Gaussian 09 GINC-KIMIK2125 CBGUSER 000048850 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 676.9063100000005 0 1 AuxInfo=1/0/N:17,26,15,13,11,10,12,14,25,16,22,23,20,19,21,18,24,3,2,1,9,8,7,4,5,6/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,26.1/rA:47IIIO1OO1O1NNCCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13;s4s8s14;s15;s8;s1s18;s2s18;s9s19;s20;s3s21s22;s5s6s22;s7s9;s25;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s8;s9;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5046.inp" -scrdir="/scratch/" chk=000048850.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000048850 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 47 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 20 21 22 22 25 26 26 26 19 20 23 16 24 47 24 25 16 18 42 21 25 43 11 12 27 28 13 29 30 14 31 32 15 33 34 16 35 36 17 37 38 39 40 41 19 20 21 22 23 23 24 26 44 45 46 2.1311 2.1305 2.1306 1.2278 1.3577 0.9811 1.23 1.2267 1.389 1.4149 1.0186 1.4024 1.3968 1.0177 1.5308 1.5323 1.0966 1.0966 1.5316 1.0971 1.0971 1.5282 1.0974 1.0975 1.5291 1.0972 1.0971 1.5194 1.0965 1.0964 1.5211 1.096 1.096 1.0948 1.0947 1.0944 1.3948 1.3948 1.3948 1.3948 1.3949 1.3948 1.4639 1.5081 1.0935 1.0937 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 24 16 16 18 21 21 25 11 11 11 12 12 27 10 10 10 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 13 13 13 17 17 37 4 4 8 15 15 15 39 39 40 8 8 19 1 1 18 2 2 18 9 9 19 20 20 23 3 3 21 5 5 6 7 7 9 25 25 25 44 44 45 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 47 18 42 42 25 43 43 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 8 14 14 39 40 41 40 41 41 19 20 20 18 21 21 18 22 22 19 23 23 23 24 24 21 22 22 6 22 22 9 26 26 44 45 46 45 46 46 111.8971 127.5407 114.4292 113.7825 127.8981 114.4002 117.3119 111.121 109.6699 109.4939 109.5766 109.6581 107.2388 113.4066 109.305 109.1775 109.0037 108.9673 106.7665 112.4509 109.3972 109.3185 109.5164 109.3816 106.6045 113.42 109.0132 108.9609 109.3007 109.1946 106.7345 112.6284 109.7447 109.9517 108.2354 108.2302 107.919 111.3576 109.7834 109.7923 109.3074 109.2455 107.2614 127.7344 120.3744 111.8911 111.013 111.0057 110.243 108.318 108.0729 108.0818 119.9851 120.0137 120.0013 119.9998 119.9978 120.0024 119.9393 120.0603 120.0004 119.9851 120.0208 119.9941 119.9993 120.0046 119.9961 119.933 120.0644 120.0026 122.824 112.1164 125.0596 127.6726 120.7982 111.529 109.5683 110.0984 109.7769 109.5259 109.0888 108.7619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 47 47 18 18 42 42 16 16 42 42 25 25 43 43 21 21 43 43 12 12 12 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 35 35 36 36 13 13 13 37 37 37 38 38 38 8 8 20 20 8 8 19 19 1 1 18 18 2 2 18 18 9 9 19 19 20 20 24 24 20 20 23 23 7 7 7 9 9 9 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 24 24 16 16 16 16 18 18 18 18 21 21 21 21 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 26 26 6 22 4 14 4 14 19 20 19 20 19 23 19 23 7 26 7 26 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 4 8 4 8 4 8 39 40 41 39 40 41 39 40 41 1 21 1 21 2 22 2 22 9 23 9 23 23 24 23 24 3 22 3 22 3 21 3 21 5 6 5 6 44 45 46 44 45 46 -0.015 -179.9574 -0.1539 -179.999 -155.3364 24.8185 60.135 -119.8715 -144.5491 35.4445 -90.0139 89.9973 97.4163 -82.5724 0.1885 179.9997 172.5718 -7.6169 -179.508 58.6483 -57.8037 -58.2068 179.9496 63.4976 59.2061 -62.6376 -179.0896 -178.5167 59.5644 -56.8249 60.1274 -61.7915 -178.1808 -57.327 -179.2459 64.3648 179.011 -58.9671 57.163 -58.9774 63.0445 179.1746 57.1892 179.2112 -64.6587 179.3434 58.6919 -59.867 -58.8055 -179.457 61.9842 57.6875 -62.964 178.4771 -179.4937 59.3121 -58.3714 58.6446 -62.5496 179.7669 -57.7762 -178.9705 63.3461 0.1475 -179.9945 121.6606 -58.4814 -121.6229 58.2351 60.3 -60.2403 -179.9733 -178.2282 61.2316 -58.5015 -61.1414 178.3184 58.5853 0.0246 179.9944 -179.969 0.0008 -0.0179 -179.9936 179.9756 0.0 -0.0159 179.9728 -179.9857 0.003 -179.9802 0.0366 -0.0046 -179.9878 0.018 179.9811 -179.9707 -0.0076 179.9714 0.0084 -0.0454 179.9916 89.9265 -90.0144 -90.0567 90.0024 -112.4327 127.0505 7.3457 67.7412 -52.7756 -172.4804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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 47 47 47 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= 19110 NPrTT= 94525 LenC2= 14214 LenP2D= 42877. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 305 RedAO= T EigKep= 2.54D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00153 0.00254 0.00299 0.00344 0.00364 0.00384 0.00428 0.00453 0.00523 0.00589 0.01536 0.01599 0.01783 0.01837 0.01903 0.01982 0.02044 0.02120 0.02204 0.02248 0.02333 0.02639 0.03235 0.03434 0.03466 0.03518 0.03559 0.03668 0.03723 0.04332 0.04660 0.04761 0.04811 0.04826 0.04832 0.04910 0.05257 0.05430 0.05534 0.05609 0.05903 0.06873 0.07465 0.08360 0.08387 0.08447 0.08452 0.08490 0.09381 0.12265 0.12273 0.12296 0.12318 0.12611 0.12856 0.13104 0.13278 0.13548 0.14931 0.15698 0.15844 0.15983 0.15995 0.16009 0.16038 0.16134 0.16356 0.19611 0.20289 0.20995 0.21899 0.21921 0.21996 0.22243 0.22528 0.22833 0.24054 0.24419 0.24630 0.24857 0.24977 0.25111 0.25363 0.25627 0.25797 0.26421 0.27662 0.28079 0.29040 0.29262 0.29441 0.29729 0.30147 0.30659 0.30943 0.31876 0.32923 0.33926 0.33967 0.33997 0.33999 0.34012 0.34049 0.34071 0.34083 0.34116 0.34152 0.34201 0.34278 0.34279 0.34379 0.34422 0.34464 0.34628 0.35271 0.36348 0.37525 0.39744 0.44411 0.44623 0.44986 0.45207 0.45995 0.47079 0.47296 0.48463 0.49499 0.51223 0.52309 0.53826 0.57815 0.70050 0.71533 0.90669 RFO step: Lambda=-3.32749452D-09. 1 2 0.00036697 0.00000012 0.00000008 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 4.05110 4.06334 4.04372 2.37775 2.62912 1.88382 2.35893 2.37656 2.66765 2.68878 1.93404 2.68882 2.66700 1.93359 2.92041 2.91796 2.09878 2.09885 2.92014 2.09773 2.09726 2.91780 2.08969 2.09399 2.92130 2.09847 2.09824 2.89205 2.09522 2.09858 2.91780 2.09621 2.09597 2.09098 2.09115 2.08926 2.68479 2.68862 2.69171 2.67031 2.68775 2.67650 2.85376 2.88002 2.08891 2.08632 2.08144 1.91489 2.16708 2.04663 2.04823 2.15831 2.04662 2.05203 1.96975 1.90533 1.90558 1.90800 1.91654 1.85508 1.97810 1.90763 1.90516 1.90721 1.90802 1.85360 1.96412 1.92436 1.91489 1.89183 1.91008 1.85524 1.97693 1.90920 1.90878 1.90532 1.90555 1.85403 1.96487 1.93007 1.90433 1.93515 1.86680 1.85816 1.97200 1.90497 1.90476 1.91196 1.91233 1.85407 2.13159 2.16220 1.98895 1.93727 1.93691 1.94670 1.87783 1.88112 1.88121 2.12585 2.10074 2.05657 2.08585 2.07005 2.12645 2.07139 2.08804 2.12371 2.09934 2.11738 2.06570 2.08023 2.09798 2.10392 2.09379 2.07600 2.11108 2.15701 1.93782 2.18831 2.13670 2.15283 1.99339 1.90372 1.98274 1.89720 1.89208 1.87799 1.90738 -0.02119 3.13029 -0.03930 3.13330 -2.95454 0.21806 1.18838 -1.96099 -2.17975 0.95406 -1.99371 1.19073 0.89742 -2.20133 -0.06875 3.09712 -2.95916 0.20671 -3.13871 1.01272 -1.00772 -1.01326 3.13818 1.11773 1.00792 -1.12383 3.13891 -3.13997 1.02873 -1.00884 1.01927 -1.09522 -3.13279 -1.00957 -3.12406 1.12155 3.13788 -1.01563 1.00823 -1.01331 1.11636 3.14022 1.00849 3.13816 -1.12116 -3.00325 1.10456 -0.93360 -0.87027 -3.04565 1.19938 1.14610 -1.02928 -3.06744 3.14034 1.00857 -1.01075 1.00851 -1.12326 3.14060 -1.01139 3.14002 1.12071 0.57765 -2.59557 2.75024 -0.42299 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0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00006 0.00008 -0.00001 0.00008 -0.00002 -0.00001 -0.00005 0.00000 -0.00007 -0.00004 0.00010 0.00011 0.00007 0.00008 -0.00016 -0.00013 -0.00013 -0.00010 0.00031 0.00027 0.00024 0.00020 -0.00011 -0.00019 -0.00003 -0.00011 0.00002 0.00003 0.00002 0.00002 0.00004 0.00003 0.00004 0.00005 0.00004 -0.00003 0.00000 -0.00004 -0.00004 -0.00001 -0.00005 -0.00003 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00012 -0.00017 -0.00016 -0.00013 -0.00018 -0.00017 -0.00011 -0.00016 -0.00014 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 0.00044 0.00043 0.00046 0.00045 0.00050 0.00049 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00010 0.00008 0.00006 0.00004 -0.00004 -0.00016 -0.00001 -0.00012 0.00002 0.00005 0.00003 0.00007 -0.00003 0.00000 0.00008 0.00012 -0.00001 -0.00007 -0.00004 -0.00011 -0.00003 0.00004 -0.00006 0.00000 0.00052 0.00055 0.00056 0.00059 0.00047 0.00043 0.00040 0.00054 0.00051 0.00047 4.05107 4.06335 4.04372 2.37776 2.62914 1.88382 2.35892 2.37658 2.66763 2.68878 1.93404 2.68887 2.66696 1.93359 2.92040 2.91797 2.09878 2.09885 2.92016 2.09773 