Gaussian 09 GINC-KIMIK2075 CBGUSER 000033002 EM64L-G09RevD.01 2-May-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:12,13,6,4,9,3,10,5,11,7,14,8,15,1,2/E:(1,2)/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s9;s10;s8;s8;s11;s1s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17477.inp" -scrdir="/scratch/" chk=000033002.chk nprocshared=4 mem=3GB #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 000033002 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 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 11 11 12 12 12 13 13 13 14 14 14 15 41 15 4 5 16 17 6 18 19 7 20 21 9 22 23 8 24 25 12 13 28 10 26 27 11 29 30 14 31 32 33 34 35 36 37 38 15 39 40 1.3561 0.981 1.2242 1.5329 1.5308 1.0967 1.0971 1.5307 1.0969 1.0971 1.534 1.0959 1.0966 1.5329 1.0966 1.097 1.5405 1.0979 1.098 1.529 1.5315 1.0971 1.5323 1.0974 1.0976 1.5318 1.0969 1.0969 1.5264 1.0973 1.0974 1.0952 1.0942 1.0954 1.0955 1.0951 1.0952 1.5084 1.0955 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 9 9 22 5 5 5 8 8 24 7 7 7 12 12 13 6 6 6 10 10 26 9 9 9 11 11 29 10 10 10 14 14 31 8 8 8 33 33 34 8 8 8 36 36 37 11 11 11 15 15 39 1 1 2 1 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 41 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 13 28 13 28 28 10 26 27 26 27 27 11 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 2 14 14 111.9181 113.2405 109.3334 108.9037 109.2339 109.1229 106.8035 113.3896 109.2773 108.9047 109.0356 109.242 106.78 113.4819 108.4197 109.2302 109.3529 109.2199 106.9273 113.2948 109.4698 109.0482 109.1583 108.8699 106.7923 116.0642 108.1086 108.4875 108.4628 109.1189 106.1536 112.4839 109.6579 108.5359 109.7389 108.2362 108.0731 115.7081 108.7394 108.4791 108.8123 108.3736 106.3311 113.3729 108.9634 108.9625 109.1087 109.4235 106.7994 112.3659 109.4547 109.1676 109.5266 109.6471 106.5059 111.2669 111.2662 110.762 108.2149 107.9818 107.1863 111.322 110.8283 110.7913 108.0717 108.0267 107.6609 112.3877 109.8486 109.5931 108.1341 107.8849 108.9107 123.3919 112.647 123.9605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 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 7 7 7 13 13 13 28 28 28 7 7 7 12 12 12 28 28 28 6 6 6 26 26 26 27 27 27 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 39 39 40 40 1 1 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 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 14 14 14 14 14 14 15 15 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 2 14 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 10 26 27 10 26 27 10 26 27 12 13 28 12 13 28 12 13 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 11 29 30 11 29 30 11 29 30 14 31 32 14 31 32 14 31 32 15 39 40 15 39 40 15 39 40 1 2 1 2 1 2 0.105 179.837 -178.9188 -57.066 59.2335 59.0345 -179.1127 -62.8132 -57.3237 64.5291 -179.1714 176.1261 54.4242 -61.7554 -61.7716 176.5265 60.3469 54.6542 -67.0478 176.7726 -177.4582 60.4559 -56.0466 60.5542 -61.5317 -178.0342 -55.7989 -177.8848 65.6126 177.3206 55.2568 -59.4502 -61.4996 176.4366 61.7295 55.1965 -66.8673 178.4256 176.3346 -60.896 54.346 -61.4059 61.3634 176.6055 54.823 177.5923 -67.1657 60.0029 -177.5861 -59.7316 -178.1209 -55.7098 62.1447 -62.8961 59.515 177.3695 56.0263 -64.7322 176.1478 -66.3391 172.9025 53.7825 175.9345 55.1761 -63.944 -62.2196 58.0968 177.5459 61.81 -177.8736 -58.4245 179.638 -60.0456 59.4035 -177.5072 -55.799 60.382 59.762 -178.5298 -62.3488 -55.4624 66.2459 -177.5731 179.6911 57.7758 -58.4421 58.0642 -63.8511 179.931 -58.4551 179.6296 63.4117 177.3191 -62.2454 57.3737 -60.8066 59.629 179.248 55.7255 176.161 -64.2199 -176.8659 2.8643 61.7137 -118.5561 -55.9342 123.796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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= 10153 NPrTT= 49848 LenC2= 7801 LenP2D= 24623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.17D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00061 0.00231 0.00304 0.00324 0.00335 0.00339 0.00346 0.00352 0.00356 0.00381 0.00417 0.02255 0.03398 0.03431 0.03439 0.03441 0.03444 0.03471 0.03478 0.03543 0.03597 0.03606 0.04534 0.04717 0.04769 0.04790 0.04795 0.04798 0.04801 0.04808 0.04845 0.04901 0.05042 0.05191 0.05439 0.05458 0.05543 0.05597 0.08306 0.08374 0.08427 0.08441 0.08447 0.08458 0.08463 0.08697 0.09528 0.12156 0.12209 0.12238 0.12276 0.12287 0.12298 0.12303 0.12458 0.13318 0.14909 0.15898 0.15977 0.16007 0.16019 0.16051 0.16260 0.16816 0.17647 0.21056 0.21819 0.21895 0.21908 0.21916 0.21938 0.22033 0.22316 0.22661 0.23353 0.26855 0.28802 0.29140 0.29166 0.29194 0.29196 0.29329 0.29389 0.29469 0.29834 0.30189 0.30516 0.32445 0.33907 0.33910 0.33943 0.33955 0.33964 0.33979 0.34005 0.34007 0.34017 0.34022 0.34025 0.34034 0.34043 0.34052 0.34059 0.34107 0.34129 0.34171 0.34196 0.34205 0.34215 0.34240 0.34305 0.34501 0.37663 0.40412 0.51487 0.84348 RFO step: Lambda=-1.00915927D-09. 1 2 3 0.00324102 0.00001222 0.00000000 0.00001066 0.00000013 0.00000013 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 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 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 2.65939 1.88208 2.36244 2.91982 2.92087 2.09862 2.09832 2.92003 2.09828 2.09811 2.92093 2.09548 2.09882 2.91959 2.09824 2.09853 2.93412 2.09880 2.09994 2.92592 2.92445 2.10096 2.91977 2.09778 2.09766 2.91800 2.09870 2.09854 2.91063 2.09214 2.09166 2.09347 2.08793 2.09036 2.09295 2.09068 2.09035 2.86435 2.09311 2.09482 1.90188 1.97961 1.90626 1.90768 1.90651 1.90655 1.85296 1.97796 1.90772 1.90639 1.90698 1.90727 1.85340 1.97190 1.90081 1.90630 1.92086 1.90454 1.85579 1.97850 1.90647 1.90617 1.90785 1.90704 1.85366 2.00621 1.89383 1.91005 1.89496 1.89899 1.85376 1.95673 1.92850 1.87870 1.92724 1.88491 1.88517 1.97729 1.90765 1.90712 1.90706 1.90708 1.85356 1.97108 1.90493 1.90541 1.91258 1.91167 1.85452 1.95793 1.91681 1.91859 1.90932 1.90862 1.84939 1.92744 1.95370 1.93752 1.88295 1.88031 1.87922 1.93089 1.94251 1.94305 1.88051 1.87996 1.88436 1.97821 1.94215 1.93606 1.88288 1.87781 1.84011 2.12228 1.93640 2.22450 -0.00396 