Gaussian 09 GINC-KIMIK2124 CBGUSER 000083225 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:13,14,15,10,9,7,5,3,4,6,11,12,8,1,2/E:(2,3)(11,12)(14,15)/CRV:11.3,12.3,14.1,15.1/rA:39O1O1CCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s1s8;s2s8;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8480.inp" -scrdir="/scratch/" chk=000083225.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000083225 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 11 12 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 11 12 26 10 27 28 13 29 30 14 15 31 32 33 34 35 36 37 38 39 1.2306 1.231 1.5301 1.5296 1.0968 1.0968 1.5327 1.0952 1.0968 1.5305 1.0968 1.0967 1.5365 1.098 1.0972 1.5303 1.0967 1.0967 1.5283 1.5238 1.0973 1.5302 1.0971 1.0972 1.5209 1.0965 1.0966 1.5077 1.5074 1.0944 1.0946 1.0946 1.0927 1.0936 1.0927 1.0923 1.0936 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 11 11 12 7 7 7 10 10 27 9 9 9 13 13 29 1 1 8 2 2 8 10 10 10 31 31 32 11 11 11 34 34 35 12 12 12 37 37 38 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 11 12 26 12 26 26 10 27 28 27 28 28 13 29 30 29 30 30 8 14 14 8 15 15 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 111.3203 109.6518 109.4778 109.459 109.664 107.1755 111.2486 108.6864 109.6077 110.7754 109.3912 107.033 111.3359 109.487 109.6442 109.4971 109.6229 107.1597 112.2953 109.3612 109.2452 109.7135 109.7541 106.29 111.2104 109.7735 109.5962 109.4022 109.5784 107.1923 112.2171 109.1471 108.707 111.5309 106.9592 108.1418 113.3517 109.3175 109.1928 109.0766 108.9446 106.745 113.5485 109.3105 109.3259 108.8662 108.7423 106.8281 122.6632 120.8654 116.4422 122.0027 121.0399 116.9515 110.357 110.8592 110.8737 108.1832 108.1789 108.2923 109.5776 109.6852 109.6557 108.74 110.2711 108.8925 109.871 109.6321 109.5531 108.8192 110.2422 108.7011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 12 12 26 26 6 6 11 11 26 26 7 7 7 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 1 1 1 8 8 8 2 2 2 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 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 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 11 12 26 11 12 26 11 12 26 10 27 28 10 27 28 10 27 28 1 14 1 14 1 14 2 15 2 15 2 15 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 37 38 39 37 38 39 178.8862 56.6594 -60.0037 57.6144 -64.6124 178.7246 -59.7016 178.0716 61.4086 178.6705 57.4515 -59.8464 -59.9452 178.8357 61.5378 57.3669 -63.8521 178.85 -178.3992 -56.3594 59.5909 -57.3894 64.6503 -179.3994 60.364 -177.5963 -61.646 -178.6386 -57.4284 60.0489 -57.4254 63.7848 -178.7379 59.8659 -178.9238 -61.4465 59.1017 -176.7413 -58.9951 -62.7375 61.4194 179.1657 -179.1783 -55.0213 62.725 -178.7276 59.3635 -57.0783 59.845 -62.0639 -178.5057 -57.4047 -179.3136 64.2445 32.375 -149.5769 -90.4463 87.6019 151.5026 -30.4493 -90.7325 88.3939 33.8274 -147.0462 151.166 -29.7077 178.925 -59.3075 57.3056 -59.0317 62.7358 179.3489 57.1369 178.9045 -64.4824 179.9607 60.1211 -60.1956 57.9461 -61.8936 177.7897 -58.095 -177.9347 61.7487 -120.7145 -1.4142 118.1207 61.1998 -179.4999 -59.9651 117.9391 -1.6054 -120.811 -61.1962 179.2592 60.0536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8036 LenP2D= 25472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.15D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00096 0.00206 0.00332 0.00352 0.00364 0.00366 0.00367 0.00372 0.00410 0.00490 0.00507 0.02746 0.03208 0.03458 0.03458 0.03470 0.03497 0.03537 0.03568 0.03717 0.04186 0.04700 0.04813 0.04814 0.04823 0.04838 0.04856 0.04900 0.05146 0.05536 0.05612 0.06106 0.06697 0.07005 0.07174 0.07578 0.08252 0.08287 0.08415 0.08449 0.08454 0.08460 0.08464 0.12150 0.12259 0.12273 0.12280 0.12295 0.12297 0.12307 0.15256 0.15956 0.15977 0.15999 0.16001 0.16014 0.16050 0.16107 0.16153 0.16538 0.19622 0.21740 0.21884 0.21909 0.21936 0.21947 0.22127 0.23571 0.24237 0.24687 0.25750 0.26520 0.28376 0.28910 0.29283 0.29389 0.29400 0.29421 0.29449 0.29662 0.30143 0.31197 0.31774 0.33624 0.33683 0.33925 0.33996 0.34009 0.34019 0.34034 0.34039 0.34042 0.34048 0.34052 0.34056 0.34063 0.34136 0.34272 0.34285 0.34289 0.34326 0.34349 0.34391 0.34492 0.34501 0.34531 0.34631 0.35977 0.87188 0.89592 RFO step: Lambda=-5.94665552D-08. 1 2 3 0.00118184 0.00000133 0.00000000 0.00000091 0.00000012 0.00000012 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 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 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 2.37538 2.37911 2.91946 2.92042 2.09652 2.09905 2.92080 2.09017 2.09952 2.92046 2.09842 2.09724 2.94577 2.08913 2.09544 2.92034 2.09843 2.09777 2.92616 2.91968 2.10155 2.92144 2.09834 2.09799 2.91791 2.09636 2.09619 2.87402 2.87972 2.08942 2.09105 2.09098 2.08829 2.08099 2.09164 2.08668 2.08086 2.09442 1.97301 1.90511 1.91203 1.90666 1.90681 1.85659 1.96250 1.90800 1.90644 1.90281 1.91103 1.87081 1.97736 1.90832 1.90537 1.90657 1.90736 1.85485 1.97262 1.91149 1.90280 1.88439 1.91561 1.87440 1.97804 1.90738 1.90680 1.90670 1.90670 1.85413 1.96095 1.91204 1.89227 1.94497 1.87839 1.87203 1.97820 1.90842 1.90787 1.90575 1.90564 1.85383 1.97243 1.90489 1.90466 1.91204 1.91183 1.85422 2.12100 2.12276 2.03939 2.12577 2.12579 2.03150 1.94712 1.93700 1.93668 1.88141 1.88117 1.87765 1.95582 1.92224 1.88933 1.92318 1.87688 1.89456 1.95078 1.92590 1.90189 1.92252 1.86831 1.89256 3.14056 1.02466 -1.01737 1.01478 -1.10112 3.14004 -1.01167 -3.12757 1.11359 3.13435 1.00341 -1.01903 -1.02393 3.12832 1.10587 1.00047 -1.13046 3.13028 3.13406 -1.04749 0.99876 -1.03026 1.07139 3.11763 1.01142 3.11306 -1.12388 3.13659 -1.01572 1.00614 -1.01468 1.11619 3.13805 1.00790 3.13877 -1.12255 1.31867 -2.79277 -0.75506 -0.79836 1.37339 -2.87209 -2.83639 -0.66465 