2.09726 2.91782 2.08969 2.09399 2.92129 2.09847 2.09824 2.89202 2.09522 2.09858 2.91780 2.09621 2.09597 2.09098 2.09115 2.08926 2.68481 2.68860 2.69169 2.67033 2.68775 2.67649 2.85375 2.88000 2.08892 2.08632 2.08144 1.91489 2.16707 2.04664 2.04824 2.15824 2.04662 2.05209 1.96975 1.90534 1.90559 1.90800 1.91652 1.85509 1.97810 1.90764 1.90516 1.90719 1.90802 1.85360 1.96410 1.92437 1.91489 1.89181 1.91008 1.85527 1.97693 1.90919 1.90877 1.90533 1.90555 1.85403 1.96487 1.93006 1.90429 1.93519 1.86679 1.85817 1.97201 1.90497 1.90476 1.91195 1.91232 1.85407 2.13160 2.16215 1.98898 1.93727 1.93691 1.94669 1.87784 1.88112 1.88121 2.12583 2.10075 2.05658 2.08589 2.07004 2.12643 2.07138 2.08804 2.12371 2.09934 2.11734 2.06573 2.08022 2.09797 2.10393 2.09377 2.07603 2.11107 2.15701 1.93780 2.18833 2.13668 2.15277 1.99346 1.90371 1.98282 1.89718 1.89208 1.87794 1.90738 -0.02126 3.13025 -0.03920 3.13341 -2.95447 0.21814 1.18822 -1.96112 -2.17988 0.95396 -1.99340 1.19100 0.89766 -2.20113 -0.06886 3.09693 -2.95919 0.20660 -3.13869 1.01275 -1.00770 -1.01323 3.13821 1.11776 1.00796 -1.12377 3.13896 -3.14000 1.02873 -1.00888 1.01923 -1.09523 -3.13284 -1.00961 -3.12407 1.12150 3.13789 -1.01562 1.00824 -1.01330 1.11637 3.14023 1.00849 3.13816 -1.12117 -3.00336 1.10439 -0.93376 -0.87040 -3.04583 1.19921 1.14599 -1.02944 -3.06759 3.14027 1.00850 -1.01082 1.00844 -1.12333 3.14053 -1.01147 3.13995 1.12063 0.57809 -2.59514 2.75069 -0.42254 -1.51336 1.59660 1.04681 -1.04052 -3.13838 -3.10852 1.08733 -1.01053 -1.08104 3.11482 1.01695 0.07445 -3.11166 -3.05959 0.03749 0.03650 -3.11604 -3.11254 0.01811 -0.08123 3.01880 3.10448 -0.07867 3.10027 -0.09038 -0.03027 3.06226 0.09743 -3.11796 -3.00216 0.06563 3.05575 -0.01278 -0.03661 -3.10515 1.68271 -1.44875 -1.50861 1.64312 -1.34366 2.82683 0.69926 1.77349 -0.33921 -2.46678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001770 0.000367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.882856e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 20 21 22 22 25 26 26 26 19 20 23 16 24 47 24 25 16 18 42 21 25 43 11 12 27 28 13 29 30 14 31 32 15 33 34 16 35 36 17 37 38 39 40 41 19 20 21 22 23 23 24 26 44 45 46 2.1438 2.1502 2.1398 1.2583 1.3913 0.9969 1.2483 1.2576 1.4117 1.4228 1.0235 1.4229 1.4113 1.0232 1.5454 1.5441 1.1106 1.1107 1.5453 1.1101 1.1098 1.544 1.1058 1.1081 1.5459 1.1105 1.1103 1.5304 1.1087 1.1105 1.544 1.1093 1.1091 1.1065 1.1066 1.1056 1.4207 1.4228 1.4244 1.4131 1.4223 1.4163 1.5101 1.524 1.1054 1.104 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 24 16 16 18 21 21 25 11 11 11 12 12 27 10 10 10 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 13 13 13 17 17 37 4 4 8 15 15 15 39 39 40 8 8 19 1 1 18 2 2 18 9 9 19 20 20 23 3 3 21 5 5 6 7 7 9 25 25 25 44 44 45 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 47 18 42 42 25 43 43 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 8 14 14 39 40 41 40 41 41 19 20 20 18 21 21 18 22 22 19 23 23 23 24 24 21 22 22 6 22 22 9 26 26 44 45 46 45 46 46 109.7151 124.1644 117.2634 117.3551 123.6619 117.2627 117.5728 112.8582 109.1675 109.1817 109.3204 109.8098 106.2884 113.3367 109.2993 109.1576 109.2749 109.3212 106.2032 112.5357 110.2576 109.7154 108.3938 109.4396 106.2974 113.2696 109.3891 109.365 109.1669 109.1797 106.2281 112.5789 110.5848 109.1098 110.8758 106.9599 106.4647 112.9875 109.1466 109.1348 109.5472 109.5685 106.2305 122.1313 123.8847 113.9584 110.9974 110.9767 111.5377 107.5919 107.7801 107.7852 121.8025 120.3635 117.8326 119.5103 118.6052 121.8368 118.6817 119.6359 121.6795 120.2833 121.3167 118.3559 119.1885 120.2053 120.5457 119.9653 118.9463 120.9561 123.5873 111.0288 125.3812 122.4239 123.3479 114.2127 109.0752 113.6025 108.7016 108.4085 107.6008 109.285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 47 47 18 18 42 42 16 16 42 42 25 25 43 43 21 21 43 43 12 12 12 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 35 35 36 36 13 13 13 37 37 37 38 38 38 8 8 20 20 8 8 19 19 1 1 18 18 2 2 18 18 9 9 19 19 20 20 24 24 20 20 23 23 7 7 7 9 9 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 24 24 16 16 16 16 18 18 18 18 21 21 21 21 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 26 6 22 4 14 4 14 19 20 19 20 19 23 19 23 7 26 7 26 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 4 8 4 8 4 8 39 40 41 39 40 41 39 40 41 1 21 1 21 2 22 2 22 9 23 9 23 23 24 23 24 3 22 3 22 3 21 3 21 5 6 5 6 44 45 46 44 45 -1.214 179.3525 -2.2518 179.5248 -169.2829 12.4936 68.0894 -112.3565 -124.8904 54.6637 -114.2311 68.2237 51.4185 -126.1267 -3.939 177.4517 -169.5474 11.8433 -179.835 58.0246 -57.7383 -58.0553 179.8043 64.0414 57.7498 -64.3906 179.8465 -179.9068 58.9418 -57.8025 58.3998 -62.7516 -179.4959 -57.8442 -178.9956 64.2601 179.7876 -58.1914 57.7676 -58.0585 63.9625 179.9215 57.782 179.8031 -64.238 -172.0733 63.2867 -53.4914 -49.8628 -174.5027 68.7191 65.6665 -58.9734 -175.7516 179.9281 57.7867 -57.9117 57.7831 -64.3583 179.9433 -57.9485 179.91 64.2117 33.0968 -148.7155 157.5769 -24.2354 -86.7373 91.4504 59.9786 -59.6162 -179.815 -178.1048 62.3004 -57.8984 -61.9381 178.4671 58.2682 4.2601 -178.2893 -175.3049 2.1458 2.0939 -178.5271 -178.3346 1.0444 -4.6552 172.9617 177.8718 -4.5112 177.6338 -5.1789 -1.7394 175.4479 5.5824 -178.6419 -172.0088 3.7669 175.0834 -0.7346 -2.0941 -177.9121 96.3824 -83.0388 -86.4688 94.1099 -77.0127 161.9409 40.0421 101.582 -19.4644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 676.9063100000005 AuxInfo=1/0/N:17,26,15,13,11,10,12,14,25,16,22,23,20,19,21,18,24,3,2,1,9,8,7,4,5,6/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,26.1/rA:47IIIO1OO1O1NNCCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13;s4s8s14;s15;s8;s1s18;s2s18;s9s19;s20;s3s21s22;s5s6s22;s7s9;s25;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s8;s9;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.105434 0.000000 6.105445 6.108394 0.000000 3.176215 4.901509 7.240417 0.000000 7.009588 3.673298 3.675669 6.503656 0.000000 7.162288 3.687529 3.687159 7.288205 2.273008 0.000000 4.131440 7.246961 4.134784 5.324598 5.912675 6.838556 0.000000 3.227596 3.226226 6.335061 2.350370 5.504114 5.625006 5.809842 0.000000 3.223520 6.322644 3.222313 5.297268 5.495317 5.614709 2.355834 4.855370 0.000000 6.361298 7.017286 11.162833 4.274463 9.915770 10.328215 9.519784 4.954354 9.188940 0.000000 7.315451 8.327128 12.284523 5.132113 11.040536 11.640748 10.257904 6.260594 10.199401 1.530797 0.000000 5.065538 6.094966 9.775704 2.750714 8.666671 9.211295 8.008492 3.765463 7.783925 1.532252 2.526169 0.000000 8.659576 9.411520 13.675377 6.605100 12.337866 12.832572 11.759397 7.512299 11.605365 2.559634 1.531556 3.908899 0.000000 4.354064 4.811822 8.672025 2.387995 7.574031 7.874096 7.450988 2.410710 6.866605 2.543954 3.896355 1.528211 5.102857 0.000000 9.717991 10.739004 14.826883 7.630751 13.508083 14.146785 12.623212 8.809732 12.676716 3.928391 2.558392 5.084188 1.529077 6.425007 0.000000 3.281689 4.178225 7.265282 1.227795 6.374195 6.830400 5.975794 1.389003 5.474329 3.901635 5.061726 2.535872 6.413223 1.519371 7.619630 0.000000 11.032734 11.840687 16.168324 9.030408 14.778463 15.318873 14.081023 10.031239 14.035550 5.078451 3.899916 6.392822 2.519113 7.621894 1.521099 8.915911 0.000000 3.075628 3.074248 4.920177 3.006330 4.424896 4.543630 4.803713 1.414885 3.697405 6.319244 7.562061 5.039306 8.867807 3.787941 10.120060 2.515197 11.383145 0.000000 2.131086 4.391526 4.391520 3.307815 4.927803 5.061351 3.705427 2.433109 2.422283 6.979054 8.114585 5.619350 9.477249 4.544697 10.650497 3.177916 11.962950 1.394815 0.000000 4.392694 2.130521 4.392787 4.057424 3.190533 3.270802 5.268531 2.433484 4.192124 7.224389 8.492457 6.011093 9.757582 4.724727 11.032437 3.571029 12.265541 1.394844 2.415931 0.000000 3.075600 4.920242 3.074269 4.502193 4.425730 4.543584 3.010949 3.709203 1.402403 8.351079 9.457546 6.964062 10.843011 5.910555 11.989556 4.505340 13.323505 2.415920 1.394815 2.789722 0.000000 4.920773 3.075982 3.076078 5.078475 2.341530 2.392560 4.805583 3.709427 3.697783 8.557162 9.783687 7.283837 11.088868 6.050066 12.330089 4.790735 13.595849 2.415910 2.789688 1.394803 2.416029 0.000000 4.392725 4.392712 2.130556 5.262519 3.191506 3.270609 3.707773 4.204506 2.422832 9.055341 10.216748 7.696525 11.582012 6.550492 12.769032 5.169511 14.084850 2.789622 2.415932 2.415865 1.394946 1.394807 0.000000 6.384647 3.245612 3.245551 6.309444 1.357685 1.229982 5.850799 4.909273 