137.4283 139.6186 146.8180 168.3653 172.4180 181.0242 186.2151 208.3501 227.5772 232.5482 255.3094 260.0677 286.9861 294.9444 310.7229 324.6830 341.4911 348.5378 389.9115 401.2595 413.0012 414.0398 437.9999 455.4737 516.5125 522.9782 592.2076 652.1319 658.8799 661.1448 674.9634 676.6778 685.2679 696.5967 698.3311 703.6942 729.1246 745.6995 766.5937 774.5825 785.2711 797.1567 844.9928 907.0692 945.9867 958.2651 975.0648 976.5119 996.7641 997.6057 1007.0460 1014.4562 1023.8856 1035.6350 1038.8798 1052.2316 1062.2761 1071.7682 1076.7748 1087.2094 1132.6054 1145.9299 1167.7991 1170.9921 1202.2760 1210.8472 1232.2006 1234.7657 1249.3930 1266.4896 1279.4634 1283.8033 1293.4002 1323.1703 1328.0557 1337.3302 1366.1682 1382.8739 1416.1421 1433.1273 1436.6515 1446.5957 1449.1575 1453.6587 1455.1391 1458.3850 1480.0037 1491.5672 1614.4374 1617.6427 1628.0119 1676.1115 2904.7451 2950.9812 3017.4091 3024.1782 3027.6561 3030.7848 3036.5846 3041.3160 3091.7261 3097.4397 3109.8673 3116.1616 3140.3799 3153.6466 3165.1121 3175.1441 3439.9823 3559.6212 3587.6708 8.3064 8.3030 7.2220 7.3688 6.3025 6.0106 5.9186 5.0982 3.9079 2.2301 2.4316 2.6245 4.9996 5.4389 4.0830 3.6651 3.5384 5.4767 2.3015 3.7253 4.1314 5.3070 4.6552 4.2603 4.4129 3.6401 4.5064 8.0686 2.6796 6.9560 1.8329 3.5484 5.4537 3.3339 7.9150 4.8727 7.4764 7.2248 11.1587 5.3965 4.7862 4.8427 4.1107 1.8758 5.2758 7.1345 4.6970 3.9642 2.3744 1.5448 1.2108 1.2014 5.2599 1.7136 4.4820 1.3904 6.7826 1.9916 1.4125 2.4517 1.3688 1.7034 1.3472 2.1123 1.2092 3.9528 4.2053 1.7630 4.4541 2.5231 2.7172 1.8831 1.5998 1.8644 1.2210 2.0102 2.8385 1.3504 1.2099 1.5389 1.1894 1.2463 1.1272 1.4874 1.1197 3.1314 1.2480 1.2527 1.6161 1.3395 5.8840 1.0957 1.0881 1.1651 1.1266 2.4603 2.2450 1.1826 1.0942 1.0787 7.6737 8.1712 11.1876 11.8603 1.0696 1.0662 1.0774 1.0712 1.0595 1.0592 1.0578 1.0942 1.1046 1.1064 1.1076 1.1079 1.0865 1.0906 1.0956 1.1004 1.0742 1.0657 1.0662 0.0001 0.0003 0.0003 0.0024 0.0024 0.0044 0.0062 0.0114 0.0107 0.0104 0.0220 0.0254 0.0556 0.0625 0.0519 0.0612 0.0620 0.1057 0.0470 0.0953 0.1261 0.1691 0.1788 0.1698 0.2141 0.1866 0.2563 0.5011 0.1841 0.4979 0.1642 0.3366 0.5481 0.3367 0.8946 0.5956 1.1752 1.1642 2.3057 1.3522 1.2242 1.2472 1.1034 0.5061 1.4597 2.0397 1.3496 1.1566 0.7437 0.5061 0.4192 0.4247 1.9110 0.6416 1.8855 0.6740 3.5762 1.0775 0.7912 1.3774 0.8013 0.9988 0.8050 1.2808 0.7469 2.4979 2.6741 1.1500 2.9613 1.7076 1.8562 1.3114 1.2091 1.4424 0.9810 1.6240 2.4174 1.1666 1.0823 1.3824 1.0939 1.1778 1.0872 1.4444 1.1036 3.2301 1.2968 1.3200 1.7772 1.5093 6.9524 1.3259 1.3232 1.4365 1.3939 3.0631 2.8008 1.4819 1.4122 1.4140 11.7842 12.5980 17.4703 19.6314 5.3173 5.4705 5.7794 5.7721 5.7220 5.7326 5.7470 5.9630 6.2211 6.2540 6.3113 6.3385 6.3129 6.3907 6.4669 6.5364 7.4891 7.9558 8.0855 0.9463 0.3823 0.5362 1.3827 1.3156 0.1895 1.1734 0.7323 1.0179 0.1030 2.9223 9.2933 0.0426 16.7987 6.3712 14.8457 4.2558 1.2006 19.0176 36.7193 1.9710 1.5428 5.7557 2.4936 34.0585 2.7694 21.4481 20.4492 29.9890 1.6218 83.6735 16.3026 11.7991 2.7975 167.7415 0.0080 13.8108 9.0243 15.7032 54.6900 0.0648 125.7775 3.1283 27.0340 12.4808 220.0331 40.6220 24.1551 38.6219 28.9586 5.1466 10.7055 0.0760 28.0352 13.8480 0.0144 10.0813 15.7307 2.1218 3.9963 41.5884 59.9708 0.0075 1.3601 108.2210 0.6803 2.0923 10.8725 136.3137 20.0304 7.1481 8.1291 132.9911 29.1816 7.9973 4.6508 11.7790 1.3516 7.7364 2.5918 2.1580 3.2770 14.1202 0.6902 2.3932 272.1992 27.0631 5.1154 113.8822 1.8296 10.9506 2.5893 7.4758 30.3468 6.1643 11.7482 7.6914 35.2009 3.7635 10.5406 1.6814 120.4698 333.1802 44.9021 64.6796 32.0583 6.7682 33.0761 1.0396 6.8533 21.7371 20.9546 0.4008 19.1752 2.4690 3.6081 1.6193 4.9535 5.5728 21.2246 0.2211 49.4387 71.1357 16 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.08 0.01 -0.10 -0.03 0.20 -0.09 -0.06 -0.03 -0.03 -0.01 0.15 0.14 0.00 -0.17 -0.10 -0.12 -0.18 0.01 0.12 -0.11 -0.13 -0.14 -0.02 0.05 0.00 -0.01 -0.01 0.08 0.03 0.03 0.01 0.01 0.06 -0.02 0.02 0.11 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