Gaussian 09 GINC-KIMIK2073 CBGUSER 000218783 EM64L-G09RevD.01 27-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 324.29079999999976 0 1 AuxInfo=1/0/N:22,20,9,18,17,19,10,21,12,11,14,16,13,15,7,8,4,5,6,3,1,2/E:(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:40SSOOO1O1NN2CCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;s7s9;s3s9;s7;;s1s12;s3s8s13;s13;s13;s16;s16;s17;s8s19;s18s20;s9;s9;s10;s10;s11;s11;s7;s12;s12;s14;s14;s17;s18;s19;s20;s22;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16384.inp" -scrdir="/scratch/" chk=000218783.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218783 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 32 32 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 31.9720718 31.9720718 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 4 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 22 2 14 4 5 6 11 15 40 10 12 29 15 21 10 11 23 24 25 26 27 28 14 30 31 15 16 17 32 33 18 19 20 34 22 35 21 36 22 37 39 38 2.0579 1.8221 1.6743 1.424 1.4236 1.4764 1.3599 0.9722 1.496 1.4972 1.0272 1.3415 1.3876 1.5354 1.5239 1.1117 1.109 1.1141 1.1124 1.1031 1.1032 1.5273 1.1176 1.1142 1.4465 1.42 1.422 1.114 1.1086 1.4278 1.433 1.3757 1.0918 1.3757 1.0885 1.3757 1.0862 1.4229 1.0881 1.0958 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 11 2 10 10 12 15 10 10 10 11 11 23 7 7 7 9 9 25 3 3 3 9 9 27 7 7 7 14 14 30 15 15 16 1 1 1 12 12 32 3 3 8 13 13 18 13 13 20 16 16 22 16 16 21 17 17 22 8 8 19 18 18 20 1 2 2 2 2 2 2 3 4 7 7 7 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 4 5 6 5 6 6 15 40 12 29 29 21 11 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 14 30 31 30 31 31 16 17 17 12 32 33 32 33 33 8 13 13 18 19 19 20 34 34 22 35 35 21 36 36 22 37 37 19 39 39 20 38 38 103.3295 97.7907 109.6088 109.7305 105.9378 106.6901 123.791 117.2631 117.3284 111.7662 109.6625 109.3766 117.1501 110.5384 110.1405 111.1502 110.0785 109.74 105.0617 108.7447 107.7803 113.1553 109.9439 110.2724 106.8798 102.1437 108.149 108.0948 113.8296 113.9105 110.1248 106.8202 113.0427 109.1492 111.1238 110.2908 106.4275 116.1509 123.5169 120.3322 110.3949 106.3758 110.7069 110.7236 112.4138 105.9719 120.0463 115.0229 124.9308 118.5179 118.9181 122.564 119.8976 118.3715 121.731 120.2242 118.7756 121.0003 119.777 119.0663 121.1567 120.1377 120.8691 118.9932 123.0731 114.2513 122.6756 120.8905 120.4959 118.6136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 2 2 2 1 5 6 15 15 15 11 11 12 12 12 29 29 29 10 10 10 29 29 29 21 21 15 15 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 7 7 7 30 30 30 31 31 31 16 16 17 17 15 15 17 17 15 15 16 16 13 13 19 19 13 13 18 18 13 13 34 34 16 16 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 14 14 14 4 4 4 11 11 11 15 15 10 10 10 10 10 10 12 12 12 12 12 12 15 15 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 4 5 6 12 32 33 40 40 40 9 27 28 8 13 9 25 26 9 25 26 14 30 31 14 30 31 3 13 19 39 7 25 26 7 25 26 7 25 26 3 27 28 3 27 28 3 27 28 1 32 33 1 32 33 1 32 33 3 8 3 8 18 19 18 19 20 34 20 34 22 35 22 35 21 36 21 36 22 37 22 37 20 38 20 38 8 39 8 39 18 38 18 38 61.8862 171.9434 -49.0311 74.8925 -164.9258 -50.2371 129.7971 16.7595 -116.8278 -179.9797 -59.6193 59.5916 -0.3378 179.7264 -176.7689 64.081 -53.8753 -55.2999 -174.45 67.5937 -164.4215 73.0498 -45.181 73.9445 -48.5842 -166.8151 -179.9006 0.0285 0.0183 -179.9932 -174.5154 -56.7286 60.8727 -52.6524 65.1344 -177.2643 63.3661 -178.8471 -61.2458 -175.7959 67.8863 -59.5052 62.3045 -54.0133 178.5952 -52.8532 -169.171 63.4375 174.4069 56.8735 -61.4396 -61.8713 -179.4047 62.2822 55.9086 -61.6248 -179.9379 179.8798 -0.0525 -0.1575 179.9103 -179.984 0.0305 0.052 -179.9335 179.9957 -0.0353 -0.0431 179.9259 -0.0269 179.9825 179.9581 -0.0326 0.0108 179.9949 -179.9742 0.01 0.0082 179.989 -179.9598 0.0211 -0.0075 -179.9955 179.983 -0.0051 -0.0376 179.9749 179.9786 -0.0089 0.0172 -179.9945 -179.964 0.0243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 15576 NPrTT= 77542 LenC2= 10956 LenP2D= 33515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.14D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 168 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00291 0.00294 0.00360 0.00401 0.00439 0.00603 0.00667 0.00954 0.01450 0.01649 0.01714 0.01751 0.01910 0.01953 0.01993 0.02003 0.02086 0.02104 0.02142 0.02163 0.02246 0.02259 0.02291 0.03629 0.03911 0.04048 0.04330 0.04820 0.04886 0.05259 0.05392 0.05477 0.05550 0.05704 0.06320 0.08109 0.08683 0.08959 0.09402 0.10616 0.10724 0.11070 0.11895 0.12106 0.12502 0.12586 0.12748 0.13688 0.14529 0.15863 0.15967 0.15999 0.16001 0.16003 0.16013 0.16131 0.17455 0.17790 0.18420 0.21784 0.21970 0.22015 0.22238 0.22433 0.22507 0.22818 0.23294 0.23853 0.24397 0.24688 0.24937 0.25281 0.26416 0.27363 0.28372 0.29269 0.30261 0.30641 0.31523 0.32143 0.32259 0.32323 0.32410 0.32690 0.32774 0.32871 0.33012 0.33355 0.33406 0.33667 0.34175 0.34618 0.34772 0.35005 0.35070 0.35339 0.35383 0.36825 0.37741 0.37993 0.39460 0.39789 0.42256 0.43329 0.43446 0.44935 0.47882 0.48319 0.50038 0.52796 0.53617 0.64184 0.93095 RFO step: Lambda=-2.81721423D-08. 