4.898570 9.608223 10.845443 8.399473 12.107139 7.155400 13.360840 5.993492 14.593650 3.755715 4.253561 2.475985 3.755763 1.463874 2.475883 0.000000 3.757405 7.265004 3.756163 5.622427 6.088681 6.599644 1.226673 5.721597 1.396770 9.682589 10.530725 8.217656 11.990887 7.513964 12.936252 6.077489 14.352120 4.649642 3.379603 5.169114 2.514789 4.650032 3.380089 5.762045 0.000000 4.574715 8.654277 4.573825 6.869165 7.412122 7.731482 2.381913 6.979531 2.402369 10.763654 11.567186 9.340642 13.001316 8.684550 13.904536 7.319416 15.306196 5.962501 4.617109 6.532337 3.768694 5.963022 4.617757 7.018214 1.508104 0.000000 6.287915 7.353772 11.353360 4.719858 10.343388 10.543665 9.786636 5.102840 9.246747 1.096559 2.162365 2.162452 2.793581 2.788432 4.215480 4.203183 5.193785 6.484759 7.070659 7.467244 8.464274 8.798262 9.238592 9.900668 9.820002 10.809798 0.000000 6.974653 6.656959 11.327133 4.708723 9.762539 10.140521 10.016653 5.075689 9.617535 1.096587 2.160138 2.163513 2.798610 2.767765 4.227795 4.183213 5.211398 6.457683 7.303522 7.186089 8.655613 8.556738 9.211805 9.480258 10.189254 11.349134 1.765690 0.000000 7.609532 8.241608 12.247419 5.080125 10.798920 11.592390 10.173710 6.415091 10.314198 2.158119 1.097124 2.748848 2.154915 4.166669 2.788795 5.162048 4.196215 7.648603 8.245939 8.483703 9.537397 9.743696 10.219269 10.738004 10.566097 11.671711 3.065295 2.502375 0.000000 6.978416 8.808580 12.263412 5.080186 11.318407 11.940471 9.936707 6.430650 9.961248 2.156458 1.097089 2.740105 2.154420 4.175390 2.774350 5.170692 4.181477 7.664649 8.033001 8.716365 9.356240 9.949141 10.235591 11.103728 10.201096 11.139088 2.508771 3.062510 1.761170 0.000000 4.579700 6.752759 9.767019 2.687000 9.038606 9.601900 7.615720 4.057985 7.485708 2.160776 2.758125 1.097391 4.187489 2.158755 5.193023 2.771541 6.561011 5.209199 5.518063 6.340609 6.843214 7.522239 7.739321 8.747854 7.810071 8.821601 2.500833 3.067329 3.087197 2.515317 0.000000 5.492662 6.017894 9.754326 2.671883 8.389734 9.185602 7.911016 4.049847 7.950878 2.159839 2.735076 1.097488 4.176299 2.157102 5.180416 2.760785 6.557050 5.198677 5.830502 6.032982 7.094638 7.261953 7.726835 8.294372 8.275178 9.478739 3.065799 2.518000 2.499734 3.039955 1.759853 0.000000 9.133759 9.161657 13.827052 6.907080 12.231516 12.699212 12.179950 7.608105 11.963594 2.789759 2.155116 4.206211 1.097231 5.230760 2.156634 6.602247 2.744817 8.982934 9.734475 9.745636 11.095557 11.105339 11.721569 12.022781 12.418974 13.505170 3.122471 2.580164 2.494464 3.057401 4.728155 4.381075 0.000000 8.605728 9.659112 13.829967 6.899938 12.680662 13.002352 11.977694 7.606995 11.651135 2.774891 2.154337 4.191255 1.097089 5.223452 2.155168 6.597544 2.736223 8.983370 9.543260 9.934907 10.929229 11.272827 11.723885 12.336805 12.103119 13.041310 2.558604 3.109936 3.057160 2.503948 4.370405 4.704898 1.760889 0.000000 5.207290 4.261469 8.873214 3.087321 7.359362 7.618953 8.064676 2.647352 7.423738 2.778635 4.187706 2.160996 5.234132 1.096492 6.617074 2.133876 7.718127 4.008097 5.022837 4.657662 6.326310 6.040428 6.756528 6.972930 8.147671 9.393227 3.127457 2.550552 4.353630 4.711013 3.066129 2.507202 5.129596 5.420017 0.000000 4.209754 5.246047 8.871059 3.087018 8.082858 8.107107 7.756044 2.645391 6.902646 2.791036 4.212723 2.163588 5.256087 1.096435 6.638600 2.133767 7.734895 4.006393 4.637072 5.038699 6.024202 6.338531 6.754874 7.496942 7.654261 8.708036 2.586658 3.110489 4.725453 4.396095 2.505749 3.066683 5.445027 5.144680 1.773204 0.000000 9.963668 10.697346 14.821331 7.619789 13.336617 14.132299 12.578125 8.944454 12.793123 4.233077 2.802356 5.221187 2.161867 6.615654 1.095979 7.710729 2.148794 10.209565 10.775171 11.050749 12.077133 12.323633 12.796109 13.299139 12.988396 14.014157 4.760270 4.432625 2.584774 3.113568 5.396537 5.083660 2.504217 3.063437 6.746519 6.997137 0.000000 9.471810 11.121309 14.814957 7.603763 13.742488 14.398935 12.370996 8.936285 12.491243 4.218285 2.795222 5.201444 2.161988 6.603332 1.095989 7.698660 2.148010 10.202085 10.593691 11.210885 11.915161 12.467118 12.789543 13.576674 12.675656 13.556265 4.406760 4.758099 3.124624 2.561301 5.076253 5.357282 3.064668 2.507979 6.965035 6.759976 1.764999 0.000000 11.011105 12.068883 16.323089 9.270607 15.092410 15.490300 14.281184 10.129904 14.094412 5.220419 4.209627 6.595224 2.780968 7.731649 2.169450 9.075226 1.094769 11.499796 12.039209 12.434696 13.417005 13.772988 14.226467 14.812385 14.464413 15.356942 5.102675 5.418371 4.745695 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1.17450 0.81376 0.80215 0.27335 0.81140 0.86908 0.81281 0.21089 0.18904 0.09373 1.17454 0.81415 0.79532 0.21507 0.76793 0.86619 0.85430 0.13227 0.10619 0.06171 1.17415 0.81425 0.72812 0.71335 0.92192 0.89560 0.94309 0.18694 0.17877 0.24752 0.51947 0.28478 0.51950 0.28826 0.51878 0.28187 0.51876 0.28384 0.51621 0.25643 0.51582 0.26056 0.51909 0.28923 0.51913 0.29013 0.51529 0.25222 0.51369 0.23516 0.51940 0.27859 0.51939 0.27906 0.51566 0.27306 0.51567 0.27290 0.51620 0.26521 0.49314 0.19759 0.49355 0.17025 0.50994 0.24679 0.51090 0.24809 0.50754 0.22353 0.47574 0.12801 0.2754 1.7848 4.1487 4.5248 -180.8013 -184.8546 -203.6899 9.3362 0.0536 -20.1545 8.9807 4.9273 -13.9080 9.3362 0.0536 -20.1545 61.7574 -31.9944 -37.4067 40.4805 -62.9304 -36.1862 71.6002 7.1138 -20.0789 73.5960 -23317.3519 -4903.0913 -853.9644 185.5287 80.4782 122.1789 -127.0060 -30.1468 64.3135 -4653.3184 -4099.1345 -1033.5790 -345.8903 113.2960 -72.0677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 676.9063100000005 AuxInfo=1/0/N:17,26,15,13,11,10,12,14,25,16,22,23,20,19,21,18,24,3,2,1,9,8,7,4,5,6/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,26.1/rA:47IIIO1OO1O1NNCCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13;s4s8s14;s15;s8;s1s18;s2s18;s9s19;s20;s3s21s22;s5s6s22;s7s9;s25;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s8;s9;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.160434 0.000000 6.141815 6.144448 0.000000 3.462649 4.683634 7.167167 0.000000 7.176681 3.787361 3.669010 6.423986 0.000000 7.200554 3.689001 3.770472 7.139969 2.327100 0.000000 4.838556 7.034617 3.463920 5.695702 5.305284 6.356014 0.000000 3.294511 3.242075 6.407818 2.337816 5.683902 5.652088 6.092368 0.000000 3.237304 6.408509 3.296343 5.265488 5.583825 5.782466 2.340243 4.953185 0.000000 6.799866 6.763250 11.233112 4.407331 9.854188 10.200917 10.099278 5.003917 9.406485 0.000000 8.052407 7.762654 12.316380 5.351117 10.712517 11.283875 10.985486 6.302547 10.546852 1.545416 0.000000 5.689041 5.579481 9.786924 2.933896 8.422474 8.909940 8.622977 3.756500 8.046506 1.544117 2.574206 0.000000 9.244399 9.034600 13.743271 6.792116 12.152052 12.601804 12.451105 7.575744 11.905064 2.582284 1.545274 3.959596 0.000000 4.522102 4.825296 8.777111 2.464251 7.747437 7.926990 7.901894 2.467691 6.980775 2.568236 3.950992 1.544031 5.150518 0.000000 10.521135 10.140614 14.867286 7.873297 13.114889 13.739031 13.428844 8.873518 13.081020 3.965281 2.581683 5.155867 1.545887 6.496626 0.000000 3.503671 4.089991 7.334092 1.258253 6.479309 6.818946 6.394560 1.411658 5.573372 3.929416 5.127985 2.557490 6.473283 1.530409 7.708212 0.000000 11.741589 11.434662 16.271055 9.277953 14.541955 15.058554 14.874550 10.147333 14.427382 5.158736 3.960465 6.499259 2.576455 7.726970 1.544032 9.033443 0.000000 3.100747 3.095842 4.986370 2.882402 4.585625 4.600136 4.911576 1.422841 3.780267 6.341253 7.561611 4.993788 8.899533 3.828303 10.140444 2.504626 11.463209 0.000000 2.143750 4.426886 4.432145 3.271669 5.051681 5.126744 3.906269 2.484664 2.469308 7.139488 8.355488 5.797158 9.691798 4.633054 10.927926 3.249115 12.250966 1.420731 0.000000 4.428098 2.150226 4.415650 3.879956 3.306110 3.300314 5.083475 2.468859 4.259852 7.160759 8.290767 5.797595 9.651878 4.779603 10.830021 3.546127 12.176219 1.422755 2.435201 0.000000 3.090059 4.986324 3.105186 4.425196 4.511039 4.666420 2.877953 3.793350 1.422862 8.497492 9.656186 7.104775 11.033144 6.013895 12.223229 4.577231 13.580855 2.486435 1.424394 2.837153 0.000000 4.968637 3.102440 3.085235 4.917896 2.392493 2.453928 4.397232 3.771309 3.776140 8.519542 9.611038 7.114259 11.004936 6.126903 12.147624 4.799748 13.521964 2.476416 2.828778 1.413067 2.470091 0.000000 4.422480 4.435091 2.139847 5.135408 3.229198 3.379400 3.249067 4.274047 2.480162 9.105312 10.222144 7.676596 11.629111 6.638943 12.785718 5.208307 14.168914 2.851338 2.444632 2.440260 1.422296 