Gaussian 09 GINC-KIMIK2029 CBGUSER 000227194 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.13609999999989 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,17,18,11,12,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:46OOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s2s9;s3s10;s11;s12;s13;s14;s4s15;s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s3;s17;s17;s18;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24691.inp" -scrdir="/scratch/" chk=000227194.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227194 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 16 16 16 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 6 38 11 39 12 40 17 45 18 46 7 8 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 14 29 15 30 31 16 32 33 17 34 35 18 36 37 41 42 43 44 1.4257 0.972 1.4258 0.9725 1.4289 0.9719 1.4208 0.9723 1.4208 0.9724 1.5345 1.5346 1.097 1.5353 1.0974 1.0961 1.5362 1.0963 1.0964 1.5345 1.0973 1.0962 1.535 1.0962 1.0962 1.534 1.0959 1.5342 1.0969 1.5298 1.0972 1.0967 1.5267 1.0979 1.0967 1.5225 1.0965 1.0958 1.5232 1.0966 1.097 1.0943 1.0947 1.0942 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 12 17 18 1 1 1 7 7 8 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 2 2 2 9 9 13 3 3 3 10 10 14 11 11 11 15 15 30 12 12 12 16 16 32 13 13 13 17 17 34 14 14 14 18 18 36 4 4 4 15 15 41 5 5 5 16 16 43 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 38 39 40 45 46 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 13 28 13 28 28 10 14 29 14 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 15 41 42 41 42 42 16 43 44 43 44 44 107.7812 107.833 107.7507 107.0427 107.5918 109.6322 109.6243 107.7274 111.1364 108.939 109.7125 112.0903 109.4119 109.2495 108.2085 110.2606 107.5048 112.0857 109.9204 108.2696 109.7438 109.0774 107.6261 112.0729 108.3963 109.996 109.5102 109.2361 107.5187 112.13 109.3424 109.6616 108.1556 109.7439 107.6941 109.5552 109.6232 107.3358 111.1666 109.6155 109.4635 109.3954 107.8545 107.6246 113.4441 109.7182 108.628 112.1454 108.7326 109.6661 109.1408 109.6889 107.3416 113.7502 108.6537 109.3498 108.1329 109.6792 107.0491 111.5966 109.3817 110.0436 108.5899 109.4863 107.6473 111.5146 110.9468 109.9328 108.6976 109.7436 105.8398 108.8627 108.7382 108.8121 110.3912 111.025 108.9653 108.8679 108.132 108.6114 111.0718 111.5661 108.5011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 38 38 38 39 39 39 40 40 40 45 45 45 46 46 46 1 1 1 8 8 8 19 19 19 1 1 1 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 2 2 2 9 9 9 28 28 28 3 3 3 10 10 10 29 29 29 11 11 11 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 6 6 6 11 11 11 12 12 12 17 17 17 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 8 19 9 13 28 10 14 29 15 41 42 16 43 44 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 2 13 28 2 13 28 2 13 28 3 14 29 3 14 29 3 14 29 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 4 41 42 4 41 42 4 41 42 5 43 44 5 43 44 5 43 44 -159.8628 77.8851 -41.4512 -61.0965 61.1426 179.9509 76.8542 -159.329 -42.2998 179.8738 59.562 -59.0003 61.1496 -178.0719 -60.5165 57.5823 -62.4559 -179.8983 178.9284 58.8902 -58.5522 -60.0753 179.8865 62.4441 -57.5826 -179.9139 62.7758 -178.9333 58.7354 -58.5749 60.5261 -61.8053 -179.1156 178.83 57.8551 -59.442 -60.4327 178.5923 61.2952 56.8866 -64.0884 178.6146 178.4155 58.465 -59.4058 -59.1527 -179.1033 63.026 58.5277 -61.4229 -179.2936 -60.172 178.5152 57.3625 60.1575 -61.1553 177.692 177.6657 56.3529 -64.7998 -60.3975 179.1404 57.4535 60.2426 -60.2195 178.0936 177.4707 57.0086 -64.6782 57.6158 -63.1694 179.738 178.8888 58.1036 -58.989 -59.8695 179.3454 62.2527 55.9194 -64.5721 178.9071 177.2494 56.7579 -59.7629 -60.4569 179.0516 62.5308 -178.7468 -58.5665 59.496 -58.1978 61.9824 -179.9551 59.144 179.3242 -62.6133 -176.6867 -55.3633 61.3616 -55.9028 65.4206 -177.8545 60.5061 -178.1706 -61.4457 59.3547 178.6407 -60.4067 -61.2897 57.9963 178.9489 -178.5666 -59.2806 61.672 -179.3568 61.6881 -59.5067 58.0209 -60.9343 177.871 -57.2958 -176.2509 62.5543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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= 13530 NPrTT= 66892 LenC2= 10086 LenP2D= 31195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.13D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00255 0.00301 0.00307 0.00313 0.00316 0.00337 0.00379 0.00397 0.00409 0.00450 0.00455 0.00469 0.01310 0.01339 0.01412 0.01414 0.03438 0.03459 0.03463 0.03485 0.03576 0.03647 0.03662 0.03692 0.03966 0.04255 0.04288 0.04620 0.04778 0.04794 0.04801 0.04810 0.04816 0.04833 0.04837 0.04852 0.04915 0.04962 0.05514 0.05565 0.05828 0.05965 0.07387 0.07454 0.07675 0.08194 0.08290 0.08355 0.08370 0.08378 0.08409 0.08428 0.08484 0.11120 0.11785 0.11935 0.12138 0.12228 0.12246 0.12260 0.12272 0.12350 0.12399 0.13550 0.14082 0.15715 0.15988 0.16001 0.16067 0.16180 0.16538 0.17036 0.17197 0.19566 0.19721 0.20479 0.21629 0.21857 0.21928 0.21946 0.21963 0.21989 0.22034 0.22251 0.22550 0.22640 0.28163 0.28522 0.28928 0.28992 0.29037 0.29056 0.29134 0.29347 0.29537 0.29887 0.30098 0.30208 0.33637 0.33896 0.33938 0.33992 0.33998 0.34020 0.34027 0.34036 0.34055 0.34064 0.34075 0.34083 0.34096 0.34098 0.34111 0.34135 0.34156 0.34186 0.34260 0.34288 0.34321 0.34472 0.35102 0.36638 0.41382 0.41788 0.42336 0.42700 0.52595 0.52894 0.52939 0.52960 0.53026 RFO step: Lambda=-1.05948347D-07. 