1.37306 3.13553 1.00500 -1.01768 1.00427 -1.12625 3.13425 -1.01715 3.13551 1.11283 0.01649 -3.13386 -2.13695 0.99588 2.09835 -1.05200 -1.67709 1.44771 0.50394 -2.65445 2.55567 -0.60272 3.13886 -1.01222 1.00718 -1.01232 1.11979 3.13919 1.00764 3.13974 -1.12404 3.13998 1.04152 -1.04525 1.01189 -1.08658 3.10984 -1.01555 -3.11402 1.08240 -2.48798 -0.34052 1.72832 0.66238 2.80985 -1.40450 2.44292 0.29720 -1.77896 -0.68187 -2.82759 1.37943 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00011 0.00003 0.00002 0.00001 0.00001 -0.00011 0.00002 0.00000 0.00002 0.00001 0.00000 0.00017 -0.00001 0.00009 0.00002 0.00001 0.00001 0.00006 -0.00044 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00006 0.00012 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00006 0.00006 0.00001 0.00001 -0.00005 -0.00001 0.00001 0.00002 -0.00001 0.00005 -0.00017 0.00001 0.00000 0.00012 0.00005 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00015 0.00005 -0.00013 -0.00015 0.00006 -0.00005 -0.00001 0.00002 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-0.00026 -0.00023 -0.00025 -0.00022 -0.00005 -0.00006 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00005 -0.00002 0.00175 0.00188 0.00229 0.00156 0.00169 0.00209 -0.00174 -0.00159 -0.00178 -0.00142 -0.00127 -0.00146 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00017 -0.00002 -0.00006 -0.00001 0.00000 0.00000 -0.00006 0.00008 -0.00007 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00005 -0.00002 -0.00008 0.00002 -0.00002 -0.00003 0.00004 0.00002 -0.00003 0.00014 -0.00004 -0.00005 -0.00006 0.00003 -0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00012 0.00005 0.00011 -0.00015 0.00006 0.00005 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00006 -0.00017 0.00006 -0.00016 0.00014 0.00021 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00023 0.00015 0.00008 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00010 0.00015 0.00015 -0.00007 0.00003 -0.00017 -0.00023 -0.00004 0.00021 -0.00016 0.00001 0.00025 0.00008 0.00009 0.00018 0.00003 0.00004 0.00013 0.00010 0.00011 0.00019 -0.00004 -0.00006 -0.00001 -0.00003 -0.00005 0.00000 -0.00003 -0.00005 0.00000 0.00000 -0.00023 -0.00008 0.00000 -0.00023 -0.00008 -0.00005 -0.00028 -0.00013 0.00002 0.00003 0.00000 0.00004 0.00005 0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00042 -0.00022 0.00007 -0.00030 -0.00011 0.00006 -0.00031 -0.00012 0.00006 0.00006 0.00007 0.00004 0.00003 0.00004 0.00009 0.00008 0.00009 -0.00076 -0.00077 -0.00038 -0.00039 -0.00063 -0.00065 0.00070 0.00081 0.00040 0.00051 0.00060 0.00071 0.00022 0.00024 0.00022 0.00023 0.00025 0.00023 0.00020 0.00022 0.00020 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00106 0.00102 0.00099 0.00108 0.00103 0.00100 -0.00187 -0.00147 -0.00188 -0.00198 -0.00157 -0.00198 -0.00007 0.00010 0.00005 -0.00001 0.00001 0.00000 -0.00010 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00034 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00037 -0.00010 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00010 0.00000 0.00001 0.00001 0.00003 -0.00005 0.00008 0.00011 -0.00001 -0.00006 -0.00003 -0.00003 -0.00002 0.00005 0.00001 0.00002 -0.00003 -0.00003 -0.00005 0.00006 0.00008 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00009 0.00020 0.00016 -0.00028 -0.00009 0.00011 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00013 -0.00049 0.00001 0.00012 0.00012 0.00041 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00012 0.00012 -0.00023 -0.00015 -0.00004 0.00019 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00026 0.00022 0.00011 0.00009 -0.00031 0.00015 -0.00034 -0.00013 0.00040 -0.00017 -0.00007 0.00036 -0.00052 -0.00055 -0.00048 -0.00055 -0.00058 -0.00050 -0.00054 -0.00057 -0.00049 -0.00082 -0.00083 -0.00082 -0.00084 -0.00086 -0.00084 -0.00079 -0.00080 -0.00078 0.00007 -0.00020 0.00014 0.00005 -0.00023 0.00011 0.00010 -0.00018 0.00016 -0.00017 -0.00018 -0.00018 -0.00016 -0.00017 -0.00017 -0.00018 -0.00019 -0.00019 -0.00011 -0.00041 -0.00019 -0.00011 -0.00041 -0.00018 -0.00004 -0.00034 -0.00011 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00130 -0.00111 -0.00064 -0.00046 -0.00128 -0.00110 0.00207 0.00186 0.00163 0.00142 0.00209 0.00187 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00009 -0.00010 -0.00007 -0.00009 -0.00010 -0.00007 -0.00009 -0.00010 -0.00007 0.00281 0.00290 0.00328 0.00263 0.00272 0.00309 -0.00361 -0.00306 -0.00366 -0.00340 -0.00284 -0.00344 2.37532 2.37921 2.91951 2.92041 2.09652 2.09905 2.92070 2.09019 2.09951 2.92045 2.09844 2.09724 2.94612 2.08910 2.09547 2.92035 2.09844 2.09779 2.92616 2.91932 2.10145 2.92143 2.09835 2.09799 2.91792 2.09637 2.09620 2.87403 2.87982 2.08942 2.09107 2.09099 2.08832 2.08094 2.09172 2.08679 2.08085 2.09436 1.97298 1.90508 1.91201 1.90671 1.90683 1.85660 1.96247 1.90797 1.90639 1.90287 1.91111 1.87079 1.97737 1.90832 1.90538 1.90657 1.90736 1.85484 1.97253 1.91168 1.90296 1.88411 1.91551 1.87451 1.97801 1.90738 1.90682 1.90670 1.90671 1.85412 1.96082 1.91155 1.89229 1.94509 1.87850 1.87245 1.97820 1.90840 1.90787 1.90576 1.90566 1.85382 1.97239 1.90490 1.90468 1.91206 1.91184 1.85422 2.12112 2.12288 2.03915 2.12562 2.12575 2.03169 1.94713 1.93698 1.93667 1.88142 1.88119 1.87765 1.95556 1.92245 1.88944 1.92327 1.87657 1.89471 1.95044 1.92577 1.90228 1.92235 1.86823 1.89292 3.14004 1.02411 -1.01785 1.01424 -1.10170 3.13953 -1.01221 -3.12814 1.11309 3.13352 1.00258 -1.01985 -1.02477 3.12747 1.10503 0.99969 -1.13126 3.12950 3.13413 -1.04769 0.99890 -1.03021 1.07116 3.11775 1.01152 3.11288 -1.12371 3.13643 -1.01590 1.00596 -1.01484 1.11602 3.13788 1.00772 3.13858 -1.12274 1.31856 -2.79318 -0.75524 -0.79847 1.37297 -2.87227 -2.83643 -0.66498 1.37295 3.13549 