Gaussian 09 GINC-KIMIK2020 CBGUSER 000032306 EM64L-G09RevD.01 30-Apr-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 662.8996100000004 0 1 AuxInfo=1/0/N:17,25,24,12,23,16,10,9,22,19,21,11,20,15,13,14,18,2,3,1,8,7,5,6,4/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,22.1,24.1/rA:47IIIOOO1O1NCCCCC3C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s10;s8;s4;s1s13s14;s8;s12;s5s6s11;s2s13;s7s8;s3s14;s19s21;s20;s16;s23;s9;s9;s10;s10;s11;s12;s12;s16;s16;s17;s17;s17;s22;s23;s23;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1086.inp" -scrdir="/scratch/" chk=000032306.chk nprocshared=4 mem=7GB #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 000032306 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 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 5 5 5 0 0 0 0 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 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 4 5 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 21 22 23 23 23 24 24 24 25 25 25 15 19 21 11 14 18 47 18 20 13 16 20 10 11 26 27 12 28 29 18 30 17 31 32 15 19 15 21 24 33 34 35 36 37 22 23 22 38 25 39 40 41 42 43 44 45 46 2.1191 2.0998 2.0926 1.4182 1.3721 1.3573 0.9809 1.2244 1.2337 1.4018 1.4931 1.4379 1.5355 1.533 1.0903 1.0974 1.5273 1.0963 1.097 1.5171 1.1006 1.5217 1.0961 1.0959 1.3948 1.3949 1.3948 1.3947 1.5147 1.0955 1.0955 1.0947 1.0945 1.0948 1.3948 1.526 1.3948 1.0881 1.5211 1.0937 1.0933 1.0909 1.0926 1.0973 1.0951 1.095 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 11 18 13 13 16 10 10 10 11 11 26 9 9 9 12 12 28 4 4 4 9 9 18 10 10 10 17 17 31 8 8 15 4 4 15 1 1 13 8 8 8 24 24 33 12 12 12 35 35 36 5 5 6 2 2 13 7 7 8 3 3 14 19 19 21 20 20 20 25 25 39 16 16 16 41 41 42 23 23 23 44 44 45 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 14 47 16 20 20 11 26 27 26 27 27 12 28 29 28 29 29 9 18 30 18 30 30 17 31 32 31 32 32 15 19 19 15 21 21 13 14 14 24 33 34 33 34 34 35 36 37 36 37 37 6 11 11 13 22 22 8 23 23 14 22 22 21 38 38 25 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.9176 111.8863 120.5379 120.5365 118.9256 116.7625 104.9681 108.6439 109.2393 109.3782 107.4204 114.2518 109.4333 108.926 107.4234 109.6977 106.8473 109.743 109.2157 109.9216 114.0322 107.693 106.1276 111.3594 109.8508 109.7318 109.2701 109.2885 107.2465 120.2759 119.7235 120.0006 120.3551 119.6434 120.0014 120.7379 119.2642 119.9979 111.4879 109.237 108.207 110.5566 109.5019 107.7471 111.0263 110.2236 110.9996 108.0774 108.3308 108.0771 122.8154 112.5612 124.589 122.5358 117.4645 119.9997 123.2942 119.213 117.4738 121.8092 118.1865 120.0042 119.9963 120.0621 119.9416 112.8098 109.292 109.4179 108.3347 108.4335 108.4568 111.8588 112.6508 108.2537 112.7463 104.6986 106.0343 111.0495 111.0541 110.3279 107.9567 108.1862 108.1554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 47 47 16 16 20 20 13 13 13 20 20 20 13 13 16 16 11 11 11 26 26 26 27 27 27 10 10 10 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 9 9 30 30 10 10 10 31 31 31 32 32 32 8 8 19 19 8 8 15 15 4 4 21 21 4 4 15 15 8 8 8 33 33 33 34 34 34 2 2 13 13 7 7 7 8 8 8 3 3 14 14 20 20 20 39 39 39 40 40 40 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 11 11 11 14 14 18 18 13 13 13 13 16 16 16 16 16 16 20 20 20 20 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 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 15 15 15 15 19 19 19 19 15 15 15 15 21 21 21 21 24 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 23 23 23 22 22 22 22 25 25 25 25 25 25 25 25 25 9 18 30 15 21 6 11 15 19 15 19 24 33 34 24 33 34 7 23 7 23 12 28 29 12 28 29 12 28 29 4 18 30 4 18 30 4 18 30 17 31 32 17 31 32 17 31 32 5 6 5 6 5 6 35 36 37 35 36 37 35 36 37 1 14 1 14 2 22 2 22 1 13 1 13 3 22 3 22 41 42 43 41 42 43 41 42 43 21 38 21 38 25 39 40 25 39 40 19 38 19 38 44 45 46 44 45 46 44 45 46 118.5812 -115.7355 0.3181 90.0353 -89.9932 -0.8367 -178.7931 90.0192 -90.0016 -89.9821 89.9971 89.9989 -32.4842 -149.5258 -89.9998 147.517 30.4755 -179.9969 1.6035 0.0018 -178.3977 -173.1608 -52.6836 63.7953 65.7187 -173.804 -57.3251 -48.943 71.5343 -171.9869 156.8311 33.9496 -83.5335 -84.3274 152.7911 35.308 32.9879 -89.8936 152.6233 -179.9691 58.837 -58.8322 58.4405 -62.7534 179.5773 -57.3443 -178.5382 63.7926 143.6942 -34.2195 -93.1374 88.9488 25.2434 -152.6704 -60.4034 179.8684 60.1577 61.129 -58.5992 -178.3098 178.2011 58.4729 -61.2378 -0.0574 179.9791 179.9635 0.0 0.0809 -179.9834 -179.9398 -0.0042 0.0095 179.9735 -179.9619 0.0021 -0.0811 -179.9717 179.8905 0.0 -77.9795 50.251 167.1739 43.7423 171.9728 -71.1042 162.3082 -69.4613 47.4616 179.9451 -0.0339 0.0062 -179.9728 2.1479 122.7297 -118.6472 -179.3848 -58.8029 59.8202 -179.8986 0.0804 -0.0041 179.9749 59.698 -60.4425 179.6456 -61.4298 178.4297 58.5177 -178.9469 60.9127 -58.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18336 NPrTT= 90222 LenC2= 15588 LenP2D= 47499. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 297 RedAO= T EigKep= 3.42D-04 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00106 0.00214 0.00293 0.00351 0.00395 0.00420 0.00467 0.00495 0.00543 0.01099 0.01746 0.01847 0.01919 0.02006 0.02120 0.02137 0.02162 0.02180 0.02224 0.02297 0.02981 0.03138 0.03441 0.03593 0.03643 0.03783 0.04050 0.04125 0.04434 0.04782 0.04846 0.04886 0.05038 0.05345 0.05410 0.05538 0.05572 0.05606 0.05650 0.05667 0.05904 0.06085 0.06829 0.08165 0.08347 0.08413 0.08822 0.09335 0.09888 0.12034 0.12331 0.12338 0.12815 0.12978 0.13618 0.14069 0.14315 0.15608 0.15891 0.15923 0.15948 0.15966 0.15989 0.15998 0.16007 0.16016 0.16024 0.16064 0.17983 0.19761 0.20787 0.21298 0.21837 0.22004 0.22388 0.23255 0.23359 0.24175 0.24334 0.24609 0.24881 0.25019 0.25101 0.25388 0.25726 0.26567 0.27056 0.28464 0.28899 0.29440 0.29989 0.30233 0.30261 0.30658 0.31079 0.31761 0.33476 0.33710 0.33913 0.33972 0.34072 0.34084 0.34139 0.34192 0.34200 0.34225 0.34250 0.34257 0.34272 0.34280 0.34309 0.34318 0.34456 0.34474 0.34516 0.34737 0.35025 0.35044 0.37375 0.39749 0.40928 0.41377 0.44544 0.44976 0.45777 0.46785 0.47825 0.48713 0.50382 0.51077 0.54248 0.58235 0.87444 0.91709 RFO step: Lambda=-1.23173328D-08. 1 2 0.00143499 0.00000080 0.00000043 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A83 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 4.05195 4.05606 4.03769 2.86833 2.63795 2.63355 1.88257 2.35765 2.39091 2.70801 2.83209 2.66473 2.92537 2.89334 2.09281 2.08881 2.92234 2.09306 2.09812 2.89977 2.08881 2.91640 2.09490 2.09616 2.70047 2.69106 2.68809 2.68838 2.91129 2.08723 2.08748 2.09022 2.08849 2.09072 2.66676 2.89826 2.66224 2.06290 2.90765 2.09402 2.09482 2.08417 2.08280 2.09037 2.08423 2.08461 2.08789 2.09542 1.91579 2.07657 2.13930 2.05835 1.95641 1.89822 1.91387 1.89878 1.91078 1.88431 1.95453 1.91438 1.91727 1.90262 1.90473 1.86821 1.99252 1.78679 1.87011 1.96312 1.94311 1.89914 1.96703 1.90347 1.90624 1.91306 1.91323 1.85756 2.10464 2.13374 2.04443 2.13917 2.07878 2.05982 2.07389 2.07178 2.13737 1.99345 1.87432 1.86379 1.93272 1.90643 1.88939 1.93724 1.94300 1.93934 1.88090 1.87980 1.88085 2.14791 1.92692 2.20833 2.11373 2.04803 2.12142 2.09476 2.14792 2.04044 2.09157 2.08119 2.11035 2.09242 2.09719 2.09358 1.95633 1.89962 1.90056 1.92440 1.92818 1.85150 1.95569 1.92470 1.90289 1.90237 1.88960 1.88705 1.93462 1.93680 1.92553 1.86981 1.89742 1.89817 0.54955 2.67595 -1.61045 1.37877 -1.87686 0.06675 -3.08169 1.36797 -1.74342 -1.62716 1.54463 1.86255 -0.28785 -2.31127 -1.41869 2.71409 0.69067 3.07321 -0.05691 0.07662 -3.05350 3.08060 -1.08777 0.96111 0.98037 3.09519 -1.13912 -1.07653 1.03829 3.08717 -3.03141 1.22555 -0.91123 -0.93151 -2.95773 1.18867 1.12394 -0.90228 -3.03906 3.13052 1.00176 -1.02172 1.00892 -1.11983 3.13987 -1.02597 3.12846 