1 2 0.00111598 0.00000086 0.00000034 0.00000008 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 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.79882 1.87183 2.80960 1.87578 2.79333 1.87159 2.79245 1.87002 2.78278 1.87229 2.89909 2.92220 2.10965 2.91312 2.09479 2.09197 2.92110 2.09869 2.09554 2.91520 2.10123 2.09012 2.92224 2.09583 2.09929 2.91482 2.09254 2.90363 2.10930 2.91598 2.09600 2.09642 2.91857 2.09456 2.09653 2.89417 2.08962 2.09546 2.90764 2.08658 2.10177 2.09930 2.10263 2.08535 2.10392 1.90376 1.87702 1.90400 1.91129 1.89529 1.84867 1.94419 1.90544 1.96469 1.90909 1.89093 1.97526 1.88695 1.91201 1.91020 1.90602 1.87047 1.98230 1.88351 1.88491 1.90909 1.92029 1.88077 1.96674 1.91841 1.90137 1.89848 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1.87189 2.80977 1.87585 2.79333 1.87164 2.79266 1.87010 2.78307 1.87239 2.89910 2.92218 2.10970 2.91292 2.09482 2.09201 2.92087 2.09867 2.09562 2.91512 2.10126 2.09020 2.92234 2.09591 2.09927 2.91469 2.09259 2.90371 2.10930 2.91580 2.09600 2.09651 2.91860 2.09453 2.09659 2.89407 2.08967 2.09558 2.90751 2.08658 2.10174 2.09932 2.10267 2.08540 2.10392 1.90382 1.87687 1.90391 1.91125 1.89524 1.84844 1.94420 1.90537 1.96483 1.90932 1.89084 1.97529 1.88678 1.91215 1.91016 1.90626 1.87024 1.98229 1.88344 1.88472 1.90925 1.92048 1.88067 1.96690 1.91846 1.90143 1.89846 1.91345 1.86224 1.98193 1.91976 1.90789 1.88442 1.88579 1.88118 1.93290 1.93246 1.79155 1.96503 1.91269 1.92153 1.94603 1.84421 1.90869 1.96372 1.89125 1.90918 1.97637 1.90946 1.89751 1.89953 1.91666 1.86079 1.97619 1.88288 1.89684 1.91277 1.92185 1.86995 1.96915 1.90937 1.91966 1.89955 1.89495 1.86833 1.95601 1.90802 1.90778 1.91213 1.90714 1.87079 1.86613 1.92818 1.92698 1.91868 1.92761 1.89642 1.97048 1.81795 1.92977 1.92956 1.92408 1.88793 -3.08760 1.05387 -1.03354 -1.25518 0.93735 2.98770 1.05274 -3.09174 -1.03847 3.10313 1.01568 -1.08250 0.98488 3.07891 -1.17989 1.09367 -1.02508 -3.05762 -3.06096 1.10348 -0.92905 -0.95775 -3.07650 1.17415 -1.03399 3.12945 1.10096 -3.10738 1.05605 -0.97244 1.06201 -1.05774 -3.08623 3.10609 0.98541 -1.04937 -1.07156 3.09093 1.05616 0.97090 -1.14979 3.09863 -2.95275 1.21657 -0.84569 -0.84748 -2.96135 1.25958 1.21540 -0.89847 -2.96073 -1.04226 3.06679 0.92194 1.08973 -1.08440 3.05394 3.12000 0.94587 -1.19898 -1.03438 -3.10289 1.06711 1.09919 -0.96932 -3.08251 3.12935 1.06084 -1.05235 1.04511 -1.07693 -3.10273 -3.06371 1.09744 -0.92836 -0.92382 -3.04586 1.21153 1.12461 -0.99527 -3.01718 -3.03123 1.13207 -0.88984 -0.92833 -3.04821 1.21306 -2.96929 -0.85214 1.19532 -0.84168 1.27546 -2.96026 1.18925 -2.97680 -0.92933 -3.10266 -0.97921 1.06356 -0.99967 1.12377 -3.11664 1.05307 -3.10667 -1.06390 1.09228 -3.09734 -1.00486 -1.03043 1.06313 -3.12757 -3.05837 -0.96481 1.12767 3.12867 1.10000 -0.98662 1.00759 -1.02108 -3.10771 -1.03718 -3.06585 1.13071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.004307 0.001116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.173555e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 6 38 11 39 12 40 17 45 18 46 7 8 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 14 29 15 30 31 16 32 33 17 34 35 18 36 37 41 42 43 44 1.4811 0.9905 1.4868 0.9926 1.4782 0.9904 1.4777 0.9896 1.4726 0.9908 1.5341 1.5464 1.1164 1.5416 1.1085 1.107 1.5458 1.1106 1.1089 1.5427 1.1119 1.106 1.5464 1.1091 1.1109 1.5425 1.1073 1.5365 1.1162 1.5431 1.1092 1.1094 1.5444 1.1084 1.1094 1.5315 1.1058 1.1089 1.5387 1.1042 1.1122 1.1109 1.1127 1.1035 1.1133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 6 11 12 17 18 1 1 1 7 7 8 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 2 2 2 9 9 13 3 3 3 10 10 14 11 11 11 15 15 30 12 12 12 16 16 32 13 13 13 17 17 34 14 14 14 18 18 36 4 4 4 15 15 41 5 5 5 16 16 43 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 38 39 40 45 46 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 13 28 13 28 28 10 14 29 14 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 15 41 42 41 42 42 16 43 44 43 44 44 109.0776 107.5456 109.091 109.509 108.5923 105.9209 111.3939 109.1736 112.5683 109.3827 108.3425 113.1738 108.114 109.5504 109.4463 109.2071 107.1702 113.5772 107.9171 107.9975 109.3829 110.0243 107.7602 112.686 109.9168 108.9407 108.7752 109.6426 106.7032 113.5436 109.9851 109.3165 107.9869 108.0433 107.7908 110.7428 110.7204 102.6702 112.5751 109.5903 110.094 111.4982 105.6645 109.3608 112.5184 108.3577 109.3866 113.2427 109.3913 108.718 108.8367 109.8127 106.6271 113.2268 107.8774 108.6915 109.5941 110.1074 107.1397 112.8125 109.3967 109.9892 108.8318 108.5771 107.0617 112.079 109.3244 109.3135 109.5551 109.2648 107.1795 106.9162 110.4764 110.4094 109.9335 110.4417 108.6611 112.8957 104.1609 110.5743 110.5505 110.2428 108.1725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 38 38 38 39 39 39 40 40 40 45 45 45 46 46 46 1 1 1 8 8 8 19 19 19 1 1 1 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 2 2 2 9 9 9 28 28 28 3 3 3 10 10 10 29 29 29 11 11 11 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 6 6 6 11 11 11 12 12 12 17 17 17 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 8 19 9 13 28 10 14 29 15 41 42 16 43 44 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 2 13 28 2 13 28 2 13 28 3 14 29 3 14 29 3 14 29 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 4 41 42 4 41 42 4 41 42 5 43 44 5 43 44 5 43 -176.8977 60.3927 -59.2153 -71.9761 53.626 171.1119 60.357 -177.0992 -59.4572 177.8178 58.2173 -62.0059 56.4242 176.3948 -67.6112 62.6379 -58.7652 -175.2378 -175.4014 63.1956 -53.277 -54.9047 -176.3077 67.2196 -59.2554 179.3005 63.0618 -178.0628 60.4931 -55.7455 60.8443 -60.5998 -176.8385 177.9065 56.4066 -60.1793 -61.4437 177.0564 60.4705 55.5906 -65.9093 177.5048 -169.1236 69.7531 -48.4104 -48.5018 -169.6251 72.2114 69.6876 -51.4358 -169.5993 -59.7689 175.6773 52.7964 62.3769 -62.1769 174.9422 178.7144 54.1606 -68.7203 -59.2234 -177.7418 61.1817 63.014 -55.5044 -176.5809 179.349 60.8306 -60.2459 59.9146 -61.6658 -177.7411 -175.5194 62.9003 -53.175 -52.9212 -174.5015 69.4231 64.4389 -57.019 -172.8693 -173.6717 64.8704 -50.9798 -53.1857 -174.6436 69.5062 -170.0801 -48.7915 68.5358 -48.189 73.0996 -169.5731 68.1869 -170.5244 -53.1971 -177.7885 -56.1196 60.9172 -57.3008 64.3681 -178.5951 60.3084 -178.0227 -60.9859 62.6027 -177.4475 -57.5529 -59.006 60.9437 -179.1617 -175.2158 -55.266 64.6286 179.2863 63.0583 -56.4963 57.7497 -58.4783 -178.0329 -59.3914 -175.6194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13609999999989 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,17,18,11,12,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:46OOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s2s9;s3s10;s11;s12;s13;s14;s4s15;s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s3;s17;s17;s18;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.144269 0.000000 4.571635 8.004931 0.000000 7.893259 4.541346 11.890825 0.000000 8.973626 12.706434 5.107638 16.497789 0.000000 1.425668 4.342902 4.341496 7.701857 8.817168 0.000000 2.420205 2.937564 5.279642 6.636535 10.035141 1.534531 0.000000 2.420165 5.291772 2.940371 9.077121 7.505706 1.534624 2.531439 0.000000 2.914040 2.419144 6.673536 5.227228 11.348864 2.546380 1.535327 3.904917 0.000000 2.914381 6.695936 2.419675 10.221747 6.287710 2.547127 3.905684 1.536219 5.093063 0.000000 4.343054 1.425759 7.753329 4.297359 12.580001 3.913870 2.546132 5.077528 1.534545 6.417658 0.000000 4.326060 7.782259 1.428890 11.581670 4.958349 3.915442 5.079104 2.548128 6.418005 1.535030 7.624991 0.000000 5.264562 2.419711 9.108507 2.891043 13.871929 5.077742 3.904410 6.399257 2.531402 7.624300 1.534012 8.932126 0.000000 5.303700 9.168377 2.395782 12.774399 3.756162 5.112942 6.427564 3.928451 7.658394 2.565937 8.961309 1.534204 10.189365 0.000000 6.678531 2.911761 10.260594 2.394924 15.121092 6.412410 5.088102 7.619539 3.900132 8.940702 2.542172 10.166931 1.529780 11.493357 0.000000 6.685696 10.319214 2.892428 14.121423 2.395525 6.442834 7.641685 5.111376 8.966768 3.935002 10.187110 2.563481 11.486961 1.526733 12.728787 0.000000 7.727500 4.311526 11.588630 1.420836 16.393384 7.601608 6.395997 8.910360 5.055437 10.148451 3.894266 11.449459 2.524462 12.713715 1.522533 14.006864 0.000000 7.730669 11.656402 4.276860 15.288777 1.420847 7.630742 8.932027 6.416524 10.174962 5.084702 11.470652 3.906476 12.704951 2.521226 14.005210 1.523157 15.229269 0.000000 2.046518 4.474496 4.950427 7.572568 8.992822 1.096961 2.156569 2.166572 2.778214 2.794224 4.194453 4.225561 5.200131 5.258466 6.583140 6.657681 7.676096 7.752687 0.000000 2.691671 3.304174 5.078016 7.031569 10.060650 2.162979 1.097410 2.757643 2.148140 4.182916 2.769935 5.181071 4.176525 6.588006 5.205761 7.693337 6.572124 9.029887 3.063009 0.000000 3.360569 2.591449 5.488489 6.762199 10.114987 2.159957 1.096145 2.751932 2.173554 4.189097 2.773071 5.197693 4.207916 6.601888 5.213355 7.728357 6.588582 9.075445 2.495052 1.769035 0.000000 3.366237 5.109777 3.306149 9.170624 7.616030 2.168749 2.763810 1.096328 4.200589 2.167901 5.197033 2.785033 6.590440 4.213961 7.704570 5.245055 9.050338 6.619300 2.512579 3.090617 2.529850 0.000000 2.676586 5.482343 2.587030 9.345782 7.564880 2.147558 2.737082 1.096373 4.160742 2.159396 5.169447 2.769831 6.544383 4.208334 7.674202 5.213338 9.012864 6.575965 3.058644 2.506461 3.064531 1.769717 0.000000 3.233137 2.673568 7.071119 5.047131 11.470246 2.752420 2.150534 4.180688 1.097347 5.202535 2.164204 6.597246 2.777638 7.738643 4.190856 9.107240 5.179249 10.249129 2.530597 3.047931 2.513763 4.382772 4.684721 0.000000 2.581302 3.359481 6.770929 5.404144 11.440003 2.789292 2.170272 4.204031 1.096250 5.223655 2.159876 6.602738 2.734511 7.749472 4.171636 9.095420 5.153093 10.229993 3.130709 2.488548 3.078936 4.740601 4.353325 1.769226 0.000000 2.562416 7.089163 2.652503 10.314182 6.431784 2.772282 4.188854 2.162693 5.204906 1.096229 6.594234 2.146326 7.693987 2.791951 9.064350 4.196049 10.199634 5.171026 3.126021 4.362883 4.716322 3.069267 2.493021 5.377892 5.102454 0.000000 3.265694 6.811868 3.365056 10.154356 6.490006 2.784646 4.210277 2.166794 5.236201 1.096249 6.619600 2.166799 7.733771 2.791633 9.093543 4.234300 10.233845 5.219849 2.582743 4.730115 4.395514 2.518268 3.066191 5.112681 5.432908 1.770305 0.000000 4.521686 2.040852 7.610220 4.902519 12.592518 4.203289 2.766452 5.186211 2.164506 6.588405 1.095944 7.685157 2.162094 9.073181 2.781252 10.217723 4.197627 11.542611 4.726787 2.538010 3.074582 5.358210 5.043931 3.068805 2.520152 6.714237 6.959792 0.000000 4.922714 7.664357 2.047963 11.665442 5.108998 4.209816 5.201386 2.771231 6.608413 2.166984 7.709489 1.096937 9.076927 2.152250 10.236214 2.801473 11.565995 4.220247 4.424260 5.362948 5.086185 2.557101 3.087230 6.737539 6.962653 3.057633 2.529277 7.802942 0.000000 5.428242 2.686555 9.400965 2.530274 13.969541 5.174625 4.179481 6.567956 2.740794 7.691567 2.153593 9.059420 1.097154 10.245221 2.155142 11.595035 2.744814 12.760396 5.062894 4.697950 4.398186 6.711352 6.886002 2.532388 3.036367 7.800310 7.644559 3.060053 9.173804 0.000000 5.078983 3.364118 9.156903 3.254422 13.926348 5.194762 4.184171 6.570439 2.762121 7.698363 2.165242 9.047806 1.096693 10.241683 2.161814 11.568267 2.760583 12.731150 5.395237 4.342062 4.729651 6.932119 6.647287 3.120770 2.509244 7.611193 7.859678 2.507118 9.320275 1.767421 0.000000 5.100777 9.447500 2.667479 12.825594 4.019238 5.211364 6.593085 4.206454 7.716443 2.773042 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10.432836 2.186432 11.765129 1.108870 13.004582 2.158063 14.314213 7.050351 5.199089 5.536112 7.985387 7.740892 4.840177 4.393212 9.373649 9.424155 2.667685 10.506662 3.088544 2.480649 11.863823 11.860616 1.780972 0.000000 7.149792 10.400223 2.587796 14.367605 2.751839 6.720939 7.823957 5.283339 9.224019 4.259801 10.374161 2.787173 11.752117 2.175577 12.941383 1.104169 14.284796 2.173471 6.973621 7.851547 7.794167 5.319194 5.320579 9.386940 9.450929 4.482981 4.748558 10.363504 3.044684 11.938924 11.858135 2.537739 3.096867 12.890095 13.026878 0.000000 