1.00497 -1.01769 1.00425 -1.12627 3.13426 -1.01717 3.13549 1.11284 0.01519 -3.13498 -2.13759 0.99542 2.09707 -1.05310 -1.67501 1.44956 0.50557 -2.65304 2.55776 -0.60085 3.13885 -1.01223 1.00718 -1.01234 1.11976 3.13917 1.00761 3.13972 -1.12406 3.13989 1.04142 -1.04533 1.01180 -1.08667 3.10977 -1.01564 -3.11411 1.08233 -2.48517 -0.33762 1.73159 0.66501 2.81256 -1.40141 2.43930 0.29414 -1.78262 -0.68527 -2.83043 1.37599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.006013 0.001182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.791996e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 11 12 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 11 12 26 10 27 28 13 29 30 14 15 31 32 33 34 35 36 37 38 39 1.257 1.259 1.5449 1.5454 1.1094 1.1108 1.5456 1.1061 1.111 1.5454 1.1104 1.1098 1.5588 1.1055 1.1089 1.5454 1.1104 1.1101 1.5485 1.545 1.1121 1.546 1.1104 1.1102 1.5441 1.1093 1.1093 1.5209 1.5239 1.1057 1.1065 1.1065 1.1051 1.1012 1.1068 1.1042 1.1011 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 11 11 12 7 7 7 10 10 27 9 9 9 13 13 29 1 1 8 2 2 8 10 10 10 31 31 32 11 11 11 34 34 35 12 12 12 37 37 38 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 11 12 26 12 26 26 10 27 28 27 28 28 13 29 30 29 30 30 8 14 14 8 15 15 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 113.0451 109.1549 109.5511 109.2436 109.2524 106.3746 112.4428 109.3204 109.231 109.0228 109.4942 107.1897 113.2945 109.3388 109.1697 109.2386 109.2839 106.2751 113.0226 109.5201 109.0226 107.9677 109.7562 107.3953 113.3332 109.2848 109.2518 109.2459 109.2457 106.234 112.3543 109.5519 108.4193 111.4383 107.6237 107.2597 113.3426 109.3445 109.313 109.1916 109.1849 106.2168 113.0117 109.142 109.1291 109.5521 109.5401 106.2392 121.5245 121.6251 116.8484 121.7976 121.799 116.3961 111.5615 110.9817 110.9639 107.7971 107.7832 107.5816 112.0604 110.136 108.2504 110.1902 107.5374 108.5502 111.7716 110.3458 108.9701 110.1525 107.0461 108.436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 12 12 26 26 6 6 11 11 26 26 7 7 7 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 1 1 1 8 8 8 2 2 2 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 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 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 11 12 26 11 12 26 11 12 26 10 27 28 10 27 28 10 27 28 1 14 1 14 1 14 2 15 2 15 2 15 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 37 38 39 37 38 179.9409 58.7085 -58.291 58.1429 -63.0895 179.911 -57.9643 -179.1967 63.8037 179.5849 57.4914 -58.3863 -58.6669 179.2396 63.3619 57.323 -64.7705 179.3518 179.5682 -60.0165 57.2248 -59.0294 61.3859 178.6272 57.9499 178.3652 -64.3935 179.7136 -58.1964 57.6478 -58.137 63.953 179.7972 57.7485 179.8385 -64.3173 75.5542 -160.0138 -43.2617 -45.7428 78.6892 -164.5587 -162.5134 -38.0814 78.6707 179.6524 57.5823 -58.309 57.5407 -64.5295 179.5793 -58.2784 179.6514 63.7602 0.9448 -179.5572 -122.438 57.0599 120.2268 -60.2753 -96.0899 82.9474 28.8738 -152.0889 146.4292 -34.5335 179.8432 -57.996 57.7071 -58.0014 64.1594 179.8625 57.7332 179.894 -64.4029 179.9078 59.6745 -59.8886 57.9771 -62.2563 178.1806 -58.1866 -178.4199 62.017 -142.551 -19.5103 99.0253 37.9515 160.9923 -80.4722 139.9689 17.0282 -101.927 -39.0684 -162.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.000000 4.358597 5.870122 0.000000 3.220406 4.783634 1.544914 0.000000 5.299790 7.275839 1.545420 2.577657 0.000000 2.823027 3.330109 2.568828 1.545621 3.953914 0.000000 6.591024 8.440255 2.581801 3.961904 1.545441 5.150615 0.000000 2.452178 2.453975 3.966056 2.589111 5.166724 1.558836 6.512149 0.000000 7.692396 9.817675 3.965127 5.159992 2.582337 6.498802 1.545376 7.749050 0.000000 9.013645 11.016940 5.164711 6.507984 3.966107 7.733517 2.582910 9.079619 1.545959 0.000000 1.256997 2.866780 4.638920 3.260814 5.674426 2.581430 7.056692 1.548458 8.193451 9.562069 0.000000 3.541823 1.258970 5.078447 3.901341 6.424365 2.535568 7.651039 1.545029 8.983383 10.229300 2.556108 0.000000 10.173683 12.371804 6.506495 7.736899 5.159253 9.060130 3.961599 10.325957 2.576922 1.544090 10.737410 11.547686 0.000000 2.428564 3.194891 6.090492 4.638908 7.038351 3.978799 8.475102 2.614942 9.535692 10.950990 1.520863 3.102809 12.063254 0.000000 4.937527 2.434976 5.587272 4.524747 6.879374 3.325543 8.045960 2.608212 9.356703 10.564337 3.897858 1.523880 11.873306 4.293521 0.000000 4.205300 5.858942 1.109429 2.177702 2.179294 2.793513 2.815550 4.251007 4.254427 5.288494 4.715162 5.278262 6.689269 6.225554 5.983436 0.000000 5.112592 5.951532 1.110768 2.183828 2.180404 2.798844 2.805691 4.252802 4.251090 5.277207 5.212523 5.109778 6.683453 6.639410 5.355574 1.777486 0.000000 2.609739 5.045100 2.177348 1.106068 2.810560 2.174115 4.253669 2.817253 5.283180 6.693111 2.928284 4.296949 7.821572 4.259308 5.155783 2.524424 3.095177 0.000000 3.908042 5.156310 2.179867 1.111016 2.807836 2.183897 4.247538 2.818032 5.278151 6.684091 3.674515 4.089542 7.814707 4.840760 4.411008 3.093966 2.537078 1.784401 0.000000 5.736368 7.524784 2.181277 2.803157 1.110436 4.243156 2.179996 5.281851 2.812417 4.252868 5.915548 6.539297 5.277320 7.165894 6.806183 3.095590 2.540963 3.131948 2.574896 0.000000 4.956098 7.456546 2.178619 2.807278 1.109810 4.244010 2.180118 5.289453 2.809842 4.254988 5.494217 6.677740 5.276277 6.798117 7.315524 2.527707 3.094763 2.584716 3.137059 1.776370 0.000000 2.555851 3.303784 2.812751 2.180139 4.250674 1.105519 5.285620 2.171489 6.689654 7.830333 2.692371 2.909740 9.203366 4.158231 3.956131 2.581527 3.145639 2.512685 3.096623 4.784610 4.435622 0.000000 3.887770 3.483546 2.784127 2.176180 4.229315 1.108861 5.251393 2.197292 6.662963 7.794064 3.514867 2.612062 9.173588 4.785576 2.935925 3.103986 