1.10498 1.38581 -1.76292 -2.75101 0.38345 -0.58961 2.54485 -1.04584 -3.14106 1.04556 1.07750 -1.01772 -3.11429 3.11034 1.01513 -1.08145 0.01451 -3.10818 3.12740 0.00472 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0.00006 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00006 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00010 0.00007 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00008 -0.00008 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00008 -0.00007 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00004 -0.00005 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00059 -0.00058 -0.00064 -0.00032 -0.00031 0.00008 0.00016 -0.00023 -0.00017 -0.00019 -0.00012 -0.00091 -0.00092 -0.00093 -0.00095 -0.00096 -0.00096 0.00012 0.00013 0.00016 0.00018 -0.00059 -0.00049 -0.00056 -0.00056 -0.00046 -0.00053 -0.00060 -0.00050 -0.00057 0.00005 0.00006 0.00006 0.00002 0.00003 0.00002 0.00006 0.00007 0.00007 0.00018 0.00015 0.00015 0.00015 0.00011 0.00011 0.00017 0.00014 0.00014 0.00048 0.00056 0.00053 0.00061 0.00056 0.00064 -0.00036 -0.00037 -0.00037 -0.00029 -0.00030 -0.00030 -0.00031 -0.00032 -0.00032 0.00029 0.00016 0.00023 0.00010 -0.00002 0.00000 0.00004 0.00007 -0.00034 -0.00021 -0.00034 -0.00021 0.00019 0.00017 0.00020 0.00018 0.00045 0.00039 0.00045 0.00048 0.00042 0.00048 0.00051 0.00045 0.00051 -0.00008 -0.00007 -0.00010 -0.00009 0.00070 0.00075 0.00076 0.00068 0.00074 0.00074 -0.00005 -0.00006 -0.00002 -0.00004 0.00008 0.00009 0.00008 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 4.05200 4.05609 4.03767 2.86820 2.63800 2.63364 1.88257 2.35761 2.39091 2.70802 2.83210 2.66476 2.92540 2.89328 2.09280 2.08880 2.92231 2.09307 2.09813 2.89986 2.08878 2.91640 2.09490 2.09616 2.70048 2.69107 2.68810 2.68837 2.91127 2.08723 2.08747 2.09022 2.08849 2.09072 2.66674 2.89825 2.66225 2.06290 2.90764 2.09399 2.09483 2.08417 2.08281 2.09037 2.08423 2.08460 2.08789 2.09559 1.91578 2.07653 2.13934 2.05835 1.95633 1.89823 1.91390 1.89879 1.91080 1.88433 1.95461 1.91434 1.91725 1.90269 1.90468 1.86818 1.99258 1.78675 1.87006 1.96312 1.94315 1.89912 1.96702 1.90354 1.90621 1.91305 1.91323 1.85755 2.10466 2.13373 2.04442 2.13920 2.07875 2.05981 2.07389 2.07177 2.13738 1.99345 1.87435 1.86373 1.93271 1.90645 1.88941 1.93726 1.94301 1.93931 1.88089 1.87980 1.88086 2.14793 1.92683 2.20840 2.11376 2.04801 2.12142 2.09473 2.14792 2.04047 2.09165 2.08111 2.11035 2.09243 2.09718 2.09358 1.95635 1.89970 1.90049 1.92439 1.92816 1.85150 1.95565 1.92473 1.90292 1.90232 1.88959 1.88707 1.93461 1.93680 1.92554 1.86981 1.89742 1.89818 0.54897 2.67537 -1.61109 1.37845 -1.87717 0.06683 -3.08153 1.36774 -1.74359 -1.62735 1.54450 1.86164 -0.28877 -2.31220 -1.41964 2.71314 0.68970 3.07333 -0.05678 0.07678 -3.05332 3.08001 -1.08825 0.96054 0.97981 3.09473 -1.13965 -1.07713 1.03779 3.08659 -3.03136 1.22561 -0.91117 -0.93149 -2.95770 1.18870 1.12400 -0.90221 -3.03899 3.13070 1.00191 -1.02156 1.00907 -1.11972 3.13999 -1.02580 3.12859 1.10511 1.38629 -1.76236 -2.75048 0.38406 -0.58904 2.54550 -1.04620 -3.14143 1.04519 1.07721 -1.01802 -3.11459 3.11003 1.01481 -1.08177 0.01480 -3.10802 3.12763 0.00482 -0.05812 3.08602 3.11275 -0.02630 -0.07157 3.05127 -3.10031 0.02252 0.06596 -3.06234 3.09871 -0.02959 -1.13617 0.98622 3.05561 0.98233 3.10472 -1.10908 3.06156 -1.09923 0.97016 -3.11938 0.02160 0.01976 -3.12245 -0.03924 2.09416 -2.17797 3.09048 -1.05931 0.95175 -3.11916 0.02305 0.00922 -3.13176 1.02897 -1.04648 3.13164 -1.09031 3.11743 1.01236 -3.13128 1.07646 -1.02860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.006040 0.001435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.117293e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 21 22 23 23 23 24 24 24 25 25 25 15 19 21 11 14 18 47 18 20 13 16 20 10 11 26 27 12 28 29 18 30 17 31 32 15 19 15 21 24 33 34 35 36 37 22 23 22 38 25 39 40 41 42 43 44 45 46 2.1442 2.1464 2.1367 1.5179 1.3959 1.3936 0.9962 1.2476 1.2652 1.433 1.4987 1.4101 1.548 1.5311 1.1075 1.1053 1.5464 1.1076 1.1103 1.5345 1.1054 1.5433 1.1086 1.1092 1.429 1.424 1.4225 1.4226 1.5406 1.1045 1.1046 1.1061 1.1052 1.1064 1.4112 1.5337 1.4088 1.0916 1.5387 1.1081 1.1085 1.1029 1.1022 1.1062 1.1029 1.1031 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 11 18 13 13 16 10 10 10 11 11 26 9 9 9 12 12 28 4 4 4 9 9 18 10 10 10 17 17 31 8 8 15 4 4 15 1 1 13 8 8 8 24 24 33 12 12 12 35 35 36 5 5 6 2 2 13 7 7 8 3 3 14 19 19 21 20 20 20 25 25 39 16 16 16 41 41 42 23 23 23 44 44 45 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 14 47 16 20 20 11 26 27 26 27 27 12 28 29 28 29 29 9 18 30 18 30 30 17 31 32 31 32 32 15 19 19 15 21 21 13 14 14 24 33 34 33 34 34 35 36 37 36 37 37 6 11 11 13 22 22 8 23 23 14 22 22 21 38 38 25 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 120.0588 109.7665 118.9789 122.5731 117.9349 112.0941 108.7599 109.6567 108.792 109.4794 107.9628 111.9865 109.6861 109.8516 109.0123 109.1331 107.0404 114.1629 102.3753 107.1496 112.4783 111.3321 108.8128 112.7025 109.0609 109.2195 109.61 109.6201 106.4306 120.587 122.2543 117.1374 122.5653 119.1052 118.0187 118.825 118.7042 122.4622 114.2163 107.3905 106.787 110.7366 109.2303 108.2542 110.9956 111.3257 111.1162 107.7677 107.7049 107.7649 123.0664 110.4046 126.5278 121.108 117.3434 121.5484 120.0208 123.067 116.9087 119.838 119.2433 120.9143 119.8866 120.16 119.9534 112.0895 108.8403 108.8939 110.2598 110.4765 106.0834 112.0526 110.277 109.0273 108.9978 108.2659 108.1203 110.8453 110.9705 110.325 107.1322 108.7144 108.7572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 47 47 16 16 20 20 13 13 13 20 20 20 13 13 16 16 11 11 11 26 26 26 27 27 27 10 10 10 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 9 9 30 30 10 10 10 31 31 31 32 32 32 8 8 19 19 8 8 15 15 4 4 21 21 4 4 15 15 8 8 8 33 33 33 34 34 34 2 2 13 13 7 7 7 8 8 8 3 3 14 14 20 20 20 39 39 39 40 40 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 11 11 11 14 14 18 18 13 13 13 13 16 16 16 16 16 16 20 20 20 20 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 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 15 15 15 15 19 19 19 19 15 15 15 15 21 21 21 21 24 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 23 23 23 22 22 22 22 25 25 25 25 25 25 25 25 9 18 30 15 21 6 11 15 19 15 19 24 33 34 24 33 34 7 23 7 23 12 28 29 12 28 29 12 28 29 4 18 30 4 18 30 4 18 30 17 31 32 17 31 32 17 31 32 5 6 5 6 5 6 35 36 37 35 36 37 35 36 37 1 14 1 14 2 22 2 22 1 13 1 13 3 22 3 22 41 42 43 41 42 43 41 42 43 21 38 21 38 25 39 40 25 39 40 19 38 19 38 44 45 46 44 45 46 44 45 31.487 153.3206 -92.2721 78.9974 -107.5359 3.8244 -176.5676 78.3792 -99.8906 -93.2296 88.5007 106.7165 -16.4925 -132.4263 -81.2848 155.5061 39.5724 176.0818 -3.2608 4.39 -174.9526 176.5052 -62.3244 55.0673 56.1709 177.3412 -65.267 -61.6805 59.4898 176.8816 -173.6871 70.2191 -52.2097 -53.3714 -169.4652 68.106 64.3973 -51.6966 -174.1254 179.3655 57.3968 -58.5401 57.807 -64.1618 179.9014 -58.784 179.2473 63.3105 79.4011 -101.0078 -157.6212 21.97 -33.7819 145.8092 -59.9222 -179.9693 59.9059 61.7359 -58.3111 -178.4359 178.2095 58.1625 -61.9624 0.8312 -178.0853 179.1869 0.2705 -3.3287 176.8157 178.345 -1.5105 -4.0809 174.8368 -177.6149 1.3028 3.768 -175.4691 177.5319 -1.7051 -65.1234 56.484 175.0475 56.2558 177.8632 -63.5733 175.3856 -63.007 55.5566 -178.7226 1.2412 1.1381 -178.898 -2.2884 119.9433 -124.8319 177.0323 -60.736 54.4889 -178.7122 1.3239 0.5294 -179.4345 58.9507 -59.964 179.4255 -62.4688 178.6165 58.006 -179.4087 61.6766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 662.8996100000004 