Gaussian 09 GINC-KIMIK2067 CBGUSER 000115839 EM64L-G09RevD.01 29-Aug-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 196.15989999999994 0 1 AuxInfo=1/0/N:16,11,12,14,13,15,3,9,2,5,10,6,4,8,7,1/E:(2,3)/CRV:1.3,6.3,11.3,14.3/rA:44OCCCCCCC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s1s6;s5;s6;s8s9;s4;s4;s7;s8;s7;s15;s2;s2;s3;s3;s4;s5;s5;s6;s6;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12544.inp" -scrdir="/scratch/" chk=000115839.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 000115839 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 7 42 3 4 17 18 5 19 20 11 12 21 8 22 23 7 9 24 25 13 15 10 14 10 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 41 43 44 1.4294 0.9725 1.5339 1.5405 1.0967 1.0981 1.5322 1.0957 1.0955 1.5289 1.5315 1.0971 1.5167 1.0972 1.097 1.5459 1.5355 1.0984 1.0992 1.5338 1.5142 1.3473 1.5044 1.5035 1.0964 1.0953 1.0893 1.0945 1.0954 1.095 1.0951 1.0957 1.0946 1.0956 1.0963 1.0967 1.094 1.0936 1.0952 1.339 1.0889 1.0848 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 7 3 3 3 4 4 17 2 2 2 5 5 19 2 2 2 11 11 12 3 3 3 8 8 22 7 7 7 9 9 24 1 1 1 6 6 13 5 5 10 6 6 6 10 10 26 8 8 9 4 4 4 29 29 30 4 4 4 32 32 33 7 7 7 35 35 36 8 8 8 38 38 39 7 7 16 15 15 43 1 2 2 2 2 2 2 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 9 9 9 9 9 9 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 16 16 16 42 4 17 18 17 18 18 5 19 20 19 20 20 11 12 21 12 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 13 15 13 15 15 10 14 14 10 26 27 26 27 27 9 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 41 43 44 44 108.0598 115.8382 109.8339 108.5471 107.6884 108.4025 106.0934 113.3652 109.8347 110.2711 106.8746 109.9379 106.2624 112.4689 109.6817 107.9201 109.7421 108.3482 108.5814 112.4025 108.9532 109.257 111.0808 108.8099 106.1314 113.9925 109.7344 108.6716 109.696 107.8873 106.574 108.8202 107.3947 110.5707 109.855 111.3022 108.8176 119.9523 115.3584 124.685 111.0386 110.4418 110.8932 108.1685 110.0921 106.0532 127.7474 118.1682 114.0816 112.0652 110.4425 110.7102 107.5746 108.1378 107.7495 111.1425 110.013 112.3911 107.4743 108.5605 107.0553 111.9418 110.8918 110.9601 108.2331 108.3605 106.2347 110.8462 112.6249 110.2319 107.5906 108.6155 106.7563 126.5957 116.1674 117.2354 120.1452 122.265 117.5898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 4 4 4 17 17 17 18 18 18 3 3 3 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 3 3 22 22 23 23 9 9 9 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 1 1 1 6 6 6 15 15 15 1 1 6 6 13 13 5 5 14 14 5 5 5 10 10 10 6 6 26 26 27 27 7 7 41 41 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 16 16 16 16 6 13 15 5 19 20 5 19 20 5 19 20 11 12 21 11 12 21 11 12 21 8 22 23 8 22 23 8 22 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 1 13 15 1 13 15 1 13 15 10 26 27 10 26 27 10 26 27 35 36 37 35 36 37 35 36 37 16 41 16 41 16 41 9 28 9 28 38 39 40 38 39 40 8 28 8 28 8 28 43 44 43 44 -57.2966 61.5715 -179.8342 177.3051 57.8343 -58.9463 -60.4499 -179.9208 63.2986 55.1347 -64.3362 178.8833 64.849 -57.5728 -175.6946 -58.5264 179.0518 60.93 -172.9038 64.6743 -53.4475 59.7786 -63.7882 -179.3289 -179.0703 57.3628 -58.1778 -64.1518 172.2813 56.7406 -65.2531 174.8264 55.5683 57.1347 -62.7859 177.9561 175.5401 55.6195 -63.6386 -51.4586 -170.3725 70.441 -175.4875 65.5986 -53.5879 66.2515 -52.6623 -171.8488 -118.1333 61.1462 4.2385 -176.482 120.7177 -60.0029 -58.8985 -176.2129 63.1967 177.6259 60.3115 -60.2789 61.4509 -55.8635 -176.4538 176.6546 56.6613 -60.6075 -59.849 -179.8423 62.8889 55.8665 -64.1268 178.6044 -179.5417 -58.5562 59.2619 -61.3415 59.644 177.4621 60.7391 -178.2754 -60.4573 2.2755 -178.1779 -118.8006 60.7461 120.0006 -60.4527 177.8747 -1.4754 -1.3335 179.3164 -71.7085 167.6913 48.5817 107.5323 -13.068 -132.1776 89.4965 -91.1311 -149.167 30.2054 -33.703 145.6694 179.757 -0.1479 0.2146 -179.6902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 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= 11628 NPrTT= 57036 LenC2= 10065 LenP2D= 31754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.54D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00160 0.00241 0.00269 0.00313 0.00324 0.00347 0.00365 0.00372 0.00405 0.00551 0.00578 0.01272 0.01366 0.01572 0.01659 0.02899 0.02902 0.02985 0.03205 0.03454 0.03495 0.03610 0.03954 0.04227 0.04643 0.04729 0.04756 0.04785 0.04822 0.04977 0.05394 0.05459 0.05469 0.05492 0.05516 0.05533 0.05548 0.05604 0.06343 0.06971 0.07211 0.07379 0.08352 0.08444 0.08883 0.09239 0.09635 0.12225 0.12460 0.12605 0.12829 0.13070 0.14668 0.15462 0.15989 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16007 0.16009 0.16022 0.16059 0.16095 0.16141 0.16482 0.16759 0.17307 0.17364 0.17582 0.21586 0.21892 0.21989 0.22052 0.22297 0.22740 0.23478 0.25235 0.26458 0.27816 0.28821 0.28890 0.29068 0.29247 0.29392 0.29512 0.29892 0.30896 0.31767 0.32345 0.32539 0.33813 0.33841 0.33889 0.33938 0.34000 0.34015 0.34051 0.34064 0.34085 0.34093 0.34144 0.34176 0.34189 0.34203 0.34220 0.34230 0.34239 0.34258 0.34303 0.34351 0.34382 0.34758 0.34870 0.34943 0.35152 0.35358 0.35650 0.36357 0.52760 0.56604 0.58139 RFO step: Lambda=-1.04599459D-08. 1 2 0.00054590 0.00000015 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.80204 1.87265 2.92147 2.94068 2.09605 2.09908 2.94117 2.09333 2.09273 2.92671 2.92641 2.10025 2.88750 2.09432 2.10071 2.94791 2.92960 2.09408 2.10020 2.93132 2.87244 2.58067 2.87198 2.86158 2.09631 2.08627 2.08495 2.09042 2.09030 2.09109 2.09119 2.09057 2.09033 2.08861 2.09404 2.08498 2.09442 2.08264 2.09369 2.55805 2.07996 2.07131 2.06739 1.88400 2.02003 1.89750 1.89211 1.89915 1.89767 1.85001 1.97008 1.91760 1.92114 1.88762 1.90778 1.85584 1.95967 1.96287 1.85573 1.93541 1.87099 1.87279 2.00253 1.90017 1.88329 1.90868 1.90007 1.86411 1.98985 1.90458 1.88916 1.91128 1.90912 1.85494 1.91621 1.90606 1.86515 1.92337 1.93802 1.91397 2.10222 2.01366 2.16728 1.95480 1.87842 1.90947 1.91798 1.94929 1.84962 2.24241 2.04174 1.99901 1.94470 1.93485 1.93957 1.87499 1.88344 1.88360 1.94189 1.93476 1.94329 1.88337 1.88255 1.87524 1.94259 1.93298 1.91621 1.87881 1.89227 1.89979 1.94008 1.96776 1.92982 1.87503 1.86034 1.88641 2.19048 1.99148 2.10116 2.11753 2.10244 2.06322 -1.12249 0.98815 3.05727 -3.11166 1.06316 -0.97485 -0.96880 -3.07717 1.16801 1.03486 -1.07351 -3.11151 1.12454 -1.07288 -3.11771 -1.01744 3.06832 1.02349 -3.02493 1.06084 -0.98399 1.08811 -1.05693 -3.07392 -3.06971 1.06844 -0.94855 -1.05616 3.08199 1.06500 -1.16659 3.02931 0.93457 1.04568 -1.04160 -3.13635 3.08481 0.99753 -1.09722 -0.92924 -3.02518 1.17140 -3.13974 1.04750 -1.03910 1.10542 -0.99052 -3.07712 -2.12217 1.02737 0.01829 -3.11536 2.04904 -1.08460 -1.02476 -3.12493 1.03394 3.11553 1.01536 -1.10895 1.10390 -0.99627 -3.12058 2.99763 0.88765 -1.11448 -1.14632 3.02688 1.02475 0.88001 -1.22997 3.05108 3.05257 -1.14116 0.95732 -1.12435 0.96511 3.06359 1.01418 3.10364 -1.08107 -0.06120 3.09269 -2.15063 1.00326 2.00277 -1.12653 -3.12724 0.00759 0.00567 3.14050 -1.21781 2.95875 0.84483 1.93207 -0.17455 -2.28848 2.08157 -1.05339 -2.11470 1.03353 -0.06717 3.08106 -3.12640 0.01569 0.00218 -3.13891 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 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 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 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 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0.00001 -0.00007 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00001 0.00002 0.00009 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00005 0.00007 0.00004 -0.00004 0.00000 -0.00002 0.00008 -0.00002 0.00002 -0.00005 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00006 0.00004 0.00001 -0.00009 -0.00002 -0.00001 -0.00004 -0.00004 -0.00001 0.00002 0.00005 0.00002 0.00002 -0.00003 0.00001 -0.00006 0.00006 0.00002 -0.00005 -0.00001 0.00005 0.00002 0.00004 -0.00007 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00005 0.00001 0.00002 -0.00001 0.00000 -0.00007 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00007 0.00008 -0.00015 -0.00006 0.00012 -0.00006 0.00003 0.00000 0.00000 -0.00007 -0.00004 -0.00002 -0.00010 -0.00007 -0.00004 -0.00006 -0.00004 -0.00001 0.00012 0.00015 0.00016 0.00009 0.00013 0.00013 0.00014 0.00017 0.00017 -0.00028 -0.00027 -0.00025 -0.00029 -0.00028 -0.00026 -0.00034 -0.00034 -0.00032 -0.00029 -0.00030 -0.00029 -0.00030 -0.00031 -0.00031 -0.00030 -0.00031 -0.00030 0.00015 0.00019 0.00020 0.00018 0.00022 0.00023 0.00015 0.00019 0.00020 0.00025 0.00055 0.00024 0.00054 0.00027 0.00057 -0.00010 -0.00004 -0.00011 -0.00007 -0.00001 -0.00007 -0.00008 -0.00002 -0.00009 0.00015 0.00020 0.00011 0.00018 0.00024 0.00014 0.00011 0.00017 0.00007 0.00026 0.00029 0.00022 0.00020 0.00023 0.00016 0.00029 0.00031 0.00024 0.00030 0.00028 0.00032 0.00031 0.00025 0.00024 0.00021 0.00009 -0.00012 -0.00024 0.00027 0.00025 0.00032 0.00058 0.00056 0.00064 -0.00079 -0.00067 -0.00079 -0.00067 -0.00077 -0.00065 0.00002 0.00000 0.00004 0.00002 2.80214 1.87264 2.92142 2.94072 2.09606 2.09908 2.94117 2.09335 2.09273 2.92671 2.92643 2.10024 2.88750 2.09430 2.10072 2.94784 2.92962 2.09407 2.10021 2.93132 2.87238 2.58066 2.87200 2.86167 2.09629 2.08626 2.08496 2.09042 2.09031 2.09110 2.09119 2.09058 2.09032 2.08861 2.09406 2.08499 2.09439 2.08264 2.09370 2.55807 2.07996 2.07133 2.06738 1.88397 2.01998 1.89757 1.89215 1.89912 1.89767 1.84999 1.97016 1.91758 1.92115 1.88757 1.90777 1.85582 1.95965 1.96288 1.85573 1.93538 1.87103 1.87278 2.00252 1.90017 1.88325 1.90868 1.90012 1.86411 1.98992 1.90463 1.88916 1.91120 1.90910 1.85493 1.91617 1.90602 1.86513 1.92338 1.93807 1.91399 2.10224 2.01363 2.16729 1.95474 1.87848 1.90949 1.91794 1.94928 1.84967 2.24244 2.04178 1.99895 1.94469 1.93487 1.93960 1.87499 1.88343 1.88357 1.94190 1.93476 1.94329 1.88334 1.88258 1.87523 1.94264 1.93299 1.91623 1.87880 1.89227 1.89971 1.94009 1.96775 1.92982 1.87504 1.86037 1.88635 2.19055 1.99156 2.10101 2.11747 2.10256 2.06315 -1.12246 0.98815 3.05727 -3.11172 1.06311 -0.97486 -0.96889 -3.07724 1.16797 1.03480 -1.07355 -3.11153 1.12466 -1.07272 -3.11755 -1.01735 3.06845 1.02362 -3.02479 1.06101 -0.98382 1.08783 -1.05720 -3.07417 -3.06999 1.06816 -0.94881 -1.05650 3.08166 1.06468 -1.16688 3.02902 0.93428 1.04537 -1.04191 -3.13665 3.08451 0.99722 -1.09752 -0.92909 -3.02499 1.17161 -3.13956 1.04772 -1.03886 1.10557 -0.99033 -3.07692 -2.12192 1.02792 0.01853 -3.11481 2.04931 -1.08403 -1.02486 -3.12497 1.03383 3.11546 1.01535 -1.10902 1.10382 -0.99629 -3.12067 2.99778 0.88786 -1.11437 -1.14614 3.02712 1.02489 0.88012 -1.22980 3.05115 3.05283 -1.14087 0.95754 -1.12414 0.96534 3.06375 1.01447 3.10395 -1.08083 -0.06090 3.09298 -2.15031 1.00357 2.00302 -1.12629 -3.12703 0.00767 0.00556 3.14025 -1.21754 2.95900 0.84515 1.93265 -0.17399 -2.28785 2.08078 -1.05406 -2.11548 1.03286 -0.06793 3.08041 -3.12638 0.01569 0.00222 -3.13890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.002213 0.000546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.392511e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 7 42 3 4 17 18 5 19 20 11 12 21 8 22 23 7 9 24 25 13 15 10 14 10 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 41 43 44 1.4828 0.991 1.546 1.5561 1.1092 1.1108 1.5564 1.1077 1.1074 1.5487 1.5486 1.1114 1.528 1.1083 1.1116 1.56 1.5503 1.1081 1.1114 1.5512 1.52 1.3656 1.5198 1.5143 1.1093 1.104 1.1033 1.1062 1.1061 1.1066 1.1066 1.1063 1.1062 1.1052 1.1081 1.1033 1.1083 1.1021 1.1079 1.3537 1.1007 1.0961 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 7 3 3 3 4 4 17 2 2 2 5 5 19 2 2 2 11 11 12 3 3 3 8 8 22 7 7 7 9 9 24 1 1 1 6 6 13 5 5 10 6 6 6 10 10 26 8 8 9 4 4 4 29 29 30 4 4 4 32 32 33 7 7 7 35 35 36 8 8 8 38 38 39 7 7 16 15 15 43 1 2 2 2 2 2 2 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 9 9 9 9 9 9 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 16 16 16 42 4 17 18 17 18 18 5 19 20 19 20 20 11 12 21 12 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 13 15 13 15 15 10 14 14 10 26 27 26 27 27 9 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 41 43 44 44 107.945 115.7391 108.7189 108.4101 108.8134 108.7287 105.9977 112.8773 109.8703 110.073 108.1528 109.308 106.3316 112.2806 112.4642 106.3257 110.8906 107.1999 107.3029 114.7363 108.8719 107.9046 109.3591 108.8661 106.8055 114.0101 109.1247 108.2407 109.5084 109.3847 106.2805 109.7908 109.2093 106.865 110.2008 111.0404 109.6625 120.4481 115.3742 124.176 112.0016 107.6257 109.4043 109.8924 111.686 105.9755 128.4809 116.983 114.5351 111.4232 110.859 111.1294 107.4289 107.9131 107.9223 111.2623 110.8538 111.3421 107.9093 107.862 107.4431 111.3025 110.7516 109.7908 107.6478 108.4191 108.8497 111.1583 112.7442 110.5706 107.4311 106.5894 108.0833 125.5054 114.1034 120.3875 121.3256 120.4609 118.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 42 4 4 4 17 17 17 18 18 18 3 3 3 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 3 3 22 22 23 23 9 9 9 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 1 1 1 6 6 6 15 15 15 1 1 6 6 13 13 5 5 14 14 5 5 5 10 10 10 6 6 26 26 27 27 7 7 41 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 16 16 16 6 13 15 5 19 20 5 19 20 5 19 20 11 12 21 11 12 21 11 12 21 8 22 23 8 22 23 8 22 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 1 13 15 1 13 15 1 13 15 10 26 27 10 26 27 10 26 27 35 36 37 35 36 37 35 36 37 16 41 16 41 16 41 9 28 9 28 38 39 40 38 39 40 8 28 8 28 8 28 43 44 43 -64.3139 56.6167 175.1688 -178.2847 60.9145 -55.8546 -55.5081 -176.3088 66.9221 59.2933 -61.5075 -178.2766 64.4316 -61.4715 -178.6317 -58.2952 175.8018 58.6416 -173.3155 60.7815 -56.3787 62.3442 -60.5574 -176.1226 -175.8812 61.2172 -54.348 -60.5133 176.5852 61.02 -66.8407 