1 2 0.00099257 0.00000044 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 4.69947 3.55306 3.53479 3.05061 3.04487 2.80506 2.62640 1.89347 2.78688 2.78026 1.94414 2.52939 2.61913 2.91411 2.89188 2.08778 2.09413 2.09423 2.11268 2.08968 2.09019 2.90369 2.10657 2.09132 2.73439 2.72990 2.69829 2.09119 2.09102 2.70625 2.71811 2.64453 2.06681 2.64274 2.07148 2.63054 2.06812 2.70208 2.06987 2.06870 2.07063 1.64576 1.74591 1.95087 1.91650 1.90307 1.77375 2.12614 2.03677 1.87305 2.04277 1.97437 1.97892 2.05454 1.94380 1.90826 1.91943 1.91657 1.90101 1.87343 1.93407 1.88110 1.95460 1.91864 1.91368 1.85994 1.85245 1.90151 1.90079 1.96148 1.96482 1.88137 1.90047 1.98538 1.88867 1.90611 1.90969 1.87240 2.03527 2.15123 2.09668 1.94819 1.85478 1.87575 1.94955 1.95389 1.87661 2.08482 2.02344 2.17492 2.06941 2.06554 2.14824 2.09388 2.07311 2.11619 2.10317 2.07703 2.10299 2.08153 2.09927 2.10238 2.09908 2.09686 2.08725 2.15456 2.00979 2.11883 2.10416 2.09385 2.08518 1.06951 3.08192 -0.78642 1.54490 -2.60883 -0.60385 1.44868 -0.59966 -2.86553 -3.11599 -1.00010 1.04772 -0.00410 3.13575 3.07497 0.97496 -1.06531 -0.85852 -2.95853 1.28439 -2.91218 1.24093 -0.83790 1.02329 -1.10678 3.09757 3.13915 -0.00054 -0.00057 3.14093 -3.12978 -1.05227 0.98695 -1.00860 1.06891 3.10812 1.04426 3.12177 -1.12220 -3.13039 1.07591 -1.05251 1.03646 -1.04043 3.11433 -1.01048 -3.08736 1.06739 3.07826 1.00438 -1.10130 -1.02753 -3.10141 1.07609 1.01719 -1.05669 3.12081 -3.13841 0.00134 0.00278 -3.14066 3.14049 -0.00104 -0.00071 3.14094 -3.14079 0.00048 0.00038 -3.14153 0.00054 -3.14144 -3.14112 0.00009 0.00008 -3.14106 -3.14145 0.00060 0.00013 3.14152 -3.14113 0.00026 -0.00004 3.14159 -3.14124 0.00039 0.00079 -3.14070 -3.14126 0.00044 -0.00030 3.14125 3.14149 -0.00014 0.00001 0.00000 0.00000 -0.00008 0.00009 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 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 0.00000 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 0.00000 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 0.00001 0.00001 0.00001 0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00010 -0.00007 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00009 0.00002 0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 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-0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00036 0.00047 0.00043 0.00050 0.00063 0.00067 0.00128 0.00096 0.00103 0.00057 0.00057 0.00058 -0.00025 -0.00028 0.00034 0.00036 0.00037 0.00044 0.00046 0.00046 0.00041 0.00043 0.00047 0.00032 0.00034 0.00039 -0.00009 -0.00006 -0.00002 -0.00003 0.00029 0.00033 0.00030 0.00019 0.00023 0.00020 0.00021 0.00025 0.00022 -0.00036 -0.00036 -0.00041 -0.00028 -0.00028 -0.00033 -0.00027 -0.00027 -0.00032 -0.00007 -0.00020 -0.00022 -0.00006 -0.00018 -0.00021 -0.00010 -0.00023 -0.00025 0.00014 0.00011 0.00010 0.00007 -0.00007 -0.00008 -0.00003 -0.00004 0.00006 0.00003 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00002 0.00000 0.00001 0.00005 0.00005 0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00036 -0.00007 0.00009 -0.00005 0.00013 0.00006 -0.00004 -0.00001 0.00000 -0.00004 -0.00002 0.00004 -0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00023 0.00006 0.00027 -0.00024 -0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00006 0.00006 -0.00002 -0.00005 -0.00001 0.00004 -0.00005 0.00006 0.00000 0.00005 0.00003 -0.00005 -0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00006 0.00002 0.00002 0.00002 0.00008 0.00000 -0.00004 -0.00004 0.00004 -0.00004 0.00002 -0.00001 0.00000 -0.00014 0.00013 -0.00004 0.00008 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00052 -0.00046 -0.00046 0.00063 0.00072 0.00080 0.00169 0.00138 0.00144 0.00053 0.00056 0.00056 -0.00010 -0.00011 0.00002 0.00000 0.00000 0.00018 0.00015 0.00016 0.00015 0.00015 0.00022 -0.00001 -0.00001 0.00006 -0.00011 -0.00010 -0.00001 -0.00001 0.00014 0.00019 0.00017 0.00004 0.00009 0.00007 0.00006 0.00012 0.00010 -0.00056 -0.00059 -0.00063 -0.00048 -0.00051 -0.00056 -0.00049 -0.00052 -0.00057 -0.00030 -0.00042 -0.00047 -0.00027 -0.00039 -0.00045 -0.00032 -0.00044 -0.00050 0.00016 0.00016 0.00011 0.00010 -0.00007 -0.00009 -0.00002 -0.00004 0.00007 0.00003 0.00002 -0.00003 0.00001 0.00002 0.00003 0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00005 0.00002 0.00001 0.00002 0.00000 0.00001 0.00007 0.00006 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00000 4.69983 3.55300 3.53489 3.05056 3.04500 2.80512 2.62636 1.89345 2.78688 2.78022 1.94413 2.52943 2.61909 2.91408 2.89187 2.08779 2.09413 2.09424 2.11268 2.08967 2.09019 2.90373 2.10659 2.09131 2.73437 2.72987 2.69830 2.09120 2.09100 2.70623 2.71808 2.64450 2.06681 2.64273 2.07147 2.63055 2.06812 2.70206 2.06987 2.06871 2.07062 1.64553 1.74596 1.95114 1.91626 1.90301 1.77374 2.12613 2.03677 1.87306 2.04278 1.97442 1.97898 2.05452 1.94375 1.90826 1.91948 1.91652 1.90108 1.87343 1.93411 1.88113 1.95455 1.91862 1.91367 1.85993 1.85243 1.90155 1.90073 1.96150 1.96484 1.88139 1.90055 1.98538 1.88863 1.90607 1.90973 1.87236 2.03529 2.15122 2.09668 1.94806 1.85490 1.87571 1.94963 1.95385 1.87664 2.08484 2.02343 2.17491 2.06940 2.06553 2.14825 2.09389 2.07311 2.11618 2.10317 2.07702 2.10299 2.08153 2.09926 2.10239 2.09907 2.09686 2.08725 2.15458 2.00978 2.11883 2.10416 2.09385 2.08517 1.06899 3.08146 -0.78688 1.54553 -2.60811 -0.60306 1.45037 -0.59828 -2.86409 -3.11546 -0.99955 1.04828 -0.00420 3.13564 3.07499 0.97495 -1.06530 -0.85834 -2.95838 1.28455 -2.91203 1.24108 -0.83768 1.02329 -1.10679 3.09763 3.13904 -0.00064 -0.00058 3.14092 -3.12965 -1.05208 0.98712 -1.00857 1.06900 3.10820 1.04432 3.12189 -1.12210 -3.13094 1.07533 -1.05315 1.03598 -1.04094 3.11377 -1.01097 -3.08789 1.06682 3.07796 1.00396 -1.10178 -1.02780 -3.10180 1.07564 1.01687 -1.05713 3.12031 -3.13825 0.00149 0.00289 -3.14056 3.14041 -0.00113 -0.00074 3.14090 -3.14072 0.00051 0.00040 -3.14156 0.00055 -3.14142 -3.14109 0.00012 0.00007 -3.14104 -3.14148 0.00060 0.00013 3.14150 -3.14108 0.00028 -0.00003 -3.14158 -3.14123 0.00040 0.00086 -3.14064 -3.14123 0.00046 -0.00032 3.14123 3.14149 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000010 0.003737 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.670284e-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 