AuxInfo=1/0/N:17,25,24,12,23,16,10,9,22,19,21,11,20,15,13,14,18,2,3,1,8,7,5,6,4/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,22.1,24.1/rA:47IIIOOO1O1NCCCCC3C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s10;s8;s4;s1s13s14;s8;s12;s5s6s11;s2s13;s7s8;s3s14;s19s21;s20;s16;s23;s9;s9;s10;s10;s11;s12;s12;s16;s16;s17;s17;s17;s22;s23;s23;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.128128 0.000000 6.082382 5.964500 0.000000 3.194036 6.259999 3.229949 0.000000 3.836390 8.335478 6.039049 3.513256 0.000000 3.245688 8.500912 5.821692 2.784602 2.267723 0.000000 4.504087 4.537925 8.347682 6.731054 7.125793 7.544430 0.000000 3.242672 3.266343 6.283188 4.825739 6.237585 6.215004 2.353115 0.000000 5.169238 7.961912 3.421609 2.414619 3.287992 3.312211 8.562396 6.906398 0.000000 6.099079 9.298129 4.801279 3.786273 3.230559 3.688029 9.527371 8.101734 1.535543 0.000000 3.675523 7.017481 3.716562 1.418197 2.392474 2.431042 7.120443 5.538789 1.533047 2.613075 0.000000 7.517295 10.369976 5.245570 4.936820 4.726180 4.967987 10.968298 9.442781 2.572360 1.527277 3.967172 0.000000 3.075301 3.083069 4.881610 3.671638 5.598114 5.524880 3.606236 1.401762 5.718630 7.009208 4.466927 8.270264 0.000000 3.053830 4.888244 3.066135 1.372096 4.249850 3.884027 5.740847 3.699078 3.436180 4.847611 2.378190 6.001958 2.415863 0.000000 2.119097 4.387289 4.373440 2.400524 4.437106 4.151322 4.436400 2.425263 4.565393 5.833328 3.231507 7.126599 1.394807 1.394821 0.000000 3.791804 3.819057 7.157862 5.647088 7.297241 6.901707 2.850649 1.493052 7.921078 9.169596 6.559644 10.482143 2.514156 4.607019 3.362431 0.000000 8.519196 11.672123 6.728696 6.241240 5.275028 5.767164 11.952670 10.608988 3.910584 2.518127 5.128726 1.521676 9.512334 7.327448 8.350697 11.686582 0.000000 3.312540 7.940741 5.202189 2.393593 1.357260 1.224413 7.178864 5.893706 2.558581 2.954125 1.517138 4.404383 5.099875 3.393558 3.781196 6.813705 5.248113 0.000000 4.388610 2.099803 4.336781 4.161693 6.431436 6.455040 4.427655 2.418567 5.960486 7.328172 4.967654 8.440463 1.394860 2.789615 2.415929 3.354836 9.756660 5.910924 0.000000 3.762978 3.791186 7.122563 5.611531 6.264767 6.682835 1.233666 1.437937 7.423158 8.446769 6.018806 9.855670 2.465937 4.567568 3.320302 2.524615 10.893905 6.231919 3.312970 0.000000 4.373470 4.335797 2.092636 2.391849 5.299518 5.121307 6.289344 4.191324 3.825147 5.298314 3.221723 6.234382 2.789573 1.394725 2.415836 5.114474 7.641937 4.521692 2.415859 5.075145 0.000000 4.908670 3.009354 3.013656 3.666032 6.303722 6.286456 5.734117 3.694705 5.147048 6.570693 4.459919 7.515105 2.415921 2.415883 2.789673 4.601464 8.896638 5.670790 1.394810 4.562274 1.394836 0.000000 4.067170 4.142692 6.704008 5.373597 5.547026 6.441336 2.385031 2.533997 6.767009 7.647962 5.456082 9.047124 2.858167 4.412227 3.447326 3.909120 9.996833 5.745137 3.469593 1.526037 4.830778 4.429708 0.000000 5.249473 3.241896 7.646831 6.701751 8.620889 8.266113 3.494439 2.486060 8.942070 10.269609 7.681357 11.512355 3.326048 5.525070 4.454209 1.514737 12.782059 8.118063 3.601645 3.331179 5.695187 4.863966 4.669413 0.000000 5.198098 5.242468 8.026840 6.692904 6.216668 7.426937 2.737630 3.859349 7.839979 8.523804 6.568006 9.935868 4.370291 5.841029 4.908215 5.061846 10.729854 6.691010 4.912797 2.538183 6.257273 5.844944 1.521116 5.725937 0.000000 5.724551 7.592766 2.782983 2.862382 3.990124 4.307913 8.654803 6.978458 1.090285 2.100341 2.154180 2.796002 5.712619 3.526615 4.748657 8.075953 4.173035 3.437673 5.710146 7.469665 3.522617 4.742719 6.710993 8.959987 7.776553 0.000000 5.442486 8.285589 3.337387 2.486321 4.045456 3.441042 9.094128 7.264209 1.097392 2.153964 2.161231 2.727058 6.042171 3.640309 4.852096 8.122538 4.157508 3.051498 6.259557 7.953808 3.990710 5.375042 7.466386 9.113771 8.640435 1.763346 0.000000 5.875825 9.791235 5.573568 3.961726 2.857538 3.068262 9.594628 8.249238 2.163314 1.096296 2.817448 2.130056 7.263009 5.155336 5.990653 9.234415 2.712512 2.584229 7.765595 8.583236 5.842092 7.141021 7.874386 10.439223 8.717491 3.017291 2.556666 0.000000 6.249323 9.217100 5.161670 4.230166 3.028530 4.145685 9.289297 8.067457 2.157308 1.096986 2.891546 2.159946 7.036315 5.093052 5.961700 9.252761 2.739356 3.191928 7.339967 8.234666 5.504940 6.653789 7.273540 10.343789 7.997969 2.393276 3.053227 1.761345 0.000000 3.782754 6.488501 3.802292 2.070361 2.405007 3.219888 6.567554 5.165305 2.141784 3.033796 1.100635 4.414675 4.125138 2.421750 3.099253 6.365679 5.487972 2.107316 4.548393 5.448513 3.087995 4.116762 4.670334 7.430737 5.700706 2.314336 3.013202 3.408671 2.916577 0.000000 7.634507 10.629052 5.264537 4.947651 5.207363 4.961684 11.337871 9.669834 2.816211 2.161225 4.221663 1.096089 8.473599 6.108079 7.280035 10.590078 2.148905 4.635107 8.655333 10.219462 6.357775 7.695754 9.548779 11.614241 10.541891 3.186535 2.524004 2.476370 3.067209 4.880911 0.000000 7.950812 10.119086 4.821270 5.179037 5.326974 5.711084 11.108740 9.539086 2.814273 2.159597 4.287207 1.095937 8.300768 6.071060 7.276808 10.629822 2.149027 5.020126 8.292143 9.954837 6.059277 7.257129 9.085596 11.550532 9.982751 2.599039 3.021403 3.044562 2.515799 4.568978 1.764875 0.000000 3.468712 4.359124 6.817014 5.172583 7.125271 6.403546 3.819915 2.122973 7.545177 8.833048 6.230289 10.094364 2.646926 4.265771 3.139205 1.095463 11.333857 6.464819 3.535568 3.368927 4.867236 4.565318 4.609666 2.158648 5.872091 7.782486 7.612632 8.847758 9.042166 6.218802 10.096983 10.290057 0.000000 3.925900 4.707484 8.089714 6.288762 7.504253 7.152579 2.493110 2.109808 8.530949 9.681276 7.093488 11.056192 3.346077 5.367154 4.029969 1.095453 12.181877 7.135174 4.326398 2.610444 6.027177 5.593141 4.098156 2.145306 5.009665 8.767965 8.773412 9.650659 9.725999 6.893662 11.186988 11.278096 1.769641 0.000000 8.374244 12.077707 7.314034 6.366144 5.074981 5.411887 12.015579 10.732552 4.220838 2.781358 5.255447 2.170053 9.712262 7.548903 8.474349 11.747570 1.094673 5.069724 10.100150 11.009987 8.041793 9.337272 10.181291 12.927984 10.893593 4.722636 4.403218 2.520427 3.096748 5.721357 2.504923 3.067440 11.355914 12.167355 0.000000 9.505277 12.452956 7.231169 7.074537 6.356535 6.723744 12.957925 11.543277 4.722754 3.468868 6.053581 2.159853 10.398300 8.156769 9.252867 12.604071 1.094524 6.260819 10.561783 11.875556 8.364174 9.616080 10.981087 13.657304 11.736863 4.877648 4.819420 3.714325 3.745059 6.437944 2.476620 2.476019 12.221390 13.139914 1.771966 0.000000 8.663953 11.627967 6.999643 6.547749 5.196738 6.108845 11.797014 10.613070 4.218768 2.779052 5.307472 2.169796 9.559938 7.517924 8.470503 11.782511 1.094776 5.424630 9.788022 10.762100 7.805898 8.976398 9.744332 12.869433 10.348844 4.345066 4.707237 3.082235 2.546797 5.454932 3.067285 2.505484 11.527869 12.250451 1.775009 1.772046 0.000000 5.996723 3.050776 3.062104 4.543986 7.195259 7.240445 6.500621 4.572309 5.736354 7.137935 5.271561 7.931010 3.402425 3.401547 3.877746 5.408110 9.328819 6.583117 2.156363 5.372178 2.155104 1.088073 5.183376 5.419845 6.505525 5.165487 5.931724 7.816294 7.203396 4.901738 8.115199 7.533933 5.417629 6.432520 9.868292 9.967137 9.392773 0.000000 4.671363 3.430445 6.150934 5.368387 5.934700 6.843468 3.102329 2.799149 6.654071 7.613837 5.490386 8.920398 2.777769 4.277426 3.547168 4.218703 9.937937 6.051785 2.926395 2.151230 4.375406 3.778679 1.093697 4.720786 2.134624 6.428440 7.351114 7.986299 7.230307 4.637500 9.436713 8.829278 4.901559 4.634129 10.236091 10.868392 9.674446 4.377954 0.000000 3.338238 4.778151 6.236914 4.571588 4.455490 5.421946 3.081467 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0 0 0 0 0 0 0 0 0 0 0 0 0 662.8996100000004 