1.416341 0.000000 6.473609 3.287859 3.270407 6.185057 1.391272 1.248291 5.340144 5.000611 5.021694 9.531802 10.553090 8.154689 11.937382 7.260147 13.026564 6.030612 14.400052 3.853060 4.337103 2.534651 3.853503 1.510144 2.541777 0.000000 4.168595 7.265170 3.513734 5.800838 5.903710 6.527273 1.257619 5.954146 1.411314 10.114822 11.122403 8.705103 12.528842 7.819322 13.600989 6.362315 14.993532 4.793806 3.553202 5.170902 2.498498 4.553576 3.235238 5.646605 0.000000 4.852971 8.727299 4.551167 6.953649 7.344771 7.849319 2.451848 7.185137 2.465519 11.157776 12.168437 9.815856 13.526026 8.919090 14.599000 7.535072 15.955052 6.113961 4.770186 6.605358 3.821565 5.995505 4.627532 7.056678 1.524040 0.000000 6.556099 7.415155 11.490905 4.642297 10.441171 10.696519 10.230417 5.244507 9.400792 1.110628 2.179195 2.180039 2.810714 2.798676 4.251521 4.175850 5.275566 6.590150 7.221638 7.572576 8.611969 8.912850 9.364568 10.033403 10.130793 11.056334 0.000000 7.216732 6.550553 11.425243 4.980199 9.910557 10.060229 10.613349 5.092494 9.782036 1.110664 2.179405 2.186388 2.808557 2.801975 4.252397 4.263332 5.274424 6.479575 7.413015 7.190661 8.782141 8.590028 9.292128 9.509380 10.598098 11.689374 1.777362 0.000000 8.466898 7.391473 12.224247 5.485891 10.317395 10.981385 11.026605 6.392398 10.720550 2.180492 1.110073 2.802510 2.180051 4.239849 2.811202 5.281717 4.249691 7.587040 8.498907 8.141101 9.740507 9.440433 10.163803 10.255014 11.267660 12.405392 3.095297 2.536480 0.000000 7.911754 8.167375 12.286841 5.182943 10.829448 11.567240 10.661031 6.513853 10.375079 2.178469 1.109824 2.797929 2.180466 4.236829 2.809669 5.211766 4.249707 7.681962 8.333132 8.480678 9.588344 9.735796 10.231045 10.743392 10.831249 11.812765 2.531625 3.093946 1.775254 0.000000 5.471875 6.121757 9.736158 2.604735 8.561859 9.254442 8.194130 4.087228 7.804922 2.188502 2.822613 1.105815 4.263941 2.164346 5.292391 2.709152 6.696225 5.160080 5.749578 6.053781 6.997498 7.269459 7.674739 8.388395 8.316439 9.357542 2.538417 3.105078 3.146326 2.591307 0.000000 6.257775 5.051291 9.667101 3.167449 7.911653 8.522927 8.669416 3.903949 8.268135 2.183251 2.806172 1.108092 4.251420 2.179619 5.277481 2.850267 6.682941 5.029738 5.998321 5.579752 7.214909 6.879693 7.595331 7.763487 8.884358 10.102267 3.097753 2.548968 2.577220 3.122031 1.771558 0.000000 9.558497 8.877189 13.902116 7.179013 12.197969 12.489038 12.873005 7.636981 12.206253 2.815165 2.181821 4.253862 1.110464 5.274130 2.179478 6.683659 2.801509 9.000680 9.897384 9.675499 11.255900 11.060827 11.777522 11.920224 12.924094 13.970018 3.140085 2.584238 2.536072 3.097051 4.801439 4.451410 0.000000 9.068102 9.532011 13.955976 6.949102 12.633560 13.006076 12.560344 7.737078 11.902309 2.811424 2.181417 4.249520 1.110340 5.269586 2.179553 6.626874 2.802962 9.079215 9.753638 9.961641 11.122910 11.312804 11.834281 12.341972 12.544098 13.445027 2.582580 3.130803 3.096521 2.538083 4.456544 4.786990 1.776270 0.000000 5.095114 4.417494 8.932737 3.326572 7.713750 7.646044 8.474474 2.558087 7.413450 2.856476 4.285606 2.194802 5.332472 1.108745 6.731853 2.186499 7.871356 3.966365 4.973347 4.724798 6.333659 6.126791 6.804176 7.128551 8.368295 9.518636 3.201988 2.638730 4.459308 4.812201 3.091576 2.520580 5.222258 5.524392 0.000000 4.215708 5.712240 9.160572 2.936921 8.521715 8.580901 8.146709 2.958891 7.042148 2.757059 4.211011 2.177151 5.225585 1.110519 6.640446 2.137037 7.761919 4.273518 4.819368 5.412926 6.236911 6.705581 7.044496 7.942109 7.916355 8.869937 2.525738 3.062683 4.749394 4.420863 2.548494 3.092206 5.397215 5.107671 1.777784 0.000000 10.838783 9.857626 14.788392 7.962330 12.791864 13.489827 13.459190 8.935215 13.218494 4.250745 2.806893 5.270705 2.178325 6.673820 1.109266 7.808613 2.181884 10.156943 11.035244 10.713591 12.287154 12.010718 12.736496 12.784123 13.716808 14.793779 4.783797 4.444476 2.579477 3.128570 5.468456 5.156632 2.533663 3.093397 6.841904 6.991872 0.000000 10.410401 10.451828 14.840498 7.757398 13.209088 13.970693 13.162497 9.021918 12.940030 4.248946 2.807637 5.268391 2.178078 6.671153 1.109140 7.761334 2.182064 10.227771 10.907909 10.973749 12.166948 12.244335 12.790386 13.179292 13.361310 14.301086 4.438551 4.782958 3.133013 2.578779 5.170068 5.450047 3.093169 2.532549 7.075670 6.771787 1.774379 0.000000 11.643912 11.870137 16.489797 9.430727 14.982521 15.437809 15.001132 10.309995 14.464132 5.318855 4.285127 6.718920 2.845081 7.848912 2.198351 9.184359 1.106498 11.643974 12.340362 12.462977 13.693480 13.812857 14.377040 14.775514 15.043065 15.922827 5.201283 5.495981 4.815749 4.474727 6.856652 7.072154 3.166115 2.618746 8.045830 7.726367 3.108402 2.547345 0.000000 12.027279 11.343977 16.439705 9.598414 14.611290 14.998100 15.261474 10.230115 14.712241 5.316676 4.282191 6.717724 2.841976 7.847483 2.198160 9.221333 1.106591 11.578035 12.450429 12.229881 13.797915 13.601847 14.325773 14.419007 15.358994 16.366829 5.496657 5.197864 4.471478 4.813137 7.083339 6.844606 2.613629 3.163643 7.835610 7.917131 2.549198 3.108454 1.785783 0.000000 12.642489 12.237422 17.069634 10.065774 15.247984 15.870845 15.588346 11.052799 15.261594 6.098475 4.779971 7.352669 3.539908 8.656837 2.204482 9.903173 1.105591 12.335439 13.120830 13.012578 14.422392 14.335482 14.989235 15.182190 15.764972 16.728170 6.264825 6.264081 4.937615 4.938042 7.474344 7.459215 3.817406 3.820053 8.835950 8.735945 2.528839 2.531432 1.787119 1.787252 0.000000 3.997722 3.067104 6.905654 3.220077 6.018905 5.664862 6.970761 1.023451 5.682553 4.973155 6.347860 3.933888 7.504152 2.561032 8.862837 2.088988 10.055682 2.100046 3.243319 2.804746 4.486582 4.152388 4.822345 5.212511 6.783277 7.998547 5.237025 4.838815 6.419985 6.724063 4.502492 4.049858 7.418437 7.681024 2.205443 3.046685 8.912698 9.133079 10.231226 10.029758 10.999281 0.000000 2.968113 6.949348 4.003599 5.625866 6.446621 6.379585 3.223818 5.183681 1.023212 9.547183 10.757814 8.279428 12.045935 7.120323 13.278261 5.825058 14.567727 4.159246 2.784993 4.818106 2.098880 4.471740 3.244706 5.744631 2.091800 2.566504 9.431622 9.905851 11.023305 10.600021 8.057232 8.617092 12.334860 11.956110 7.539232 7.030853 13.491352 13.147572 14.533495 14.843796 15.437946 5.838854 0.000000 5.795494 9.227381 4.335590 7.887794 7.468684 7.905020 2.888047 7.967509 3.059411 12.135819 13.161208 10.769668 14.534826 9.840506 15.614174 8.427466 16.981974 6.797714 5.501246 7.116609 4.370910 6.319209 4.914741 7.202380 2.155401 1.105406 12.066560 12.628501 13.359033 12.831056 10.349640 11.004873 14.950781 14.479485 10.380412 9.830827 15.778024 15.334165 16.971270 17.373135 17.756706 8.734887 3.184102 0.000000 4.459836 8.964912 5.108008 7.033236 7.957916 8.214631 3.348128 7.134013 2.588677 11.042966 12.126199 9.784917 13.416429 8.798234 14.549911 7.507860 15.849195 6.169300 4.761137 6.822282 3.998086 6.344539 4.993365 7.503403 2.211102 1.104034 10.843726 11.553818 12.449039 11.794525 9.355927 10.176697 13.842607 13.255263 9.383215 8.622089 14.816827 14.271570 15.750421 16.246215 16.661503 7.892393 2.240824 1.792093 0.000000 5.279865 9.299572 5.374049 7.099460 7.902159 8.646345 2.666715 7.667111 3.297757 11.289872 12.196545 9.954603 13.558510 9.196828 14.550622 7.830781 15.917396 6.681436 5.368735 7.227000 4.550200 6.688858 5.382542 7.760453 2.147643 1.101448 11.175540 11.910366 12.445248 11.746402 9.385283 10.251408 14.081469 13.466494 9.894681 9.138713 14.756227 14.172771 15.873538 16.397437 16.642634 8.549150 3.464621 1.780854 1.798698 0.000000 8.141308 4.314828 4.196818 7.356306 0.996875 2.420343 6.138760 6.549149 6.465231 10.619862 11.444923 9.221215 12.864364 8.577215 13.797789 7.369110 15.212968 5.498004 6.006558 4.160075 5.434355 3.265488 4.096267 1.965995 6.755525 8.153567 11.252566 10.620406 10.988854 11.602231 9.407462 8.646964 12.864726 13.392101 8.471985 9.385080 13.419754 13.927234 15.697109 15.243469 15.900759 6.798827 7.313768 8.187235 8.790719 8.723390 0.000000 0.1292670 0.0448772 0.0354285 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19110 NPrTT= 94525 LenC2= 14077 LenP2D= 42444. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 305 RedAO= T EigKep= 2.90D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1103.10120863392 -1101.92397812255 1.177230511378 -1103.01794814556 -1.093970023012 -1103.47127698913 -0.453328843569 -1103.66652330206 -0.195246312933 -1103.70016344509 -0.033640143028 -1103.70725056036 -0.007087115274 -1103.70972295925 -0.002472398889 -1103.70988415845 -0.000161199198 -1103.70990286310 -0.000018704649 -1103.70990904936 -0.000006186257 -1103.70991085438 -0.000001805028 -1103.70991099867 -0.000000144286 -1103.70991102928 -0.000000030610 -1103.70991103685 -0.000000007574 -1103.70991103756 -0.000000000708 -1103.70991103759 -0.000000000029 -1103.70991103756 0.000000000026 -1103.70991104 18 1.076092747868e+03 -6.747838798651e+03 2.474700064692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1103462589. IVT= 301989 IEndB= 301989 NGot= 4160749568 MDV= 3071613135 LenX= 3071613135 LenY= 3071519669 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46665 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.08354273e-01 7.02209556e-01 1.63223658e+00 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 53 53 53 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006080670 -0.004808908 0.005693398 0.002120596 0.005768171 -0.001102392 -0.003392706 -0.001576305 -0.000419335 -0.018645416 -0.026099309 -0.032580651 0.008431012 -0.008689893 -0.024898689 -0.014962612 0.019060120 0.023738150 0.018160927 0.017948999 -0.039332773 -0.015749802 0.009304532 0.002473940 -0.006974682 -0.004828831 0.007605110 -0.002504110 -0.003746280 -0.004783354 0.003048014 0.002257347 0.003223408 0.000181896 0.002898517 0.001828570 -0.004677860 -0.002552648 -0.002950720 0.002161931 -0.000451078 -0.000043102 -0.001827899 0.002728332 0.003166082 0.028508110 0.016361550 0.016614923 0.005528310 -0.001825522 -0.002281197 0.032082670 -0.000932075 -0.000633139 0.007996712 -0.012481238 0.001550978 -0.004096884 0.008271038 -0.000047943 -0.003141271 -0.012524899 -0.008791754 0.002406477 0.000176059 -0.000834982 -0.009134352 0.004007903 -0.001993977 -0.003720148 0.004515754 -0.002058585 -0.011769042 -0.015844922 0.027131055 -0.001899642 -0.005745328 0.003688733 0.001500762 -0.001133820 0.008370902 0.001129393 0.008616314 0.000539848 -0.001348809 0.001163838 -0.007794956 -0.001160535 -0.008064268 -0.000516315 -0.001477595 -0.005396273 -0.000636500 -0.001261646 0.000007472 -0.005553008 0.001492138 0.008189497 0.000300110 0.001419256 -0.001274425 0.008209485 0.002410889 0.009528248 0.002225012 0.001272474 0.000512848 0.008258074 -0.001797211 0.000786915 -0.007986564 -0.001974150 -0.007950766 -0.000779298 0.001466236 -0.001156482 0.007075698 0.001582454 0.007200116 0.000281016 0.007570457 -0.001963094 -0.002352823 0.004145473 0.002789795 0.006825005 -0.002107615 -0.006373925 0.003560812 -0.008082638 -0.001043933 0.003566067 0.000913740 -0.004052312 0.007217623 -0.000251137 -0.001311717 -0.003164250 -0.007491496 0.009734886 -0.001607694 0.039332773 0.009481773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1103.73411914619 -1103.73412806518 -0.000008918987 -1103.73412794703 0.000000118148 -1103.73412809277 -0.000000145744 -1103.73412809656 -0.000000003786 -1103.73412809855 -0.000000001992 -1103.73412809873 -0.000000000181 -1103.73412809869 0.000000000041 -1103.73412809869 0.000000000005 -1103.73412810 9 1.074584167239e+03 -6.697620878611e+03 2.450639219186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1103462589. IVT= 301989 IEndB= 301989 NGot= 4160749568 MDV= 3071613135 LenX= 3071613135 LenY= 3071519669 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46665 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826849 -18.787268 -18.746922 -18.744659 -14.051965 -14.050735 -10.062473 -10.017605 -10.016214 -9.995013 -9.994201 -9.990965 -9.988738 -9.988654 -9.969037 -9.916973 -9.911285 -9.895121 -9.892408 -9.887322 -9.887179 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0.137200 0.137796 0.141412 0.143646 0.147720 0.151192 0.155791 0.162123 0.164400 0.168624 0.174845 0.179683 0.183622 0.185262 0.189273 0.194119 0.195495 0.197286 0.204984 0.210205 0.211980 0.217328 0.222065 0.228669 0.236139 0.240680 0.242902 0.249056 0.253772 0.255357 0.257349 0.260621 0.272191 0.276898 0.279093 0.282537 0.288925 0.295862 0.301820 0.306165 0.310624 0.315491 0.319016 0.321722 0.328314 0.340646 0.346641 0.349228 0.354947 0.360421 0.361997 0.367203 0.372180 0.374298 0.375959 0.382963 0.391081 0.394479 0.406896 0.412193 0.422660 0.424852 0.434166 0.436847 0.446958 0.450304 0.457071 0.464149 0.474221 0.482469 0.490651 0.492260 0.497660 0.504556 0.505988 0.515199 0.522043 0.527291 0.537470 0.541810 0.559408 0.560555 0.580725 0.590986 0.604629 0.614965 0.624952 0.627444 0.638860 0.645514 0.668373 0.672484 0.694016 0.705639 0.733785 0.752775 0.764806 0.778614 0.786059 0.798250 0.803114 0.816975 0.824142 0.830356 0.838621 0.843181 0.849877 0.855505 0.870843 0.881278 0.891366 0.908905 0.914087 0.925709 0.939083 0.945184 0.957281 0.964163 0.977821 0.987014 0.996768 1.008856 1.012228 1.021529 1.048300 1.052596 1.059849 1.070633 1.075064 1.085322 1.086723 1.087279 1.106023 1.111622 1.132707 1.133748 1.164037 1.168150 1.175430 1.188413 1.214936 1.225428 1.239361 1.252178 1.306652 1.312324 1.313557 1.352390 1.403268 1.461360 1.503449 1.524711 1.587572 1.639150 1.682983 1.713280 12.952533 13.934402 14.089207 22.251788 22.406244 22.433869 22.479714 22.513012 22.527414 22.547038 22.568224 22.600062 22.605815 22.635745 22.647333 22.661569 22.664769 22.678159 22.687271 22.804945 31.490493 31.518930 41.432977 41.502094 41.548373 41.563463 29.115891 29.116873 29.116818 29.117061 22.044613 22.044773 15.956110 15.958881 15.957747 15.955957 15.956043 15.955763 15.955553 15.956077 15.952833 15.955898 15.955067 15.957917 15.958136 15.958125 15.958970 15.958256 15.957725 2.515203 2.447055 2.452679 2.858266 1.980464 2.111325 1.675102 1.510984 1.448981 1.366491 1.352304 1.286651 1.204859 1.253161 0.623360 1.187867 1.476807 1.505618 1.449565 1.524583 1.586151 1.558944 1.580990 1.560303 1.260575 1.235064 1.368234 1.514605 1.663308 1.259637 1.519813 1.787149 1.689614 0.991389 1.072439 1.134474 1.657959 1.117106 1.141876 1.084413 1.388871 1.269529 1.636955 1.724713 1.443333 2.071694 1.167079 1.530259 1.323142 1.324336 1.333737 1.252894 1.251933 1.062183 1.152012 1.201954 2.232833 1.081798 1.161716 1.014862 1.478258 1.049587 1.022426 1.676126 0.861563 0.862806 1.335835 1.214404 1.445841 1.374992 2.295905 2.212061 1.287617 1.722391 1.570590 1.833561 1.423975 1.551198 2.094263 2.100689 0.733238 0.703648 0.835579 0.924253 0.370256 0.453753 0.334168 0.464673 0.463956 0.487382 1.257254 1.014187 1.111844 0.981974 1.073621 1.020804 1.315489 1.099473 1.970831 1.660376 1.624608 1.800606 1.154246 1.223526 1.261844 0.945609 1.184573 1.099246 1.473883 1.299992 1.308907 0.829959 1.258714 1.437545 1.612500 1.432842 1.269415 1.089435 1.585246 1.752547 1.692026 1.847736 1.428554 1.922702 1.704418 1.499262 1.313500 1.193327 1.299381 1.445625 1.443911 1.367130 1.418590 1.428737 1.259245 1.514911 1.609325 1.471580 1.245417 1.080385 1.701386 1.597608 1.455340 1.569585 1.778389 1.484545 1.786138 2.106102 1.685278 2.279671 1.919494 1.917023 2.310549 1.966267 2.088952 2.296373 1.942758 2.387474 1.723389 1.950532 2.154161 1.932140 1.982491 1.852707 2.263262 1.521223 1.796032 1.992998 2.767698 2.189170 2.679629 2.576333 2.310399 3.048801 2.435434 2.219219 1.890922 1.819870 2.050024 2.972275 2.279966 2.483412 2.043461 2.060598 2.429499 2.099277 2.273668 2.659764 1.995237 2.355311 2.020500 2.105707 1.999238 2.012382 2.015405 2.054813 2.789832 2.072083 2.570819 2.466827 2.551864 1.925899 2.726550 2.562635 2.269745 2.641979 2.408958 2.913330 2.423860 2.369326 2.627764 3.045903 2.830987 2.627396 2.941302 2.814969 2.566437 3.014126 2.970769 2.547984 2.640733 3.019261 3.043968 2.657292 2.691630 2.648664 2.897604 2.646407 2.606957 2.606097 2.904953 2.586501 2.618094 2.551958 2.550110 2.633917 2.558908 2.543042 2.642643 2.569668 2.577041 2.632521 2.824795 2.740924 2.519145 2.312627 2.363529 2.181958 2.793306 3.704277 3.825206 3.009803 4.783072 5.155145 5.123168 5.172758 2.852284 2.988764 3.020675 57.393397 57.403515 57.406667 57.389292 57.413405 57.375997 57.360453 57.413092 57.386190 57.407248 57.389666 57.371331 57.353296 57.378109 57.376248 57.371689 57.379106 80.072330 80.072900 105.853439 105.842910 105.843145 105.842131 1.074584167239D+03 PT37083.100S 2017-05-12T20:36:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 I I I O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.172899 0.173701 0.173903 -0.160683 -0.352772 -0.175055 -0.187484 -0.481945 -0.499095 -0.384115 -0.380970 -0.364108 -0.360956 -0.574772 -0.371155 0.144418 -0.700988 0.946218 -0.772576 -0.893157 0.802878 0.761914 -0.815558 