1 1 2 2 2 3 3 4 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 22 2 14 4 5 6 11 15 40 10 12 29 15 21 10 11 23 24 25 26 27 28 14 30 31 15 16 17 32 33 18 19 20 34 22 35 21 36 22 37 39 38 2.4869 1.8802 1.8705 1.6143 1.6113 1.4844 1.3898 1.002 1.4748 1.4712 1.0288 1.3385 1.386 1.5421 1.5303 1.1048 1.1082 1.1082 1.118 1.1058 1.1061 1.5366 1.1147 1.1067 1.447 1.4446 1.4279 1.1066 1.1065 1.4321 1.4384 1.3994 1.0937 1.3985 1.0962 1.392 1.0944 1.4299 1.0953 1.0947 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 4 4 5 11 2 10 10 12 15 10 10 10 11 11 23 7 7 7 9 9 25 3 3 3 9 9 27 7 7 7 14 14 30 15 15 16 1 1 1 12 12 32 3 3 8 13 13 18 13 13 20 16 16 22 16 16 21 17 17 22 8 8 19 18 18 20 1 2 2 2 2 2 2 3 4 7 7 7 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 4 5 6 5 6 6 15 40 12 29 29 21 11 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 14 30 31 30 31 31 16 17 17 12 32 33 32 33 33 8 13 13 18 19 19 20 34 34 22 35 35 21 36 36 22 37 37 19 39 39 20 38 38 94.2953 100.033 111.7766 109.8075 109.038 101.6284 121.8188 116.6983 107.3181 117.0423 113.1228 113.3838 117.7165 111.3715 109.3353 109.9755 109.8112 108.9201 107.3395 110.814 107.7791 111.9901 109.9299 109.6458 106.5665 106.1375 108.9488 108.9073 112.3847 112.5761 107.7946 108.8891 113.7537 108.2127 109.2122 109.4173 107.2808 116.6126 123.2563 120.131 111.6232 106.2708 107.4725 111.701 111.9499 107.5218 119.4513 115.9348 124.6138 118.5683 118.3465 123.0853 119.9705 118.7807 121.2488 120.5025 119.0048 120.4926 119.2631 120.2794 120.4574 120.2683 120.141 119.5907 123.4475 115.1523 121.4002 120.5593 119.9688 119.4719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 2 2 2 1 5 6 15 15 15 11 11 12 12 12 29 29 29 10 10 10 29 29 29 21 21 15 15 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 7 7 7 30 30 30 31 31 31 16 16 17 17 15 15 17 17 15 15 16 16 13 13 19 19 13 13 18 18 13 13 34 34 16 16 35 35 16 16 36 36 17 17 37 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 14 14 14 4 4 4 11 11 11 15 15 10 10 10 10 10 10 12 12 12 12 12 12 15 15 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 4 5 6 12 32 33 40 40 40 9 27 28 8 13 9 25 26 9 25 26 14 30 31 14 30 31 3 13 19 39 7 25 26 7 25 26 7 25 26 3 27 28 3 27 28 3 27 28 1 32 33 1 32 33 1 32 33 3 8 3 8 18 19 18 19 20 34 20 34 22 35 22 35 21 36 21 36 22 37 22 37 20 38 20 38 8 39 8 39 18 38 18 61.2787 176.5811 -45.0584 88.5164 -149.4752 -34.5982 83.0031 -34.3581 -164.1828 -178.5333 -57.3017 60.0299 -0.2349 179.6652 176.1827 55.8609 -61.0377 -49.1896 -169.5114 73.5901 -166.8558 71.1003 -48.0083 58.6303 -63.4136 177.4778 179.8599 -0.031 -0.0325 179.9619 -179.3233 -60.2905 56.5478 -57.7887 61.2441 178.0824 59.8315 178.8643 -64.2974 -179.3579 61.6454 -60.3045 59.3847 -59.612 178.4381 -57.8963 -176.893 61.1571 176.3713 57.5467 -63.1 -58.8731 -177.6977 61.6556 58.2807 -60.5438 178.8094 -179.8177 0.0766 0.1591 -179.9466 179.9366 -0.0598 -0.0409 179.9627 -179.9539 0.0276 0.022 -179.9965 0.0311 -179.9913 -179.9727 0.0049 0.0045 -179.9696 -179.9917 0.0341 0.0073 179.996 -179.9737 0.0149 -0.0023 -180.0003 -179.9797 0.0224 0.045 -179.9491 -179.9809 0.025 -0.0174 179.9805 179.9938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.29079999999976 AuxInfo=1/0/N:22,20,9,18,17,19,10,21,12,11,14,16,13,15,7,8,4,5,6,3,1,2/E:(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:40SSOOO1O1NN2CCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;s7s9;s3s9;s7;;s1s12;s3s8s13;s13;s13;s16;s16;s17;s8s19;s18s20;s9;s9;s10;s10;s11;s11;s7;s12;s12;s14;s14;s17;s18;s19;s20;s22;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057869 0.000000 8.827841 9.480763 0.000000 2.823519 1.674313 9.631408 0.000000 2.868704 1.423999 10.855723 2.478000 0.000000 2.870454 1.423602 8.638789 2.489791 2.511840 0.000000 4.071759 4.858046 4.795812 5.061315 6.229397 4.348206 0.000000 10.334107 10.966774 2.340050 11.377435 12.263103 10.006358 6.527261 0.000000 6.500205 7.193264 2.334221 7.378653 8.568627 6.444535 2.464048 4.186294 0.000000 5.203552 5.898163 3.731158 6.323066 7.225443 5.144643 1.495996 5.171158 1.535354 0.000000 7.701401 8.372169 1.476438 8.718651 9.703615 7.508217 3.817584 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3.771578 1.432084 2.846288 0.000000 12.845919 13.581332 4.165467 13.876153 15.061475 12.483492 8.858545 2.446522 6.431859 7.548577 5.026990 10.057727 2.475661 11.273782 2.775860 1.438360 3.787375 2.523617 0.000000 12.708224 13.363348 4.237149 13.070886 14.967232 12.448201 8.656016 4.915046 6.338327 7.865390 5.721317 10.107878 2.448189 10.876142 3.794287 2.852365 1.399423 2.456350 4.289793 0.000000 11.800374 12.549457 3.612469 12.983237 13.985437 11.446042 7.923550 1.385986 5.604852 6.537079 4.105213 9.022401 2.805290 10.318209 2.331988 2.442146 4.233109 3.773852 1.392024 5.086227 0.000000 13.867484 14.537436 5.083270 14.339089 16.128729 13.564072 9.777295 5.123397 7.370344 8.855135 6.526549 11.202147 2.833454 12.066442 4.278893 2.457578 2.453598 1.398478 3.791624 1.429877 4.898768 0.000000 6.646197 7.691660 2.640831 7.731489 9.257048 7.044317 2.714627 4.622133 1.104808 2.174117 2.169908 4.092026 4.873925 4.897820 3.954260 6.223603 4.860483 7.292237 6.673734 6.160768 5.966871 7.264972 0.000000 6.842660 7.297983 2.615999 7.282356 8.882441 6.358047 2.741976 4.626741 1.108164 2.184856 2.160935 4.153623 4.859906 5.072275 3.945057 6.218550 4.833289 7.284203 6.678369 6.135112 5.975898 7.248363 1.782806 0.000000 5.350223 6.532985 4.134359 7.168866 7.936843 5.864732 2.097888 5.188099 2.184312 1.108218 2.789746 2.727492 6.452237 4.039402 5.158744 7.588569 6.869052 8.875523 7.584920 8.248985 6.497738 9.158798 2.520187 3.102024 0.000000 5.613020 6.086539 4.108397 6.715652 