AuxInfo=1/0/N:17,25,24,12,23,16,10,9,22,19,21,11,20,15,13,14,18,2,3,1,8,7,5,6,4/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,22.1,24.1/rA:47IIIOOO1O1NCCCCC3C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s10;s8;s4;s1s13s14;s8;s12;s5s6s11;s2s13;s7s8;s3s14;s19s21;s20;s16;s23;s9;s9;s10;s10;s11;s12;s12;s16;s16;s17;s17;s17;s22;s23;s23;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.201108 0.000000 6.154224 6.086661 0.000000 3.281885 6.380165 3.229067 0.000000 4.925477 9.323679 5.175721 2.948550 0.000000 6.022170 9.063176 4.067759 3.247030 2.322933 0.000000 4.491394 4.655478 8.555273 6.895827 9.224412 9.734818 0.000000 3.256576 3.357727 6.425959 4.955452 7.559922 8.006089 2.318276 0.000000 4.273651 7.026780 4.087271 2.559431 3.730301 2.927405 7.201956 5.781608 0.000000 5.087315 8.286380 5.492210 3.924581 4.193709 3.374484 7.926501 6.855578 1.548037 0.000000 3.593391 7.324736 4.044898 1.517856 2.405824 2.488017 7.320967 5.707598 1.531092 2.554144 0.000000 6.101999 8.383969 6.114096 5.118682 5.704026 4.556663 8.153021 7.321462 2.565230 1.546436 3.928808 0.000000 3.097473 3.129407 4.994421 3.783142 6.583528 6.802650 3.635950 1.433019 4.724401 5.979040 4.663496 6.505610 0.000000 3.090443 4.987648 3.100632 1.395944 4.336775 4.382286 5.862719 3.802411 2.935952 4.419562 2.524907 5.308330 2.499539 0.000000 2.144197 4.450790 4.428308 2.471789 5.172434 5.558891 4.500959 2.485903 3.666307 4.948323 3.331562 5.742972 1.429027 1.422476 0.000000 3.584609 4.122225 7.224120 5.599244 8.023343 8.797176 2.756245 1.498679 6.865215 7.964668 6.507712 8.595958 2.525983 4.596474 3.303478 0.000000 7.184668 9.803610 7.571934 6.457646 6.551182 5.493487 9.174193 8.594330 3.947387 2.572044 5.125595 1.543291 7.899003 6.761307 7.119809 9.845482 0.000000 4.884233 8.566205 4.209146 2.378421 1.393617 1.247617 8.824811 7.131194 2.548617 3.159351 1.534491 4.576036 6.025251 3.663912 4.683620 7.826169 5.574551 0.000000 4.425204 2.146377 4.415040 4.235921 7.177725 7.017124 4.539471 2.501918 5.090275 6.451048 5.221316 6.809897 1.424047 2.842874 2.434433 3.497524 8.285774 6.450560 0.000000 3.816328 3.832455 7.323695 5.808435 8.279546 8.623101 1.265215 1.410113 6.087017 6.921624 6.267352 7.160073 2.493546 4.706436 3.407744 2.492888 8.295408 7.773898 3.391584 0.000000 4.424051 4.403107 2.136653 2.429912 5.252868 4.789079 6.431778 4.290562 3.569742 5.106175 3.516702 5.740132 2.858368 1.422627 2.438969 5.155293 7.268855 4.400451 2.440779 5.213098 0.000000 4.959100 3.062826 3.080744 3.724316 6.621461 6.151346 5.881171 3.793898 4.617680 6.084057 4.769192 6.476844 2.474323 2.463311 2.815259 4.715259 8.010901 5.775784 1.411186 4.683668 1.408795 0.000000 4.251622 4.012328 6.974796 5.702294 8.134872 8.123364 2.463835 2.509614 5.359036 6.046125 5.898372 6.013389 2.881097 4.624811 3.597192 3.886706 7.116031 7.419190 3.483438 1.533693 5.012396 4.534059 0.000000 5.121292 3.888369 8.045966 6.875054 9.413194 10.089321 3.261154 2.552166 8.175414 9.331463 7.888717 9.860764 3.541020 5.766570 4.593104 1.540589 11.144271 9.180204 4.043311 3.284273 6.039757 5.307791 4.685660 0.000000 5.327697 5.186120 8.346137 7.017814 9.226411 9.185920 2.826789 3.841837 6.307115 6.683670 6.991372 6.407090 4.407366 6.047525 5.038422 5.036133 7.252185 8.506492 4.978802 2.548439 6.467100 5.999406 1.538660 5.704226 0.000000 3.788183 6.130609 4.281397 2.753251 4.546296 3.977874 6.183875 4.854957 1.107470 2.173849 2.159439 2.765455 3.873110 2.606793 3.005307 6.047450 4.213467 3.486552 4.284576 5.054335 3.249644 4.037547 4.260203 7.319875 5.230351 0.000000 5.138760 7.020603 3.364806 2.848153 4.081185 2.671696 7.854451 6.289630 1.105348 2.183895 2.166738 2.822715 5.086224 3.151317 4.153957 7.407442 4.250731 2.728881 5.152591 6.671118 3.346579 4.409352 5.883653 8.611110 6.885180 1.789786 0.000000 5.811017 9.171185 5.670353 4.265087 3.838236 2.793171 8.962201 7.792427 2.185951 1.107600 2.821531 2.175827 6.846376 5.013690 5.721145 8.832247 2.792739 2.843559 7.272130 7.950843 5.652351 6.759961 7.126127 10.215728 7.790622 3.091630 2.515268 0.000000 4.622638 8.538443 6.256815 4.165077 4.249696 4.018078 7.557730 6.694417 2.190080 1.110275 2.767902 2.179380 6.006166 4.676927 4.940036 7.719467 2.803425 3.516941 6.701849 6.671979 5.597692 6.538770 5.895829 9.152203 6.423602 2.545168 3.101721 1.783319 0.000000 2.980077 7.675532 5.064478 2.124883 2.485620 3.281877 6.988007 5.589566 2.190283 2.763160 1.105352 4.201040 4.774809 3.023801 3.401413 6.283660 5.214970 2.161113 5.597353 6.060156 4.255446 5.397652 5.804248 7.753100 6.793954 2.568678 3.094980 3.108242 2.514616 0.000000 6.723673 8.331308 5.647893 5.268798 5.969455 4.426871 8.692189 7.692770 2.779903 2.177178 4.223519 1.108571 6.738983 5.413992 6.042585 9.005615 2.181525 4.703522 6.817959 7.619303 5.581468 6.296207 6.432630 10.191758 6.919827 3.068859 2.582379 2.527392 3.091889 4.743283 0.000000 5.740859 7.644816 6.245955 5.199014 6.246294 5.287957 7.250377 6.594174 2.791783 2.179732 4.196045 1.109238 5.899521 5.117278 5.324036 7.932877 2.182153 5.143117 6.221881 6.288842 5.539454 6.072626 5.051174 9.141348 5.347441 2.531172 3.163383 3.090494 2.527503 4.385280 1.776224 0.000000 3.283409 4.499267 6.685654 4.991435 7.331259 8.231133 3.784008 2.110799 6.613475 7.800709 6.045743 8.594633 2.552349 4.116373 2.981066 1.104513 9.885539 7.240369 3.506836 3.354095 4.730716 4.488627 4.582380 2.190512 5.857618 5.931444 7.122201 8.571321 7.592248 5.853878 8.969480 8.054354 0.000000 3.472415 5.077078 8.025084 6.046321 8.215587 9.170494 2.470661 2.102988 7.178515 8.121247 6.783552 8.775930 3.284656 5.194312 3.821718 1.104647 9.910990 8.122264 4.432769 2.604105 5.951034 5.643360 4.065393 2.171335 4.977256 6.367281 7.851240 9.000569 7.728183 6.383703 9.306653 8.097645 1.790125 0.000000 7.747247 10.579027 7.726266 6.704387 6.369231 5.191500 10.102825 9.383054 4.271227 2.838749 5.301047 2.197371 8.599507 7.193969 7.706451 10.586313 1.106096 5.439964 8.961913 9.192652 7.688223 8.557593 8.070952 11.919167 8.295932 4.780891 4.458287 2.606470 3.170913 5.444599 2.545455 3.108146 10.533409 10.670645 0.000000 7.986262 10.051804 8.148660 7.310074 7.598887 6.403008 9.523842 9.082293 4.760827 3.534768 6.060779 2.200847 8.426117 7.473990 7.792755 10.406056 1.105180 6.559390 8.712471 8.668768 7.852370 8.458927 7.370217 11.630184 7.348758 4.889444 4.941609 3.808483 3.817377 6.203009 2.527964 2.527513 10.531348 10.490655 1.786321 0.000000 6.906708 10.047078 8.177986 6.650025 6.629728 5.946559 8.887043 8.502161 4.279907 2.840582 5.279139 2.199096 7.956870 6.973507 7.155055 9.686262 1.106360 5.825879 8.517035 8.119460 7.659576 8.395967 7.015504 11.030951 7.032437 4.454444 4.821525 3.157352 2.618808 5.133348 3.108799 2.549358 9.762626 9.629215 1.786559 1.786503 0.000000 6.050637 3.098993 3.135358 4.598142 7.398153 6.693698 6.664921 4.673735 5.354271 6.795283 5.615723 7.052832 3.459719 3.449745 3.906889 5.556532 8.586653 6.485437 2.175103 5.497024 2.170739 1.091639 5.272816 5.929769 6.664040 4.838505 4.957809 7.417914 7.360200 6.341992 6.720989 6.670926 5.362710 6.541164 9.106470 8.949266 9.072100 0.000000 4.913554 3.204157 6.541085 5.805709 8.424739 8.170813 3.162301 2.791267 5.469499 6.289054 6.121949 6.143916 2.852193 4.598460 3.775695 4.225149 7.346590 7.590160 2.968661 2.162814 4.661550 3.954121 1.108108 4.803000 2.185448 4.373979 5.793168 7.343180 6.329261 6.222162 6.376302 5.192004 4.869045 4.648451 8.281821 7.523563 7.406108 4.523378 0.000000 3.565432 4.539264 6.345332 4.831522 7.126116 7.104311 3.188467 2.748482 4.309938 4.962680 4.869576 5.031057 2.723083 3.900661 2.993427 4.147350 6.165321 6.392254 3.475935 2.163823 4.462418 4.287021 1.108531 5.211254 2.188531 3.223478 4.916621 6.039234 4.798871 4.760681 5.510100 4.129100 4.623476 4.304389 7.080598 6.519491 6.063987 5.130488 1.771257 0.000000 5.575404 3.230511 7.543741 6.805245 9.476911 9.987735 4.025849 2.887812 