173.5668 53.5468 59.913 -59.6795 -179.6995 176.7466 57.1542 -62.8658 -53.2417 -173.3302 67.1165 -179.894 60.0175 -59.5358 63.3356 -56.7528 -176.3061 -121.5915 58.8641 1.0477 -178.4967 117.4015 -62.143 -58.7145 -179.0454 59.2404 178.5069 58.176 -63.5382 63.2488 -57.0822 -178.7963 171.7516 50.8588 -63.8551 -65.6796 173.4277 58.7138 50.4207 -70.4721 174.8141 174.8994 -65.3835 54.8504 -64.4202 55.2969 175.5308 58.1081 177.8252 -61.9409 -3.5063 177.1983 -123.2218 57.4827 114.75 -64.5454 -179.1774 0.4346 0.3251 179.9371 -69.7755 169.5241 48.405 110.6992 -10.0012 -131.1203 119.2652 -60.3548 -121.1632 59.2169 -3.8485 176.5316 -179.1298 0.8991 0.1246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,11,12,14,13,15,3,9,2,5,10,6,4,8,7,1/E:(2,3)/CRV:1.3,6.3,11.3,14.3/rA:44OCCCCCCC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s1s6;s5;s6;s8s9;s4;s4;s7;s8;s7;s15;s2;s2;s3;s3;s4;s5;s5;s6;s6;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.631405 0.000000 7.816900 1.533870 0.000000 8.955557 1.540481 2.604897 0.000000 6.767049 2.562110 1.532173 3.963458 0.000000 2.420415 6.084982 5.895387 7.519473 4.702336 0.000000 1.429357 7.347007 7.299789 8.704764 6.195951 1.545870 0.000000 5.457720 3.058072 2.533653 4.509693 1.516743 3.384321 4.808967 0.000000 2.960004 4.785263 4.876346 6.164608 3.925972 1.535524 2.584170 2.560417 0.000000 4.314491 3.659842 3.552500 5.154133 2.481194 2.505152 3.902726 1.347308 1.503461 0.000000 9.426220 2.551683 3.169668 1.528949 4.583159 7.916486 9.019687 4.923389 6.620458 5.761805 0.000000 10.112065 2.511539 3.045464 1.531522 4.440301 8.558826 9.853531 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0.000000 6.866357 2.585199 1.556399 4.003807 0.000000 2.489673 6.322867 6.162392 7.777824 4.881076 0.000000 1.482776 7.585880 7.564361 8.962966 6.369162 1.559965 0.000000 5.596818 3.153064 2.597580 4.590444 1.528000 3.658325 5.053283 0.000000 3.025099 5.005107 5.012809 6.384535 3.970290 1.550280 2.608625 2.594533 0.000000 4.356333 3.816780 3.656816 5.308932 2.512892 2.540743 3.941713 1.365634 1.514285 0.000000 9.368429 2.578317 3.192659 1.548746 4.596962 8.214196 9.315605 4.941679 6.750173 5.839327 0.000000 10.168125 2.580954 3.167306 1.548589 4.605851 8.872859 10.160596 5.566644 7.584756 6.348070 2.550918 0.000000 2.473529 8.848726 8.704373 10.288773 7.374173 2.551636 1.551189 6.184564 3.959878 5.086528 10.707101 11.397989 0.000000 6.110242 3.798150 3.144579 4.938164 2.575813 4.264173 5.434840 1.519784 3.162447 2.550771 4.803346 6.021115 6.629228 0.000000 2.411822 7.953868 7.894402 9.224167 6.824118 2.539019 1.520029 5.363842 3.074336 4.514483 9.326372 10.523105 2.510659 5.315833 0.000000 2.755755 8.361636 8.485338 9.490347 7.596665 3.647976 2.555956 6.091951 3.793036 5.286042 9.484706 10.887766 3.562910 5.904003 1.353661 0.000000 6.778296 1.109180 2.172776 2.182915 2.781871 5.642566 6.785473 2.761218 4.214489 3.256686 2.798179 3.524933 8.134781 3.287697 7.061151 7.370228 0.000000 7.516488 1.110786 2.169922 2.182992 2.807633 6.287867 7.568420 3.496217 5.095088 3.854965 3.522093 2.820911 8.751390 4.478834 8.136446 8.599851 1.772917 0.000000 8.823016 2.186617 1.107741 2.895085 2.173419 7.005509 8.463286 3.521957 5.965554 4.532673 3.604448 2.848197 9.517618 4.120231 8.874431 9.525413 3.092658 2.513246 0.000000 8.274331 2.188984 1.107427 2.860017 2.188280 6.504596 7.842625 2.855517 5.301714 4.104221 2.843398 3.497636 9.027598 2.823010 7.966255 