7.514841 5.036454 2.158593 5.160335 2.187953 1.117983 2.759332 2.835749 6.430417 4.277697 5.133029 7.567521 6.850097 8.856829 7.562330 8.232332 6.472514 9.141875 3.099188 2.552670 1.784534 0.000000 7.948954 8.971159 2.119484 9.436543 10.424762 8.101409 4.190581 2.635786 2.203084 2.833747 1.105813 5.237653 4.064301 6.484003 2.706108 5.048304 4.792991 6.383434 4.975557 6.159538 3.936357 6.844107 2.541722 3.102349 2.632694 3.146418 0.000000 8.092935 8.613514 2.119155 9.054180 10.069549 7.489156 4.193684 2.669839 2.205661 2.826128 1.106082 5.265873 4.079816 6.599383 2.725027 5.072904 4.796876 6.405447 5.008905 6.165247 3.973548 6.858250 3.109977 2.542617 3.177685 2.586776 1.787127 0.000000 4.475164 4.933726 4.962512 4.907031 6.537908 4.255431 1.028796 6.809613 2.660686 2.103558 4.110509 2.103442 7.288083 2.688156 6.301668 8.649445 7.198724 9.729038 9.031490 8.457528 8.191281 9.644830 2.925900 2.486906 2.981304 2.587211 4.683828 4.411184 0.000000 3.000246 3.352376 6.658291 4.282179 4.756972 2.630898 2.174513 7.942519 4.333115 2.934323 5.404390 1.114750 9.050057 2.175091 7.827394 10.276627 9.254951 11.513304 10.349886 10.595645 9.266152 11.653080 4.803942 4.503002 3.272705 2.821410 5.673813 5.398078 2.548075 0.000000 2.995384 4.480757 6.387095 5.360984 5.761901 4.230520 2.099305 7.588835 4.099946 2.677897 5.101121 1.106677 8.764082 2.171731 7.518420 9.962531 9.021552 11.216211 9.998089 10.372528 8.897461 11.395854 4.275666 4.656754 2.423203 3.048675 5.055609 5.360680 2.988791 1.788948 0.000000 2.434263 4.179048 7.236594 4.218718 5.529354 4.536397 2.706501 8.971121 4.924983 4.033098 6.310358 2.200705 9.542011 1.106608 8.546132 10.888516 9.422237 11.962255 11.229922 10.637924 10.335723 11.850049 4.675150 5.191125 4.129564 4.736278 6.451560 6.820619 3.014414 3.110657 2.538524 0.000000 2.451296 2.950997 7.464471 2.722952 4.488250 3.110768 2.754286 9.263663 5.108586 4.200363 6.548298 2.203750 9.792000 1.106518 8.807772 11.164287 9.630113 12.227583 11.534284 10.838881 10.646610 12.082025 5.147857 5.039742 4.673967 4.589786 6.938495 6.842825 2.562244 2.550312 3.107756 1.785012 0.000000 10.540057 11.204775 2.496815 10.932853 12.810740 10.334511 6.499496 4.095867 4.255421 5.796759 3.911925 7.959629 2.176876 8.702850 2.759426 3.472119 1.093708 3.939901 4.650961 2.177741 4.849245 3.454214 4.059424 4.020113 6.258622 6.240091 4.505781 4.499654 6.288522 8.469442 8.271481 8.488994 8.665095 0.000000 14.831052 15.533175 5.845749 15.563784 17.080197 14.470181 10.737780 4.936063 8.255244 9.600204 7.089855 12.074822 3.465158 13.122962 4.643100 2.185140 3.942467 1.096180 2.759811 3.453379 4.140565 2.170969 8.299259 8.295561 9.760065 9.741621 7.205019 7.230990 10.745619 12.447307 12.133650 12.974315 13.255075 5.036071 0.000000 13.874632 14.608916 5.259294 14.939842 16.071408 13.489113 9.918867 3.428873 7.508529 8.585628 6.080746 11.090294 3.474795 12.330156 3.869513 2.203185 4.684938 2.783619 1.094404 4.956851 2.163308 4.173399 7.753662 7.761296 8.582940 8.561193 5.973068 6.008521 10.107864 11.360521 10.997401 12.290599 12.607070 5.623688 2.568887 0.000000 12.904728 13.528164 4.900519 13.085815 15.140384 12.675227 8.940997 5.890882 6.766352 8.308363 6.367895 10.409206 3.443938 11.043929 4.691467 3.947594 2.167369 3.441414 5.385123 1.095330 6.154838 2.188851 6.495260 6.463409 8.754935 8.740180 6.871515 6.871694 8.653707 10.931908 10.745302 10.760413 10.928643 2.516817 4.349581 6.036081 0.000000 14.853619 15.509111 6.153604 15.240456 17.107114 14.547599 10.781293 6.195679 8.404092 9.904201 7.607526 12.218891 3.929112 13.035316 5.374605 3.451004 3.439319 2.165009 4.684246 2.187886 5.882959 1.095728 8.259557 8.242484 10.220876 10.205235 7.928279 7.942113 10.612546 12.681596 12.433129 12.792471 13.017886 4.353748 2.502060 4.887524 2.509848 0.000000 12.074209 12.826899 4.454412 13.404095 14.199676 11.702541 8.361898 2.099784 6.189813 6.919936 4.659982 9.337144 3.898693 10.705413 3.294526 3.449254 5.326187 4.688668 2.173482 6.166628 1.094710 5.898393 6.624921 6.639945 6.777020 6.751380 4.347851 4.388195 8.712144 9.514867 9.124560 10.773407 11.099716 5.913618 4.882868 2.517149 7.241038 6.838687 0.000000 3.621005 2.370375 10.708586 1.001979 2.845821 3.539574 6.081676 12.505601 8.399226 7.460791 9.815843 5.258428 12.991735 4.081492 12.050423 14.373322 12.739832 15.392544 14.767724 13.876175 13.879008 15.166053 8.497396 8.161494 7.940577 7.614442 10.264697 9.970490 5.753336 5.100110 6.006180 4.643806 3.395562 11.737746 16.431319 15.836668 13.855004 16.054048 14.303457 0.000000 0.7154631 0.0476755 0.0465274 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= 247 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 77542 LenC2= 10803 LenP2D= 32928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.49D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 246 246 246 246 246 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1748.47557826533 -1748.15123295091 0.324345314417 -1748.87198695250 -0.720754001590 -1749.13143936484 -0.259452412336 -1749.13123500773 0.000204357107 -1749.15974128563 -0.028506277897 -1749.16253938672 -0.002798101098 -1749.16282669225 -0.000287305529 -1749.16287324252 -0.000046550268 -1749.16287833530 -0.000005092776 -1749.16262442359 0.000253911706 -1749.16262620616 -0.000001782566 -1749.16262551156 0.000000694598 -1749.16262657925 -0.000001067689 -1749.16262662284 -0.000000043596 -1749.16262662368 -0.000000000839 -1749.16262662389 -0.000000000208 -1749.16262662387 0.000000000016 -1749.16262662394 -0.000000000061 -1749.16262662 19 1.744767289202e+03 -7.942662912601e+03 2.535778922263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.82837591e-01 -9.91624500e-01 -4.44956423e-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 16 16 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 0.001423012 0.040768305 -0.083436057 -0.028722162 -0.062468482 -0.095071849 0.005708686 -0.004885739 -0.002360575 -0.019103055 -0.061340768 -0.014318663 0.205446679 0.068381065 0.031117217 -0.146955408 0.028709336 0.153385496 0.003300709 0.017153269 0.006868718 0.000688740 -0.002151905 -0.000858747 0.004193928 0.003721507 -0.003030756 0.002965183 -0.005894673 -0.010924715 -0.002152651 -0.010927503 -0.002620130 -0.012416362 -0.002015282 0.001215615 0.009168390 0.003656080 0.000437244 -0.018947720 -0.011682592 -0.002785652 -0.013446229 0.003297829 0.002278304 -0.010499181 0.003119256 0.001932027 0.017425391 0.006845052 0.001020937 -0.002422589 0.013283128 0.004726005 -0.009253560 -0.004372554 -0.000770973 -0.009759491 -0.010386973 -0.002810710 0.012215570 0.008281027 0.001857584 -0.003132833 -0.015240295 -0.004959330 0.001089357 0.004372574 0.002972499 0.000233798 0.002619188 0.003141829 0.000254993 -0.003698818 0.001471837 0.000663055 -0.000290754 0.002825612 0.002627808 0.002386116 0.001458338 0.002201830 0.003019131 0.000266162 -0.001010141 -0.004855925 0.000973666 -0.000251598 -0.000015503 -0.004325803 -0.001037108 -0.006041612 -0.001633224 0.002893297 0.002978147 0.005505445 0.002401608 0.003299828 0.001750571 0.001076433 -0.000782133 -0.000362329 -0.004968166 0.001414841 0.000882009 -0.004753878 0.003285199 0.001506953 0.001389635 -0.004439686 -0.001644428 -0.003422494 -0.001605808 -0.000281320 -0.001786771 -0.000839064 -0.000148012 0.016673294 -0.006654810 0.004749202 0.205446679 0.032200379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1749.27288485206 -1749.27290574818 -0.000020896123 -1749.27285655679 0.000049191397 -1749.27290296252 -0.000046405732 -1749.27290111312 0.000001849399 -1749.27290692242 -0.000005809307 -1749.27290696277 -0.000000040344 -1749.27290698373 -0.000000020961 -1749.27290698406 -0.000000000333 -1749.27290698447 -0.000000000403 -1749.27290698444 0.000000000024 -1749.27290698451 -0.000000000067 -1749.27290698 12 1.742583665027e+03 -7.804596664965e+03 2.468631724366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.318777 -88.124074 -18.815994 -18.807445 -18.806515 -18.802221 -14.015533 -14.000791 -9.998800 -9.957390 -9.951951 -9.944176 -9.944127 -9.939290 -9.933770 -9.930365 -9.920942 -9.918620 -9.918191 -9.917752 -9.912609 -9.911751 -7.909488 -7.722822 -5.929800 -5.928339 -5.925587 -5.747219 -5.742363 -5.731084 -1.013677 -0.986042 -0.930316 -0.920035 -0.864526 -0.851965 -0.790406 -0.750313 -0.728869 -0.716852 -0.700919 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6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74117 1.22715 0.98008 1.00693 1.09998 0.90026 1.79434 1.80475 1.79197 0.21195 0.21079 0.21396 0.64041 0.76811 0.58229 0.50490 0.81475 0.64333 0.74118 1.22718 0.97936 1.00522 1.18673 0.57450 1.79562 1.79411 1.79790 0.20828 0.21071 0.21000 0.69177 0.64490 0.69577 0.24913 0.48669 0.50209 1.13234 0.85934 0.94498 0.90286 0.96939 1.18297 1.27868 0.16459 0.38413 0.45382 1.13267 0.85919 0.96632 0.96363 1.12411 0.94436 1.26124 0.41642 0.37285 0.52368 1.13291 0.85882 0.98866 1.01299 0.87066 1.16430 1.20811 0.30701 0.47298 0.47937 1.13290 0.85885 0.98719 1.01586 1.02176 1.20698 1.01783 0.38120 0.48944 0.37627 1.15931 0.83108 0.83121 0.74547 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0.03388 0.23901 1.17441 0.81415 0.75480 0.52956 0.90865 0.92512 0.77123 -0.04382 0.16091 0.23805 1.17442 0.81421 0.76507 0.49210 0.86241 0.94106 0.78006 0.12820 0.16261 0.22454 1.17443 0.81414 0.75738 0.52673 0.92746 0.91237 0.75979 0.07507 0.05775 0.21890 0.51037 0.25538 0.51115 0.28225 0.51429 0.26758 0.51095 0.28732 0.51199 0.26542 0.51218 0.26586 0.50156 0.22738 0.50695 0.24637 0.51277 0.26663 0.50253 0.20174 0.50241 0.20338 0.51235 0.22099 0.51495 0.24740 0.51335 0.25240 0.51542 0.25314 0.51560 0.25374 0.51668 0.24520 0.47489 0.14838 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 S S 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 0.062875 0.998860 -0.273093 -0.564471 -0.495826 -0.488294 -0.279328 -0.058805 -0.417410 -0.352905 -0.249470 -0.275856 0.118653 -0.743556 0.051233 0.426855 -0.355158 -0.400256 -0.351380 -0.233049 -0.344665 -0.224005 0.234250 0.206600 0.218133 0.201731 0.222592 0.221955 0.271056 0.246675 0.220603 0.295728 0.294205 0.266651 0.237651 0.234256 0.231440 0.230666 0.238122 0.376735 0.00000 -1.76891162e+00 -5.75489999e-01 -1.18520786e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4961 -1.4627 -3.0125 5.6062 -160.1653 -138.3363 -154.5692 -8.7774 -23.0526 3.1176 -9.1417 12.6873 -3.5456 -8.7774 -23.0526 3.1176 -871.3608 -72.0424 -57.7714 -141.8036 -164.5936 -183.5283 -143.8261 -16.3877 -24.4327 -14.1700 -27809.6597 -1357.3292 -779.1029 -1657.4777 -1799.2810 -373.2250 -39.6857 -407.6282 -105.9309 -4364.7443 -5064.1467 -369.1658 118.3329 -114.3487 -150.3949 0 -1749.272907 2.973E-9 1.991E-5 -6.7965961,9.4326762,-2.6360801,-6.5257739,-17.1390431,2.3178721 C01 [X(C14H18N2O4S2)] -1.7689116 -0.57549 -1.1852079 @ -0.000013423 0.000010398 -0.000005561 0.000158165 0.000005290 -0.000046760 -0.000024210 -0.000007182 0.000008323 -0.000004600 0.000001873 0.000003885 -0.000074568 -0.000021406 -0.000011367 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-0.000005854 0.000006139 0.000011644 0.000006182 -0.000000617 -0.000000513 0.000001259 0.000001535 0.000002159 -0.000001382 0.000000792 0.000000211 -0.000004374 -0.000001075 0.000000499 0.000004063 0.000000971 0.000000159 0.000001590 0.000001532 0.000002774 -0.000004532 -0.000001187 -0.000000636 0.000012153 324.29079999999976 