8.196569 9.462182 7.940774 9.966779 3.496962 5.623968 4.641730 2.205828 11.329639 9.168662 3.616510 3.793866 5.648848 4.773696 5.000664 1.102895 6.145497 7.370000 8.496225 10.314220 9.409563 7.954819 10.180843 9.279218 2.537993 3.103822 12.074329 11.795415 11.322071 5.245266 4.880701 5.510167 0.000000 5.641666 3.899732 8.679899 7.551131 10.126720 10.703863 2.740472 2.795411 8.569505 9.635667 8.444812 10.018447 3.977951 6.384221 5.150934 2.182911 11.246936 9.815184 4.429427 3.043608 6.627154 5.788669 4.412915 1.102169 5.197429 7.629514 9.023635 10.585375 9.432496 8.287594 10.371000 9.207109 3.102125 2.530900 12.092719 11.647944 11.106753 6.361381 4.534293 5.134711 1.795152 0.000000 5.591839 4.910620 8.795966 7.491488 9.864212 10.735036 3.989771 3.484208 8.972262 10.119763 8.542145 10.743764 4.453708 6.496347 5.337515 2.169844 12.004193 9.770789 5.020169 4.204545 6.847013 6.208092 5.672881 1.106176 6.622309 8.171764 9.446122 10.966883 9.881169 8.335102 11.113365 10.059189 2.540418 2.465385 12.752618 12.537939 11.841390 6.831857 5.872540 6.154922 1.790186 1.787951 0.000000 6.119263 5.106882 9.036689 7.878669 10.205630 10.172496 2.758871 4.149180 7.315092 7.756107 7.973537 7.444902 4.899016 6.812124 5.748436 5.198266 8.289635 9.494860 5.340314 2.803651 7.119197 6.467627 2.188991 5.577956 1.102926 6.221999 7.837292 8.862795 7.521091 7.798446 7.900257 6.371708 6.139409 5.151057 9.344079 8.324379 8.087689 7.038471 2.551670 3.107888 6.015348 4.887990 6.477702 0.000000 5.104736 6.040409 8.895464 7.191463 9.161754 9.333710 2.801327 4.129262 6.488860 6.717930 7.055441 6.546431 4.830414 6.363392 5.271279 5.146417 7.251531 8.564936 5.642347 2.813594 6.991553 6.678612 2.190724 5.945398 1.103127 5.469878 7.208384 7.809147 6.280391 6.688779 7.209317 5.529042 5.956759 4.854867 8.286806 7.416230 6.867915 7.445043 3.106757 2.551984 6.547684 5.462246 6.747818 1.774863 0.000000 5.910898 5.637308 8.349097 7.224502 9.339945 9.061435 3.921164 4.676977 6.138454 6.360933 7.037347 5.845299 4.985494 6.313692 5.500928 5.981407 6.600257 8.502327 5.394505 3.504786 6.641711 6.227041 2.183844 6.676614 1.104863 5.095931 6.642369 7.461078 6.186201 6.921988 6.309165 4.745596 6.729591 5.989370 7.674538 6.563819 6.445752 6.811118 2.516165 2.525584 7.023859 6.198056 7.635632 1.794194 1.794838 0.000000 5.899337 10.131910 5.541046 3.763902 0.996213 2.414559 10.207510 8.498457 4.482896 4.846316 3.282042 6.308542 7.480853 5.158076 6.086456 8.932674 7.063428 1.968158 7.992738 9.251539 5.935651 7.331212 9.093855 10.292485 10.191124 5.384512 4.674685 4.300537 4.984777 3.457563 6.482766 6.958446 8.195642 9.148662 6.739384 8.105835 7.199360 8.030094 9.344754 8.083471 10.313218 11.038259 10.719090 11.173249 10.140527 10.273606 0.000000 0.1119302 0.0733630 0.0575505 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= 283 284 284 286 286 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 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= 18336 NPrTT= 90222 LenC2= 15865 LenP2D= 48228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 297 RedAO= T EigKep= 3.78D-04 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 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= 292 292 292 292 292 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1049.02362077219 -1048.49972200141 0.523898770780 -1049.12734624230 -0.627624240884 -1047.73878010038 1.388566141916 -1049.51518528917 -1.776405188783 -1049.49831006764 0.016875221526 -1049.54647240064 -0.048162332996 -1049.57038457316 -0.023912172521 -1049.57126390751 -0.000879334348 -1049.57145091871 -0.000187011203 -1049.57146873469 -0.000017815986 -1049.57147120978 -0.000002475081 -1049.57147133139 -0.000000121614 -1049.57147136015 -0.000000028756 -1049.57147136455 -0.000000004403 -1049.57147136576 -0.000000001212 -1049.57147136594 -0.000000000179 -1049.57147136596 -0.000000000016 -1049.57147136594 0.000000000016 -1049.57147137 19 1.022199598006e+03 -6.745807440207e+03 2.518162797249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 286835 IEndB= 286835 NGot= 939524096 MDV= 939342408 LenX= 939342408 LenY= 939253758 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. 1.08405924e+00 5.03489355e-01 -8.45821038e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 53 53 53 8 8 8 8 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 1 -0.008729024 -0.002913454 0.003511239 -0.005229624 0.009319385 -0.017412647 0.005902491 0.016517681 0.000069138 -0.000226897 0.014537491 0.030134491 -0.000841831 -0.005847957 -0.032247701 0.010441702 -0.009207137 0.035669952 -0.036420649 -0.017901648 0.015554292 -0.021523032 -0.031257785 -0.009373038 0.019147323 -0.002178394 -0.002232881 -0.005457717 -0.007722047 0.005294571 0.015860650 -0.013430714 -0.032379056 -0.004461667 0.001186292 -0.001119669 -0.016441922 -0.008197481 0.002813022 0.007396082 -0.003210218 0.001358826 0.003773799 -0.006531466 0.006082840 0.004535189 -0.003601684 -0.009260702 0.004711214 0.001364245 -0.001006669 0.000488148 0.016387106 0.002505726 0.005052962 0.013335121 -0.004201984 0.029891547 0.021140047 0.001653587 -0.004889362 0.008067553 -0.004764417 -0.001219280 0.013479470 -0.005868043 0.001778053 0.005014634 0.000056432 -0.014899807 -0.000022806 0.019923649 -0.003913824 -0.004220846 -0.001308387 -0.004823144 0.006804413 -0.002288274 -0.001976907 0.001043165 0.006208997 0.001574753 -0.007781037 0.004185078 0.000194592 -0.004664396 -0.006422507 -0.002825846 -0.001671345 -0.005103193 0.000241179 0.004200379 0.006858543 -0.001049560 0.007611074 -0.004193289 0.005947988 0.000689406 0.003432603 0.000393779 -0.006652028 -0.002353307 0.001465536 -0.005858028 0.003872583 0.007289847 0.001863260 -0.001060769 -0.000491742 -0.003535696 -0.006281282 -0.000042848 0.002387746 -0.001116871 0.004229326 0.009307912 -0.001649341 0.009293262 0.002240984 0.003686872 0.000737977 0.006181695 -0.005081131 0.000458040 0.000706142 -0.004280942 -0.005711677 -0.002431848 0.006793836 -0.005237926 -0.000295969 -0.001278709 -0.001825060 -0.004773251 0.001899591 0.005026644 0.000369018 -0.005301078 0.002407260 -0.009846986 0.006020022 0.036420649 0.010222842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.61383753099 -1049.61388170802 -0.000044177038 -1049.61388151414 0.000000193887 -1049.61388182975 -0.000000315616 -1049.61388184259 -0.000000012840 -1049.61388185531 -0.000000012717 -1049.61388185565 -0.000000000339 -1049.61388185581 -0.000000000166 -1049.61388185573 0.000000000085 -1049.61388186 9 1.020666700241e+03 -6.703359056337e+03 2.497864489765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 286835 IEndB= 286835 NGot= 939524096 MDV= 939342408 LenX= 939342408 LenY= 939253758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827543 -18.809214 -18.785708 -18.737004 -14.043238 -10.054206 -10.008074 -10.002566 -9.992478 -9.990699 -9.987480 -9.985472 -9.983430 -9.952009 -9.936323 -9.914267 -9.909794 -9.905276 -9.899956 -9.886936 -9.882882 -9.882520 -1.035652 -0.984622 -0.955209 -0.952206 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0.16287 0.09327 1.17424 0.81435 0.72617 0.68746 0.85995 0.91523 0.93658 0.12378 0.19387 0.23398 1.17424 0.81436 0.72451 0.69574 0.93014 0.91178 0.86583 0.21209 0.19569 0.15264 0.51218 0.26958 0.50814 0.24857 0.51286 0.26535 0.51279 0.29708 0.50988 0.24494 0.51352 0.28099 0.51393 0.29215 0.51515 0.25966 0.51035 0.22879 0.51052 0.27507 0.51096 0.26911 0.51076 0.27873 0.51044 0.21171 0.50803 0.24908 0.50977 0.25494 0.51047 0.26952 0.50808 0.23285 0.50903 0.27465 0.50867 0.25626 0.50911 0.26047 0.51094 0.28201 0.47189 0.14551 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 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 H 0.159109 0.152116 0.176130 -0.285122 -0.393468 -0.213290 -0.260263 -0.246469 -0.402199 -0.360033 -0.091808 -0.350798 0.636701 0.659573 -0.629059 -0.344919 -0.694892 0.184110 -0.550012 0.208610 -0.587375 -0.114852 -0.464688 -0.665606 -0.677007 0.218243 0.243290 0.221790 0.190123 0.245180 0.205497 0.193919 0.225199 0.260856 0.214413 0.219925 0.210504 0.277845 0.242889 0.235288 0.220014 0.259065 0.216318 0.235066 0.230429 0.207053 0.382606 0.00000 9.38411819e-01 1.88104409e-01 1.62853158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3852 0.4781 0.4139 2.4676 -196.5293 -192.1593 -190.0307 -14.9281 -4.6475 -8.3165 -3.6229 0.7471 2.8757 -14.9281 -4.6475 -8.3165 9.4606 -221.5984 -153.6032 10.1354 -71.5555 -0.7221 44.4252 -82.4496 -47.7702 15.6281 -10425.7679 -4214.3356 -3719.9822 -199.4246 -821.7431 136.6698 -445.7807 -544.7578 -473.9930 -2498.4441 -2122.8683 -1413.4598 -358.5836 -275.4049 -25.2056 0 -1049.6138819 5.051E-9 8.911E-6 -2.6935205,0.5554722,2.1380483,-11.0986606,-3.4553176,-6.1830965 C01 [X(C17H22I3N1O4)] 0.9384118 0.1881044 0.1628532 @ 0.000004474 0.000003106 0.000001264 0.000001492 0.000003055 -0.000008944 -0.000004335 0.000010994 -0.000009554 0.000032203 -0.000014395 0.000005656 -0.000008848 -0.000009503 0.000015680 -0.000012595 -0.000007826 0.000004985 0.000001799 0.000002027 0.000004817 -0.000008701 0.000009352 0.000002753 -0.000008102 0.000002556 0.000015741 0.000001775 -0.000002681 -0.000007338 -0.000034299 -0.000003109 -0.000024939 -0.000000157 -0.000011334 0.000008980 0.000000192 0.000000779 -0.000001418 -0.000019898 0.000015670 -0.000010467 -0.000001141 0.000005470 0.000002653 -0.000002829 0.000007426 0.000004629 0.000000709 -0.000008346 0.000004104 0.000032548 0.000037385 -0.000011016 0.000004954 0.000006728 -0.000003404 0.000006350 -0.000011887 -0.000007531 0.000012911 -0.000011178 -0.000001296 -0.000003347 0.000006951 -0.000010480 -0.000009797 0.000005092 -0.000005575 0.000003866 -0.000001234 0.000002246 0.000002866 -0.000005054 0.000003075 0.000004173 0.000000505 0.000001379 0.000001351 -0.000003041 0.000001212 -0.000000394 -0.000002159 0.000007463 -0.000000906 -0.000005501 0.000004524 -0.000003997 0.000008211 0.000010648 0.000002088 -0.000006652 -0.000001698 0.000000049 -0.000004971 0.000002227 -0.000002562 0.000003779 0.000000185 -0.000001054 0.000006831 -0.000003964 0.000001820 -0.000007544 0.000003613 0.000001083 -0.000012078 0.000003975 -0.000000657 -0.000008293 0.000009608 0.000002254 0.000002344 -0.000009331 0.000006478 -0.000009294 -0.000002886 0.000002166 -0.000006011 0.000002169 0.000001403 0.000007115 -0.000008935 -0.000001788 0.000004918 -0.000004241 -0.000001328 0.000011050 -0.000000187 0.000000379 -0.000006234 -0.000000094 -0.000000388 -0.000005055 0.000004182 0.000001253 -0.000007705 0.000000405 -0.000003515 0.000009741 0.000005127 662.8996100000004 AuxInfo=1/0/N:17,25,24,12,23,16,10,9,22,19,21,11,20,15,13,14,18,2,3,1,8,7,5,6,4/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,22.1,24.1/rA:47IIIOOO1O1NCCCCC3C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s10;s8;s4;s1s13s14;s8;s12;s5s6s11;s2s13;s7s8;s3s14;s19s21;s20;s16;s23;s9;s9;s10;s10;s11;s12;s12;s16;s16;s17;s17;s17;s22;s23;s23;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000032306 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H22I3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 662.8996100000004 0 1 AuxInfo=1/0/N:17,25,24,12,23,16,10,9,22,19,21,11,20,15,13,14,18,2,3,1,8,7,5,6,4/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,22.1,24.1/rA:47IIIOOO1O1NCCCCC3C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s10;s8;s4;s1s13s14;s8;s12;s5s6s11;s2s13;s7s8;s3s14;s19s21;s20;s16;s23;s9;s9;s10;s10;s11;s12;s12;s16;s16;s17;s17;s17;s22;s23;s23;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22532.inp" -scrdir="/scratch/" chk=000032306-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 000032306 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 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 5 5 5 0 0 0 0 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 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| 0.000569 0.000109 0.104923 0.025191 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.145542e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2135.2140206989 297 673 297 92 92 IExCor= 1009 DFT=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 0 662.8996100000004 AuxInfo=1/0/N:17,25,24,12,23,16,10,9,22,19,21,11,20,15,13,14,18,2,3,1,8,7,5,6,4/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,22.1,24.1/rA:47IIIOOO1O1NCCCCC3C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s10;s8;s4;s1s13s14;s8;s12;s5s6s11;s2s13;s7s8;s3s14;s19s21;s20;s16;s23;s9;s9;s10;s10;s11;s12;s12;s16;s16;s17;s17;s17;s22;s23;s23;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.201107 0.000000 6.154224 6.086661 0.000000 3.281885 6.380165 3.229068 0.000000 4.925478 9.323679 5.175721 2.948550 0.000000 6.022170 9.063175 4.067759 3.247029 2.322933 0.000000 4.491394 4.655478 8.555273 6.895827 9.224412 9.734818 0.000000 3.256576 3.357727 6.425959 4.955452 7.559923 8.006089 2.318276 0.000000 4.273651 7.026779 4.087271 2.559431 3.730302 2.927405 7.201956 5.781608 0.000000 5.087315 8.286380 5.492210 3.924580 4.193709 3.374485 7.926501 6.855578 1.548037 0.000000 3.593391 7.324735 4.044898 1.517856 2.405825 2.488017 7.320967 5.707599 1.531092 2.554143 0.000000 6.101998 8.383968 6.114096 5.118682 5.704026 4.556663 8.153021 7.321462 2.565229 1.546435 3.928807 0.000000 3.097473 3.129407 4.994421 3.783142 6.583528 6.802649 3.635950 1.433020 4.724401 5.979040 4.663496 6.505609 0.000000 3.090444 4.987647 3.100632 1.395944 4.336775 4.382285 5.862719 3.802411 2.935952 4.419562 2.524907 5.308330 2.499539 0.000000 2.144197 4.450789 4.428308 2.471789 5.172434 5.558891 4.500959 2.485904 3.666306 4.948322 3.331562 5.742971 1.429027 1.422476 0.000000 3.584609 4.122225 7.224120 5.599244 8.023343 8.797176 2.756245 1.498679 6.865215 7.964667 6.507712 8.595957 2.525983 4.596475 3.303478 0.000000 7.184669 9.803610 7.571933 6.457645 6.551182 5.493487 9.174193 8.594330 3.947387 2.572044 5.125595 1.543291 7.899003 6.761308 7.119809 9.845482 0.000000 4.884233 8.566204 4.209145 2.378420 1.393617 1.247617 8.824811 7.131194 2.548618 3.159352 1.534491 4.576037 6.025251 3.663912 4.683620 7.826168 5.574552 0.000000 4.425204 2.146376 4.415040 4.235922 7.177725 7.017124 4.539471 2.501918 5.090276 6.451048 5.221317 6.809897 1.424047 2.842874 2.434433 3.497524 8.285774 6.450560 0.000000 3.816327 3.832455 7.323695 5.808435 8.279546 8.623100 1.265216 1.410112 6.087016 6.921623 6.267351 7.160072 2.493546 4.706435 3.407744 2.492888 8.295408 7.773897 3.391584 0.000000 4.424051 4.403107 2.136653 2.429913 5.252868 4.789079 6.431779 4.290563 3.569742 5.106175 3.516703 5.740132 2.858368 1.422627 2.438969 5.155293 7.268855 4.400451 2.440779 5.213097 0.000000 4.959100 3.062826 3.080744 3.724316 6.621461 6.151345 5.881171 3.793898 4.617680 6.084057 4.769191 6.476843 2.474322 2.463310 2.815258 4.715259 8.010901 5.775783 1.411186 4.683668 1.408795 0.000000 4.251621 4.012328 6.974795 5.702293 8.134872 8.123363 2.463835 2.509614 5.359035 6.046125 5.898372 6.013389 2.881096 4.624810 3.597192 3.886706 7.116031 7.419189 3.483438 1.533693 5.012395 4.534059 0.000000 5.121292 3.888369 8.045967 6.875054 9.413195 10.089321 3.261154 2.552167 8.175415 9.331463 7.888718 9.860764 3.541020 5.766570 4.593104 1.540590 11.144272 9.180204 4.043311 3.284273 6.039757 5.307791 4.685661 0.000000 5.327696 5.186120 8.346136 7.017813 9.226411 9.185920 2.826790 3.841836 6.307114 6.683669 6.991371 6.407090 4.407365 6.047525 5.038422 5.036133 7.252185 8.506491 4.978802 2.548439 6.467100 5.999406 1.538660 5.704226 