7.257823 10.154853 3.403756 14.000009 2.763208 6.614136 7.769658 5.289078 9.077155 4.221130 10.264810 2.827770 11.591679 2.181410 12.826284 1.112208 14.100560 2.175711 6.587703 8.039824 7.615476 5.102065 5.664666 9.034741 9.415889 4.748369 4.322556 10.433205 2.564067 11.617704 11.786041 3.098397 2.527321 12.714491 13.061591 1.783720 0.000000 0.990532 6.122069 4.775114 8.857011 8.707415 2.033157 3.280912 2.688731 3.826083 2.674308 5.294759 4.177806 6.182059 4.870050 7.613574 6.386904 8.671754 7.300959 2.386020 3.533633 4.152541 3.688324 3.072154 4.026732 3.446443 2.237592 2.756221 5.495969 4.819693 6.361129 5.884598 4.689648 4.787338 8.010120 7.748321 6.705739 6.792014 0.000000 5.532269 0.992618 8.503841 4.049368 12.947687 4.660272 3.446829 5.665490 2.751746 6.996009 2.021288 8.049470 2.606649 9.393925 3.224482 10.494659 4.311930 11.841094 4.558922 4.069236 3.022350 5.370164 6.005814 2.599738 3.723185 7.556465 6.937137 2.863525 7.785349 2.445387 3.614037 9.816302 9.330330 2.770060 3.966772 10.687047 10.282828 6.349405 0.000000 4.775148 7.364443 0.990405 11.493179 6.155784 4.177623 4.870477 2.673872 6.381829 2.687989 7.317570 2.030645 8.776157 3.278041 9.822687 3.841144 11.245234 5.271885 4.818842 4.673042 4.829967 2.756609 2.237930 6.798648 6.684876 3.071408 3.688008 7.143639 2.387750 9.135810 8.933219 3.513432 4.142443 9.753638 9.802659 3.431348 4.112813 4.770480 7.830879 0.000000 8.768287 5.012414 12.696637 2.136874 17.500936 8.614003 7.308852 9.869820 6.058527 11.192180 4.744935 12.443506 3.517742 13.743820 2.177103 14.998559 1.110902 16.288217 8.724623 7.412669 7.412512 9.911490 9.919542 6.248155 6.204527 11.407951 11.224770 4.905686 12.422537 3.755468 3.860536 13.913354 13.712749 2.502906 2.463362 15.115563 14.968368 9.650354 5.035445 11.992078 0.000000 7.727928 5.013410 12.091040 2.137376 16.774800 7.808495 6.692866 9.199217 5.277167 10.383798 4.286566 11.752116 2.803788 12.940093 2.184929 14.291558 1.112666 15.485289 7.880665 6.848108 7.033438 9.406030 9.305621 5.423616 5.156135 10.480316 10.355055 4.573006 11.845096 2.992735 2.679244 13.024279 12.841209 3.090228 2.533971 14.476799 14.345182 8.536164 5.000897 11.486510 1.806415 0.000000 7.957359 12.011603 4.447375 15.621550 2.044842 7.881420 9.221533 6.699603 10.445534 5.308913 11.775213 4.251566 13.008115 2.838799 14.332176 2.185704 15.568955 1.103521 8.002679 9.313156 9.404663 6.996223 6.861759 10.517495 10.470061 5.163859 5.514837 11.841308 4.776587 13.127220 12.951225 2.611533 3.214453 14.426829 14.443023 2.509171 3.096979 7.251171 12.226754 5.429501 16.484284 15.615549 0.000000 7.977861 11.751911 4.946924 15.219145 2.135497 7.725631 9.119134 6.652185 10.251154 5.214430 11.620917 4.237925 12.798504 2.785868 14.168743 2.189165 15.335584 1.113344 7.599051 9.420083 9.210707 6.793149 7.087295 10.136313 10.365969 5.322184 5.077742 11.848270 4.460760 12.768554 12.814150 3.090791 2.583367 14.217285 14.416292 3.099376 2.551151 7.246608 11.824767 5.867443 16.288251 15.423278 1.795451 0.000000 8.905703 5.409496 13.047291 0.989573 17.442042 8.684436 7.613583 10.055041 6.202139 11.217726 5.243443 12.525653 3.862453 13.711798 3.290619 14.995488 2.034586 16.200939 8.489087 8.041560 7.688806 10.046901 10.361763 5.963038 6.390491 11.506507 11.012556 5.858166 12.426455 3.383180 4.238711 13.966465 13.490835 3.538413 4.146228 15.281555 14.882208 9.658767 4.992785 12.448029 2.399260 2.422320 16.478525 16.041573 0.000000 9.532030 12.654637 5.470213 16.471240 0.990771 9.030555 10.234682 7.717848 11.532082 6.536253 12.748291 5.165872 14.062964 4.106447 15.314614 2.667759 16.581771 2.020021 8.991581 10.460400 10.111114 7.593167 8.012496 11.477639 11.810856 6.852713 6.598383 12.897081 5.057032 14.079091 14.217568 4.614979 4.330939 15.213993 15.534365 2.992853 2.500231 8.959284 12.774636 6.268822 17.459175 16.799361 2.875677 2.444150 17.341432 0.000000 1.6581782 0.0703919 0.0699609 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 213 214 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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= 13530 NPrTT= 66892 LenC2= 10004 LenP2D= 30907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.17D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 212 213 213 214 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -886.613425785569 -886.727579504300 -0.114153718731 -887.093250145751 -0.365670641451 -887.110384240042 -0.017134094291 -887.115229086288 -0.004844846246 -887.115258489331 -0.000029403044 -887.115268522379 -0.000010033048 -887.114829541350 0.000438981029 -887.114829792594 -0.000000251244 -887.114829857366 -0.000000064771 -887.114829905184 -0.000000047818 -887.114829908180 -0.000000002996 -887.114829908265 -0.000000000085 -887.114829908265 0.000000000000 -887.114829908 14 8.840155141766e+02 -4.717062455905e+03 1.625078469151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 983040000 MDV= 591788878 LenX= 591788878 LenY= 591732741 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29782703e+00 4.75484148e-01 -1.17502955e+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 8 8 8 8 8 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 1 1 1 1 1 1 -0.012985196 0.011783960 0.025993362 0.001068131 -0.035105254 -0.005559154 0.013412594 -0.002837838 0.025800953 0.009545541 0.009681108 -0.029219364 0.032307897 -0.003025923 0.016710728 -0.001249599 -0.025130576 -0.009289236 -0.000122500 0.011491598 0.004502704 0.004135239 0.005374803 -0.003948985 0.003062365 -0.006001049 0.005328164 -0.000171964 -0.004934599 -0.003381204 0.000460912 0.027434975 0.008469854 0.002720458 0.014152105 -0.013932959 0.000778040 -0.004261090 0.002403269 -0.004898159 -0.002895061 0.004855627 -0.003128951 0.005693948 -0.003249026 -0.006650277 0.004598778 0.002158076 0.002068774 -0.013255320 0.016547048 -0.014757776 0.000700904 -0.003511260 -0.000653663 -0.000033205 -0.014422212 0.003146404 -0.003829758 0.005962221 -0.000578732 -0.004198292 -0.004215764 -0.000846831 -0.005641772 -0.006633334 -0.001799045 -0.002416206 0.007127331 -0.003597523 0.005747572 -0.007534274 0.002692970 0.004433647 0.003404156 0.001971721 0.004274230 0.005985322 0.000081091 0.003868019 -0.008488014 0.001076434 -0.007455061 0.003188483 -0.001155015 -0.005025784 -0.013654442 -0.001401334 0.005080411 -0.005150204 0.000678666 0.005541509 0.005485727 -0.002086746 0.005829395 0.004671977 -0.001994712 0.003325318 -0.006919224 0.000174307 -0.004979910 -0.003075421 -0.000836262 -0.003996157 0.006587026 -0.001678135 -0.000255598 0.005040688 0.001164257 -0.005985017 -0.008178001 0.008688175 0.013259934 0.000356786 -0.002003929 0.006520147 -0.015633577 -0.008849143 -0.012326041 0.005970041 -0.007699543 -0.009564265 0.006305039 0.001316496 0.003803419 0.013784584 0.002108044 0.002491956 0.005222018 -0.005526567 0.009659377 -0.009724056 -0.011402088 0.010624103 -0.006810937 0.003415170 -0.012217440 -0.009330535 0.035105254 0.009363754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -887.136116596402 -887.136180324758 -0.000063728356 -887.136177614431 0.000002710327 -887.136386501389 -0.000208886959 -887.136386688299 -0.000000186909 -887.136386818411 -0.000000130113 -887.136386871700 -0.000000053289 -887.136386874302 -0.000000002602 -887.136386874415 -0.000000000112 -887.136386874388 0.000000000027 -887.136386874 10 8.827541646009e+02 -4.675405172430e+03 1.605044916938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 983040000 MDV= 591788878 LenX= 591788878 LenY= 591732741 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758211 -18.756469 -18.756213 -18.749946 -18.746983 -9.955468 -9.951235 -9.942217 -9.939607 -9.935718 -9.904873 -9.903019 -9.898374 -9.890043 -9.887647 -9.886587 -9.886481 -9.885249 -0.925953 -0.922651 -0.920325 -0.915229 -0.912824 -0.735474 -0.722127 -0.712001 -0.695419 -0.662241 -0.637581 -0.605521 -0.571639 -0.543578 -0.525640 -0.524145 -0.523181 -0.512775 -0.469566 -0.465573 -0.459483 -0.439100 -0.422419 -0.418689 -0.413553 -0.403775 -0.394321 -0.385820 -0.384195 -0.377120 -0.369128 -0.360450 -0.354079 -0.344730 -0.336290 -0.330894 -0.319074 -0.313675 -0.309700 -0.304843 -0.304525 -0.296004 -0.291814 -0.288328 -0.284639 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13237 0.85945 0.94446 0.92744 1.16569 1.08800 1.17789 0.40638 0.32287 0.43916 1.13238 0.85946 0.94731 0.91522 1.34207 1.11312 0.97426 0.54510 0.40607 0.21161 1.13237 0.85946 0.94468 0.92582 1.15685 1.13879 1.13720 0.40581 0.35804 0.40052 1.13237 0.85951 0.94417 0.91977 1.13284 1.28744 1.01117 0.38536 0.48873 0.30737 1.13238 0.85947 0.94895 0.90501 1.11334 1.19318 1.12368 0.41527 0.41191 0.33387 1.17449 0.81401 0.74034 0.57477 0.90493 0.79446 0.82443 0.05682 0.08309 0.08265 1.17427 0.81416 0.72457 0.62212 0.85343 0.89121 0.92619 0.03698 0.14439 0.21829 1.17429 0.81416 0.72239 0.62329 0.86096 0.87979 0.92248 0.06271 0.15498 0.22126 1.17429 0.81416 0.72360 0.62511 0.85776 0.89180 0.91493 0.04462 0.15378 0.23672 1.17429 0.81416 0.72227 0.62309 0.86419 0.87945 0.91915 0.06432 0.15151 0.22153 1.17449 0.81404 0.74054 0.56354 0.89809 0.79815 0.83009 0.02646 0.08293 0.13290 1.17449 0.81402 0.74070 0.57212 0.90009 0.83297 0.79178 0.05433 0.11405 0.04355 1.17429 0.81419 0.72336 0.62528 0.85740 0.88373 0.92467 0.04192 0.14970 0.23481 1.17428 0.81418 0.72504 0.62451 0.85763 0.88274 0.92519 0.04365 0.14723 0.20754 1.17427 0.81421 0.72533 0.60701 0.84763 0.90143 0.91875 0.03611 0.15507 0.19003 1.17429 0.81421 0.72539 0.61448 0.85384 0.88962 0.92149 0.05949 0.15177 0.20211 1.17445 0.81423 0.74384 0.62230 0.93173 0.93305 0.70334 0.17343 0.19622 0.04617 1.17443 0.81422 0.74235 0.60848 0.76432 0.85749 0.95183 0.06290 0.10653 0.24286 0.51611 0.30177 0.51121 0.28036 0.50996 0.26282 0.51144 0.28646 0.51166 0.27402 0.51271 0.30219 0.51003 0.24799 0.51167 0.27580 0.51167 0.29009 0.51817 0.27675 0.51565 0.30417 0.50940 0.26012 0.51238 0.29233 0.51015 0.27592 0.51260 0.29540 0.50898 0.25021 0.51210 0.29647 0.50929 0.22843 0.51304 0.31489 0.49065 0.17068 0.48988 0.18671 0.48976 0.16820 0.51650 0.28453 0.51520 0.30152 0.51673 0.26396 0.51545 0.30935 0.49114 0.16334 0.49157 0.18077 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 O O O O O 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 H H H H H H -0.463721 -0.446595 -0.459534 -0.468746 -0.437068 -0.049994 -0.405610 -0.436299 -0.436768 -0.433956 -0.061233 -0.038095 -0.429361 -0.401990 -0.369829 -0.406697 -0.338757 -0.325415 0.182112 0.208430 0.227220 0.202094 0.214316 0.185102 0.241982 0.212536 0.198241 0.205083 0.180181 0.230479 0.195293 0.213928 0.192001 0.240815 0.191426 0.262285 0.172062 0.338677 0.323411 0.342046 0.198974 0.183280 0.219307 0.175203 0.345520 0.327663 0.00000 -1.59918037e+00 8.10267157e-01 -9.83990687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0647 2.0595 -2.5011 5.1979 -128.1251 -113.2091 -109.6560 -7.0482 -16.6241 -0.7315 -11.1284 3.7877 7.3407 -7.0482 -16.6241 -0.7315 -770.9378 16.0416 -9.4164 25.4321 91.0803 -72.4591 14.3404 -5.5665 4.8097 32.4117 -19424.9797 -551.4060 -426.3182 -611.6576 -492.2038 -55.5242 -10.7151 35.3757 -4.7275 -3024.6425 -2770.0085 -148.6340 58.3283 29.1855 -24.0787 0 -887.1363869 6.794E-9 2.921E-5 -8.2736858,2.8160299,5.4576559,-5.2401474,-12.3595843,-0.5438362 C01 [X(C13H28O5)] -1.5991804 0.8102672 -0.9839907 @ -0.000015505 -0.000020221 -0.000005575 -0.000023608 -0.000073193 0.000006054 0.000019054 -0.000002226 -0.000015616 0.000016029 0.000017301 -0.000048825 0.000076360 -0.000029049 0.000003279 0.000004717 -0.000026875 0.000011590 -0.000056473 0.000057915 -0.000033178 0.000068864 0.000061323 -0.000043472 0.000045127 -0.000076228 0.000014538 -0.000082852 -0.000046457 -0.000018367 -0.000020755 0.000129542 0.000009116 0.000001423 -0.000012294 0.000010117 -0.000003769 -0.000076189 0.000004560 0.000018384 0.000020820 0.000012758 0.000012630 0.000069111 -0.000051219 0.000045939 -0.000014306 -0.000019212 0.000027505 -0.000038190 0.000063164 -0.000111876 0.000023192 0.000030502 0.000014272 0.000014263 0.000001507 0.000002513 -0.000009434 0.000002588 0.000008841 -0.000019139 0.000014039 -0.000011490 -0.000001073 0.000007921 -0.000020785 -0.000014986 0.000007823 -0.000004354 0.000004695 -0.000000133 -0.000008768 0.000015447 0.000012547 0.000023123 0.000009405 0.000006945 -0.000003162 0.000005440 0.000012355 0.000011434 -0.000022985 -0.000006861 0.000006633 -0.000002097 0.000009772 -0.000009569 0.000012921 0.000010428 -0.000001413 0.000022871 -0.000000215 0.000005760 -0.000004401 -0.000008826 -0.000015664 0.000004987 -0.000003797 0.000001666 -0.000014060 0.000004752 -0.000002292 -0.000017881 0.000020575 0.000000243 0.000002323 0.000002075 -0.000012181 0.000016404 0.000006445 0.000008274 0.000005012 0.000001513 0.000019195 0.000020906 -0.000007401 -0.000013173 0.000005827 -0.000000559 -0.000000984 0.000001917 0.000001668 -0.000001669 0.000000545 0.000002476 0.000000407 0.000011767 0.000004182 0.000007415 -0.000009438 -0.000000481 -0.000021236 0.000005379 -0.000005032 -0.000004231 -0.000008591 -0.000026520 236.13609999999989 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,17,18,11,12,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:46OOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s2s9;s3s10;s11;s12;s13;s14;s4s15;s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s3;s17;s17;s18;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000227194 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C13H28O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.13609999999989 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,17,18,11,12,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:46OOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s2s9;s3s10;s11;s12;s13;s14;s4s15;s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s3;s17;s17;s18;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25372.inp" -scrdir="/scratch/" chk=000227194-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 000227194 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 16 16 16 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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| 0.000231 0.000065 0.075848 0.025507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.396416e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1300.4697145622 236 544 236 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 236.13609999999989 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,17,18,11,12,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:46OOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s2s9;s3s10;s11;s12;s13;s14;s4s15;s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s3;s17;s17;s18;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.229992 0.000000 4.980633 8.097841 0.000000 8.070927 4.426695 12.110919 0.000000 9.326297 12.782440 5.279823 16.570142 0.000000 1.481070 4.413382 4.528290 7.795327 8.969643 0.000000 2.407005 3.010068 5.458990 6.674119 10.219228 1.534131 0.000000 2.501137 5.344024 3.037292 9.135958 7.666370 1.546363 2.562366 0.000000 2.944302 2.492983 6.915616 5.297355 11.514935 2.567346 1.541554 3.944330 0.000000 3.037742 6.773584 2.500329 10.338869 6.408366 2.587060 3.950595 1.545782 5.153846 0.000000 4.360559 1.486777 7.980873 4.279824 12.767536 3.941556 2.567207 5.126796 1.542659 6.485035 0.000000 4.528341 7.803927 1.478165 11.624093 5.081117 3.962851 5.144304 2.586580 6.483933 1.546383 7.701625 0.000000 5.310482 2.492476 9.390220 2.953580 14.070433 5.133316 3.942167 6.470639 2.566302 7.719933 1.542455 9.030619 0.000000 5.458887 9.205641 2.402584 12.843091 3.875396 5.146392 6.476710 3.951929 7.709967 2.563636 9.025176 1.536537 10.275689 0.000000 6.701239 3.022566 10.520193 2.417893 15.343358 6.477003 5.139102 7.700965 3.948882 9.043849 2.576575 10.278015 1.543069 11.592622 0.000000 6.921461 10.301026 2.961843 14.110277 2.509786 6.486090 7.711160 5.157956 9.024196 3.947255 10.261504 2.572550 11.576556 1.544443 12.837846 0.000000 7.819156 4.357598 11.902737 1.477702 16.613847 7.692964 6.464679 9.011536 5.125676 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5.510966 2.806251 9.419705 7.888170 2.163464 2.752560 1.108911 4.218849 2.189299 5.225932 2.921919 6.628954 4.305944 7.745367 5.413598 9.128781 6.756939 3.079917 2.543868 3.011165 1.792869 0.000000 3.322204 2.752280 7.252998 5.111313 11.516923 2.796650 2.186454 4.215844 1.111920 5.264094 2.172632 6.606999 2.819679 7.751825 4.271631 9.066630 5.247246 10.252973 2.540902 3.099905 2.551987 4.349634 4.740863 0.000000 2.587481 3.445718 7.136917 5.555042 11.707392 2.808471 2.169470 4.264288 1.106046 5.300773 2.179508 6.732602 2.767544 7.843853 4.195283 9.243505 5.237934 10.387481 3.109796 2.502056 3.082479 4.761257 4.456766 1.779509 0.000000 2.805648 7.274223 2.755952 10.646273 6.566799 2.922541 4.306210 2.188910 5.402826 1.109065 6.774205 2.163454 7.931448 2.751111 9.277620 4.227857 10.484075 5.204264 3.319966 4.419249 4.806727 3.097055 2.475653 5.616134 5.325507 0.000000 3.246693 6.870523 3.439175 10.176673 6.542589 2.746827 4.206946 2.181648 5.195583 1.110897 6.609002 2.165540 7.727804 2.795353 9.124008 4.191445 10.260590 5.217635 2.533450 4.728961 4.450281 2.594659 3.096912 5.072833 5.359620 1.793601 0.000000 4.512096 2.039335 7.869606 4.906177 12.871249 4.214483 2.758512 5.227246 2.179787 6.648100 1.107324 7.795401 2.186079 9.160464 2.779193 10.363599 4.257314 11.697308 4.734360 2.560808 3.021747 5.374290 5.088860 3.089614 2.570842 6.855617 6.946726 0.000000 5.059428 7.611338 2.127158 