3.13413 -3.13628 -1.00486 1.01607 1.01601 -3.13575 -1.11481 -1.00431 1.12711 -3.13514 -3.12064 1.02246 -0.99747 -0.98988 -3.12998 1.13329 1.02995 -1.11014 -3.13007 -3.13040 1.02078 -0.99966 1.02095 -1.11105 -3.13149 -1.00006 -3.13207 1.13068 3.08527 0.96038 -1.05531 -1.06904 3.08925 1.07356 0.96111 -1.16378 3.10372 3.14159 -1.01058 1.01093 -1.01036 1.12066 -3.14102 1.01133 -3.14083 -1.11933 1.14875 -2.97651 -0.92176 -3.01015 -0.85223 1.20252 -0.99977 1.15815 -3.07029 1.04732 -1.05099 3.13170 -1.11131 3.07356 0.97307 3.11416 1.01586 -1.08464 -1.07374 1.01641 3.11963 1.10112 -3.09191 -0.98870 -3.12451 -1.03436 1.06886 3.14134 -1.00994 1.01025 1.00998 -3.14129 -1.12110 -1.01117 1.12074 3.14093 3.13403 1.00673 -1.02150 1.00642 -1.12088 3.13407 -1.02158 3.13430 1.10607 3.11593 -1.04148 1.00127 -1.03569 1.09009 3.13284 0.98259 3.10837 -1.13207 3.08159 -0.06376 0.92301 -2.22233 -1.05448 2.08337 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00023 -0.00022 -0.00023 -0.00024 -0.00023 -0.00024 -0.00206 -0.00195 -0.00199 -0.00204 -0.00194 -0.00197 -0.00206 -0.00195 -0.00199 -0.00132 -0.00133 -0.00130 -0.00139 -0.00140 -0.00137 -0.00136 -0.00137 -0.00135 -0.00086 -0.00085 -0.00088 -0.00075 -0.00075 -0.00077 -0.00081 -0.00081 -0.00083 -0.00038 -0.00031 -0.00031 -0.00039 -0.00031 -0.00032 -0.00038 -0.00031 -0.00031 -0.00053 -0.00051 -0.00051 -0.00057 -0.00055 -0.00055 -0.00056 -0.00053 -0.00054 -0.00239 -0.00175 -0.00174 -0.00248 -0.00184 -0.00183 -0.00247 -0.00183 -0.00183 -0.00639 -0.00684 -0.00704 -0.00749 -0.00704 -0.00749 2.65942 1.88208 2.36243 2.91981 2.92088 2.09862 2.09832 2.92003 2.09828 2.09811 2.92092 2.09547 2.09882 2.91959 2.09824 2.09853 2.93411 2.09881 2.09994 2.92593 2.92444 2.10096 2.91976 2.09778 2.09766 2.91799 2.09869 2.09854 2.91064 2.09217 2.09163 2.09348 2.08792 2.09036 2.09294 2.09068 2.09034 2.86435 2.09301 2.09492 1.90187 1.97962 1.90628 1.90766 1.90649 1.90657 1.85295 1.97796 1.90771 1.90640 1.90698 1.90726 1.85339 1.97190 1.90082 1.90629 1.92080 1.90459 1.85580 1.97851 1.90648 1.90616 1.90784 1.90705 1.85366 2.00624 1.89386 1.91002 1.89489 1.89901 1.85377 1.95678 1.92850 1.87867 1.92729 1.88485 1.88515 1.97729 1.90765 1.90712 1.90707 1.90708 1.85356 1.97109 1.90493 1.90542 1.91263 1.91160 1.85451 1.95792 1.91673 1.91868 1.90935 1.90859 1.84939 1.92752 1.95370 1.93749 1.88291 1.88029 1.87921 1.93089 1.94249 1.94305 1.88053 1.87998 1.88436 1.97821 1.94249 1.93573 1.88317 1.87751 1.84011 2.12228 1.93638 2.22452 -0.00440 3.13328 -3.13661 -1.00519 1.01574 1.01569 -3.13608 -1.11515 -1.00462 1.12680 -3.13546 -3.12129 1.02187 -0.99806 -0.99052 -3.13055 1.13270 1.02930 -1.11072 -3.13066 -3.13062 1.02056 -0.99987 1.02074 -1.11126 -3.13170 -1.00027 -3.13227 1.13048 3.08369 0.95884 -1.05687 -1.07066 3.08768 1.07197 0.95950 -1.16535 3.10213 3.14135 -1.01081 1.01069 -1.01059 1.12044 -3.14125 1.01109 -3.14106 -1.11956 1.14670 -2.97846 -0.92375 -3.01219 -0.85416 1.20054 -1.00183 1.15620 -3.07228 1.04600 -1.05231 3.13040 -1.11270 3.07217 0.97169 3.11280 1.01448 -1.08599 -1.07460 1.01556 3.11875 1.10037 -3.09266 -0.98947 -3.12532 -1.03516 1.06803 3.14095 -1.01025 1.00993 1.00960 3.14158 -1.12142 -1.01155 1.12043 3.14061 3.13350 1.00623 -1.02201 1.00584 -1.12143 3.13352 -1.02214 3.13377 1.10553 3.11354 -1.04323 0.99953 -1.03816 1.08825 3.13101 0.98012 3.10654 -1.13390 3.07520 -0.07060 0.91597 -2.22982 -1.06151 2.07588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.028216 0.003241 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.323062e-08 Optimization completed on the basis of negligible forces. -- 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 1 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 11 11 12 12 12 13 13 13 14 14 14 15 41 15 4 5 16 17 6 18 19 7 20 21 9 22 23 8 24 25 12 13 28 10 26 27 11 29 30 14 31 32 33 34 35 36 37 38 15 39 40 1.4073 0.996 1.2501 1.5451 1.5457 1.1105 1.1104 1.5452 1.1104 1.1103 1.5457 1.1089 1.1106 1.545 1.1103 1.1105 1.5527 1.1106 1.1112 1.5483 1.5476 1.1118 1.5451 1.1101 1.11 1.5441 1.1106 1.1105 1.5402 1.1071 1.1069 1.1078 1.1049 1.1062 1.1075 1.1063 1.1062 1.5157 1.1076 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 9 9 22 5 5 5 8 8 24 7 7 7 12 12 13 6 6 6 10 10 26 9 9 9 11 11 29 10 10 10 14 14 31 8 8 8 33 33 34 8 8 8 36 36 37 11 11 11 15 15 39 1 1 2 1 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 41 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 13 28 13 28 28 10 26 27 26 27 27 11 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 2 14 14 108.9699 113.4236 109.2208 109.3018 109.2347 109.2372 106.1668 113.3286 109.3041 109.2279 109.2617 109.2786 106.1918 112.9816 108.9083 109.2228 110.057 109.1221 106.3292 113.3598 109.2327 109.2153 109.3116 109.2651 106.2072 114.9471 108.5083 109.4379 108.5732 108.8042 106.2123 112.1122 110.4952 107.6417 110.4228 107.9977 108.012 113.2901 109.3005 109.2698 109.2664 109.2677 106.2013 112.9345 109.1445 109.1718 109.5827 109.5306 106.2559 112.1812 109.8253 109.9273 109.396 109.3556 105.9622 110.4341 111.9389 111.0119 107.885 107.7336 107.6711 110.6319 111.2978 111.3286 107.7453 107.7137 107.9658 113.3428 111.277 110.9283 107.8809 107.5908 105.4304 121.5977 110.9473 127.4546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 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 7 7 7 13 13 13 28 28 28 7 7 7 12 12 12 28 28 28 6 6 6 26 26 26 27 27 27 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 39 39 40 1 1 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 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 14 14 14 14 14 15 15 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 2 14 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:12,13,6,4,9,3,10,5,11,7,14,8,15,1,2/E:(1,2)/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s9;s10;s8;s8;s11;s1s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272716 0.000000 10.073544 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0.20405 1.17431 0.81417 0.72621 0.52779 0.86068 0.86113 0.90031 0.02624 0.01924 0.12224 1.17427 0.81419 0.72471 0.60502 