2.553999 3.086408 2.536770 4.428000 4.767163 1.784578 0.000000 7.112394 8.497057 2.812908 4.250368 2.180599 5.269026 1.110441 6.688606 2.180038 2.808362 7.444903 7.670432 4.249351 8.875204 7.884028 3.146126 2.579142 4.787386 4.436651 2.534230 3.095850 5.472586 5.133130 0.000000 6.497620 8.433427 2.807957 4.251150 2.179913 5.266754 1.110094 6.692251 2.179778 2.813995 7.112807 7.785841 4.251385 8.579419 8.324769 2.585225 3.122606 4.447497 4.783673 3.095380 2.536389 5.166749 5.424981 1.776123 0.000000 3.143036 3.257263 4.170697 2.697133 5.159602 2.182251 6.588149 1.112090 7.701720 9.097506 2.162684 2.154868 10.257676 2.855474 2.667913 4.704613 4.423805 2.953363 2.472360 5.041854 5.301858 3.070229 2.644074 6.746993 6.941691 0.000000 7.996934 10.004352 4.254271 5.275702 2.809714 6.679347 2.181280 7.826010 1.110392 2.179808 8.360407 9.066814 2.804146 9.627881 9.304987 4.789570 4.449982 5.458465 5.157484 2.582591 3.129019 7.041525 6.792993 2.539074 3.096201 7.622782 0.000000 7.462082 9.954725 4.254455 5.282281 2.814829 6.682051 2.180735 7.835101 1.110208 2.179584 8.072992 9.169520 2.801860 9.363641 9.685766 4.443121 4.787048 5.170413 5.465848 3.142329 2.585703 6.810035 7.019356 3.096056 2.533094 7.802632 1.775976 0.000000 9.398252 11.057174 5.281010 6.683302 4.250178 7.809340 2.810004 9.202663 2.178387 1.109346 9.847942 10.239819 2.182057 11.258859 10.437065 5.470270 5.157503 7.040189 6.800457 4.439283 4.785513 7.955293 7.711488 2.578364 3.138387 9.207937 2.532675 3.093408 0.000000 8.946053 11.009800 5.278877 6.686591 4.252025 7.809314 2.807506 9.208327 2.178153 1.109255 9.603466 10.328448 2.181834 11.032248 10.775337 5.167186 5.448212 6.817861 7.035472 4.785391 4.448523 7.748707 7.908917 3.125505 2.581965 9.355510 3.093434 2.533901 1.774636 0.000000 11.102967 13.219173 7.361532 8.667903 6.099454 9.929649 4.781566 11.250870 3.540539 2.204893 11.689271 12.423046 1.105672 13.047128 12.728986 7.470048 7.459992 8.792692 8.783456 6.265858 6.267368 10.023226 9.987972 4.936631 4.941404 11.223709 3.820105 3.819173 2.529902 2.530990 0.000000 10.445225 12.558785 6.724137 7.854466 5.316156 9.229034 4.284719 10.423911 2.843040 2.198234 10.905764 11.651691 1.106538 12.177396 11.870908 7.076699 6.847063 7.981547 7.774672 5.199799 5.492861 9.499242 9.305547 4.475120 4.816015 10.239538 2.617239 3.162313 2.549122 3.108325 1.787410 0.000000 10.039466 12.518002 6.723577 7.858870 5.319231 9.230262 4.283902 10.430521 2.844419 2.197979 10.685932 11.731442 1.106500 11.968891 12.172445 6.844446 7.070715 7.786817 7.984148 5.501979 5.202113 9.326853 9.471776 4.813459 4.471467 10.375097 3.168239 2.616412 3.108282 2.547043 1.787221 1.785624 0.000000 3.266383 3.566380 6.342008 4.815886 7.214900 4.258728 8.704801 2.769595 9.709753 11.166393 2.190134 3.198262 12.234673 1.105077 4.049399 6.656270 6.812217 4.543561 4.762413 7.172368 7.039674 4.691235 4.942283 9.048971 8.942847 2.587551 9.675952 9.585057 11.431396 11.353111 13.244752 12.249635 12.178316 0.000000 2.584040 4.170497 6.580743 5.174054 7.381533 4.728612 8.817450 3.526315 9.776231 11.205178 2.163049 4.168588 12.241896 1.101211 5.389706 6.652494 7.261970 4.578350 5.422278 7.548913 6.980125 4.801488 5.645047 9.334423 8.879565 3.733892 9.899885 9.480556 11.611800 11.255241 13.240495 12.381911 12.048244 1.809384 0.000000 2.997889 2.657123 6.709708 5.323805 7.801171 4.388315 9.179686 3.020175 10.332500 11.699474 2.143013 2.967061 12.878860 1.106849 4.184277 6.751939 7.163688 5.062441 5.598980 7.985591 7.629987 4.430529 5.065319 9.514794 9.216318 3.455265 10.470747 10.207190 11.959975 11.728189 13.831676 13.030639 12.818705 1.784222 1.792573 0.000000 5.178954 3.258895 4.932033 4.031319 6.169686 3.031050 7.265559 2.762117 8.557838 9.726036 4.257573 2.188556 11.028179 4.906230 1.104224 5.449246 4.557046 4.836472 3.801594 6.024668 6.728686 3.821780 2.387668 7.013218 7.623618 2.666599 8.456468 8.973272 9.534441 9.993019 11.864532 10.987291 11.391099 4.641271 5.965150 4.984614 0.000000 5.698654 2.589182 6.349997 5.423973 7.716385 4.108749 8.781939 3.525059 10.151225 11.281375 4.711334 2.168309 12.639619 5.038393 1.101142 6.648011 6.016468 6.090196 5.395423 7.698560 8.204538 4.560112 3.587093 8.542007 8.997362 3.739196 10.140317 10.530402 11.091639 11.446548 13.448736 12.667978 12.982767 4.872784 6.135005 4.716506 1.808213 0.000000 5.306284 3.032675 6.228814 5.023870 7.389500 4.020132 8.649687 3.012037 9.865789 11.143855 4.135387 2.156071 12.379301 4.199298 1.108318 6.729910 6.065527 5.554148 4.723269 7.188458 7.764928 4.755686 3.778489 8.528529 9.017306 2.723320 9.717520 10.154724 11.044900 11.429089 13.278663 12.300764 12.650461 3.689772 5.273544 4.144419 1.779098 1.792424 0.000000 1.3917025 0.1420394 0.1339800 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= 187 188 188 188 188 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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= 9591 NPrTT= 47358 LenC2= 7939 LenP2D= 25123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.21D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 186 186 187 188 188 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.847999782819 -659.014102282419 -0.166102499600 -659.158613375210 -0.144511092791 -658.293032025820 0.865581349390 -659.255715356470 -0.962683330650 -659.327480271830 -0.071764915360 -659.332021252849 -0.004540981019 -659.332119519988 -0.000098267138 -659.332129418287 -0.000009898299 -659.332255749520 -0.000126331233 -659.332254114527 0.000001634993 -659.332256062480 -0.000001947952 -659.332256077412 -0.000000014932 -659.332256085813 -0.000000008402 -659.332256086379 -0.000000000566 -659.332256086479 -0.000000000100 -659.332256086484 -0.000000000005 -659.332256086 17 6.567585548724e+02 -3.476171268378e+03 1.189489329494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153763. IVT= 139012 IEndB= 139012 NGot= 4160749568 MDV= 3966536006 LenX= 3966536006 LenY= 3966496361 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.14396768e-01 -6.72431171e-01 -1.82818029e+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 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 -0.016764447 0.010014827 0.032955768 0.017434268 0.009314752 0.035037339 0.001830092 0.006769058 -0.006038932 0.000959933 -0.006046906 0.004004655 -0.000346911 -0.009141982 0.005945501 -0.003475162 0.002060321 0.003498071 -0.002738338 0.007524786 -0.005532584 -0.003472303 0.003515258 -0.006453182 -0.003481790 -0.003211637 0.003632012 0.002158278 -0.000824904 0.000557360 0.013651082 -0.006512888 -0.016495303 -0.004720721 -0.004830743 -0.019730617 -0.002872264 0.000495492 -0.000416676 -0.001697469 0.003711735 0.002128039 0.003643154 -0.001212073 0.001858779 0.000712220 -0.000244137 0.007354170 -0.001172439 -0.008077695 -0.001376242 0.001889672 0.006112249 0.002663085 -0.000946182 -0.000264498 -0.008781571 -0.000414381 0.000695881 -0.008020857 0.000430165 0.007432900 0.001663082 0.001787683 0.002632986 0.005276430 -0.000364652 -0.006946805 -0.003032884 0.000101472 -0.007987328 -0.001384085 0.000227004 -0.000622279 0.007888950 -0.000556297 -0.002726268 -0.007633057 0.000041877 0.000526998 -0.008281620 0.000618990 0.008134875 0.001270168 0.000537759 -0.008336898 -0.000871263 0.001411411 -0.001204386 0.008067946 -0.007430409 -0.001477428 0.001673962 -0.001552966 0.000816056 -0.007502616 -0.000798283 0.007461142 0.001190130 -0.000045750 -0.000628919 -0.009789860 0.000835750 0.004434063 0.002165831 0.007825149 -0.002846324 -0.005179636 -0.006021653 -0.005519824 -0.005426271 0.003540548 -0.002622828 0.002624774 -0.000764089 -0.000366628 -0.009508799 0.035037339 0.007223729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.342965054077 -659.343012481432 -0.000047427356 -659.343011130076 0.000001351356 -659.343012960103 -0.000001830027 -659.343013014733 -0.000000054630 -659.343013023805 -0.000000009072 -659.343013024541 -0.000000000736 -659.343013024622 -0.000000000080 -659.343013024637 -0.000000000015 -659.343013025 9 6.558585073585e+02 -3.446184981289e+03 1.175083799928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153763. IVT= 139012 IEndB= 139012 NGot= 4160749568 MDV= 3966536006 LenX= 3966536006 LenY= 3966496361 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.768806 -18.761492 -10.006152 -9.997212 -9.927986 -9.912492 -9.905144 -9.900115 -9.890884 -9.887510 -9.885325 -9.885254 -9.883795 -9.883013 -9.877047 -0.966592 -0.956815 -0.748576 -0.724533 -0.703379 -0.685018 -0.676941 -0.650190 -0.612923 -0.568206 -0.532026 -0.516104 -0.510392 -0.506240 -0.461264 -0.438128 -0.432607 -0.421300 -0.415154 -0.402582 -0.392638 -0.383973 -0.379887 -0.374901 -0.372500 -0.367880 -0.354225 -0.348551 -0.346809 -0.331996 -0.329293 -0.321804 -0.314427 -0.305891 -0.304333 -0.302895 -0.286457 -0.285091 -0.275936 -0.274091 -0.269764 -0.259423 -0.214459 -0.203697 -0.081736 -0.066009 0.063121 0.080626 0.086835 0.091429 0.092168 0.103945 0.109638 0.110089 0.118450 0.121785 0.132449 0.140159 0.141784 0.146983 0.150198 0.155841 0.158796 0.162894 0.166233 0.172719 0.176118 0.177588 0.180787 0.184750 0.188518 0.196774 0.198608 0.203078 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38 39 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 -0.172752 -0.159383 -0.407783 -0.378194 -0.397240 -0.466879 -0.391445 -0.191591 -0.361096 -0.370403 0.184873 0.136385 -0.700626 -0.785801 -0.778238 0.213801 0.197921 0.239036 0.191052 0.197153 0.207796 0.260435 0.207564 0.197301 0.201705 0.219400 0.192226 0.193370 0.198486 0.200238 0.217660 0.210519 0.211957 0.232799 0.261032 0.244082 0.246711 0.261964 0.235968 0.00000 -9.91249 -9.90514 -9.90012 -9.89088 -9.88751 -9.88532 -9.88525 -9.88379 -9.88301 -9.87705 -0.96659 -0.95681 -0.74858 -0.72453 -0.70338 -0.68502 -0.67694 -0.65019 -0.61292 -0.56821 -0.53203 -0.51610 -0.51039 -0.50624 -0.46126 -0.43813 -0.43261 -0.42130 -0.41515 -0.40258 -0.39264 -0.38397 -0.37989 -0.37490 -0.37250 -0.36788 -0.35422 -0.34855 -0.34681 -0.33200 -0.32929 -0.32180 -0.31443 -0.30589 -0.30433 -0.30290 -0.28646 -0.28509 -0.27594 -0.27409 -0.26976 -0.25942 -0.21446 -0.20370 -0.08174 -0.06601 0.06312 0.08063 0.08683 0.09143 0.09217 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22.62186 22.64778 22.66634 22.68099 22.69156 22.69317 41.52729 41.53754 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76881 -18.76149 -10.00615 -9.99721 -9.92799 -9.91249 -9.90514 -9.90012 -9.89088 -9.88751 -9.88532 -9.88525 -9.88379 -9.88301 -9.87705 -0.96659 -0.95681 -0.74858 -0.72453 -0.70338 -0.68502 -0.67694 -0.65019 -0.61292 -0.56821 -0.53203 -0.51610 -0.51039 -0.50624 -0.46126 -0.43813 -0.43261 -0.42130 -0.41515 -0.40258 -0.39264 -0.38397 -0.37989 -0.37490 -0.37250 -0.36788 -0.35422 -0.34855 -0.34681 -0.33200 -0.32929 -0.32180 -0.31443 -0.30589 -0.30433 -0.30290 -0.28646 -0.28509 -0.27594 -0.27409 -0.26976 -0.25942 -0.21446 -0.20370 -0.08174 -0.06601 0.06312 0.08063 0.08683 0.09143 0.09217 0.10395 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6PY 6PZ 5 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13255 0.85914 0.97821 0.86705 1.12989 1.23738 0.99732 0.33950 0.36830 0.28680 1.13255 0.85912 0.97847 0.86354 1.08412 1.24718 1.03275 0.31081 0.41460 0.27301 1.17430 0.81421 0.72329 0.62387 0.85775 0.89633 0.89862 0.04912 0.17017 0.17992 1.17430 0.81420 0.72376 0.62228 0.85122 0.91660 0.88849 0.03769 0.19826 0.15140 1.17431 0.81421 0.72353 0.61996 0.85806 0.89980 0.89353 0.04956 0.18134 0.17087 1.17431 0.81417 0.72427 0.65037 0.83272 