0.000000 3.788183 6.130609 4.281397 2.753251 4.546296 3.977874 6.183875 4.854957 1.107469 2.173849 2.159438 2.765454 3.873111 2.606793 3.005307 6.047451 4.213467 3.486551 4.284576 5.054335 3.249645 4.037547 4.260203 7.319876 5.230351 0.000000 5.138759 7.020602 3.364806 2.848152 4.081186 2.671696 7.854450 6.289630 1.105348 2.183895 2.166738 2.822715 5.086224 3.151316 4.153956 7.407442 4.250731 2.728881 5.152591 6.671116 3.346578 4.409351 5.883652 8.611110 6.885179 1.789785 0.000000 5.811016 9.171184 5.670353 4.265087 3.838236 2.793171 8.962201 7.792426 2.185951 1.107600 2.821530 2.175827 6.846376 5.013690 5.721144 8.832247 2.792739 2.843560 7.272130 7.950842 5.652351 6.759960 7.126127 10.215728 7.790621 3.091629 2.515268 0.000000 4.622638 8.538442 6.256815 4.165076 4.249696 4.018077 7.557730 6.694417 2.190080 1.110275 2.767901 2.179379 6.006166 4.676927 4.940036 7.719467 2.803425 3.516941 6.701850 6.671979 5.597692 6.538770 5.895829 9.152203 6.423602 2.545167 3.101721 1.783319 0.000000 2.980077 7.675532 5.064478 2.124882 2.485621 3.281877 6.988008 5.589566 2.190284 2.763161 1.105351 4.201040 4.774810 3.023802 3.401413 6.283660 5.214970 2.161113 5.597354 6.060156 4.255447 5.397652 5.804247 7.753101 6.793953 2.568678 3.094980 3.108242 2.514616 0.000000 6.723673 8.331307 5.647893 5.268798 5.969456 4.426871 8.692189 7.692770 2.779903 2.177178 4.223520 1.108572 6.738983 5.413992 6.042585 9.005615 2.181525 4.703522 6.817959 7.619303 5.581469 6.296207 6.432630 10.191758 6.919826 3.068860 2.582380 2.527392 3.091890 4.743284 0.000000 5.740858 7.644816 6.245954 5.199013 6.246294 5.287957 7.250377 6.594173 2.791783 2.179731 4.196044 1.109238 5.899520 5.117277 5.324036 7.932877 2.182154 5.143117 6.221881 6.288842 5.539454 6.072626 5.051173 9.141348 5.347440 2.531172 3.163382 3.090494 2.527503 4.385280 1.776224 0.000000 3.283408 4.499267 6.685654 4.991435 7.331259 8.231132 3.784008 2.110800 6.613475 7.800708 6.045743 8.594632 2.552350 4.116373 2.981067 1.104513 9.885539 7.240368 3.506836 3.354095 4.730717 4.488626 4.582379 2.190512 5.857617 5.931444 7.122201 8.571321 7.592248 5.853878 8.969480 8.054353 0.000000 3.472415 5.077077 8.025085 6.046321 8.215588 9.170495 2.470660 2.102988 7.178515 8.121247 6.783552 8.775929 3.284656 5.194313 3.821719 1.104647 9.910991 8.122265 4.432769 2.604105 5.951035 5.643359 4.065393 2.171335 4.977256 6.367282 7.851239 9.000569 7.728183 6.383703 9.306653 8.097645 1.790124 0.000000 7.747246 10.579026 7.726265 6.704386 6.369231 5.191500 10.102826 9.383053 4.271227 2.838749 5.301046 2.197371 8.599507 7.193968 7.706451 10.586313 1.106096 5.439965 8.961914 9.192652 7.688223 8.557592 8.070952 11.919167 8.295932 4.780890 4.458287 2.606469 3.170913 5.444599 2.545455 3.108146 10.533408 10.670646 0.000000 7.986262 10.051804 8.148660 7.310074 7.598887 6.403007 9.523843 9.082292 4.760826 3.534767 6.060779 2.200847 8.426117 7.473990 7.792754 10.406056 1.105180 6.559390 8.712471 8.668768 7.852369 8.458927 7.370217 11.630184 7.348758 4.889443 4.941609 3.808482 3.817376 6.203009 2.527964 2.527513 10.531348 10.490655 1.786321 0.000000 6.906708 10.047078 8.177986 6.650025 6.629729 5.946560 8.887043 8.502161 4.279907 2.840582 5.279139 2.199096 7.956870 6.973507 7.155055 9.686262 1.106360 5.825880 8.517035 8.119459 7.659577 8.395967 7.015504 11.030952 7.032437 4.454444 4.821525 3.157352 2.618808 5.133349 3.108800 2.549358 9.762626 9.629215 1.786559 1.786503 0.000000 6.050637 3.098992 3.135358 4.598143 7.398153 6.693698 6.664921 4.673735 5.354271 6.795282 5.615723 7.052832 3.459719 3.449745 3.906889 5.556532 8.586654 6.485437 2.175103 5.497023 2.170739 1.091639 5.272815 5.929768 6.664039 4.838505 4.957809 7.417914 7.360200 6.341992 6.720989 6.670926 5.362710 6.541163 9.106470 8.949266 9.072100 0.000000 4.913554 3.204157 6.541085 5.805709 8.424740 8.170813 3.162302 2.791267 5.469499 6.289054 6.121949 6.143916 2.852193 4.598460 3.775695 4.225149 7.346590 7.590160 2.968662 2.162814 4.661550 3.954121 1.108109 4.803000 2.185448 4.373979 5.793168 7.343179 6.329261 6.222163 6.376302 5.192004 4.869045 4.648451 8.281821 7.523563 7.406108 4.523378 0.000000 3.565432 4.539264 6.345332 4.831522 7.126117 7.104311 3.188467 2.748482 4.309938 4.962680 4.869576 5.031057 2.723083 3.900662 2.993427 4.147350 6.165322 6.392254 3.475936 2.163822 4.462419 4.287021 1.108530 5.211254 2.188530 3.223479 4.916621 6.039234 4.798871 4.760681 5.510101 4.129100 4.623475 4.304388 7.080599 6.519491 6.063987 5.130488 1.771257 0.000000 5.575404 3.230511 7.543741 6.805245 9.476911 9.987735 4.025848 2.887812 8.196569 9.462182 7.940774 9.966779 3.496962 5.623968 4.641730 2.205828 11.329639 9.168662 3.616510 3.793865 5.648849 4.773696 5.000664 1.102895 6.145496 7.370000 8.496224 10.314219 9.409563 7.954819 10.180843 9.279218 2.537993 3.103821 12.074329 11.795415 11.322071 5.245266 4.880701 5.510166 0.000000 5.641666 3.899732 8.679899 7.551131 10.126721 10.703863 2.740473 2.795411 8.569505 9.635667 8.444812 10.018447 3.977951 6.384221 5.150934 2.182911 11.246936 9.815184 4.429427 3.043609 6.627154 5.788669 4.412916 1.102168 5.197430 7.629515 9.023635 10.585375 9.432496 8.287594 10.371001 9.207109 3.102125 2.530900 12.092720 11.647945 11.106753 6.361381 4.534294 5.134711 1.795151 0.000000 5.591839 4.910619 8.795966 7.491488 9.864212 10.735035 3.989771 3.484208 8.972262 10.119762 8.542145 10.743763 4.453708 6.496346 5.337515 2.169844 12.004192 9.770788 5.020168 4.204544 6.847013 6.208092 5.672880 1.106175 6.622309 8.171764 9.446121 10.966883 9.881169 8.335102 11.113365 10.059188 2.540417 2.465384 12.752618 12.537939 11.841390 6.831856 5.872540 6.154921 1.790185 1.787951 0.000000 6.119263 5.106881 9.036689 7.878669 10.205630 10.172496 2.758870 4.149179 7.315092 7.756106 7.973537 7.444902 4.899015 6.812124 5.748436 5.198266 8.289636 9.494860 5.340314 2.803651 7.119197 6.467626 2.188992 5.577957 1.102927 6.222000 7.837291 8.862795 7.521091 7.798446 7.900257 6.371708 6.139409 5.151057 9.344079 8.324380 8.087690 7.038471 2.551670 3.107887 6.015347 4.887990 6.477702 0.000000 5.104736 6.040409 8.895464 7.191462 9.161755 9.333710 2.801328 4.129261 6.488860 6.717930 7.055442 6.546431 4.830414 6.363392 5.271279 5.146417 7.251531 8.564936 5.642347 2.813594 6.991553 6.678612 2.190725 5.945399 1.103126 5.469878 7.208383 7.809147 6.280391 6.688780 7.209317 5.529042 5.956759 4.854867 8.286807 7.416230 6.867915 7.445042 3.106757 2.551983 6.547683 5.462247 6.747818 1.774863 0.000000 5.910898 5.637308 8.349097 7.224502 9.339946 9.061435 3.921165 4.676977 6.138454 6.360933 7.037347 5.845298 4.985494 6.313692 5.500928 5.981407 6.600258 8.502328 5.394505 3.504786 6.641712 6.227041 2.183844 6.676614 1.104863 5.095931 6.642368 7.461078 6.186201 6.921988 6.309165 4.745596 6.729591 5.989370 7.674539 6.563820 6.445753 6.811118 2.516165 2.525584 7.023859 6.198057 7.635632 1.794195 1.794838 0.000000 5.899337 10.131909 5.541046 3.763903 0.996212 2.414559 10.207510 8.498457 4.482896 4.846316 3.282042 6.308541 7.480854 5.158076 6.086456 8.932674 7.063427 1.968158 7.992738 9.251539 5.935651 7.331212 9.093854 10.292485 10.191124 5.384512 4.674685 4.300537 4.984777 3.457562 6.482766 6.958445 8.195642 9.148662 6.739384 8.105834 7.199360 8.030095 9.344755 8.083472 10.313219 11.038259 10.719090 11.173249 10.140527 10.273607 0.000000 C17H22I3NO4 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 0 662.8996100000004 AuxInfo=1/0/N:17,25,24,12,23,16,10,9,22,19,21,11,20,15,13,14,18,2,3,1,8,7,5,6,4/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,22.1,24.1/rA:47IIIOOO1O1NCCCCC3C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s10;s8;s4;s1s13s14;s8;s12;s5s6s11;s2s13;s7s8;s3s14;s19s21;s20;s16;s23;s9;s9;s10;s10;s11;s12;s12;s16;s16;s17;s17;s17;s22;s23;s23;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1119302 