0.86397 0.88672 0.92200 0.04327 0.14823 0.20418 1.17426 0.81419 0.72413 0.60764 0.86651 0.88798 0.91980 0.04583 0.14360 0.19814 1.17425 0.81424 0.72447 0.60458 0.85063 0.89308 0.93494 0.04030 0.11391 0.22792 1.17423 0.81431 0.72699 0.68215 0.92286 0.89670 0.90200 0.23133 0.18144 0.19670 1.17424 0.81427 0.72721 0.68184 0.89288 0.90431 0.92025 0.17882 0.19473 0.23557 1.17420 0.81417 0.72890 0.61785 0.86193 0.90713 0.93902 0.07369 0.15557 0.22838 1.17460 0.81394 0.80936 0.20742 0.86619 0.86810 0.72342 0.10170 0.10184 0.17904 0.51946 0.28168 0.51917 0.28456 0.51924 0.28120 0.51920 0.28273 0.52068 0.27158 0.51938 0.28401 0.51949 0.27964 0.51914 0.28550 0.51958 0.28672 0.51830 0.28962 0.51901 0.28089 0.51880 0.28587 0.52237 0.27463 0.51922 0.28807 0.51928 0.28557 0.51645 0.26296 0.51619 0.26382 0.51469 0.27789 0.51752 0.25683 0.51554 0.27263 0.51481 0.27567 0.51632 0.26895 0.51597 0.27001 0.51173 0.23752 0.51172 0.23929 0.47815 0.14396 -0.0312 1.4144 -0.2433 1.4355 -90.1977 -102.1234 -93.6460 -7.4416 2.5709 1.7378 5.1246 -6.8011 1.6764 -7.4416 2.5709 1.7378 -232.6826 3.4630 2.2752 6.2739 22.5334 -3.1768 -27.9576 0.7407 1.0861 -11.8708 -12901.0351 -496.8920 -201.3293 -90.4471 94.1917 -5.4120 4.3753 4.0205 -7.7267 -2792.2168 -2443.2164 -110.6980 56.2871 19.3268 14.9596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:12,13,6,4,9,3,10,5,11,7,14,8,15,1,2/E:(1,2)/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s9;s10;s8;s8;s11;s1s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320978 0.000000 10.131061 9.336789 0.000000 8.884049 7.910176 1.545102 0.000000 11.457564 10.471491 1.545659 2.583630 0.000000 7.549434 6.841133 2.581852 1.545214 3.966163 0.000000 12.708164 11.867206 2.577560 3.963001 1.545692 5.159350 0.000000 14.057273 13.073370 3.983684 5.194587 2.612366 6.533558 1.552671 0.000000 6.319716 5.372431 3.964866 2.582215 5.165838 1.544983 6.507550 7.776182 0.000000 4.968536 4.447132 5.162891 3.964554 6.511328 2.581064 7.740311 9.100697 1.545073 0.000000 3.788172 2.917926 6.504361 5.157284 7.740906 3.959403 9.066867 10.350976 2.575073 1.544137 0.000000 14.431984 13.310223 4.610746 5.619782 3.185063 7.024083 2.572545 1.548331 8.146811 9.527762 10.692663 0.000000 15.231421 14.383493 5.113358 6.477287 3.951758 7.690238 2.547217 1.547554 9.033661 10.268204 11.594902 2.542535 0.000000 2.408975 2.482957 7.722629 6.489092 9.056194 5.140838 10.299961 11.653065 3.944389 2.559789 1.540240 12.044985 12.825717 0.000000 1.407290 1.250149 9.036683 7.710248 10.293834 6.469113 11.606984 12.903713 5.128118 3.921592 2.553415 13.228872 14.135780 1.515748 0.000000 10.181815 9.553444 1.110543 2.179549 2.180218 2.812286 2.794995 4.239178 4.250121 5.279844 6.681238 5.171927 5.149842 7.798169 9.162622 0.000000 10.196818 9.539181 1.110385 2.180481 2.180132 2.808253 2.813021 4.284500 4.254601 5.280914 6.686556 4.754884 5.275691 7.803402 9.163344 1.775656 0.000000 9.029080 7.879435 2.180493 1.110362 2.810614 2.180043 4.257968 5.335147 2.815622 4.255766 5.279753 5.447393 6.720527 6.675196 7.795782 3.095773 2.539351 0.000000 9.008106 7.895217 2.179439 1.110273 2.814396 2.180195 4.247474 5.302314 2.806495 4.249840 5.270160 5.819791 6.624123 6.664862 7.791852 2.532240 3.095598 1.775712 0.000000 11.568087 10.449058 2.174744 2.811839 1.108881 4.249888 2.189616 2.883962 5.285587 6.689594 7.822083 2.872501 4.337768 9.187887 10.356909 3.091363 2.525580 2.582387 3.143409 0.000000 11.550730 10.454009 2.180140 2.806290 1.110647 4.251684 2.178861 2.822664 5.276522 6.685919 7.811885 3.521003 4.194466 9.179750 10.350647 2.540288 3.095685 3.122594 2.579731 1.776424 0.000000 7.636484 7.110162 2.814567 2.179650 4.254486 1.110340 5.284136 6.722695 2.180469 2.810169 4.249240 7.117800 7.802578 5.260734 6.642394 3.144090 2.583904 2.531501 3.095464 4.436579 4.786716 0.000000 7.621088 7.140582 2.804882 2.179538 4.251122 1.110492 5.266235 6.689084 2.179980 2.809934 4.248946 7.401201 7.709834 5.256934 6.648783 2.577616 3.121220 3.095362 2.539186 4.781746 4.448222 1.776049 0.000000 12.699457 11.993327 2.770318 4.214221 2.170850 5.233678 1.110639 2.177806 6.641920 7.771463 9.148613 3.515210 2.682239 10.308164 11.657784 2.525700 3.095862 4.759015 4.409140 3.094685 2.540156 5.419298 5.103157 0.000000 12.789656 12.052216 2.828086 4.271287 2.183398 5.302592 1.111241 2.181272 6.712560 7.847337 9.224802 2.784157 2.828533 10.389204 11.733266 3.146162 2.607855 4.466527 4.800634 2.532282 3.097141 5.191729 5.470964 1.776947 0.000000 6.515167 5.316976 4.256664 2.811406 5.286242 2.180143 6.695927 7.874875 1.110095 2.179782 2.801924 8.033254 9.214527 4.236495 5.247480 4.788308 4.455194 2.588207 3.127081 5.170580 5.452473 2.536657 3.095783 7.004639 6.844598 0.000000 6.497720 5.358750 4.249594 2.811057 5.283068 2.179701 6.681124 7.845663 1.110035 2.179754 2.802454 8.284922 9.135443 4.232321 5.256395 4.436233 4.785954 3.141806 2.577956 5.469240 5.157685 3.095740 2.535032 6.762278 7.057876 1.775419 0.000000 14.062765 12.985321 4.215157 5.242847 2.784101 6.646657 2.166369 1.111779 7.780708 9.158732 10.333106 2.167287 2.166798 11.679803 12.877177 4.389260 4.766095 5.436654 5.114474 3.142515 2.535958 7.010299 6.757587 2.541744 3.083027 7.915249 7.691989 0.000000 5.079125 4.897319 5.275496 4.249841 6.686327 2.807466 7.809482 9.210549 2.178562 1.110582 2.183415 9.806749 10.280397 2.787808 4.213627 5.156138 5.451366 4.787603 4.442581 7.037212 6.810271 3.131285 2.578590 7.681654 7.959609 3.094516 2.533878 9.237163 0.000000 5.101149 4.851477 5.281431 4.250370 6.689129 2.808003 7.822406 9.235750 2.178856 1.110501 2.182681 9.595232 10.351037 2.793844 4.202297 5.462409 5.163356 4.444057 4.782771 6.807837 7.036655 2.579530 3.132026 7.896214 7.771178 2.534398 3.094652 9.424343 1.776817 0.000000 4.076807 2.887405 6.685984 5.279214 7.823216 4.252042 9.196329 10.406949 2.807815 2.183952 1.107113 10.800524 11.678634 2.175002 2.799583 6.806884 7.040190 5.462237 5.156425 7.949529 7.736134 4.787222 4.448348 9.241564 9.482660 3.125684 2.578526 10.270433 2.546422 3.099709 0.000000 4.094795 2.806701 6.697277 