0.90312 0.91581 0.04716 0.18009 0.19388 1.17431 0.81422 0.72387 0.61816 0.85919 0.89659 0.89555 0.04673 0.17262 0.17269 1.17431 0.81395 0.72482 0.62926 0.87585 0.85787 0.90860 0.04387 0.05372 0.13645 1.17432 0.81423 0.72487 0.61195 0.85843 0.89701 0.89377 0.04013 0.17245 0.16647 1.17431 0.81428 0.72448 0.60714 0.85272 0.89863 0.89730 0.04727 0.17091 0.16970 1.17472 0.81385 0.79716 0.34554 0.81757 0.87093 0.73302 0.05896 0.09011 0.08573 1.17472 0.81379 0.79537 0.37136 0.79163 0.85019 0.77990 0.08698 0.07977 0.08159 1.17427 0.81436 0.72497 0.68417 0.88313 0.90789 0.90748 0.16760 0.21697 0.21573 1.17419 0.81427 0.72615 0.72105 0.89509 0.93181 0.91482 0.18060 0.21974 0.20044 1.17420 0.81427 0.72772 0.71050 0.93518 0.89149 0.90935 0.22201 0.17496 0.21577 0.51329 0.28066 0.51392 0.30010 0.51266 0.24485 0.51417 0.30698 0.51397 0.29679 0.51351 0.28736 0.50892 0.23880 0.51426 0.29016 0.51372 0.29831 0.51359 0.29321 0.50753 0.27259 0.51363 0.29987 0.51348 0.29681 0.51422 0.29168 0.51413 0.28986 0.51140 0.27335 0.51100 0.27997 0.51091 0.27868 0.50745 0.26981 0.50517 0.24333 0.49857 0.22653 0.50671 0.25166 0.50487 0.23455 0.50174 0.25602 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 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 -0.196129 -0.196153 -0.387571 -0.378199 -0.385171 -0.435904 -0.373934 -0.218700 -0.353632 -0.356744 0.212412 0.174693 -0.696570 -0.778168 -0.775470 0.206050 0.185981 0.242487 0.178852 0.189234 0.199130 0.252284 0.195578 0.187975 0.193199 0.219880 0.186496 0.189710 0.194101 0.196014 0.215248 0.209028 0.210406 0.222743 0.251499 0.274905 0.241625 0.260580 0.242236 0.00000 -1.94490677e-01 -7.29627284e-01 -1.56308033e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4943 -1.8545 -3.9730 4.4123 -99.6350 -94.8768 -94.9749 -0.9357 -15.4974 -1.0560 -3.1394 1.6188 1.5207 -0.9357 -15.4974 -1.0560 34.6482 -14.7339 19.0277 27.3560 10.4487 -48.3705 16.3104 -3.9470 -3.4535 -1.9455 -10057.1681 -866.0679 -322.7392 17.5223 -181.6190 -137.6790 -45.2301 86.9509 -27.8567 -1686.2991 -1670.7935 -216.6840 25.9368 4.3189 -41.3921 0 -659.343013 4.426E-9 2.644E-5 -2.3341008,1.2035077,1.1305931,-0.695703,-11.5219675,-0.7851199 C01 [X(C13H24O2)] -0.1944907 -0.7296273 -1.5630803 @ 0.000019403 -0.000010121 -0.000016654 0.000020482 0.000011158 0.000022549 -0.000019175 0.000000078 0.000002092 0.000044594 -0.000007666 -0.000007181 0.000002261 -0.000005718 0.000005533 -0.000092283 -0.000060400 0.000060847 0.000004695 0.000003807 -0.000006425 0.000137790 0.000065416 -0.000080801 -0.000005156 -0.000001000 0.000002878 0.000003580 -0.000001231 -0.000002015 -0.000051827 0.000000125 0.000027699 -0.000110457 0.000006268 0.000013421 -0.000004868 0.000000236 0.000000551 -0.000048957 0.000036475 -0.000010606 0.000057668 0.000004681 -0.000060001 0.000006667 -0.000001450 0.000000517 0.000000999 -0.000000449 -0.000001734 -0.000005352 0.000010865 -0.000000463 -0.000006385 0.000003907 0.000000241 0.000001130 0.000004358 -0.000004542 -0.000002001 0.000000935 0.000001653 0.000025152 0.000006395 -0.000011308 0.000011754 -0.000003247 -0.000006988 -0.000000277 -0.000002486 -0.000001894 -0.000000419 -0.000004256 0.000001895 -0.000010882 -0.000001439 0.000029806 0.000000629 0.000001336 -0.000003128 0.000000757 0.000000563 -0.000000109 0.000000464 -0.000001884 -0.000001154 0.000000055 -0.000002462 -0.000000456 0.000000048 -0.000000583 -0.000002869 0.000001309 0.000001032 -0.000002694 0.000000558 0.000000457 0.000000552 0.000009841 -0.000012669 0.000014090 0.000013594 -0.000006413 0.000009456 0.000025684 -0.000022094 0.000003522 -0.000015163 -0.000005645 0.000007653 -0.000006883 -0.000000511 0.000008344 -0.000009025 -0.000006371 0.000007725 188.13789999999995 AuxInfo=1/0/N:13,14,15,10,9,7,5,3,4,6,11,12,8,1,2/E:(2,3)(11,12)(14,15)/CRV:11.3,12.3,14.1,15.1/rA:39O1O1CCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s1s8;s2s8;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000083225 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:13,14,15,10,9,7,5,3,4,6,11,12,8,1,2/E:(2,3)(11,12)(14,15)/CRV:11.3,12.3,14.1,15.1/rA:39O1O1CCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s1s8;s2s8;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3302.inp" -scrdir="/scratch/" chk=000083225-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000083225 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000214 0.000036 0.078500 0.027585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036837e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.8996646858 198 456 198 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 188.13789999999995 AuxInfo=1/0/N:13,14,15,10,9,7,5,3,4,6,11,12,8,1,2/E:(2,3)(11,12)(14,15)/CRV:11.3,12.3,14.1,15.1/rA:39O1O1CCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s1s8;s2s8;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.683809 0.000000 4.358597 5.870122 0.000000 3.220406 4.783633 1.544914 0.000000 5.299791 7.275840 1.545420 2.577658 0.000000 2.823027 3.330109 2.568829 1.545621 3.953915 0.000000 6.591025 8.440255 2.581802 3.961905 1.545441 5.150616 0.000000 2.452177 2.453975 3.966056 2.589110 5.166725 1.558836 6.512150 0.000000 7.692397 9.817675 3.965127 5.159992 2.582337 6.498802 1.545375 7.749050 0.000000 9.013646 11.016940 5.164711 6.507985 3.966107 7.733518 2.582910 9.079620 1.545959 0.000000 1.256997 2.866779 4.638920 3.260814 5.674426 2.581430 7.056692 1.548458 8.193451 9.562069 0.000000 3.541824 1.258970 5.078448 3.901341 6.424366 2.535568 7.651040 1.545030 8.983384 10.229301 2.556109 0.000000 10.173684 12.371805 6.506495 7.736900 5.159253 9.060131 3.961599 10.325957 2.576923 1.544090 10.737410 11.547687 0.000000 2.428564 3.194891 6.090492 4.638907 7.038351 3.978798 8.475102 2.614942 9.535692 