11.522130 5.187469 4.193707 5.236461 2.830253 6.581058 2.173576 7.716087 1.116193 9.072474 2.178402 10.275641 2.768202 11.573357 4.220392 4.262101 5.541460 5.054115 2.538025 3.322924 6.603310 6.997003 3.079853 2.480715 7.882855 0.000000 5.579129 2.754108 9.696290 2.515210 14.133301 5.303949 4.279409 6.692894 2.833824 7.851219 2.178404 9.176932 1.109157 10.366939 2.171748 11.669513 2.709967 12.879316 5.173588 4.805329 4.482858 6.764864 7.022665 2.633088 3.133185 8.135047 7.704276 3.097001 9.145278 0.000000 5.053574 3.440339 9.485146 3.474223 14.152482 5.191987 4.172063 6.603607 2.746347 7.747015 2.169827 9.139159 1.109378 10.302026 2.184543 11.674105 2.881304 12.849687 5.358751 4.351229 4.718540 6.923732 6.718691 3.097450 2.483677 7.806282 7.766964 2.571137 9.309127 1.779081 0.000000 5.355444 9.565011 2.585265 13.104514 4.154253 5.335629 6.690052 4.234894 7.884952 2.823043 9.226413 2.152928 10.438172 1.108391 11.766770 2.182197 12.997705 2.781592 5.556536 6.774924 6.983036 4.733648 4.415734 8.019010 7.873104 2.555514 3.205876 9.287615 3.079511 10.599336 10.354185 0.000000 5.467905 9.252260 3.368682 12.661681 4.186795 5.160855 6.583744 4.198133 7.673154 2.725160 9.061263 2.164348 10.217905 1.109436 11.598816 2.189581 12.755668 2.813863 5.026050 6.949906 6.736859 4.440349 4.782532 7.565690 7.795744 2.970183 2.497232 9.322680 2.560774 10.198015 10.235385 1.784423 0.000000 7.084146 2.596669 10.502049 2.635403 15.305478 6.634904 5.221136 7.735572 4.216172 9.142648 2.737549 10.273341 2.176501 11.647227 1.105781 12.808507 2.159083 14.163354 6.786491 5.374651 5.117986 7.639291 7.793863 4.479109 4.712148 9.493881 9.230237 2.957718 10.161252 2.588244 3.090633 11.909983 11.676080 0.000000 6.803690 3.513283 10.530151 3.379836 15.513610 6.701610 5.322031 7.851169 4.282133 9.223125 2.901512 10.432836 2.186432 11.765129 1.108869 13.004582 2.158063 14.314213 7.050350 5.199089 5.536112 7.985387 7.740891 4.840177 4.393212 9.373648 9.424155 2.667685 10.506662 3.088544 2.480648 11.863822 11.860615 1.780972 0.000000 7.149792 10.400223 2.587796 14.367605 2.751839 6.720939 7.823958 5.283340 9.224019 4.259801 10.374161 2.787174 11.752118 2.175577 12.941383 1.104170 14.284796 2.173471 6.973622 7.851547 7.794167 5.319194 5.320579 9.386940 9.450929 4.482981 4.748558 10.363504 3.044685 11.938925 11.858136 2.537739 3.096868 12.890095 13.026878 0.000000 7.257823 10.154854 3.403756 14.000009 2.763208 6.614137 7.769659 5.289079 9.077156 4.221131 10.264810 2.827771 11.591680 2.181410 12.826285 1.112208 14.100560 2.175711 6.587703 8.039824 7.615476 5.102064 5.664667 9.034741 9.415889 4.748369 4.322556 10.433205 2.564068 11.617704 11.786042 3.098398 2.527321 12.714492 13.061590 1.783720 0.000000 0.990531 6.122069 4.775114 8.857011 8.707415 2.033156 3.280912 2.688731 3.826082 2.674308 5.294759 4.177805 6.182060 4.870050 7.613574 6.386904 8.671754 7.300959 2.386019 3.533632 4.152540 3.688323 3.072154 4.026731 3.446442 2.237592 2.756220 5.495968 4.819693 6.361129 5.884598 4.689648 4.787338 8.010120 7.748320 6.705739 6.792014 0.000000 5.532269 0.992618 8.503841 4.049367 12.947687 4.660272 3.446829 5.665490 2.751746 6.996009 2.021288 8.049470 2.606649 9.393925 3.224483 10.494659 4.311930 11.841094 4.558921 4.069236 3.022350 5.370165 6.005814 2.599738 3.723186 7.556465 6.937137 2.863525 7.785349 2.445387 3.614037 9.816302 9.330329 2.770060 3.966772 10.687047 10.282828 6.349404 0.000000 4.775149 7.364443 0.990405 11.493179 6.155784 4.177624 4.870478 2.673873 6.381829 2.687989 7.317570 2.030645 8.776158 3.278042 9.822687 3.841144 11.245234 5.271886 4.818842 4.673042 4.829967 2.756609 2.237931 6.798648 6.684876 3.071409 3.688008 7.143638 2.387750 9.135810 8.933219 3.513432 4.142443 9.753638 9.802659 3.431348 4.112813 4.770480 7.830879 0.000000 8.768287 5.012413 12.696637 2.136874 17.500936 8.614003 7.308851 9.869819 6.058527 11.192179 4.744935 12.443505 3.517741 13.743820 2.177103 14.998559 1.110902 16.288217 8.724622 7.412669 7.412512 9.911491 9.919541 6.248156 6.204527 11.407950 11.224771 4.905686 12.422536 3.755468 3.860536 13.913353 13.712748 2.502906 2.463362 15.115563 14.968368 9.650353 5.035445 11.992078 0.000000 7.727928 5.013409 12.091041 2.137375 16.774800 7.808495 6.692866 9.199217 5.277167 10.383798 4.286566 11.752116 2.803788 12.940094 2.184929 14.291559 1.112666 15.485289 7.880665 6.848109 7.033438 9.406030 9.305621 5.423616 5.156136 10.480316 10.355056 4.573007 11.845096 2.992735 2.679245 13.024279 12.841209 3.090227 2.533971 14.476800 14.345183 8.536164 5.000898 11.486510 1.806415 0.000000 7.957359 12.011603 4.447374 15.621550 2.044842 7.881420 9.221533 6.699603 10.445534 5.308913 11.775212 4.251565 13.008115 2.838799 14.332176 2.185703 15.568954 1.103521 8.002680 9.313155 9.404662 6.996222 6.861759 10.517495 10.470061 5.163859 5.514836 11.841308 4.776587 13.127220 12.951225 2.611533 3.214454 14.426829 14.443022 2.509170 3.096979 7.251171 12.226754 5.429500 16.484283 15.615549 0.000000 7.977862 11.751911 4.946925 15.219145 2.135497 7.725631 9.119135 6.652186 10.251154 5.214430 11.620917 4.237925 12.798505 2.785868 14.168743 2.189164 15.335584 1.113344 7.599052 9.420083 9.210707 6.793149 7.087295 10.136313 10.365970 5.322185 5.077743 11.848270 4.460761 12.768555 12.814151 3.090792 2.583367 14.217286 14.416291 3.099376 2.551151 7.246608 11.824767 5.867443 16.288251 15.423279 1.795451 0.000000 8.905703 5.409496 13.047291 0.989573 17.442043 8.684436 7.613582 10.055041 6.202139 11.217726 5.243443 12.525652 3.862452 13.711798 3.290619 14.995488 2.034585 16.200939 8.489086 8.041560 7.688806 10.046901 10.361763 5.963038 6.390492 11.506506 11.012556 5.858166 12.426455 3.383180 4.238711 13.966465 13.490834 3.538413 4.146228 15.281555 14.882209 9.658766 4.992785 12.448029 2.399261 2.422319 16.478525 16.041573 0.000000 9.532030 12.654638 