0.0733630 0.0575506 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= 18336 NPrTT= 90222 LenC2= 15865 LenP2D= 48228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 297 RedAO= T EigKep= 3.78D-04 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 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= 292 292 292 292 292 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1049.09666361587 -1048.49250917203 0.604154443836 -1049.18814078181 -0.695631609773 -1049.31903452199 -0.130893740180 -1049.56140744499 -0.242372923006 -1049.59965319435 -0.038245749360 -1049.61039152699 -0.010738332639 -1049.61325833590 -0.002866808911 -1049.61347974071 -0.000221404804 -1049.61360788818 -0.000128147471 -1049.61362725514 -0.000019366962 -1049.61363002210 -0.000002766958 -1049.61363025948 -0.000000237376 -1049.61363028517 -0.000000025690 -1049.61363029023 -0.000000005069 -1049.61363029049 -0.000000000257 -1049.61363029060 -0.000000000105 -1049.61363029058 0.000000000014 -1049.61363029 18 1.020667035248e+03 -6.703359991198e+03 2.497865304961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 287323 IEndB= 287323 NGot= 939524096 MDV= 939341920 LenX= 939341920 LenY= 939253270 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= 939523325 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= 760000000 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= 1.89D-14 1.00D-09 XBig12= 5.91D+02 9.38D+00. AX will form 144 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.46D+02 1.75D+00. 141 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 8.08D-01 1.25D-01. 141 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 4.94D-04 1.64D-03. 97 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 8.75D-08 2.22D-05. 12 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 8.48D-12 2.99D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 3.20D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 679 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.303 -15.341 295.641 17.731 19.952 207.714 593.588 -52.402 557.863 52.199 80.704 326.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9307.300S Mon May 1 03:12:36 2017 -18.82756 -18.80920 -18.78572 -18.73700 -14.04322 -10.05421 -10.00807 -10.00256 -9.99247 -9.99070 -9.98747 -9.98547 -9.98342 -9.95200 -9.93633 -9.91426 -9.90979 -9.90527 -9.89996 -9.88694 -9.88288 -9.88253 -1.03566 -0.98462 -0.95522 -0.95220 -0.87694 -0.81751 -0.75668 -0.73739 -0.73044 -0.71047 -0.70445 -0.68125 -0.66268 -0.65917 -0.65089 -0.63971 -0.59894 -0.59341 -0.57665 -0.56861 -0.55292 -0.54674 -0.52857 -0.51465 -0.49232 -0.47627 -0.47009 -0.45504 -0.43846 -0.43199 -0.42548 -0.42183 -0.41305 -0.40866 -0.40213 -0.39530 -0.39169 -0.38475 -0.38109 -0.37007 -0.36696 -0.35738 -0.35325 -0.34950 -0.34355 -0.33982 -0.33590 -0.33216 -0.32938 -0.32299 -0.31698 -0.31350 -0.30661 -0.30367 -0.30030 -0.29799 -0.29479 -0.29253 -0.28705 -0.28402 -0.26596 -0.25628 -0.25337 -0.25010 -0.24816 -0.23806 -0.23496 -0.22781 -0.21710 -0.20454 -0.11236 -0.09054 -0.08561 -0.07327 -0.07016 -0.06889 -0.02902 0.01318 0.01423 0.02463 0.02893 0.03232 0.03672 0.03938 0.04375 0.04456 0.05120 0.05928 0.06378 0.08072 0.09581 0.09757 0.10401 0.10961 0.11100 0.12155 0.12306 0.13037 0.13319 0.13709 0.14317 0.14628 0.14920 0.15744 0.15887 0.16294 0.16609 0.16869 0.17050 0.17248 0.17591 0.17974 0.18296 0.18719 0.18778 0.19121 0.19239 0.19772 0.20033 0.20349 0.20857 0.21774 0.22616 0.23543 0.24082 0.24851 0.25615 0.25947 0.26893 0.26987 0.27233 0.27613 0.27969 0.28114 0.28482 0.29215 0.30089 0.30388 0.30895 0.31113 0.31747 0.32671 0.33381 0.33850 0.34281 0.34935 0.35179 0.35342 0.36756 0.37195 0.38019 0.38465 0.38770 0.39133 0.39983 0.40517 0.41578 0.42316 0.42905 0.43090 0.43590 0.43879 0.44786 0.45365 0.45600 0.46285 0.46984 0.47530 0.48553 0.49012 0.50027 0.51114 0.51522 0.52001 0.52797 0.53572 0.56629 0.57240 0.58390 0.58958 0.59615 0.61376 0.62568 0.65513 0.65781 0.66857 0.69810 0.69954 0.71594 0.74077 0.75856 0.78225 0.79715 0.80460 0.80883 0.81301 0.82521 0.83385 0.85192 0.85982 0.87288 0.87446 0.88539 0.89169 0.90256 0.90915 0.91810 0.94455 0.96401 0.96751 0.97488 0.97873 0.99043 1.00677 1.03020 1.03590 1.05026 1.06055 1.07411 1.07776 1.08509 1.08888 1.09536 1.10585 1.10667 1.11493 1.12325 1.13104 1.15080 1.16588 1.17607 1.18780 1.18890 1.19471 1.22495 1.24484 1.25296 1.27320 1.29821 1.31228 1.33783 1.36681 1.38814 1.39238 1.46044 1.54123 1.60145 1.70310 1.73038 1.80714 12.87036 13.89403 14.23638 22.25722 22.38384 22.44112 22.49973 22.51609 22.53564 22.55361 22.57657 22.59022 22.61634 22.63337 22.64995 22.65383 22.65604 22.66923 22.67611 22.77023 31.55667 41.44559 41.52797 41.56040 41.56855 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 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 H 0.159192 0.152202 0.176137 -0.285332 -0.393470 -0.213313 -0.260222 -0.246524 -0.402184 -0.360119 -0.091396 -0.350790 0.637004 0.659613 -0.628982 -0.345113 -0.694938 0.183996 -0.550409 0.208696 -0.587459 -0.114875 -0.464721 -0.665505 -0.677080 0.218223 0.243234 0.221808 0.190126 0.245128 0.205498 0.193915 0.225232 0.260901 0.214433 0.219941 0.210520 0.277825 0.242931 0.235290 0.219989 0.259054 0.216321 0.235088 0.230450 0.207064 0.382623 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 I I I O O O O N C C C C C C C C C C C C C C C C C 0.159192 0.152202 0.176137 -0.285332 -0.010846 -0.213313 -0.260222 -0.246524 0.059273 0.051814 0.153732 0.048624 0.637004 0.659613 -0.628982 0.141020 -0.050045 0.183996 -0.550409 0.208696 -0.587459 0.162950 0.013500 0.029860 -0.004478 0.00000 -9.38429567e-01 1.85029398e-01 1.65950600e-01 3.56302739e+02 -1.53411620e+01 2.95640918e+02 1.77314222e+01 1.99521762e+01 2.07713737e+02 -15.9812 -8.9900 -5.2122 0.0003 0.0004 0.0005 3.3933 16.5616 19.2578 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 -15.0711 15.9806 19.0557 25.2943 30.6721 31.9155 43.7694 47.2377 61.6041 70.0776 77.8009 81.6996 85.0870 92.9794 94.9706 112.0017 115.6006 123.1065 132.3076 141.8307 163.1477 183.7896 196.9293 201.9072 219.6712 229.8700 237.0900 243.7266 251.5419 269.0350 285.0989 329.1389 332.0138 363.6322 382.0125 422.9300 440.7873 468.8558 485.8219 510.6694 525.2497 533.6441 561.4492 582.9324 599.6959 633.7345 649.0167 678.3875 700.7712 723.0693 732.7234 750.1491 764.8526 772.6405 802.2735 820.9018 836.5983 875.3630 875.7471 890.4946 909.9144 949.5615 996.0347 1011.8327 1019.4658 1025.3819 1045.3796 1052.0313 1065.2499 1075.5613 1079.8930 1087.8501 1104.5353 1110.7933 1143.6044 1149.6828 1194.0252 1211.5042 1235.2317 1241.1888 1248.9952 1255.4976 1257.4326 1279.4759 1285.2940 1294.6271 1297.5398 1312.1608 1330.3477 1337.2178 1355.2516 1358.6520 1368.8687 1373.2551 1386.3352 1391.5679 1394.9362 1400.8420 1438.8565 1448.3745 1451.4403 1466.5752 1467.6155 1468.3907 1476.3926 1479.0150 1479.4433 1483.3229 1487.7902 1500.8361 1526.7399 1604.5891 1666.3581 2962.4569 2970.7766 2975.3135 2976.7971 2991.1020 2991.4546 2997.9383 3009.4544 3010.8305 3026.5281 3027.6983 3034.8132 3066.4837 3070.9782 3073.1951 3076.0788 3086.4886 3093.9565 3104.8680 3114.1312 3182.7644 3509.7712 5.5758 5.8993 5.3906 6.0580 2.8632 6.7425 4.3931 4.4555 2.3204 3.5449 3.6125 15.4429 4.2099 4.2108 13.6234 3.2622 3.1037 3.0773 4.5187 5.5535 96.4974 2.2710 1.5411 2.2135 5.1960 3.6140 1.3740 1.8066 2.3633 4.2181 5.0728 4.2054 5.1651 4.3148 4.8509 6.0912 4.3805 7.8641 4.1433 4.1744 3.6303 3.5730 3.1864 3.6979 4.4072 1.8588 4.0133 7.6894 4.8358 3.9799 1.2399 4.0410 1.5160 1.7407 1.3784 5.0178 1.7757 2.6453 1.5051 2.6594 2.4986 1.3552 2.6467 4.1619 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