10.950990 1.520863 3.102810 12.063254 0.000000 4.937526 2.434976 5.587271 4.524746 6.879374 3.325542 8.045960 2.608212 9.356703 10.564337 3.897858 1.523879 11.873306 4.293521 0.000000 4.205300 5.858942 1.109429 2.177702 2.179295 2.793514 2.815551 4.251007 4.254427 5.288494 4.715162 5.278262 6.689270 6.225553 5.983436 0.000000 5.112592 5.951533 1.110768 2.183828 2.180404 2.798845 2.805691 4.252803 4.251089 5.277207 5.212523 5.109779 6.683453 6.639410 5.355574 1.777486 0.000000 2.609740 5.045100 2.177348 1.106069 2.810560 2.174116 4.253669 2.817254 5.283179 6.693111 2.928284 4.296950 7.821572 4.259308 5.155784 2.524424 3.095178 0.000000 3.908043 5.156310 2.179866 1.111016 2.807836 2.183897 4.247538 2.818033 5.278151 6.684091 3.674515 4.089542 7.814707 4.840760 4.411008 3.093966 2.537078 1.784402 0.000000 5.736369 7.524784 2.181278 2.803158 1.110436 4.243157 2.179996 5.281852 2.812417 4.252868 5.915548 6.539298 5.277321 7.165894 6.806184 3.095590 2.540963 3.131948 2.574897 0.000000 4.956099 7.456546 2.178619 2.807279 1.109809 4.244010 2.180118 5.289452 2.809843 4.254988 5.494217 6.677740 5.276277 6.798117 7.315523 2.527707 3.094762 2.584716 3.137059 1.776370 0.000000 2.555851 3.303784 2.812751 2.180138 4.250675 1.105519 5.285620 2.171489 6.689654 7.830333 2.692371 2.909740 9.203367 4.158231 3.956131 2.581527 3.145639 2.512685 3.096623 4.784611 4.435622 0.000000 3.887770 3.483546 2.784127 2.176180 4.229316 1.108861 5.251393 2.197292 6.662963 7.794064 3.514867 2.612063 9.173589 4.785576 2.935924 3.103986 2.554000 3.086408 2.536770 4.428000 4.767163 1.784578 0.000000 7.112394 8.497057 2.812909 4.250369 2.180599 5.269026 1.110441 6.688607 2.180037 2.808362 7.444903 7.670433 4.249351 8.875204 7.884028 3.146126 2.579142 4.787386 4.436651 2.534230 3.095850 5.472586 5.133130 0.000000 6.497620 8.433427 2.807956 4.251150 2.179913 5.266754 1.110094 6.692251 2.179778 2.813996 7.112807 7.785841 4.251386 8.579418 8.324769 2.585225 3.122605 4.447497 4.783673 3.095381 2.536389 5.166749 5.424981 1.776123 0.000000 3.143037 3.257263 4.170697 2.697133 5.159602 2.182251 6.588149 1.112090 7.701721 9.097506 2.162684 2.154868 10.257677 2.855474 2.667913 4.704613 4.423805 2.953364 2.472360 5.041855 5.301858 3.070230 2.644074 6.746994 6.941691 0.000000 7.996934 10.004352 4.254271 5.275702 2.809714 6.679347 2.181279 7.826010 1.110392 2.179808 8.360407 9.066814 2.804147 9.627880 9.304987 4.789570 4.449982 5.458465 5.157484 2.582590 3.129018 7.041525 6.792993 2.539074 3.096201 7.622782 0.000000 7.462083 9.954725 4.254456 5.282282 2.814829 6.682052 2.180735 7.835102 1.110209 2.179584 8.072992 9.169521 2.801861 9.363641 9.685766 4.443122 4.787048 5.170413 5.465848 3.142329 2.585703 6.810035 7.019357 3.096056 2.533095 7.802633 1.775976 0.000000 9.398252 11.057174 5.281010 6.683302 4.250178 7.809340 2.810004 9.202663 2.178387 1.109346 9.847942 10.239820 2.182057 11.258859 10.437064 5.470270 5.157502 7.040189 6.800457 4.439283 4.785513 7.955293 7.711488 2.578363 3.138387 9.207937 2.532675 3.093408 0.000000 8.946054 11.009800 5.278877 6.686592 4.252025 7.809315 2.807506 9.208328 2.178153 1.109256 9.603466 10.328449 2.181834 11.032248 10.775337 5.167186 5.448212 6.817861 7.035472 4.785392 4.448523 7.748707 7.908917 3.125506 2.581966 9.355511 3.093434 2.533902 1.774637 0.000000 11.102967 13.219173 7.361532 8.667904 6.099453 9.929650 4.781566 11.250870 3.540539 2.204893 11.689271 12.423046 1.105671 13.047127 12.728986 7.470049 7.459991 8.792691 8.783456 6.265858 6.267369 10.023225 9.987972 4.936630 4.941404 11.223710 3.820105 3.819173 2.529902 2.530990 0.000000 10.445225 12.558784 6.724136 7.854466 5.316156 9.229034 4.284718 10.423911 2.843040 2.198234 10.905763 11.651691 1.106539 12.177396 11.870907 7.076699 6.847062 7.981547 7.774671 5.199798 5.492861 9.499241 9.305547 4.475120 4.816015 10.239538 2.617239 3.162313 2.549122 3.108326 1.787411 0.000000 10.039467 12.518002 6.723578 7.858871 5.319231 9.230263 4.283901 10.430521 2.844419 2.197979 10.685933 11.731443 1.106500 11.968891 12.172445 6.844447 7.070715 7.786817 7.984149 5.501979 5.202113 9.326853 9.471777 4.813458 4.471468 10.375098 3.168240 2.616413 3.108282 2.547043 1.787222 1.785624 0.000000 3.266383 3.566379 6.342008 4.815886 7.214901 4.258728 8.704802 2.769594 9.709754 11.166394 2.190134 3.198262 12.234674 1.105077 4.049398 6.656271 6.812217 4.543562 4.762413 7.172368 7.039675 4.691236 4.942282 9.048971 8.942847 2.587551 9.675952 9.585058 11.431396 11.353112 13.244752 12.249635 12.178317 0.000000 2.584039 4.170496 6.580743 5.174055 7.381533 4.728612 8.817451 3.526314 9.776231 11.205179 2.163049 4.168588 12.241897 1.101211 5.389706 6.652494 7.261970 4.578350 5.422278 7.548913 6.980125 4.801488 5.645047 9.334423 8.879565 3.733893 9.899885 9.480556 11.611800 11.255241 13.240496 12.381911 12.048245 1.809384 0.000000 2.997889 2.657122 6.709708 5.323805 7.801172 4.388315 9.179686 3.020175 10.332501 11.699475 2.143013 2.967061 12.878861 1.106850 4.184277 6.751939 7.163688 5.062442 5.598981 7.985592 7.629987 4.430529 5.065319 9.514795 9.216318 3.455266 10.470747 10.207190 11.959975 11.728189 13.831676 13.030638 12.818706 1.784222 1.792573 0.000000 5.178954 3.258895 4.932033 4.031319 6.169687 3.031050 7.265560 2.762118 8.557838 9.726037 4.257573 2.188555 11.028180 4.906230 1.104224 5.449246 4.557046 4.836473 3.801595 6.024669 6.728686 3.821780 2.387668 7.013218 7.623618 2.666599 8.456468 8.973273 9.534441 9.993020 11.864533 10.987291 11.391100 4.641271 5.965150 4.984615 0.000000 5.698654 2.589182 6.349998 5.423972 7.716385 4.108749 8.781940 3.525059 10.151225 11.281375 4.711334 2.168309 12.639619 5.038393 1.101143 6.648012 6.016468 6.090196 5.395423 7.698561 8.204538 4.560112 3.587093 8.542008 