5.470214 16.471240 0.990772 9.030555 10.234683 7.717849 11.532082 6.536254 12.748292 5.165873 14.062965 4.106447 15.314614 2.667759 16.581771 2.020021 8.991582 10.460400 10.111114 7.593168 8.012497 11.477639 11.810856 6.852714 6.598384 12.897081 5.057033 14.079091 14.217568 4.614979 4.330940 15.213994 15.534365 2.992854 2.500231 8.959284 12.774636 6.268822 17.459175 16.799362 2.875677 2.444149 17.341432 0.000000 C13H28O5 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 0 236.13609999999989 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,17,18,11,12,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:46OOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s2s9;s3s10;s11;s12;s13;s14;s4s15;s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s3;s17;s17;s18;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6581784 0.0703919 0.0699609 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= 13530 NPrTT= 66892 LenC2= 10004 LenP2D= 30907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.17D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 212 212 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -886.664368441423 -886.754203035310 -0.089834593887 -887.108519670486 -0.354316635176 -887.130653775875 -0.022134105389 -887.136188919285 -0.005535143410 -887.136220756292 -0.000031837007 -887.136232962173 -0.000012205881 -887.136296223542 -0.000063261369 -887.136296354456 -0.000000130914 -887.136296467591 -0.000000113136 -887.136296499153 -0.000000031562 -887.136296503913 -0.000000004760 -887.136296503988 -0.000000000075 -887.136296503971 0.000000000018 -887.136296504 14 8.827545819153e+02 -4.675405800581e+03 1.605045207600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907431. IVT= 188962 IEndB= 188962 NGot= 939524096 MDV= 548272574 LenX= 548272574 LenY= 548216437 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397731937. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.37D+02 1.46D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 8.82D+00 3.48D-01. 138 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.65D-02 2.18D-02. 138 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.59D-06 1.07D-04. 57 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.50D-10 1.13D-06. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 4.97D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 612 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.856 1.137 138.162 -1.288 -0.088 135.606 244.753 2.847 234.455 1.632 -4.020 241.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2694.100S Mon Jan 8 04:37:25 2018 -18.75822 -18.75647 -18.75621 -18.74994 -18.74696 -9.95546 -9.95123 -9.94222 -9.93960 -9.93572 -9.90487 -9.90301 -9.89837 -9.89004 -9.88764 -9.88658 -9.88647 -9.88524 -0.92596 -0.92265 -0.92033 -0.91523 -0.91281 -0.73547 -0.72213 -0.71200 -0.69542 -0.66224 -0.63758 -0.60552 -0.57164 -0.54358 -0.52564 -0.52414 -0.52318 -0.51277 -0.46957 -0.46557 -0.45948 -0.43910 -0.42242 -0.41868 -0.41355 -0.40377 -0.39431 -0.38582 -0.38419 -0.37711 -0.36912 -0.36045 -0.35408 -0.34473 -0.33629 -0.33089 -0.31907 -0.31367 -0.30970 -0.30484 -0.30452 -0.29600 -0.29181 -0.28833 -0.28464 -0.27965 -0.27234 -0.26705 -0.25861 -0.25694 -0.21958 -0.21757 -0.21590 -0.20921 -0.20830 0.03658 0.03707 0.03914 0.04547 0.05494 0.08275 0.08922 0.09026 0.09262 0.10120 0.10618 0.10786 0.11874 0.12122 0.12618 0.12860 0.13325 0.13547 0.14611 0.14938 0.15418 0.15824 0.16008 0.16522 0.16652 0.17534 0.17834 0.18231 0.18614 0.18819 0.19010 0.19392 0.19717 0.20596 0.20906 0.21991 0.22619 0.23238 0.23599 0.24115 0.24352 0.25024 0.25073 0.26048 0.27157 0.27637 0.29120 0.30069 0.30873 0.32292 0.32634 0.33077 0.33506 0.34263 0.34440 0.35076 0.36245 0.36556 0.36999 0.37318 0.38374 0.39394 0.39492 0.39847 0.41724 0.42333 0.42637 0.44148 0.46052 0.46733 0.47125 0.47922 0.49311 0.49759 0.50491 0.50521 0.51333 0.52621 0.54015 0.55155 0.57039 0.60890 0.61825 0.64798 0.67389 0.67836 0.69870 0.71364 0.73722 0.75308 0.77115 0.78201 0.78630 0.80590 0.83606 0.84045 0.85398 0.86185 0.87060 0.88412 0.90215 0.90673 0.92085 0.93156 0.94140 0.95283 0.96051 0.96711 0.98815 0.99090 0.99888 1.00177 1.01206 1.01909 1.02854 1.03668 1.04856 1.05908 1.08002 1.09330 1.10143 1.10765 1.12234 1.12826 1.13862 1.15480 1.16973 1.18985 1.20251 1.20909 1.23648 1.24820 1.26580 1.30254 1.31523 1.33608 1.37583 1.42019 1.48870 1.55031 1.63388 1.64101 1.65094 1.66681 1.71363 22.44887 22.49729 22.53208 22.55095 22.56323 22.61195 22.62357 22.64085 22.65713 22.67661 22.67817 22.68416 22.69739 41.47211 41.49297 41.49746 41.51025 41.53015 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 O O O O O 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 H H H H H H -0.463784 -0.446647 -0.459559 -0.468750 -0.437070 -0.049846 -0.405552 -0.436457 -0.436730 -0.433895 -0.061187 -0.038138 -0.429160 -0.401869 -0.370003 -0.406636 -0.338701 -0.325407 0.182128 0.208386 0.227186 0.202121 0.214334 0.185064 0.241973 0.212512 0.198251 0.205119 0.180184 0.230438 0.195261 0.213890 0.191960 0.240832 0.191443 0.262274 0.172035 0.338671 0.323373 0.342064 0.198962 0.183273 0.219288 0.175190 0.345522 0.327658 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 O O O O O C C C C C C C C C C C C C -0.125113 -0.123275 -0.117494 -0.123228 -0.109412 0.132282 0.030020 -0.020001 -0.009693 -0.023132 0.143932 0.142046 -0.003461 0.003980 0.062271 0.027673 0.043533 0.069071 0.00000 1.59639568e+00 6.46663109e-01 1.10239368e+00 2.11856265e+02 1.13727317e+00 1.38161705e+02 -1.28775344e+00 -8.75908113e-02 1.35606153e+02 -30.2278 -13.3528 -4.5665 -3.7871 -0.0007 -0.0003 0.0006 10.3990 22.6268 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.8344 9.9027 21.7388 31.9201 40.9006 51.2898 56.4937 65.4459 77.0652 100.6641 108.3037 129.1330 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