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.03819 0.97026 1.00609 0.85571 0.95750 0.72782 0.52497 0.68994 0.03490 0.02395 0.02472 1.03790 0.96704 0.97803 0.80267 1.04341 0.67948 0.44919 0.80999 0.02764 0.01605 0.02606 1.03815 0.96844 0.68312 1.08348 1.05619 0.28886 0.81292 0.81316 0.01216 0.03385 0.02894 1.13253 0.85914 0.97656 0.85883 1.31238 1.03921 1.02474 0.42430 0.29039 0.28226 1.13240 0.85934 0.95907 0.88500 1.22283 1.17412 1.04152 0.45320 0.38752 0.24605 1.13257 0.85910 0.98115 0.86128 1.04052 1.08925 1.23385 0.33245 0.26723 0.38191 1.13253 0.85915 0.97688 0.85986 1.07371 1.24851 1.05260 0.38403 0.40109 0.21737 1.15915 0.83107 0.81940 0.75845 0.94199 1.07494 1.10092 0.11782 0.34080 0.37437 1.15916 0.83108 0.82122 0.74998 1.14223 0.99016 0.98442 0.43358 0.21292 0.18385 1.17431 0.81422 0.72327 0.62028 0.85938 0.91296 0.87996 0.04864 0.18940 0.14337 1.17431 0.81422 0.72373 0.61976 0.85905 0.91634 0.87721 0.04625 0.20213 0.13893 1.17428 0.81425 0.72357 0.62112 0.84724 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0.09612 1.17462 0.81414 0.79625 0.25063 0.75688 0.85445 0.84365 0.13354 0.10045 0.04805 1.17419 0.81432 0.72657 0.71763 0.92466 0.88604 0.92868 0.21507 0.17267 0.20900 0.51333 0.29873 0.51406 0.29772 0.51337 0.29547 0.51323 0.29153 0.51025 0.24775 0.51307 0.27878 0.51355 0.30015 0.51351 0.29877 0.51325 0.26963 0.50634 0.24687 0.51411 0.29039 0.51406 0.28906 0.51096 0.27931 0.51095 0.28002 0.51133 0.27231 0.48919 0.19140 0.48855 0.19445 0.50260 0.23726 0.51020 0.27179 0.50345 0.23224 0.47071 0.13642 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 I I I O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.145943 0.162524 0.180736 -0.200331 -0.361035 -0.179315 -0.205757 -0.518908 -0.508595 -0.365795 -0.371919 -0.365555 -0.351932 -0.545959 -0.356308 0.213529 -0.696081 0.827581 -0.758489 -0.799512 0.824734 0.700828 -0.749866 -0.028927 0.227353 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AuxInfo=1/0/N:17,26,15,13,11,10,12,14,25,16,22,23,20,19,21,18,24,3,2,1,9,8,7,4,5,6/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,26.1/rA:47IIIO1OO1O1NNCCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13;s4s8s14;s15;s8;s1s18;s2s18;s9s19;s20;s3s21s22;s5s6s22;s7s9;s25;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s8;s9;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000048850 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H21I3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 676.9063100000005 0 1 AuxInfo=1/0/N:17,26,15,13,11,10,12,14,25,16,22,23,20,19,21,18,24,3,2,1,9,8,7,4,5,6/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,26.1/rA:47IIIO1OO1O1NNCCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13;s4s8s14;s15;s8;s1s18;s2s18;s9s19;s20;s3s21s22;s5s6s22;s7s9;s25;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s8;s9;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16752.inp" -scrdir="/scratch/" chk=000048850-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000048850 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 47 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000209 0.000062 0.082659 0.024934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.675481e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2068.6633229598 305 693 305 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 676.9063100000005 AuxInfo=1/0/N:17,26,15,13,11,10,12,14,25,16,22,23,20,19,21,18,24,3,2,1,9,8,7,4,5,6/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,26.1/rA:47IIIO1OO1O1NNCCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13;s4s8s14;s15;s8;s1s18;s2s18;s9s19;s20;s3s21s22;s5s6s22;s7s9;s25;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s8;s9;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.160434 0.000000 6.141815 6.144448 0.000000 3.462649 4.683634 7.167166 0.000000 7.176681 3.787361 3.669010 6.423986 0.000000 7.200554 3.689001 3.770473 7.139968 2.327099 0.000000 4.838556 7.034618 3.463920 5.695702 5.305284 6.356015 0.000000 3.294511 3.242075 6.407818 2.337816 5.683902 5.652088 6.092369 0.000000 3.237304 6.408509 3.296343 5.265488 5.583826 5.782467 2.340244 4.953186 0.000000 6.799866 6.763250 11.233112 4.407331 9.854188 10.200917 10.099278 5.003918 9.406485 0.000000 8.052407 7.762653 12.316380 5.351118 10.712517 11.283874 10.985486 6.302546 10.546852 1.545416 0.000000 5.689041 5.579480 9.786924 2.933896 8.422474 8.909939 8.622977 3.756500 8.046506 1.544117 2.574206 0.000000 9.244398 9.034600 13.743271 6.792117 12.152052 12.601804 12.451106 7.575744 11.905064 2.582284 1.545274 3.959597 0.000000 4.522101 4.825296 8.777111 2.464251 7.747437 7.926990 7.901894 2.467691 6.980775 2.568236 3.950992 1.544032 5.150519 0.000000 10.521135 10.140614 14.867286 7.873297 13.114889 13.739031 13.428844 8.873518 13.081021 3.965281 2.581683 5.155867 1.545888 6.496626 0.000000 3.503671 4.089990 7.334091 1.258254 6.479309 6.818946 6.394561 1.411657 5.573372 3.929416 5.127985 2.557490 6.473284 1.530409 7.708213 0.000000 11.741588 11.434661 16.271055 9.277953 14.541955 15.058554 14.874550 10.147333 14.427382 5.158736 3.960465 6.499259 2.576454 7.726970 1.544032 9.033443 0.000000 3.100747 3.095841 4.986371 2.882402 4.585626 4.600136 4.911577 1.422840 3.780267 6.341253 7.561611 4.993787 8.899533 3.828303 10.140444 2.504626 11.463208 0.000000 2.143750 4.426885 4.432145 3.271669 5.051681 5.126744 3.906270 2.484664 2.469309 7.139488 8.355487 5.797158 9.691798 4.633053 10.927926 3.249114 12.250966 1.420731 0.000000 4.428099 2.150226 4.415650 3.879957 3.306110 3.300314 5.083476 2.468859 4.259853 7.160759 8.290767 5.797595 9.651879 4.779603 10.830021 3.546127 12.176219 1.422756 2.435201 0.000000 3.090059 4.986324 3.105186 4.425195 4.511039 4.666420 2.877954 3.793350 1.422862 8.497491 9.656186 7.104775 11.033144 6.013894 12.223229 4.577231 13.580854 2.486435 1.424394 2.837153 0.000000 4.968637 3.102440 3.085235 4.917896 2.392494 2.453928 4.397233 3.771308 3.776140 8.519542 9.611038 7.114259 11.004936 6.126903 12.147623 4.799748 13.521963 2.476416 2.828778 1.413066 2.470091 0.000000 4.422480 4.435091 2.139847 5.135407 3.229198 3.379401 3.249067 4.274047 2.480162 9.105312 10.222144 7.676596 11.629111 6.638942 12.785718 5.208307 14.168914 2.851338 2.444632 2.440260 1.422296 1.416342 0.000000 6.473609 3.287859 3.270407 6.185057 1.391272 1.248291 5.340145 5.000611 5.021694 9.531803 10.553090 8.154689 11.937382 7.260147 13.026564 6.030612 14.400051 3.853061 4.337103 2.534651 3.853502 1.510144 2.541777 0.000000 4.168596 7.265170 3.513733 5.800837 5.903710 6.527273 1.257619 5.954146 1.411315 10.114823 11.122403 8.705103 12.528842 7.819322 13.600989 6.362315 14.993532 4.793806 3.553203 5.170902 2.498498 4.553576 3.235238 5.646605 0.000000 4.852972 8.727299 4.551167 6.953648 7.344772 7.849319 2.451848 7.185137 2.465519 11.157776 12.168437 9.815855 13.526026 8.919090 14.599001 7.535072 15.955051 6.113962 4.770187 6.605359 3.821566 5.995506 4.627532 7.056678 1.524040 0.000000 6.556098 7.415154 11.490904 4.642297 10.441171 10.696519 10.230417 5.244507 9.400792 1.110629 2.179196 2.180039 2.810715 2.798676 4.251522 4.175850 5.275566 6.590149 7.221637 7.572576 8.611969 8.912850 9.364568 10.033403 10.130793 11.056334 0.000000 7.216731 6.550553 11.425244 4.980200 9.910558 10.060229 10.613349 5.092494 9.782037 1.110665 2.179405 2.186389 2.808557 2.801975 4.252397 4.263333 5.274424 6.479575 7.413015 7.190661 8.782141 8.590028 9.292129 9.509381 10.598098 11.689375 1.777362 0.000000 8.466898 7.391473 12.224248 5.485891 10.317395 10.981385 11.026606 6.392398 10.720551 2.180492 1.110073 2.802511 2.180051 4.239850 2.811202 5.281718 4.249691 7.587040 8.498907 8.141102 9.740507 9.440433 10.163804 10.255014 11.267660 12.405392 3.095298 2.536481 0.000000 7.911754 8.167375 12.286841 5.182944 10.829448 11.567240 10.661032 6.513853 10.375079 2.178469 1.109824 2.797929 2.180466 4.236830 2.809669 5.211767 4.249706 7.681962 8.333132 8.480679 9.588344 9.735796 10.231045 10.743393 10.831249 11.812765 2.531626 3.093946 1.775255 0.000000 5.471875 6.121756 9.736158 2.604735 8.561858 9.254441 8.194130 4.087228 7.804923 2.188502 2.822613 1.105815 4.263941 2.164346 5.292391 2.709153 6.696225 5.160080 5.749578 6.053781 6.997498 7.269459 7.674738 8.388395 8.316439 9.357543 2.538417 3.105078 3.146327 2.591307 0.000000 6.257774 5.051291 9.667102 3.167449 7.911653 8.522927 8.669417 3.903949 8.268135 2.183251 2.806171 1.108092 4.251420 2.179619 5.277481 