8.997362 3.739196 10.140317 10.530402 11.091639 11.446549 13.448736 12.667977 12.982768 4.872784 6.135005 4.716506 1.808212 0.000000 5.306284 3.032675 6.228814 5.023870 7.389500 4.020132 8.649688 3.012037 9.865788 11.143855 4.135387 2.156071 12.379301 4.199298 1.108319 6.729910 6.065528 5.554148 4.723269 7.188458 7.764928 4.755686 3.778489 8.528529 9.017306 2.723319 9.717520 10.154725 11.044900 11.429089 13.278663 12.300763 12.650461 3.689772 5.273544 4.144419 1.779098 1.792424 0.000000 C13H24O2 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 0 188.13789999999995 AuxInfo=1/0/N:13,14,15,10,9,7,5,3,4,6,11,12,8,1,2/E:(2,3)(11,12)(14,15)/CRV:11.3,12.3,14.1,15.1/rA:39O1O1CCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s1s8;s2s8;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3917027 0.1420394 0.1339800 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= 9591 NPrTT= 47358 LenC2= 7939 LenP2D= 25123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.21D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 187 188 188 188 188 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.879936199183 -659.034410186160 -0.154473986977 -659.162994649384 -0.128584463224 -658.365871159587 0.797123489798 -659.277176017221 -0.911304857634 -659.336011408076 -0.058835390856 -659.342723988010 -0.006712579933 -659.342803279207 -0.000079291197 -659.342814958648 -0.000011679441 -659.342817854647 -0.000002895999 -659.342954605266 -0.000136750620 -659.342954644062 -0.000000038796 -659.342954669086 -0.000000025023 -659.342954731717 -0.000000062632 -659.342954735891 -0.000000004173 -659.342954735950 -0.000000000059 -659.342954735964 -0.000000000015 -659.342954735966 -0.000000000001 -659.342954736 18 6.558586828034e+02 -3.446185281412e+03 1.175083979186e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 402653184 MDV= 208439682 LenX= 208439682 LenY= 208400037 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026148. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 1.55D+02 3.18D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 5.92D+01 1.86D+00. 117 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 6.18D-02 2.43D-02. 115 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 1.72D-05 3.39D-04. 48 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 5.31D-10 3.23D-06. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 2.85D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 517 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.222 3.657 134.024 -1.522 -3.374 121.905 241.382 8.834 222.089 2.566 -20.210 225.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1826.600S 2017-06-15T09:23:21.000+02:00 -18.76880 -18.76149 -10.00615 -9.99721 -9.92799 -9.91249 -9.90514 -9.90011 -9.89088 -9.88751 -9.88532 -9.88525 -9.88379 -9.88301 -9.87704 -0.96659 -0.95681 -0.74857 -0.72453 -0.70338 -0.68502 -0.67694 -0.65019 -0.61292 -0.56820 -0.53202 -0.51610 -0.51039 -0.50624 -0.46127 -0.43813 -0.43261 -0.42130 -0.41515 -0.40258 -0.39264 -0.38397 -0.37989 -0.37490 -0.37250 -0.36788 -0.35422 -0.34855 -0.34681 -0.33199 -0.32929 -0.32180 -0.31442 -0.30589 -0.30433 -0.30289 -0.28646 -0.28509 -0.27594 -0.27409 -0.26976 -0.25942 -0.21446 -0.20370 -0.08174 -0.06601 0.06312 0.08063 0.08684 0.09143 0.09217 0.10395 0.10964 0.11009 0.11845 0.12179 0.13245 0.14016 0.14179 0.14699 0.15020 0.15585 0.15880 0.16290 0.16623 0.17272 0.17612 0.17760 0.18079 0.18475 0.18852 0.19678 0.19861 0.20308 0.21138 0.21872 0.22454 0.22861 0.23453 0.23810 0.24370 0.24507 0.25765 0.25975 0.27028 0.27562 0.27605 0.28121 0.28981 0.30159 0.30963 0.31117 0.31509 0.32508 0.33058 0.33906 0.35986 0.36839 0.37210 0.37938 0.38527 0.38981 0.41022 0.41784 0.43444 0.44535 0.44924 0.45041 0.47015 0.48063 0.48592 0.49441 0.50123 0.50621 0.51164 0.52647 0.53146 0.54804 0.56611 0.57781 0.59761 0.63460 0.69092 0.70468 0.71481 0.75491 0.78871 0.83661 0.84375 0.84958 0.86467 0.89386 0.89967 0.91121 0.93086 0.96046 0.96652 0.97374 0.98303 0.99155 1.00826 1.02047 1.02752 1.04042 1.06014 1.06691 1.08579 1.08805 1.09866 1.10339 1.11852 1.13695 1.14609 1.15193 1.17855 1.18576 1.18945 1.19556 1.21833 1.22698 1.26030 1.30880 1.32146 1.37668 1.46185 1.54493 1.65974 1.68839 22.39009 22.48475 22.51165 22.55818 22.59032 22.60444 22.62012 22.62186 22.64779 22.66634 22.68099 22.69156 22.69317 41.52729 41.53754 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 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 -0.196164 -0.196152 -0.387559 -0.378060 -0.385097 -0.435984 -0.373897 -0.218746 -0.353572 -0.356709 0.212506 0.174673 -0.696520 -0.778145 -0.775432 0.206039 0.185961 0.242438 0.178833 0.189208 0.199099 0.252306 0.195602 0.187949 0.193180 0.219884 0.186470 0.189681 0.194078 0.195995 0.215237 0.209009 0.210389 0.222724 0.251486 0.274887 0.241616 0.260573 0.242215 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 O O C C C C C C C C C C C C C -0.196164 -0.196152 0.004441 0.043210 0.003209 0.011924 0.007232 0.001138 0.022579 0.033363 0.212506 0.174673 -0.061885 -0.029048 -0.031028 0.00000 1.81144069e-01 -9.14100569e-01 1.46464141e+00 1.85222136e+02 3.65690252e+00 1.34024460e+02 -1.52248180e+00 -3.37368053e+00 1.21905040e+02 -24.3387 -7.3496 0.0003 0.0004 0.0007 5.4490 11.1177 18.1816 35.5617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.5502 18.0077 35.5039 48.5398 54.0345 64.2967 77.0026 97.2418 106.5537 111.8536 122.7390 130.3157 141.0182 143.2721 190.9954 207.8056 220.5655 258.6380 300.7354 328.9470 352.6244 405.2329 447.8039 461.1169 486.2438 552.9106 589.7877 625.2620 717.5640 718.9004 730.0239 758.7153 797.5954 840.1597 868.1478 887.4892 928.1593 940.6245 951.8970 975.7557 989.0267 1004.9731 1017.0400 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