AuxInfo=1/0/N:22,20,9,18,17,19,10,21,12,11,14,16,13,15,7,8,3,1;4,5,6,2/E:;(2,3)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,12.3,13.3,14.3,16.2,18.1;2.1,3.1,4.3/rA:40S1S3OOO1O1NN2CCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s7s9;s3s9;s7;;s1s12;s3s8s13;s13;s13;s16;s16;s17;s8s19;s18s20;s9;s9;s10;s10;s11;s11;s7;s12;s12;s14;s14;s17;s18;s19;s20;s22;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000218783 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H18N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.29079999999976 0 1 AuxInfo=1/0/N:22,20,9,18,17,19,10,21,12,11,14,16,13,15,7,8,3,1;4,5,6,2/E:;(2,3)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,12.3,13.3,14.3,16.2,18.1;2.1,3.1,4.3/rA:40S1S3OOO1O1NN2CCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s7s9;s3s9;s7;;s1s12;s3s8s13;s13;s13;s16;s16;s17;s8s19;s18s20;s9;s9;s10;s10;s11;s11;s7;s12;s12;s14;s14;s17;s18;s19;s20;s22;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8679.inp" -scrdir="/scratch/" chk=000218783-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000218783 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 32 32 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 31.9720718 31.9720718 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000160 0.000045 0.090514 0.027078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.142215e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1844.1084102098 272 624 272 90 90 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 40 40 40 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 0 324.29079999999976 AuxInfo=1/0/N:22,20,9,18,17,19,10,21,12,11,14,16,13,15,7,8,3,1;4,5,6,2/E:;(2,3)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,12.3,13.3,14.3,16.2,18.1;2.1,3.1,4.3/rA:40S1S3OOO1O1NN2CCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s7s9;s3s9;s7;;s1s12;s3s8s13;s13;s13;s16;s16;s17;s8s19;s18s20;s9;s9;s10;s10;s11;s11;s7;s12;s12;s14;s14;s17;s18;s19;s20;s22;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.486852 0.000000 9.000259 9.736322 0.000000 3.362161 1.870531 9.849053 0.000000 3.430618 1.614312 11.288964 2.841629 0.000000 3.390616 1.611276 8.778549 2.703720 2.818687 0.000000 4.143691 5.007462 4.893397 5.283527 6.556265 4.415187 0.000000 10.459382 11.214019 2.356383 11.616622 12.671475 10.143941 6.544417 0.000000 6.600148 7.379927 2.409971 7.555807 8.934322 6.533512 2.483767 4.220738 0.000000 5.327713 6.159609 3.803235 6.621864 7.651041 5.342305 1.474754 5.173304 1.542078 0.000000 7.846998 8.618540 1.484374 8.947151 10.122980 7.652439 3.839803 2.719616 1.530315 2.537677 0.000000 2.832920 3.864941 6.240481 4.521333 5.316267 3.480553 1.471250 7.670971 3.848246 2.512449 5.046496 0.000000 11.390397 12.102735 2.405084 12.132217 13.661958 11.099844 7.283565 2.466911 4.805783 6.201481 3.759903 8.644164 0.000000 1.880201 3.228001 7.296562 3.508895 4.667418 3.445304 2.447315 8.947333 4.899928 3.810962 6.261081 1.536570 9.664902 0.000000 10.247732 10.985292 1.389830 11.176645 12.511176 9.965551 6.180563 1.338497 3.711321 4.969767 2.447203 7.464310 1.446976 8.597639 0.000000 12.680683 13.397769 3.709345 13.500765 14.934762 12.347499 8.596640 2.860733 6.113706 7.425782 4.907512 9.911085 1.444602 10.998148 2.460355 0.000000 11.427880 12.105470 2.838394 11.915965 13.701102 11.177659 7.342777 3.769862 4.975672 6.491235 4.322740 8.780548 1.427875 9.618417 2.529546 2.489293 0.000000 13.856289 14.554135 4.877785 14.534212 16.115151 13.520024 9.752704 4.292318 7.277796 8.668152 6.194167 11.116749 2.473127 12.121692 3.771577 1.432084 2.846288 0.000000 12.845919 13.581332 4.165467 13.876154 15.061475 12.483492 8.858546 2.446522 6.431860 7.548577 5.026991 10.057727 2.475662 11.273782 2.775860 1.438361 3.787375 2.523616 0.000000 12.708223 13.363348 4.237150 13.070886 14.967232 12.448200 8.656016 4.915046 6.338328 7.865390 5.721317 10.107878 2.448189 10.876142 3.794287 2.852364 1.399423 2.456350 4.289793 0.000000 11.800373 12.549457 3.612468 12.983237 13.985437 11.446042 7.923550 1.385986 5.604852 6.537078 4.105214 9.022400 2.805290 10.318209 2.331988 2.442146 4.233109 3.773852 1.392024 5.086227 0.000000 13.867484 14.537435 5.083270 14.339089 16.128729 13.564071 9.777295 5.123397 7.370345 8.855135 6.526549 11.202147 2.833454 12.066442 4.278893 2.457578 2.453598 1.398478 3.791624 1.429877 4.898768 0.000000 6.646196 7.691660 2.640832 7.731489 9.257047 7.044317 2.714627 4.622133 1.104809 2.174118 2.169908 4.092026 4.873925 4.897820 3.954261 6.223603 4.860483 7.292237 6.673734 6.160768 5.966871 7.264972 0.000000 6.842660 7.297982 2.616000 7.282356 8.882441 6.358046 2.741976 4.626741 1.108164 2.184856 2.160935 4.153623 4.859906 5.072275 3.945058 6.218550 4.833289 7.284203 6.678370 6.135113 5.975898 7.248363 1.782806 0.000000 5.350222 6.532984 4.134359 7.168866 7.936843 5.864732 2.097888 5.188100 2.184312 1.108219 2.789746 2.727491 6.452238 4.039402 5.158745 7.588569 6.869052 8.875523 7.584921 8.248986 6.497739 9.158798 2.520188 3.102025 0.000000 5.613019 6.086539 4.108397 6.715653 7.514841 5.036454 2.158594 5.160334 2.187952 1.117983 2.759332 2.835749 6.430416 4.277698 5.133029 7.567520 6.850097 8.856829 7.562330 8.232332 6.472514 9.141875 3.099188 2.552670 1.784534 0.000000 7.948954 8.971159 2.119484 9.436543 10.424762 8.101409 4.190582 2.635785 2.203084 2.833747 1.105814 5.237653 4.064301 6.484004 2.706108 5.048304 4.792991 6.383433 4.975556 6.159538 3.936356 6.844107 2.541723 3.102350 2.632695 3.146418 0.000000 8.092934 8.613513 2.119155 9.054179 10.069549 7.489155 4.193684 2.669839 2.205660 2.826127 1.106082 5.265872 4.079816 6.599383 2.725028 5.072904 4.796876 6.405447 5.008906 6.165247 3.973548 6.858250 3.109977 2.542616 3.177685 2.586775 1.787127 0.000000 4.475164 