2.850267 6.682940 5.029738 5.998321 5.579752 7.214908 6.879693 7.595331 7.763488 8.884358 10.102267 3.097753 2.548968 2.577220 3.122032 1.771558 0.000000 9.558497 8.877188 13.902116 7.179013 12.197968 12.489037 12.873005 7.636980 12.206253 2.815165 2.181821 4.253862 1.110464 5.274130 2.179479 6.683659 2.801509 9.000680 9.897384 9.675499 11.255900 11.060826 11.777522 11.920224 12.924094 13.970019 3.140086 2.584238 2.536072 3.097052 4.801439 4.451409 0.000000 9.068101 9.532010 13.955976 6.949103 12.633560 13.006076 12.560344 7.737078 11.902309 2.811423 2.181417 4.249520 1.110340 5.269586 2.179553 6.626874 2.802962 9.079215 9.753638 9.961641 11.122910 11.312804 11.834281 12.341972 12.544098 13.445027 2.582580 3.130802 3.096521 2.538083 4.456544 4.786989 1.776270 0.000000 5.095114 4.417494 8.932737 3.326572 7.713751 7.646044 8.474475 2.558088 7.413450 2.856476 4.285605 2.194802 5.332471 1.108745 6.731852 2.186499 7.871355 3.966365 4.973347 4.724799 6.333659 6.126791 6.804176 7.128552 8.368295 9.518636 3.201987 2.638729 4.459308 4.812201 3.091575 2.520580 5.222257 5.524391 0.000000 4.215708 5.712240 9.160572 2.936921 8.521715 8.580901 8.146710 2.958891 7.042148 2.757059 4.211011 2.177151 5.225585 1.110518 6.640447 2.137037 7.761919 4.273518 4.819367 5.412926 6.236911 6.705581 7.044496 7.942109 7.916355 8.869937 2.525737 3.062683 4.749395 4.420863 2.548494 3.092206 5.397215 5.107671 1.777784 0.000000 10.838783 9.857625 14.788392 7.962330 12.791864 13.489827 13.459190 8.935215 13.218494 4.250745 2.806894 5.270705 2.178325 6.673820 1.109266 7.808613 2.181885 10.156943 11.035244 10.713591 12.287154 12.010717 12.736496 12.784123 13.716808 14.793779 4.783798 4.444476 2.579477 3.128570 5.468456 5.156631 2.533664 3.093397 6.841903 6.991872 0.000000 10.410400 10.451828 14.840497 7.757398 13.209087 13.970693 13.162496 9.021917 12.940030 4.248946 2.807637 5.268391 2.178078 6.671153 1.109140 7.761334 2.182064 10.227770 10.907909 10.973749 12.166947 12.244334 12.790386 13.179292 13.361310 14.301085 4.438551 4.782958 3.133013 2.578778 5.170068 5.450047 3.093170 2.532549 7.075669 6.771787 1.774380 0.000000 11.643912 11.870137 16.489797 9.430728 14.982521 15.437809 15.001133 10.309995 14.464132 5.318855 4.285127 6.718921 2.845081 7.848912 2.198352 9.184359 1.106498 11.643974 12.340362 12.462977 13.693480 13.812857 14.377040 14.775514 15.043065 15.922827 5.201284 5.495981 4.815749 4.474727 6.856652 7.072154 3.166116 2.618747 8.045829 7.726368 3.108403 2.547345 0.000000 12.027278 11.343977 16.439705 9.598414 14.611290 14.998100 15.261474 10.230115 14.712241 5.316675 4.282191 6.717724 2.841976 7.847484 2.198160 9.221333 1.106590 11.578035 12.450429 12.229881 13.797915 13.601847 14.325773 14.419008 15.358994 16.366830 5.496657 5.197864 4.471478 4.813137 7.083339 6.844605 2.613629 3.163642 7.835610 7.917131 2.549198 3.108454 1.785782 0.000000 12.642489 12.237423 17.069635 10.065774 15.247984 15.870845 15.588346 11.052800 15.261595 6.098475 4.779971 7.352669 3.539909 8.656838 2.204482 9.903174 1.105591 12.335439 13.120830 13.012579 14.422392 14.335483 14.989235 15.182191 15.764972 16.728170 6.264826 6.264081 4.937616 4.938042 7.474344 7.459215 3.817406 3.820053 8.835949 8.735946 2.528840 2.531433 1.787118 1.787252 0.000000 3.997722 3.067103 6.905654 3.220077 6.018905 5.664862 6.970761 1.023451 5.682553 4.973156 6.347860 3.933889 7.504152 2.561032 8.862837 2.088988 10.055682 2.100046 3.243318 2.804746 4.486581 4.152387 4.822345 5.212511 6.783277 7.998547 5.237025 4.838815 6.419986 6.724064 4.502492 4.049859 7.418437 7.681024 2.205444 3.046686 8.912699 9.133080 10.231227 10.029758 10.999282 0.000000 2.968114 6.949348 4.003599 5.625866 6.446621 6.379585 3.223818 5.183681 1.023212 9.547184 10.757814 8.279429 12.045936 7.120323 13.278262 5.825058 14.567727 4.159246 2.784993 4.818106 2.098881 4.471740 3.244706 5.744630 2.091800 2.566504 9.431622 9.905851 11.023305 10.600022 8.057232 8.617093 12.334860 11.956110 7.539232 7.030853 13.491353 13.147572 14.533496 14.843796 15.437947 5.838854 0.000000 5.795495 9.227381 4.335590 7.887793 7.468685 7.905021 2.888047 7.967510 3.059411 12.135820 13.161209 10.769668 14.534826 9.840506 15.614175 8.427467 16.981974 6.797714 5.501247 7.116610 4.370911 6.319209 4.914741 7.202380 2.155402 1.105406 12.066560 12.628501 13.359034 12.831056 10.349640 11.004873 14.950781 14.479485 10.380412 9.830827 15.778024 15.334165 16.971270 17.373135 17.756706 8.734887 3.184102 0.000000 4.459836 8.964911 5.108008 7.033235 7.957916 8.214631 3.348128 7.134013 2.588676 11.042966 12.126199 9.784916 13.416429 8.798233 14.549911 7.507859 15.849194 6.169300 4.761137 6.822282 3.998086 6.344539 4.993365 7.503403 2.211102 1.104034 10.843725 11.553817 12.449039 11.794525 9.355926 10.176697 13.842607 13.255263 9.383215 8.622089 14.816826 14.271569 15.750421 16.246214 16.661503 7.892393 2.240824 1.792093 0.000000 5.279865 9.299572 5.374048 7.099459 7.902159 8.646345 2.666715 7.667111 3.297756 11.289872 12.196545 9.954603 13.558510 9.196828 14.550622 7.830781 15.917395 6.681436 5.368735 7.227000 4.550200 6.688858 5.382541 7.760453 2.147643 1.101447 11.175540 11.910366 12.445248 11.746402 9.385283 10.251408 14.081468 13.466494 9.894681 9.138713 14.756227 14.172770 15.873538 16.397437 16.642634 8.549150 3.464621 1.780854 1.798698 0.000000 8.141308 4.314828 4.196818 7.356306 0.996875 2.420342 6.138761 6.549149 6.465231 10.619863 11.444923 9.221215 12.864364 8.577216 13.797790 7.369110 15.212968 5.498004 6.006559 4.160075 5.434355 3.265488 4.096267 1.965995 6.755525 8.153567 11.252566 10.620407 10.988854 11.602231 9.407462 8.646964 12.864726 13.392101 8.471986 9.385080 13.419754 13.927234 15.697109 15.243470 15.900760 6.798827 7.313768 8.187235 8.790719 8.723390 0.000000 C17H21I3N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 676.9063100000005 AuxInfo=1/0/N:17,26,15,13,11,10,12,14,25,16,22,23,20,19,21,18,24,3,2,1,9,8,7,4,5,6/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,26.1/rA:47IIIO1OO1O1NNCCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13;s4s8s14;s15;s8;s1s18;s2s18;s9s19;s20;s3s21s22;s5s6s22;s7s9;s25;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s8;s9;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1292670 0.0448772 0.0354285 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= 19110 NPrTT= 94525 LenC2= 14077 LenP2D= 42444. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 305 RedAO= T EigKep= 2.90D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 280 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1103.14427158748 -1101.89188639509 1.252385192387 -1103.01864181060 -1.126755415512 -1103.54002861659 -0.521386805983 -1103.67937553159 -0.139346915002 -1103.72042505691 -0.041049525325 -1103.73155101868 -0.011125961762 -1103.73395126126 -0.002400242585 -1103.73409951114 -0.000148249881 -1103.73414339508 -0.000043883936 -1103.73414706956 -0.000003674481 -1103.73414778869 -0.000000719134 -1103.73414803002 -0.000000241325 -1103.73414813852 -0.000000108502 -1103.73414814587 -0.000000007351 -1103.73414814690 -0.000000001031 -1103.73414814703 -0.000000000133 -1103.73414814703 0.000000000007 -1103.73414814706 -0.000000000036 -1103.73414815 19 1.074584157965e+03 -6.697621492777e+03 2.450639863706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 301879 IEndB= 301879 NGot= 939524096 MDV= 939332188 LenX= 939332188 LenY= 939238722 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. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523317 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 620000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 5.84D+02 9.93D+00. AX will form 144 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.62D+02 1.90D+00. 141 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 9.65D-01 1.05D-01. 140 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.10D-03 2.60D-03. 96 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 3.67D-07 9.69D-05. 19 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 4.96D-11 6.17D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 1.19D-14 8.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 684 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.867 -7.839 325.138 27.615 1.957 183.400 578.568 -4.309 580.151 55.714 -1.209 365.