5.287787 7.833770 4.257913 9.214324 10.437250 2.815910 2.185074 1.106861 10.618829 11.747706 2.174293 2.775422 7.045835 6.826209 5.175057 5.459987 7.757413 7.944114 4.451450 4.792144 9.425853 9.332126 2.586860 3.138061 10.447002 3.100952 2.541297 1.767719 0.000000 14.534389 13.506952 4.786779 5.873946 3.571407 7.161486 2.828794 2.195970 8.343490 9.646101 10.858401 1.107814 2.823436 12.152261 13.370940 5.395680 4.669765 5.647845 6.264810 3.181725 4.179132 7.082085 7.576578 3.796217 2.583498 8.191539 8.621994 3.095533 9.955815 9.585440 11.075769 10.754066 0.000000 13.760050 12.520246 4.311487 5.057752 2.883710 6.519086 2.852201 2.212783 7.497097 8.931969 10.000428 1.104882 3.517843 11.400546 12.515083 5.036214 4.540268 4.731263 5.215354 2.270060 3.141540 6.668862 7.017451 3.885076 3.156540 7.284375 7.604479 2.517511 9.299706 9.039975 10.082785 9.854811 1.788803 0.000000 15.439884 14.248857 5.660872 6.624176 4.186074 8.064935 3.536113 2.202084 9.142573 10.554693 11.681062 1.106171 2.767512 13.060940 14.214043 6.176709 5.853936 6.430147 6.730796 3.876553 4.348025 8.199544 8.432447 4.356391 3.799467 9.006998 9.219121 2.530053 10.835778 10.656079 11.743212 11.587891 1.788121 1.785042 0.000000 15.371100 14.618013 5.301229 6.740282 4.303596 7.851902 2.812387 2.197604 9.255496 10.417638 11.793502 2.821227 1.107544 12.968085 14.315185 5.383234 5.229636 6.939235 7.056528 4.603283 4.789780 7.807422 7.900774 3.013669 2.641533 9.407392 9.484172 3.096667 10.452027 10.382567 11.977794 11.924010 2.650372 3.851101 3.142577 0.000000 15.154746 14.405804 5.179284 6.576304 4.198293 7.688564 2.795457 2.205142 9.064458 10.231019 11.587642 3.514838 1.106341 12.766332 14.103766 4.977175 5.422860 6.991699 6.652939 4.822001 4.327437 7.860166 7.549392 2.467071 3.205420 9.374763 9.115070 2.514963 10.124347 10.359168 11.632413 11.842808 3.846488 4.382403 3.783880 1.788173 0.000000 16.187363 15.253549 6.077170 7.364457 4.795346 8.650220 3.520100 2.205398 9.939169 11.225958 12.510060 2.779228 1.106164 13.782239 15.059377 6.157236 6.286109 7.538674 7.434468 5.060094 4.906959 8.800815 8.702876 3.717698 3.837387 10.073493 9.987440 2.528277 11.264112 11.340809 12.552466 12.628733 3.162568 3.790491 2.543947 1.787671 1.789566 0.000000 2.594452 3.195114 7.837877 6.703870 9.220554 5.297368 10.391650 11.777359 4.266493 2.827674 2.199393 12.304018 12.875160 1.107629 2.134315 7.755365 7.960739 7.060489 6.822960 9.480319 9.306278 5.479942 5.177920 10.280853 10.515081 4.801053 4.453657 11.778002 2.599366 3.157847 2.548410 3.105150 12.437805 11.726314 13.325583 13.036555 12.720886 13.852261 0.000000 2.648295 3.153967 7.820884 6.688347 9.205635 5.276018 10.380670 11.779245 4.253394 2.804667 2.195668 12.122514 12.910434 1.108533 2.131183 7.936814 7.743329 6.822237 7.036096 9.298585 9.458252 5.159753 5.446615 10.417929 10.351080 4.456608 4.785960 11.909174 3.115657 2.580417 3.103680 2.558919 12.128570 11.511159 13.167549 12.958314 12.884811 13.895185 1.763254 0.000000 0.995955 2.389233 10.964881 9.666448 12.248883 8.387099 13.540142 14.856562 7.086120 5.813758 4.515513 15.191866 16.067006 3.274704 1.970692 11.047592 11.057892 9.759382 9.744299 12.320863 12.306403 8.506404 8.499431 13.558628 13.643880 7.204917 7.197421 14.832140 5.977050 5.985836 4.685703 4.688613 15.315171 14.480643 16.181465 16.229153 16.008694 17.003290 3.519122 3.553004 0.000000 3.1545696 0.0883237 0.0869020 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= 184 184 185 185 185 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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= 10153 NPrTT= 49848 LenC2= 7752 LenP2D= 24461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.20D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 184 184 184 184 184 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -660.056916537513 -660.234724270004 -0.177807732492 -660.409465967181 -0.174741697177 -659.037129185079 1.372336782103 -660.390704567211 -1.353575382132 -660.554387599972 -0.163683032762 -660.554475272056 -0.000087672084 -660.554970727239 -0.000495455183 -660.554979780056 -0.000009052817 -660.554664823736 0.000314956320 -660.554664754290 0.000000069447 -660.554664946951 -0.000000192662 -660.554665081539 -0.000000134588 -660.554665095110 -0.000000013570 -660.554665095555 -0.000000000445 -660.554665095551 0.000000000004 -660.554665095567 -0.000000000016 -660.554665096 17 6.578700225673e+02 -3.391387861836e+03 1.146155740518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 402653184 MDV= 192312961 LenX= 192312961 LenY= 192271716 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22811778e-02 5.56473587e-01 -9.57199002e-02 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 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 -0.017576687 0.026384634 -0.006562448 -0.006364883 -0.043738206 0.010042986 -0.000389725 -0.002121973 -0.000352279 0.000392663 0.002452160 -0.000104128 0.002482263 0.000015772 -0.001119756 -0.004034609 0.000412508 0.000801972 -0.003093030 -0.001374118 0.002177955 -0.001119446 0.004178456 -0.005314854 -0.000507060 -0.002925740 0.001237105 0.002061141 0.001263487 -0.000116693 0.004082190 -0.001769914 0.000036088 -0.001594237 -0.004499593 0.002113052 0.001694563 0.000536492 0.004234225 0.000792785 -0.002320354 -0.001048532 0.026766893 0.016052664 -0.002819151 -0.000514429 0.007021144 0.004831868 0.000755860 0.004557311 -0.007184148 0.000665679 -0.006970544 -0.004747772 -0.000915203 -0.004354831 0.007064971 -0.000162074 -0.007277195 -0.004261384 -0.000364861 -0.004375945 0.007689937 0.000955569 0.004379697 -0.007413080 0.000177744 0.007390515 0.004653204 0.000503942 0.007105428 0.004571503 0.001639052 0.002858116 -0.007910314 -0.000147284 -0.007017561 -0.004722078 0.000120591 -0.004527315 0.007167250 -0.001051359 -0.002679754 0.008369705 0.000443445 0.007616982 0.004799994 -0.000512833 0.004672053 -0.007501796 -0.000217122 -0.003658479 0.004943786 -0.001063877 -0.005476523 -0.002893937 -0.000349172 0.002332791 -0.007315636 -0.005157912 -0.005466732 -0.000374655 0.006367121 -0.003155515 0.000472679 0.000146819 0.002244991 -0.006882910 0.000114175 0.006644888 0.003706913 0.006679301 -0.002732424 0.000874332 -0.001369638 0.008578712 0.001648515 -0.001457017 0.007572726 -0.004422734 -0.008879339 -0.007828810 0.001630248 0.043738206 0.007040117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.562692276956 -660.562722941472 -0.000030664516 -660.562722935404 0.000000006068 -660.562722956018 -0.000000020614 -660.562723139516 -0.000000183498 -660.562723141034 -0.000000001518 -660.562723141087 -0.000000000052 -660.562723141091 -0.000000000004 -660.562723141 8 6.570163016891e+02 -3.370151972667e+03 1.136062977438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 402653184 MDV= 192312961 LenX= 192312961 LenY= 192271716 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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22.678444 22.689060 22.694837 22.698648 41.452512 41.522039 29.116239 29.117236 15.957875 15.955914 15.958027 15.960153 15.958100 15.958092 15.958100 15.958134 15.958042 15.957976 15.957899 15.957088 15.957311 2.510539 2.858856 1.352962 1.325973 1.363484 1.399149 1.440366 1.493098 1.337638 1.565490 1.626270 1.463754 1.266703 1.218491 1.238103 1.626251 0.959033 0.879816 2.213280 0.961792 1.013042 1.013198 1.096509 1.162682 1.174354 1.278291 1.359133 1.807392 1.260665 1.039161 1.249115 1.270910 1.185640 1.115769 1.192999 1.210053 1.366595 1.245958 1.469371 1.914744 1.055384 1.092638 1.174861 1.544636 2.427817 2.264909 1.558393 1.095321 0.953638 1.049649 0.944769 1.030374 1.072951 1.017310 1.073381 1.069180 1.147231 1.247715 2.130941 1.150913 1.110450 1.115898 1.139206 0.912180 1.416857 1.336465 1.420977 1.131045 1.145680 1.190161 1.097787 1.165835 1.084004 0.995279 1.307215 1.350019 1.385923 1.124759 1.468682 1.396163 1.604513 1.517066 1.504158 1.474223 1.411918 1.383068 1.312337 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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 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 -0.394413 -0.218448 -0.394530 -0.392541 -0.402631 -0.398446 -0.387241 -0.032313 -0.386553 -0.382090 -0.378307 -0.728707 -0.724104 -0.500845 0.154380 0.198858 0.196271 0.199558 0.198070 0.207741 0.196612 0.200862 0.195357 0.193691 0.192084 0.200104 0.195326 0.202998 0.192717 0.195154 0.220584 0.219994 0.207418 0.225648 0.211834 0.209517 0.214727 0.214027 0.250755 0.248990 0.377891 0.00000 -9.89460 -9.89195 -9.88722 -9.88559 -9.88410 -9.88349 -9.88231 -9.88132 -9.87503 -9.87459 -1.01505 -0.93523 -0.73764 -0.72937 -0.71337 -0.68785 -0.65467 -0.61633 -0.60543 -0.57767 -0.54310 -0.51815 -0.51337 -0.50783 -0.48911 -0.44231 -0.43839 -0.42326 -0.41023 -0.40899 -0.39403 -0.38375 -0.37798 -0.36916 -0.36547 -0.35465 -0.34557 -0.33613 -0.33351 -0.32849 -0.32445 -0.31457 -0.30519 -0.30115 -0.29103 -0.28640 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80906 -18.76742 -10.03788 -9.91696 -9.89586 -9.89460 -9.89195 -9.88722 -9.88559 -9.88410 -9.88349 -9.88231 -9.88132 -9.87503 -9.87459 -1.01505 -0.93523 -0.73764 -0.72937 -0.71337 -0.68785 -0.65467 -0.61633 -0.60543 -0.57767 -0.54310 -0.51815 -0.51337 -0.50783 -0.48911 -0.44231 -0.43839 -0.42326 -0.41023 -0.40899 -0.39403 -0.38375 -0.37798 -0.36916 -0.36547 -0.35465 -0.34557 -0.33613 -0.33351 -0.32849 -0.32445 -0.31457 -0.30519 -0.30115 -0.29103 -0.28640 -0.28455 -0.27894 -0.27680 -0.27442 -0.27111 -0.26743 -0.26607 -0.25049 -0.23296 -0.05057 0.03877 0.07999 0.08449 0.08813 0.08967 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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 40 H 1S 2S 41 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 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|40 H 1S|2S|41 H 1S|2S 1.13238 0.85936 0.95499 0.89076 0.98807 1.18891 1.26392 0.20475 0.42031 0.51477 1.13255 0.85916 0.97812 0.85278 1.30692 1.05294 1.01415 0.45013 0.21774 0.36668 1.17431 0.81421 0.72319 0.62087 0.85925 0.87994 0.91146 0.04693 0.14762 0.20357 1.17431 0.81421 0.72338 0.61955 0.85907 0.88062 0.91167 0.05015 0.14811 0.20576 1.17430 0.81420 0.72327 0.62060 0.85961 0.88237 0.91142 0.05101 0.15444 0.20316 1.17431 0.81421 0.72346 0.61900 0.85940 0.88066 0.91124 0.04955 0.14852 0.20342 1.17433 0.81419 0.72426 0.62657 0.85923 0.87899 0.90876 0.04295 0.14423 0.20058 1.17436 0.81418 0.72483 0.54505 0.85430 0.85504 0.88931 0.01982 0.02539 0.11873 1.17431 0.81421 0.72330 0.62062 0.85764 0.88135 0.91324 0.04745 0.14625 0.20676 1.17430 0.81422 0.72289 0.62211 0.85958 0.88170 0.91155 0.04562 0.14497 0.19187 1.17428 0.81426 0.72320 0.61978 0.84467 0.88872 0.92779 0.04625 0.11976 0.21745 1.17427 0.81434 0.72563 0.69129 0.91534 0.89243 0.89109 0.23430 0.18665 0.18968 1.17428 0.81430 0.72537 0.69513 0.88702 0.89563 0.91412 0.18119 0.19398 0.23548 1.17424 0.81418 0.72694 0.63571 0.85347 0.90340 0.93168 0.06798 0.15682 0.22362 1.17473 0.81392 0.81089 0.24994 0.85938 0.84255 0.70507 0.10313 0.08361 0.18588 0.51379 0.29580 0.51380 0.29260 0.51376 0.29207 0.51384 0.29242 0.51524 0.28182 0.51348 0.29838 0.51388 0.29254 0.51379 0.29355 0.51414 0.29775 0.51290 0.29941 0.51355 0.28989 0.51360 0.29030 0.51648 0.29251 0.51363 0.29517 0.51364 0.29502 0.51242 0.27157 0.51200 0.26828 0.50991 0.28723 0.51308 0.26589 0.51129 0.27844 0.51019 0.28416 0.51171 0.27592 0.51137 0.27735 0.50613 0.24147 0.50566 0.24255 0.47362 0.15146 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 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 -0.418224 -0.231164 -0.381342 -0.386833 -0.394373 -0.383764 -0.374094 -0.021020 -0.385114 -0.368812 -0.376153 -0.715018 -0.716503 -0.488036 0.170907 0.190407 0.193599 0.194177 0.193735 0.202935 0.188144 0.193583 0.192657 0.188108 0.187692 0.196566 0.196105 0.191009 0.191197 0.191339 0.216003 0.219714 0.202861 0.221036 0.210275 0.205649 0.212360 0.211278 0.252398 0.251795 0.374916 0.00000 1.81389634e-01 5.61919941e-01 -9.81397518e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4610 1.4283 -0.2494 1.5214 -96.0880 -102.0241 -94.1996 -8.0825 2.2452 1.5068 1.3492 -4.5868 3.2376 -8.0825 2.2452 1.5068 -177.1518 1.1078 2.9770 9.5189 32.9243 -3.1231 -27.1904 0.3276 1.4108 -10.6596 -13630.9386 -489.6910 -213.1632 -174.1297 77.0030 18.6751 1.6882 13.2189 -13.0605 -2869.0970 -2510.4185 -112.7356 45.9192 18.6008 23.6955 0 -660.5627231 4.661E-9 9.805E-6 1.0031139,-3.4102095,2.4070957,-6.0091682,1.6692249,1.1202358 C01 [X(C13H26O2)] 0.1813896 0.5619199 -0.0981398 @ 0.000000435 -0.000004424 -0.000006321 -0.000000966 -0.000003066 0.000016797 -0.000005293 -0.000002528 -0.000004605 0.000004079 0.000005935 0.000003796 0.000002816 0.000004234 0.000004386 -0.000000924 -0.000001731 -0.000006799 -0.000000960 0.000000578 -0.000006036 -0.000000451 0.000008311 0.000002450 -0.000000555 -0.000000015 0.000004382 -0.000000382 -0.000001468 -0.000007089 -0.000006061 0.000001147 0.000005559 0.000000109 -0.000009258 0.000019091 0.000003548 0.000006415 -0.000009167 0.000001975 -0.000014802 -0.000003097 0.000004958 0.000005975 0.000006359 0.000000401 0.000008789 -0.000018961 -0.000000970 -0.000014147 -0.000010737 0.000000122 -0.000006386 0.000015846 0.000000014 0.000015840 0.000008661 0.000001315 -0.000002650 0.000015729 -0.000000069 0.000016281 0.000008679 -0.000001490 -0.000015584 -0.000010550 0.000000197 0.000006102 -0.000018878 -0.000001850 0.000008702 -0.000018533 -0.000000479 -0.000011817 -0.000010235 0.000001119 -0.000007006 0.000016268 0.000000249 0.000015924 0.000007754 -0.000000020 0.000018867 0.000007591 -0.000000898 0.000004348 -0.000018965 -0.000000461 -0.000017090 -0.000010627 0.000000538 0.000012905 0.000006329 0.000002337 -0.000008209 0.000017066 -0.000001309 -0.000020493 0.000013847 0.000002804 -0.000006307 0.000029572 0.000001291 -0.000001936 0.000024234 -0.000000784 -0.000008081 -0.000014653 -0.000000794 0.000016730 -0.000021298 -0.000001539 0.000011140 -0.000001436 -0.000000962 0.000008916 -0.000022717 -0.000001484 -0.000015685 -0.000012625 0.000000395 -0.000004459 -0.000001066 188.13789999999995 AuxInfo=1/0/N:12,13,6,4,9,3,10,5,11,7,14,8,15,1,2/E:(1,2)/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s9;s10;s8;s8;s11;s1s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000033002 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:12,13,6,4,9,3,10,5,11,7,14,8,15,1,2/E:(1,2)/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s9;s10;s8;s8;s11;s1s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4549.inp" -scrdir="/scratch/" chk=000033002-Freq.chk nprocshared=8 mem=31GB #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 000033002 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000033 0.106485 0.026902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.265080e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 916.5099397234 202 464 202 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 188.13789999999995 AuxInfo=1/0/N:12,13,6,4,9,3,10,5,11,7,14,8,15,1,2/E:(1,2)/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s9;s10;s8;s8;s11;s1s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320978 0.000000 10.131061 9.336789 0.000000 8.884048 7.910175 1.545102 0.000000 11.457565 10.471492 1.545660 2.583631 0.000000 7.549435 6.841133 2.581852 1.545214 3.966164 0.000000 12.708165 11.867206 2.577561 3.963001 1.545692 5.159351 0.000000 14.057274 13.073370 3.983684 5.194587 2.612366 6.533558 1.552671 0.000000 6.319716 5.372430 3.964866 2.582214 5.165838 1.544983 6.507550 7.776182 0.000000 4.968536 4.447131 5.162891 3.964554 6.511329 2.581064 7.740311 9.100697 1.545074 0.000000 3.788173 2.917926 6.504361 5.157283 7.740906 3.959403 9.066867 10.350975 2.575072 1.544136 0.000000 14.431985 13.310223 4.610747 5.619783 3.185063 7.024083 2.572545 1.548331 8.146811 9.527763 10.692662 0.000000 15.231422 14.383494 5.113358 6.477288 3.951758 7.690238 2.547217 1.547554 9.033661 10.268204 11.594902 2.542535 0.000000 2.408975 2.482958 7.722628 6.489092 9.056194 5.140838 10.299962 11.653065 3.944389 2.559789 1.540241 12.044985 12.825717 0.000000 1.407291 1.250148 9.036682 7.710247 10.293834 6.469113 11.606984 12.903713 5.128118 3.921591 2.553415 13.228871 14.135780 1.515748 0.000000 10.181815 9.553443 1.110544 2.179549 2.180218 2.812286 2.794996 4.239179 4.250121 5.279844 6.681238 5.171927 5.149843 7.798168 9.162622 0.000000 10.196819 9.539182 1.110385 2.180481 2.180131 2.808253 2.813021 4.284499 4.254602 5.280914 6.686556 4.754884 5.275691 7.803402 9.163344 1.775656 0.000000 9.029080 7.879435 2.180493 1.110362 2.810615 2.180043 4.257968 5.335147 2.815622 4.255766 5.279753 5.447394 6.720528 6.675196 7.795781 3.095774 2.539351 0.000000 9.008107 7.895217 2.179439 1.110273 2.814396 2.180196 4.247474 5.302313 2.806495 4.249840 5.270160 5.819791 6.624123 6.664863 7.791852 2.532241 3.095598 1.775713 0.000000 11.568087 10.449059 2.174744 2.811840 1.108882 4.249888 2.189617 2.883962 5.285587 6.689594 7.822083 2.872501 4.337768 9.187887 10.356909 3.091365 2.525580 2.582388 3.143410 0.000000 11.550730 10.454008 2.180140 2.806290 1.110647 4.251684 2.178862 2.822664 5.276521 6.685919 7.811885 3.521004 4.194466 9.179750 10.350646 2.540288 3.095685 3.122595 2.579731 1.776425 0.000000 7.636484 7.110162 2.814567 2.179650 4.254487 1.110340 5.284136 6.722695 2.180470 2.810169 4.249240 7.117800 7.802578 5.260734 6.642394 3.144090 2.583905 2.531502 3.095465 4.436580 4.786716 0.000000 7.621089 7.140583 2.804881 2.179537 4.251122 1.110493 5.266235 6.689083 2.179981 2.809935 4.248946 7.401201 7.709834 5.256935 6.648783 2.577615 3.121220 3.095362 2.539186 4.781746 4.448222 1.776049 0.000000 12.699458 11.993327 2.770318 4.214222 2.170851 5.233679 1.110639 2.177806 6.641920 7.771464 9.148613 3.515211 2.682239 10.308164 11.657785 2.525701 3.095862 4.759015 4.409140 3.094686 2.540157 5.419298 5.103157 0.000000 12.789656 12.052216 2.828086 4.271287 2.183398 5.302592 1.111240 2.181272 6.712560 7.847337 9.224801 2.784157 2.828533 10.389204 11.733266 3.146163 2.607855 4.466527 4.800634 2.532282 3.097141 5.191729 5.470963 1.776947 0.000000 6.515167 5.316977 4.256664 2.811405 5.286242 2.180143 6.695927 7.874875 1.110095 2.179782 2.801924 8.033254 9.214527 4.236496 