8.493756 2.556662 3.093278 1.772961 0.000000 8.842153 2.151540 3.535249 1.111406 4.736590 7.989470 9.063302 5.147154 6.567802 5.634524 2.156810 2.158043 10.427274 5.572577 9.357604 9.512764 2.455739 2.439941 3.865411 3.855615 0.000000 6.748588 2.826617 2.183226 4.295012 1.108265 4.850640 6.363451 2.164656 4.101157 2.590850 5.192331 4.747785 7.269926 3.512104 7.050301 7.873484 3.123535 2.593753 2.500457 3.095699 4.885481 0.000000 7.476328 3.521388 2.173008 4.793728 1.111649 5.272393 6.788712 2.160800 4.581043 3.207231 5.239949 5.198906 7.651060 2.843833 7.195850 8.074605 3.805256 3.787905 2.441566 2.503425 5.642496 1.782250 0.000000 3.441537 6.612744 6.191967 8.089170 4.811373 1.108139 2.189559 3.644188 2.186029 2.835959 8.439689 9.113756 2.766413 4.078567 2.807102 4.074398 6.019929 6.664719 6.983315 6.440784 8.438954 4.894055 4.970357 0.000000 2.746364 6.378055 6.255839 7.877469 4.916321 1.111378 2.180364 3.951398 2.186836 2.716086 8.508849 8.855526 2.744797 4.871982 3.484405 4.552216 5.816449 6.153537 6.989194 6.767990 8.054548 4.636460 5.328095 1.775851 0.000000 2.584444 5.087491 5.418059 6.367340 4.569243 2.162275 2.757069 3.301659 1.109319 2.160275 6.805745 7.635004 4.196959 3.921969 3.300278 3.709528 4.204537 5.079688 6.383946 5.778596 6.360164 4.580553 5.343555 3.081154 2.561471 0.000000 3.444887 5.248564 5.188914 6.511132 4.289096 2.181614 2.884258 2.773235 1.104006 2.178852 6.619514 7.798256 4.297645 2.760436 2.763101 3.325971 4.374142 5.555186 6.213402 5.246847 6.742928 4.675260 4.815524 2.505312 3.095694 1.767358 0.000000 4.517282 3.888441 3.837634 5.417670 2.661622 2.857481 4.271591 2.109389 2.213117 1.103310 6.212564 6.298286 5.248226 3.523945 5.140409 5.953571 3.517901 3.610355 4.538217 4.532952 5.671692 2.258750 3.397523 3.267101 2.578436 2.558478 3.127549 0.000000 9.705176 2.904021 2.944222 2.207673 4.368133 8.309204 9.484619 4.834501 6.914176 5.924145 1.106202 2.816884 10.819208 4.536388 9.449859 9.704763 3.250582 3.920040 3.241892 2.305505 3.094465 5.103845 4.795694 8.389290 8.638971 7.141252 6.724215 6.361776 0.000000 10.295521 3.537525 4.225773 2.200489 5.673957 9.258836 10.313366 6.043290 7.772630 6.907070 1.106142 2.806381 11.731291 5.867420 10.290220 10.365523 3.782011 4.356081 4.493467 3.878839 2.482703 6.223372 6.295451 9.515915 9.552421 7.757728 7.621711 7.253089 1.783321 0.000000 8.663354 2.795039 3.487310 2.204231 4.653342 7.661692 8.641463 4.643312 6.149834 5.447612 1.106559 3.520560 10.086348 4.336605 8.538233 8.593428 2.559191 3.785049 4.170328 3.063562 2.524769 5.316806 5.366259 7.930753 8.060506 6.153414 5.906369 5.955267 1.789174 1.789230 0.000000 10.093251 2.798393 3.443310 2.205812 4.664182 8.831287 10.144206 5.727265 7.638094 6.347864 3.521689 1.106609 11.310024 6.434217 10.661107 11.086574 3.800000 2.586416 2.996590 4.059047 2.531357 4.543751 5.291971 9.119335 8.676115 7.643335 8.002582 6.105953 3.835798 3.826027 4.380309 0.000000 11.042728 3.539278 4.207708 2.200389 5.682234 9.860235 11.098535 6.576127 8.522865 7.351424 2.809036 1.106281 12.378258 6.922986 11.409356 11.690300 4.358766 3.796789 3.900753 4.394393 2.481581 5.849096 6.262200 10.131762 9.868428 8.509321 8.687319 7.327393 3.172924 2.610643 3.825562 1.789236 0.000000 10.504956 2.908296 2.918369 2.206475 4.381211 8.983385 10.343199 5.492791 7.757490 6.444103 2.812576 1.106154 11.527111 5.846471 10.669210 11.121274 3.913156 3.286900 2.344450 3.097684 3.094459 