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6814.400S 2017-05-12T21:04:52.000+02:00 -18.82685 -18.78727 -18.74693 -18.74466 -14.05196 -14.05074 -10.06247 -10.01760 -10.01621 -9.99500 -9.99419 -9.99095 -9.98873 -9.98865 -9.96903 -9.91697 -9.91128 -9.89512 -9.89241 -9.88732 -9.88718 -9.88604 -9.87867 -1.03582 -0.96358 -0.96198 -0.95619 -0.88567 -0.87422 -0.81781 -0.74983 -0.73983 -0.73073 -0.71010 -0.68783 -0.67764 -0.67012 -0.66143 -0.65072 -0.62195 -0.61260 -0.58367 -0.58012 -0.55598 -0.54540 -0.53837 -0.52538 -0.51770 -0.51093 -0.48544 -0.47324 -0.46121 -0.44116 -0.43201 -0.42895 -0.42649 -0.41320 -0.41145 -0.40758 -0.39796 -0.38857 -0.38066 -0.37722 -0.37123 -0.36946 -0.35862 -0.35690 -0.35274 -0.35164 -0.34689 -0.34320 -0.33314 -0.33029 -0.32613 -0.32174 -0.30499 -0.30341 -0.29783 -0.29582 -0.29013 -0.28057 -0.28002 -0.27285 -0.26800 -0.26611 -0.25930 -0.25556 -0.25073 -0.24736 -0.24569 -0.23843 -0.22646 -0.22447 -0.21444 -0.21219 -0.11394 -0.08722 -0.08458 -0.07947 -0.07345 -0.06612 -0.03653 -0.03299 0.00371 0.00386 0.02236 0.02917 0.03757 0.03961 0.04354 0.04814 0.05176 0.05920 0.06174 0.08022 0.08623 0.08946 0.09371 0.10433 0.11254 0.11687 0.12212 0.12779 0.13721 0.13779 0.14141 0.14365 0.14771 0.15119 0.15578 0.16211 0.16440 0.16863 0.17482 0.17968 0.18359 0.18524 0.18927 0.19412 0.19547 0.19728 0.20498 0.21019 0.21198 0.21732 0.22204 0.22868 0.23614 0.24068 0.24290 0.24905 0.25371 0.25535 0.25735 0.26061 0.27218 0.27689 0.27909 0.28258 0.28890 0.29585 0.30183 0.30616 0.31063 0.31550 0.31899 0.32171 0.32830 0.34066 0.34664 0.34921 0.35494 0.36043 0.36200 0.36721 0.37219 0.37430 0.37596 0.38295 0.39107 0.39448 0.40690 0.41220 0.42268 0.42487 0.43418 0.43686 0.44696 0.45031 0.45708 0.46415 0.47423 0.48247 0.49067 0.49227 0.49766 0.50455 0.50599 0.51522 0.52205 0.52729 0.53746 0.54181 0.55941 0.56056 0.58071 0.59098 0.60463 0.61497 0.62495 0.62746 0.63886 0.64552 0.66836 0.67247 0.69401 0.70564 0.73378 0.75279 0.76481 0.77864 0.78607 0.79824 0.80314 0.81702 0.82414 0.83036 0.83859 0.84317 0.84987 0.85550 0.87089 0.88124 0.89137 0.90891 0.91410 0.92571 0.93908 0.94519 0.95727 0.96416 0.97781 0.98701 0.99677 1.00886 1.01223 1.02153 1.04829 1.05260 1.05983 1.07063 1.07506 1.08533 1.08671 1.08729 1.10603 1.11164 1.13273 1.13375 1.16404 1.16815 1.17543 1.18842 1.21492 1.22543 1.23937 1.25218 1.30665 1.31231 1.31360 1.35241 1.40327 1.46134 1.50343 1.52472 1.58758 1.63913 1.68297 1.71328 12.95255 13.93441 14.08919 22.25180 22.40625 22.43387 22.47972 22.51301 22.52742 22.54704 22.56823 22.60006 22.60582 22.63575 22.64734 22.66157 22.66477 22.67816 22.68727 22.80495 31.49049 31.51893 41.43298 41.50210 41.54837 41.56345 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 I I I O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.145881 0.162553 0.180813 -0.200245 -0.361038 -0.179336 -0.205714 -0.518793 -0.508546 -0.365734 -0.371916 -0.365669 -0.351943 -0.545869 -0.356318 0.213262 -0.696057 0.827163 -0.758079 -0.799488 0.824936 0.700748 -0.750047 -0.028872 0.227279 -0.768836 0.187942 0.188198 0.191164 0.195238 0.242017 0.208165 0.186299 0.187725 0.217116 0.246787 0.195501 0.196892 0.209735 0.209023 0.216353 0.319417 0.317015 0.260122 0.217995 0.264304 0.392860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 I I I O O O O N N C C C C C C C C C C C C C C C C C 0.145881 0.162553 0.180813 -0.200245 0.031822 -0.179336 -0.205714 -0.199376 -0.191531 0.010406 0.014485 0.084512 0.022081 -0.081966 0.036075 0.213262 -0.060947 0.827163 -0.758079 -0.799488 0.824936 0.700748 -0.750047 -0.028872 0.227279 -0.026416 0.00000 -5.16919073e-01 -3.92915905e-01 -1.74313454e+00 3.92866871e+02 -7.83852671e+00 3.25137933e+02 2.76147132e+01 1.95662215e+00 1.83400232e+02 -2.6357 -0.0009 -0.0005 0.0002 0.9425 4.3581 10.1024 14.6836 29.5351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7911 14.5651 29.5151 35.4656 41.9851 45.1182 46.9137 48.4176 53.2663 53.9118 59.2265 70.6319 83.3808 88.6246 91.9967 94.4710 103.8196 110.3384 125.3257 134.5756 141.3073 153.0891 153.6556 163.3758 180.5500 206.0335 222.4669 230.8893 258.6378 274.0913 293.5134 316.7609 326.4183 358.3183 397.4501 413.6521 417.6162 459.3518 482.2933 500.6549 521.6442 536.2652 555.8037 562.6226 589.1606 608.5080 621.1324 627.5953 651.2173 654.8012 720.3555 722.9846 724.8355 731.2798 751.1474 766.4901 800.4077 827.5589 888.5647 901.3346 911.2343 918.5609 939.5103 982.2690 995.3416 999.5630 1020.6072 1029.7459 1036.8633 1043.6428 1061.9359 1063.8872 1080.1726 1082.6040 1102.6810 1119.2454 1169.1034 1191.0913 1218.2163 1225.1681 1234.0667 1250.6571 1267.4803 1276.3195 1285.1776 1296.0807 1297.9269 1306.4280 1319.7960 1338.2990 1348.9095 1358.4502 1360.0945 1362.6323 1366.2446 1385.4538 1388.8608 1439.1827 1440.6344 1443.0786 1454.9790 1463.4593 1463.7997 1467.8132 1469.8479 1476.0517 1476.7422 1484.4578 1489.4735 1532.0249 1535.0974 1643.1417 1646.7983 1646.9855 2950.0359 2952.5975 2960.9825 2961.9475 2969.9787 2972.1020 2985.7554 2989.6092 2994.4563 2996.9140 3013.0340 3017.0722 3036.2263 3062.1371 3068.5173 3071.2035 3085.2598 3118.3387 3501.8700 3514.4023 3515.6850 7.0879 9.7148 7.0159 3.9001 3.4989 1.5395 4.0458 9.4394 2.1904 3.7040 5.0277 3.4613 7.9319 2.8617 2.2404 7.1768 15.2907 8.5511 9.5329 2.7935 2.0036 3.4517 5.8197 83.1206 5.8785 10.7430 1.1442 6.3765 5.0926 4.5397 6.9205 6.4015 3.7482 7.3554 4.0729 3.6021 8.5537 3.3583 2.5973 2.1438 2.1186 1.8963 2.4480 2.5643 2.3870 3.6708 3.0750 5.9568 7.5433 4.6545 7.6407 1.1683 3.6351 1.2062 3.3947 1.4388 8.1077 1.3106 1.8973 2.3727 2.7235 3.0218 6.7509 2.2687 1.3388 3.1131 7.5052 3.2908 1.7068 3.5736 2.7660 2.9708 2.0902 2.3597 1.6187 2.6486 2.2429 1.6798 2.5725 1.3233 1.3735 2.4787 1.2761 1.2361 1.0602 1.0877 1.1646 8.1946 1.3960 4.5968 1.5989 1.8073 2.5558 2.8113 4.0033 1.2311 1.2181 1.4943 1.2840 1.4073 1.3912 1.0753 1.0687 1.0731 1.0710 1.0428 1.0732 1.0855 1.0950 9.7375 7.5411 6.9567 9.9352 7.1332 1.0590 1.0589 1.0595 1.0592 1.0580 1.0375 1.0877 1.0770 1.0370 1.0951 1.0971 1.1033 1.1043 1.1025 1.1007 1.0992 1.0988 1.0989 1.0639 1.0765 1.0766 0.0004 0.0012 0.0036 0.0029 0.0036 0.0018 0.0052 0.0130 0.0037 0.0063 0.0104 0.0102 0.0325 0.0132 0.0112 0.0377 0.0971 0.0613 0.0882 0.0298 0.0236 0.0477 0.0810 1.3072 0.1129 0.2687 0.0334 0.2003 0.2007 0.2009 0.3513 0.3784 0.2353 0.5564 0.3791 0.3631 0.8789 0.4175 0.3560 0.3166 0.3397 0.3213 0.4456 0.4783 0.4882 0.8008 0.6990 1.3824 1.8848 1.1758 2.3360 0.3598 1.1252 0.3801 1.1285 0.4980 3.0603 0.5288 0.8826 1.1357 1.3324 1.5022 3.5108 1.2897 0.7815 1.8326 4.6061 2.0559 1.0811 2.2933 1.8378 1.9811 1.4369 1.6294 1.1596 1.9548 1.8062 1.4041 2.2493 1.1703 1.2324 2.2843 1.2078 1.1864 1.0318 1.0765 1.1560 8.2405 1.4327 4.8508 1.7141 1.9650 2.7856 3.0755 4.4028 1.3923 1.3844 1.8235 1.5700 1.7267 1.7352 1.3569 1.3491 1.3621 1.3633 1.3387 1.3789 1.4093 1.4313 13.4657 10.4702 11.0663 15.8748 11.4002 5.4299 5.4387 5.4728 5.4751 5.4982 5.3996 5.7130 5.6716 5.4788 5.7951 5.8684 5.9172 5.9980 6.0909 6.1065 6.1088 6.1624 6.2960 7.6871 7.8339 7.8399 0.0909 0.0414 1.1493 0.5886 1.1985 0.8556 0.9703 1.6959 0.5504 2.3049 2.4463 6.4424 3.1348 0.5356 0.1206 0.7165 1.8093 4.0667 0.1021 0.1218 0.4560 1.4136 4.3786 0.2312 3.5126 1.7042 0.0030 1.3937 1.9115 2.0808 2.1317 3.6789 5.4845 1.8117 2.9347 3.8338 2.5058 5.5085 22.7303 28.1523 94.5274 42.9583 59.3301 21.2889 31.0509 21.3832 58.4563 4.4556 14.8177 42.4083 26.7082 6.1892 14.7974 2.5554 23.5937 9.0520 8.2494 0.3268 3.2019 8.5663 12.5596 5.5578 10.6897 28.3260 6.0403 8.2010 24.8278 27.3854 14.6230 22.0267 137.6648 121.5168 3.0766 2.9952 15.1066 7.8195 107.0301 9.5492 126.7510 27.5064 15.0899 21.1708 9.2239 6.3877 1.0913 0.2664 0.9281 47.5491 4.0005 13.9621 6.4317 13.9089 52.6656 80.2434 270.0616 71.8821 11.6019 181.0024 156.0371 230.6736 102.9162 0.0385 0.3626 19.1849 1.5551 12.2831 1.6340 2.7330 28.5555 7.3664 28.4294 54.2312 289.6306 119.4389 4.6988 5.1693 11.6423 26.2758 111.1523 33.4182 10.8964 26.1655 9.1827 6.2017 11.0208 0.3505 66.2850 45.8608 104.0309 54.3977 13.1640 8.2681 42.3792 20.9629 23.6386 53 53 53 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.04 -0.06 -0.06 -0.05 -0.02 -0.02 0.05 0.05 0.01 -0.12 -0.06 -0.10 0.00 0.03 -0.05 0.01 0.04 -0.01 0.00 0.01 0.00 -0.07 -0.04 0.04 0.01 0.00 0.01 0.04 0.01 0.04 0.08 0.04 0.03 -0.02 -0.01 0.03 0.17 0.07 0.00 -0.07 -0.03 0.06 0.21 0.10 0.01 -0.09 -0.05 0.04 0.30 0.14 0.00 -0.04 -0.03 0.02 -0.03 -0.03 -0.03 -0.03 -0.01 0.02 -0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.01 0.01 -0.06 0.00 0.02 0.02 0.01 0.01 0.05 0.02 0.01 -0.04 0.05 0.01 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