4.933726 4.962512 4.907031 6.537908 4.255430 1.028796 6.809612 2.660686 2.103558 4.110508 2.103443 7.288082 2.688157 6.301668 8.649445 7.198724 9.729037 9.031490 8.457528 8.191281 9.644829 2.925900 2.486905 2.981305 2.587211 4.683828 4.411183 0.000000 3.000245 3.352375 6.658291 4.282179 4.756972 2.630898 2.174513 7.942518 4.333115 2.934323 5.404390 1.114750 9.050057 2.175092 7.827394 10.276627 9.254951 11.513303 10.349887 10.595646 9.266152 11.653080 4.803942 4.503001 3.272705 2.821410 5.673814 5.398078 2.548075 0.000000 2.995383 4.480757 6.387095 5.360984 5.761901 4.230519 2.099305 7.588835 4.099946 2.677898 5.101121 1.106677 8.764082 2.171731 7.518420 9.962531 9.021552 11.216211 9.998089 10.372528 8.897461 11.395854 4.275666 4.656755 2.423203 3.048676 5.055610 5.360680 2.988792 1.788949 0.000000 2.434263 4.179048 7.236595 4.218718 5.529355 4.536397 2.706501 8.971121 4.924983 4.033098 6.310358 2.200705 9.542011 1.106608 8.546132 10.888516 9.422237 11.962254 11.229922 10.637924 10.335723 11.850048 4.675150 5.191125 4.129563 4.736279 6.451561 6.820619 3.014414 3.110657 2.538525 0.000000 2.451297 2.950997 7.464471 2.722952 4.488250 3.110767 2.754285 9.263662 5.108585 4.200363 6.548297 2.203750 9.792000 1.106518 8.807772 11.164286 9.630113 12.227582 11.534283 10.838881 10.646610 12.082025 5.147857 5.039742 4.673966 4.589786 6.938495 6.842824 2.562244 2.550312 3.107756 1.785013 0.000000 10.540057 11.204775 2.496815 10.932853 12.810741 10.334511 6.499496 4.095867 4.255422 5.796759 3.911925 7.959629 2.176876 8.702850 2.759426 3.472119 1.093708 3.939900 4.650961 2.177740 4.849245 3.454213 4.059425 4.020114 6.258623 6.240091 4.505782 4.499654 6.288522 8.469443 8.271482 8.488995 8.665095 0.000000 14.831052 15.533175 5.845749 15.563784 17.080197 14.470181 10.737780 4.936063 8.255244 9.600204 7.089856 12.074821 3.465159 13.122962 4.643100 2.185140 3.942467 1.096180 2.759812 3.453378 4.140565 2.170969 8.299259 8.295562 9.760066 9.741621 7.205019 7.230991 10.745619 12.447307 12.133650 12.974315 13.255075 5.036070 0.000000 13.874632 14.608915 5.259294 14.939842 16.071408 13.489113 9.918868 3.428873 7.508529 8.585628 6.080747 11.090294 3.474795 12.330156 3.869513 2.203186 4.684938 2.783619 1.094404 4.956851 2.163309 4.173400 7.753663 7.761297 8.582940 8.561193 5.973068 6.008521 10.107864 11.360521 10.997401 12.290599 12.607070 5.623688 2.568887 0.000000 12.904727 13.528164 4.900519 13.085815 15.140383 12.675226 8.940997 5.890882 6.766352 8.308363 6.367895 10.409205 3.443938 11.043928 4.691467 3.947593 2.167369 3.441414 5.385123 1.095331 6.154838 2.188851 6.495259 6.463409 8.754935 8.740180 6.871514 6.871693 8.653707 10.931908 10.745301 10.760413 10.928642 2.516816 4.349581 6.036081 0.000000 14.853618 15.509111 6.153604 15.240456 17.107113 14.547598 10.781293 6.195679 8.404092 9.904201 7.607526 12.218890 3.929112 13.035316 5.374605 3.451003 3.439319 2.165009 4.684246 2.187885 5.882959 1.095727 8.259557 8.242484 10.220876 10.205235 7.928278 7.942113 10.612545 12.681596 12.433128 12.792471 13.017886 4.353747 2.502060 4.887524 2.509848 0.000000 12.074209 12.826899 4.454412 13.404096 14.199676 11.702541 8.361898 2.099784 6.189813 6.919937 4.659983 9.337145 3.898693 10.705414 3.294527 3.449255 5.326187 4.688667 2.173482 6.166628 1.094711 5.898394 6.624922 6.639946 6.777021 6.751380 4.347851 4.388196 8.712144 9.514867 9.124561 10.773408 11.099716 5.913618 4.882868 2.517149 7.241038 6.838687 0.000000 3.621005 2.370375 10.708586 1.001979 2.845821 3.539575 6.081676 12.505601 8.399226 7.460791 9.815842 5.258428 12.991735 4.081492 12.050423 14.373323 12.739832 15.392545 14.767725 13.876176 13.879008 15.166053 8.497396 8.161493 7.940577 7.614442 10.264698 9.970490 5.753337 5.100110 6.006180 4.643806 3.395563 11.737747 16.431319 15.836668 13.855004 16.054048 14.303457 0.000000 C14H18N2O4S2 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 0 324.29079999999976 AuxInfo=1/0/N:22,20,9,18,17,19,10,21,12,11,14,16,13,15,7,8,3,1;4,5,6,2/E:;(2,3)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,12.3,13.3,14.3,16.2,18.1;2.1,3.1,4.3/rA:40S1S3OOO1O1NN2CCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s7s9;s3s9;s7;;s1s12;s3s8s13;s13;s13;s16;s16;s17;s8s19;s18s20;s9;s9;s10;s10;s11;s11;s7;s12;s12;s14;s14;s17;s18;s19;s20;s22;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7154632 0.0476755 0.0465274 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= 15576 NPrTT= 77542 LenC2= 10803 LenP2D= 32928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.49D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1748.52259806800 -1748.11242253806 0.410175529934 -1748.15601068683 -0.043588148767 -1746.26391585452 1.892094832305 -1749.07975652977 -2.815840675245 -1748.98066762060 0.099088909166 -1748.06593935150 0.914728269106 -1748.06590328832 0.000036063175 -1746.48361670599 1.582286582332 -1746.96350657725 -0.479889871257 -1729.65996077742 17.303545799825 -1748.85359525980 -19.193634482381 -1748.69468355980 0.158911700008 -1749.21349723956 -0.518813679759 -1749.12866196597 0.084835273587 -1748.62250520919 0.506156756776 -1749.22681504693 -0.604309837740 -1748.31868877242 0.908126274512 -1749.22071259003 -0.902023817613 -1749.27115061203 -0.050438021994 -1749.27108608851 0.000064523521 -1749.27251746982 -0.001431381317 -1749.27285401346 -0.000336543637 -1749.27280075068 0.000053262779 -1749.27285979920 -0.000059048519 -1749.27286096799 -0.000001168795 -1749.27286112792 -0.000000159930 -1749.27286118631 -0.000000058388 -1749.27286118698 -0.000000000664 -1749.27286118707 -0.000000000095 -1749.27286118711 -0.000000000035 -1749.27286118709 0.000000000016 -1749.27286118710 -0.000000000010 -1749.27286119 33 1.742583830413e+03 -7.804596947576e+03 2.468631845766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 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= 580000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.67D+04 1.84D+02. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.78D+04 3.64D+01. 120 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 4.79D+01 8.60D-01. 120 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 5.28D-02 2.34D-02. 88 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.33D-05 4.14D-04. 16 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 9.76D-10 5.72D-06. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 2.12D-13 7.25D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.00D-09 XBig12= 2.21D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 588 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 518.857 0.186 231.040 -16.088 2.962 157.325 2155.660 8.497 526.034 -133.401 -4.580 453.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4471.400S 2017-11-28T19:11:33.000+01:00 -88.31875 -88.12407 -18.81599 -18.80744 -18.80651 -18.80222 -14.01553 -14.00080 -9.99881 -9.95739 -9.95195 -9.94418 -9.94413 -9.93929 -9.93378 -9.93037 -9.92095 -9.91862 -9.91820 -9.91776 -9.91261 -9.91175 -7.90947 -7.72282 -5.92978 -5.92832 -5.92556 -5.74722 -5.74236 -5.73108 -1.01367 -0.98604 -0.93031 -0.92003 -0.86453 -0.85196 -0.79041 -0.75031 -0.72887 -0.71685 -0.70092 -0.67183 -0.65865 -0.63192 -0.60439 -0.58460 -0.57834 -0.56506 -0.55089 -0.53955 -0.49153 -0.48777 -0.48497 -0.46662 -0.45289 -0.45198 -0.44150 -0.43656 -0.43195 -0.42937 -0.41663 -0.41412 -0.40236 -0.39349 -0.38454 -0.37976 -0.37679 -0.36483 -0.36230 -0.35419 -0.34367 -0.33907 -0.32841 -0.32727 -0.32472 -0.31525 -0.31128 -0.29544 -0.29377 -0.29155 -0.28479 -0.27789 -0.27264 -0.26959 -0.25062 -0.24018 -0.23204 -0.21988 -0.20029 -0.19811 -0.18746 -0.10672 -0.08065 -0.06015 -0.05462 -0.02093 -0.01409 0.01234 0.03344 0.03833 0.04451 0.05506 0.07673 0.08156 0.09526 0.10159 0.11323 0.11828 0.12008 0.12325 0.12537 0.12966 0.13627 0.14010 0.14780 0.14992 0.15874 0.16136 0.16498 0.17221 0.17704 0.18947 0.19795 0.20339 0.21028 0.21777 0.22324 0.22587 0.23761 0.23808 0.24203 0.24490 0.25911 0.26400 0.27186 0.27288 0.27784 0.28780 0.29015 0.29685 0.29961 0.31580 0.31816 0.32506 0.33099 0.34013 0.34566 0.35051 0.35393 0.35747 0.36815 0.36995 0.37581 0.37990 0.38698 0.39171 0.40557 0.40942 0.41043 0.41514 0.41976 0.43065 0.43745 0.43926 0.44800 0.45899 0.46992 0.47582 0.48761 0.49435 0.50333 0.51138 0.52283 0.53872 0.54165 0.54693 0.56141 0.56621 0.58655 0.59926 0.60692 0.60965 0.62088 0.63031 0.64821 0.65119 0.65567 0.66484 0.68482 0.69195 0.71073 0.71990 0.72807 0.72921 0.75713 0.76676 0.76853 0.77510 0.80435 0.82097 0.82444 0.82958 0.85009 0.86308 0.87655 0.88748 0.90116 0.92216 0.93123 0.94004 0.96119 0.96335 0.97674 0.98552 1.00288 1.01038 1.02324 1.04543 1.06666 1.07755 1.09009 1.11533 1.11549 1.11971 1.13640 1.14889 1.15596 1.16599 1.18406 1.21060 1.21798 1.26612 1.27415 1.28335 1.33208 1.36368 1.39403 1.45509 1.48385 1.51550 1.53656 1.79920 4.96982 5.01860 5.02649 5.09966 5.12216 5.16420 7.09701 7.33911 22.26618 22.46733 22.47539 22.51490 22.52625 22.56164 22.56887 22.60451 22.61317 22.64331 22.66358 22.70440 22.71097 22.77281 31.47585 31.53718 41.32630 41.36992 41.42003 41.55433 191.28658 191.56790 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 S S 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 0.062897 0.998963 -0.273098 -0.564497 -0.495825 -0.488329 -0.279327 -0.058734 -0.417357 -0.353024 -0.249474 -0.275778 0.118648 -0.743633 0.051066 0.426842 -0.355102 -0.400363 -0.351297 -0.232989 -0.344673 -0.223966 0.234255 0.206596 0.218164 0.201755 0.222598 0.221939 0.271055 0.246648 0.220602 0.295743 0.294193 0.266667 0.237676 0.234278 0.231404 0.230644 0.238098 0.376732 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 S S O O O O N N C C C C C C C C C C C C C C 0.062897 0.998963 -0.273098 -0.187765 -0.495825 -0.488329 -0.008272 -0.058734 0.023494 0.066895 0.195063 0.191472 0.118648 -0.153697 0.051066 0.426842 -0.088435 -0.162686 -0.117018 -0.001585 -0.106574 0.006677 0.00000 -1.81289733e+00 7.54941606e-01 1.00409023e+00 5.18856638e+02 1.86442670e-01 2.31039607e+02 -1.60876660e+01 2.96170993e+00 1.57325500e+02 -12.3210 0.0010 0.0014 0.0016 2.1090 3.2930 10.0873 15.7706 17.1270 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.4199 15.7348 16.7081 27.7983 31.4450 61.6447 72.2642 88.0651 104.9556 114.7187 125.1717 134.3350 143.8940 150.4374 164.3535 181.3540 186.0919 190.7248 203.7424 244.8284 268.0505 279.8505 295.6036 304.4990 320.5948 400.3619 409.4498 422.0302 452.6153 469.1508 472.3644 511.6126 523.0504 533.5767 578.7212 617.2906 634.3314 669.7720 695.2725 737.6904 749.2676 760.8668 770.0883 780.5022 792.2142 835.8513 841.7070 864.5164 867.5531 887.5955 934.5340 938.4653 956.4825 975.1811 983.4298 999.4984 1021.0362 1025.3280 1041.8063 1057.8443 1059.1355 1079.5173 1080.6316 1100.0214 1105.6269 1147.7777 1150.6351 1160.8969 1172.6074 1196.1796 1231.8176 1238.8338 1246.1947 1261.8571 1273.2775 1275.9414 1277.0053 1287.6819 1326.9793 1344.7321 1373.8730 1384.2038 1396.6162 1408.4303 1422.5310 1432.8429 1436.1706 1451.2265 1471.0032 1477.5725 1485.0238 1493.6690 1499.6743 1554.3823 1580.8388 1629.6228 2878.9463 2922.0869 2989.4498 2995.3259 2999.3174 3005.2219 3026.0415 3050.5409 3064.4640 3078.1387 3127.2544 3139.7290 3140.8870 3157.6942 3165.5396 3174.8652 3450.4680 3475.4701 7.3748 6.8567 8.1384 5.5073 7.1111 5.5967 2.3906 2.8984 4.0149 2.2872 5.5013 3.0002 4.0676 3.3150 4.2107 5.6983 4.4336 4.7021 3.0887 3.1164 4.5474 3.1182 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