4.640599 4.752836 9.090359 8.994693 7.961222 7.922351 6.451905 2.626149 3.163173 3.833203 1.788596 1.783557 0.000000 3.442332 9.118230 8.790385 10.581306 7.399847 2.847608 2.207586 6.238200 4.298011 5.305493 10.926853 11.649050 1.105244 6.556700 2.761151 3.960990 8.453602 9.092275 9.571829 9.039305 10.827583 7.378417 7.520162 2.609726 3.158420 4.775990 4.501362 5.557834 10.928400 11.978671 10.330651 11.604332 12.655167 11.675328 0.000000 2.781848 8.847591 8.721141 10.324704 7.346157 2.766306 2.202768 6.316758 4.227879 5.139374 10.894253 11.340318 1.108119 6.990332 3.480719 4.510614 8.220961 8.617139 9.452753 9.168340 10.444004 7.079554 7.632313 3.061854 2.493697 4.408753 4.804391 5.066208 11.028555 11.925123 10.356240 11.146371 12.341971 11.486477 1.786642 0.000000 2.680554 9.725038 9.665147 11.122109 8.384144 3.510000 2.186887 7.140495 4.780689 6.026321 11.502298 12.287940 1.103324 7.505242 2.768363 3.488828 8.950245 9.635159 10.513588 9.963226 11.195971 8.293047 8.699208 3.796405 3.738069 4.858615 5.019229 6.208588 11.661761 12.497423 10.820549 12.212367 13.239108 12.463613 1.791506 1.798686 0.000000 6.693600 3.355503 2.928059 4.227905 2.935373 5.114467 6.192361 2.180384 3.820040 3.223361 3.858655 5.408254 7.494697 1.108319 5.987175 6.373653 2.799890 4.231155 3.951474 2.378995 4.854944 3.915883 3.355339 5.066588 5.717564 4.353016 3.357302 4.132645 3.627529 4.882020 3.310724 5.965537 6.208117 5.288095 7.501768 7.875934 8.313809 0.000000 5.471368 4.675977 4.200036 5.798074 3.530180 3.777494 4.726247 2.195325 2.760822 2.721785 5.590550 6.989299 5.951628 1.102086 4.386758 4.922586 3.985341 5.307554 5.201718 3.889850 6.313256 4.342720 3.793949 3.584321 4.586921 3.550865 2.039072 3.811673 5.406942 6.613570 4.958503 7.400005 7.858347 6.883935 5.864473 6.456295 6.748187 1.781787 0.000000 6.935332 4.364940 3.353521 5.433754 2.766584 4.879714 6.092885 2.172674 4.020030 3.325041 5.214887 6.320997 7.133241 1.107932 5.940776 6.631943 4.081326 5.069469 4.136031 2.870009 6.215108 3.785378 2.588513 4.460562 5.460018 4.895101 3.624692 4.198778 4.718988 6.258406 4.895070 6.768677 7.228323 5.952836 6.900999 7.490488 8.048611 1.776814 1.788889 0.000000 3.410207 8.150221 7.889638 9.437364 6.768740 2.820534 2.210984 5.331147 3.420723 4.685090 9.450086 10.689833 2.844125 5.102658 1.100667 2.133357 7.317375 8.414829 8.840600 7.866790 9.691735 7.097066 6.979439 2.641833 3.829958 3.939554 2.950645 5.405571 9.446167 10.440922 8.691600 10.879818 11.599602 10.724375 2.645675 3.847944 3.219553 5.862790 4.132514 5.545046 0.000000 0.990962 7.693847 7.988856 9.018394 6.903339 2.684931 2.021402 5.782375 3.352207 4.455155 9.616254 10.173006 2.607245 6.513126 3.272099 3.739363 6.920800 7.431312 8.829653 8.477353 8.909328 6.627030 7.526803 3.673562 2.520174 2.880178 4.017075 4.370618 9.975963 10.548468 8.994368 9.990602 11.067850 10.533066 3.647190 2.496570 2.891641 7.126954 6.004077 7.322812 4.177836 0.000000 3.851038 8.865651 8.943832 9.908524 8.138446 4.528430 3.549672 6.611800 4.553112 5.982509 9.735758 11.338450 4.446041 6.178746 2.139300 1.096092 7.855099 9.218253 10.005525 8.822328 9.962966 8.535591 8.562967 4.791729 5.508908 4.554273 3.872681 6.760872 9.910733 10.577681 8.792273 11.631028 12.100565 11.535381 4.665770 5.461863 4.311431 6.570945 5.125484 6.836600 2.480322 4.835272 0.000000 2.392139 8.405119 8.714927 9.485546 7.895594 3.963683 2.806607 6.429974 4.005611 5.502099 9.566014 