5.247480 4.788307 4.455194 2.588207 3.127081 5.170579 5.452472 2.536657 3.095783 7.004639 6.844598 0.000000 6.497721 5.358750 4.249593 2.811056 5.283068 2.179701 6.681124 7.845662 1.110035 2.179754 2.802454 8.284921 9.135442 4.232322 5.256395 4.436233 4.785954 3.141805 2.577956 5.469240 5.157684 3.095740 2.535032 6.762278 7.057875 1.775420 0.000000 14.062766 12.985322 4.215158 5.242848 2.784102 6.646657 2.166370 1.111779 7.780709 9.158732 10.333106 2.167288 2.166798 11.679804 12.877177 4.389261 4.766095 5.436654 5.114474 3.142516 2.535959 7.010300 6.757587 2.541745 3.083027 7.915249 7.691989 0.000000 5.079125 4.897319 5.275496 4.249840 6.686327 2.807466 7.809482 9.210549 2.178562 1.110582 2.183414 9.806749 10.280397 2.787808 4.213627 5.156137 5.451366 4.787603 4.442581 7.037212 6.810270 3.131284 2.578591 7.681654 7.959608 3.094516 2.533878 9.237163 0.000000 5.101149 4.851477 5.281431 4.250370 6.689130 2.808003 7.822406 9.235750 2.178856 1.110501 2.182681 9.595232 10.351038 2.793844 4.202297 5.462410 5.163357 4.444057 4.782772 6.807838 7.036655 2.579530 3.132027 7.896215 7.771179 2.534398 3.094653 9.424344 1.776816 0.000000 4.076808 2.887405 6.685983 5.279213 7.823216 4.252041 9.196329 10.406949 2.807814 2.183951 1.107113 10.800523 11.678634 2.175002 2.799584 6.806883 7.040190 5.462236 5.156425 7.949529 7.736133 4.787222 4.448348 9.241564 9.482659 3.125684 2.578526 10.270433 2.546422 3.099709 0.000000 4.094796 2.806701 6.697277 5.287787 7.833771 4.257913 9.214325 10.437250 2.815910 2.185073 1.106862 10.618829 11.747707 2.174294 2.775421 7.045835 6.826210 5.175057 5.459987 7.757414 7.944114 4.451450 4.792145 9.425854 9.332126 2.586860 3.138062 10.447003 3.100952 2.541297 1.767719 0.000000 14.534389 13.506952 4.786779 5.873947 3.571408 7.161486 2.828795 2.195970 8.343490 9.646102 10.858401 1.107814 2.823437 12.152261 13.370939 5.395681 4.669764 5.647846 6.264810 3.181725 4.179133 7.082085 7.576578 3.796217 2.583498 8.191538 8.621994 3.095534 9.955815 9.585441 11.075768 10.754066 0.000000 13.760050 12.520246 4.311487 5.057752 2.883710 6.519086 2.852201 2.212783 7.497097 8.931969 10.000427 1.104882 3.517843 11.400546 12.515082 5.036214 4.540268 4.731263 5.215354 2.270059 3.141541 6.668863 7.017451 3.885076 3.156540 7.284375 7.604478 2.517510 9.299706 9.039976 10.082784 9.854811 1.788804 0.000000 15.439884 14.248857 5.660872 6.624176 4.186073 8.064936 3.536113 2.202084 9.142573 10.554693 11.681061 1.106171 2.767512 13.060940 14.214043 6.176710 5.853936 6.430147 6.730796 3.876553 4.348025 8.199544 8.432447 4.356391 3.799467 9.006997 9.219120 2.530052 10.835778 10.656079 11.743212 11.587891 1.788122 1.785042 0.000000 15.371100 14.618013 5.301229 6.740282 4.303596 7.851902 2.812386 2.197605 9.255496 10.417638 11.793501 2.821227 1.107544 12.968085 14.315184 5.383235 5.229635 6.939235 7.056528 4.603283 4.789780 7.807422 7.900774 3.013668 2.641533 9.407391 9.484172 3.096668 10.452027 10.382567 11.977793 11.924010 2.650372 3.851101 3.142578 0.000000 15.154747 14.405804 5.179284 6.576305 4.198293 7.688564 2.795457 2.205142 9.064458 10.231020 11.587641 3.514838 1.106341 12.766332 14.103766 4.977175 5.422860 6.991699 6.652939 4.822001 4.327437 7.860166 7.549391 2.467071 3.205420 9.374763 9.115069 2.514963 10.124347 10.359168 11.632413 11.842808 3.846488 4.382403 3.783880 1.788173 0.000000 16.187364 15.253550 6.077170 7.364457 4.795346 8.650220 3.520100 2.205398 9.939169 11.225959 12.510059 2.779229 1.106164 13.782239 15.059377 6.157236 6.286108 7.538674 7.434468 5.060094 4.906960 8.800815 8.702876 3.717698 3.837387 10.073492 9.987439 2.528277 11.264112 11.340810 12.552465 12.628733 3.162569 3.790491 2.543947 1.787671 1.789566 0.000000 2.594452 3.195114 7.837877 6.703870 9.220555 5.297368 10.391650 11.777359 4.266494 2.827674 2.199393 12.304018 12.875160 1.107628 2.134314 7.755365 7.960740 7.060489 6.822961 9.480320 9.306278 5.479942 5.177921 10.280853 10.515082 4.801054 4.453658 11.778003 2.599366 3.157847 2.548410 3.105150 12.437806 11.726315 13.325583 13.036556 12.720887 13.852261 0.000000 2.648296 3.153967 7.820883 6.688346 9.205635 5.276018 10.380670 11.779245 4.253394 2.804667 2.195668 12.122514 12.910434 1.108533 2.131184 7.936813 7.743330 6.822237 7.036096 9.298586 9.458252 5.159753 5.446615 10.417929 10.351080 4.456608 4.785960 11.909174 3.115656 2.580417 3.103680 2.558920 12.128569 11.511159 13.167549 12.958314 12.884811 13.895185 1.763254 0.000000 0.995954 2.389233 10.964881 9.666447 12.248884 8.387099 13.540143 14.856562 7.086120 5.813758 4.515514 15.191866 16.067006 3.274704 1.970693 11.047591 11.057893 9.759382 9.744300 12.320863 12.306403 8.506404 8.499432 13.558629 13.643880 7.204917 7.197422 14.832141 5.977050 5.985836 4.685703 4.688613 15.315171 14.480643 16.181465 16.229153 16.008694 17.003291 3.519122 3.553004 0.000000 C13H26O2 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 0 188.13789999999995 AuxInfo=1/0/N:12,13,6,4,9,3,10,5,11,7,14,8,15,1,2/E:(1,2)/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s9;s10;s8;s8;s11;s1s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1545691 0.0883237 0.0869020 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= 10153 NPrTT= 49848 LenC2= 7752 LenP2D= 24461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.20D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 183 183 183 184 184 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -660.086689155177 -660.254338970880 -0.167649815703 -660.396398982559 -0.142060011680 -659.113731187199 1.282667795360 -660.417998736629 -1.304267549429 -660.560101469473 -0.142102732844 -660.561821110415 -0.001719640942 -660.562631664133 -0.000810553719 -660.562662129220 -0.000030465086 -660.562787827794 -0.000125698574 -660.562786765803 0.000001061991 -660.562788209160 -0.000001443357 -660.562788241232 -0.000000032072 -660.562788263038 -0.000000021806 -660.562788265325 -0.000000002286 -660.562788265343 -0.000000000018 -660.562788265367 -0.000000000024 -660.562788265 17 6.570161366103e+02 -3.370151767478e+03 1.136062902879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523584. IVT= 144216 IEndB= 144216 NGot= 4160749568 MDV= 3950408597 LenX= 3950408597 LenY= 3950367352 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= 20503 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391327. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 1.42D+02 3.82D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 5.00D+01 1.11D+00. 123 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 1.54D-01 6.25D-02. 122 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 6.39D-05 8.62D-04. 48 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 3.89D-09 7.21D-06. 4 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 3.10D-13 5.84D-08. 1 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 1.37D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 544 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.051 0.219 134.086 -0.269 -2.692 116.214 228.471 4.109 241.469 -0.717 -10.385 204.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1352.300S Wed May 3 00:01:57 2017 -18.80906 -18.76742 -10.03788 -9.91696 -9.89586 -9.89461 -9.89195 -9.88722 -9.88559 -9.88410 -9.88349 -9.88231 -9.88132 -9.87503 -9.87460 -1.01505 -0.93523 -0.73764 -0.72938 -0.71338 -0.68785 -0.65467 -0.61634 -0.60543 -0.57767 -0.54310 -0.51815 -0.51336 -0.50783 -0.48911 -0.44231 -0.43839 -0.42326 -0.41023 -0.40899 -0.39403 -0.38375 -0.37798 -0.36916 -0.36548 -0.35465 -0.34557 -0.33613 -0.33351 -0.32849 -0.32445 -0.31457 -0.30519 -0.30115 -0.29103 -0.28640 -0.28455 -0.27894 -0.27680 -0.27441 -0.27111 -0.26743 -0.26607 -0.25049 -0.23296 -0.05057 0.03877 0.07999 0.08449 0.08813 0.08967 0.10329 0.11045 0.11564 0.12029 0.12783 0.13385 0.13671 0.14154 0.14483 0.15166 0.15484 0.15896 0.16020 0.16463 0.17109 0.17517 0.18163 0.18307 0.18769 0.19391 0.19607 0.19720 0.20121 0.20477 0.21016 0.21909 0.22300 0.22985 0.23301 0.23543 0.23812 0.24354 0.25556 0.25795 0.27472 0.27760 0.28036 0.29487 0.30258 0.30329 0.30455 0.30973 0.32279 0.32592 0.33835 0.34044 0.34587 0.36005 0.36566 0.36767 0.37508 0.39006 0.39390 0.39875 0.41149 0.42572 0.43675 0.44055 0.44837 0.46147 0.47510 0.47883 0.49947 0.50396 0.50634 0.51185 0.51879 0.52968 0.55406 0.55954 0.56880 0.59473 0.61505 0.63825 0.65210 0.70218 0.74152 0.78639 0.80454 0.82891 0.84166 0.85348 0.87381 0.88836 0.91051 0.93529 0.95795 0.95916 0.96647 0.97273 0.99290 0.99900 1.00632 1.01771 1.03169 1.04281 1.05352 1.06017 1.06979 1.08736 1.10733 1.11575 1.13347 1.13845 1.14542 1.16520 1.16916 1.17718 1.18530 1.19593 1.21730 1.24762 1.26538 1.31650 1.32181 1.34339 1.41004 1.48537 1.55818 1.56908 1.67830 22.39082 22.48928 22.53253 22.56564 22.59509 22.62513 22.64168 22.65209 22.66873 22.67844 22.68906 22.69483 22.69864 41.45251 41.52204 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 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 -0.418221 -0.231172 -0.381365 -0.386837 -0.394335 -0.383770 -0.374245 -0.020995 -0.385121 -0.368818 -0.376158 -0.715049 -0.716501 -0.488041 0.170914 0.190412 0.193613 0.194177 0.193742 0.202937 0.188156 0.193591 0.192658 0.188133 0.187740 0.196566 0.196112 0.191010 0.191198 0.191345 0.216007 0.219714 0.202884 0.221047 0.210277 0.205649 0.212355 0.211277 0.252401 0.251798 0.374913 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 -0.043307 -0.231172 0.002660 0.001083 -0.003242 0.002479 0.001627 0.170016 0.007557 0.013725 0.059563 -0.080841 -0.087219 0.016158 0.170914 0.00000 1.78432585e-01 -5.58216592e-01 1.21778984e-01 1.96051043e+02 2.19062707e-01 1.34085507e+02 -2.69417776e-01 -2.69209365e+00 1.16214127e+02 -13.7444 -0.0006 0.0008 0.0012 3.1254 10.4556 12.3144 19.6643 31.1818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.0432 19.0384 30.7903 45.5123 51.4392 77.7052 80.0165 87.6599 119.5109 124.0317 137.3041 153.2676 154.3899 160.0385 203.8506 223.1894 236.9140 294.1399 310.5634 382.4190 385.8389 424.5835 453.4118 487.8041 500.2517 509.0666 589.0293 639.6720 721.3405 724.1635 733.2762 758.9307 800.7897 818.8713 857.0039 864.6015 912.9380 923.2094 942.5152 954.3324 986.1035 992.0540 1004.9821 1019.8525 1037.5645 1050.4402 1057.7818 1076.6422 1081.7875 1083.7182 1099.1888 1117.4614 1138.3343 1177.4424 1179.0563 1202.9468 1209.0886 1233.2875 1234.1982 1252.5935 1261.3289 1276.8374 1280.2809 1283.8672 1289.6270 1296.3961 1296.6978 1301.4229 1321.7830 1330.3171 1341.7549 1355.2896 1358.6872 1362.8361 1375.4579 1376.8190 1394.1591 1437.5096 1455.0373 1461.1876 1461.8964 1465.1250 1467.9771 1468.2397 1472.2109 1476.3582 1482.1290 1483.5860 1487.8697 1489.2416 1669.4646 2943.9459 2949.2220 2949.5239 2951.5710 2952.0627 2954.7278 2960.5671 2964.4697 2965.1542 2969.1335 2982.4880 2985.4540 2987.2185 2992.2249 2995.2418 2999.5841 3014.3284 3027.5460 3032.8075 3041.0548 3055.9449 3061.3673 3063.4045 3066.4521 3073.7605 3510.3797 4.1629 4.8331 4.6883 2.9820 2.1842 3.4620 2.2190 2.1594 1.8557 2.2260 4.2836 1.9247 2.1088 3.9199 1.1380 2.5198 1.2489 3.4740 3.3787 2.5174 2.7463 2.3801 3.2840 2.8246 1.8988 2.9620 4.6153 1.3134 1.0624 1.0823 1.1344 1.2235 1.5103 1.9826 4.8630 1.3250 1.1782 1.4328 1.6176 1.5167 4.8279 1.4690 2.8507 3.6440 1.2276 2.9760 2.5637 2.5978 2.1422 2.2121 2.9164 1.4471 2.5153 1.7457 1.9453 1.5679 1.2984 1.4042 1.3512 1.3933 1.2892 1.3355 1.0833 1.1252 1.0712 1.1292 1.1110 1.3404 1.4475 1.4224 1.5095 1.5827 1.6430 1.6304 1.8105 1.2233 1.2142 1.0849 1.0737 1.0733 1.0769 1.0639 1.0486 1.0855 1.0603 1.0960 1.0607 1.0912 1.0750 1.0771 8.2125 1.0620 1.0591 1.0593 1.0623 1.0711 1.0640 1.0611 1.0406 1.0542 1.0366 1.0959 1.0621 1.0964 1.0988 1.0601 1.1022 1.1039 1.1017 1.1019 1.1043 1.0992 1.1030 1.0989 1.0994 1.0985 1.0639 0.0000 0.0010 0.0026 0.0036 0.0034 0.0123 0.0084 0.0098 0.0156 0.0202 0.0476 0.0266 0.0296 0.0592 0.0279 0.0740 0.0413 0.1771 0.1920 0.2169 0.2409 0.2528 0.3978 0.3960 0.2800 0.4522 0.9435 0.3166 0.3257 0.3344 0.3594 0.4152 0.5706 0.7833 2.1044 0.5836 0.5786 0.7195 0.8466 0.8138 2.7660 0.8518 1.6964 2.2331 0.7786 1.9347 1.6901 1.7742 1.4770 1.5307 2.0761 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