10.903628 3.851586 6.398863 2.128563 1.094016 7.384571 8.558823 9.757172 8.807934 9.382380 8.075936 8.493083 4.625945 4.702803 3.612982 3.726628 6.046420 9.905029 10.401470 8.664872 11.049633 11.669076 11.241475 4.497346 4.646378 3.661219 6.779606 5.501626 7.237467 3.107714 3.344326 1.879388 0.000000 1.0783065 0.1479967 0.1447241 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= 209 209 209 209 209 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 11628 NPrTT= 57036 LenC2= 9932 LenP2D= 31179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.69D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 208 208 208 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -662.150280386061 -662.304377788955 -0.154097402894 -662.632353399072 -0.327975610117 -662.636794300492 -0.004440901420 -662.641600191628 -0.004805891135 -662.641809227512 -0.000209035884 -662.641836538394 -0.000027310882 -662.641839863714 -0.000003325320 -662.642137393278 -0.000297529564 -662.642137877121 -0.000000483843 -662.642137737144 0.000000139977 -662.642138056686 -0.000000319541 -662.642138059084 -0.000000002398 -662.642138059288 -0.000000000204 -662.642138059312 -0.000000000024 -662.642138059323 -0.000000000011 -662.642138059 16 6.598388298552e+02 -3.759726881011e+03 1.327201408646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 402653184 MDV= 127857221 LenX= 127857221 LenY= 127810124 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89476881e-01 -6.54912295e-01 -2.70876489e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003917797 0.028833954 0.018319579 -0.001977417 0.003708024 0.000168417 0.005988327 0.000044609 0.001023794 0.001738723 -0.012756941 -0.006748835 -0.006112331 0.002502913 -0.001709953 0.000767071 0.003833655 -0.001315482 -0.000440087 -0.008815076 -0.019769548 0.007087799 -0.007370329 -0.001575535 0.005188250 0.001222201 -0.003621640 -0.006457761 0.002315689 0.009177684 -0.001289610 0.005311186 0.000607442 0.007229680 0.004789320 0.005684404 -0.006662433 -0.003203402 -0.005920715 -0.006350966 0.000137197 0.001642314 0.003284158 -0.006760688 0.003482007 -0.001537607 0.009602324 0.005126138 -0.008129973 0.002798092 -0.000913250 -0.001410806 -0.003494588 0.006954656 0.007252518 -0.003352938 0.000293789 0.000246851 0.003033409 -0.007014380 -0.000828586 0.004529344 0.006171392 -0.002124300 -0.001400990 0.006748094 0.001937132 -0.006020696 -0.007022693 0.001647105 -0.001416711 -0.005159840 -0.002041639 -0.007474767 0.002591586 -0.004969127 0.001950731 0.004928349 -0.002404395 0.005542747 -0.004611331 0.003679272 -0.005550882 0.005555757 0.000548282 -0.004612397 -0.005211265 0.005731533 0.004361956 -0.000696617 -0.005809713 0.004984660 -0.002397033 -0.000301677 -0.005308876 0.005373067 0.007347857 0.002875602 0.000996966 -0.000334141 -0.003705656 -0.005193049 0.000162338 -0.002533699 -0.005848879 0.002456206 -0.007680619 0.003279857 -0.003013324 0.004912081 -0.000523313 0.006117448 0.005689123 -0.003351661 -0.005722440 0.003645995 0.000441419 0.004038252 -0.003598191 -0.006286868 0.001322822 -0.006811271 -0.006663240 -0.000319342 -0.011889139 0.009955204 -0.000543683 0.006912760 -0.004368628 -0.001072468 0.000220283 0.007401840 0.028833954 0.005899071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -662.653147862759 -662.653154658893 -0.000006796134 -662.653154618005 0.000000040887 -662.653154676306 -0.000000058300 -662.653154676957 -0.000000000651 -662.653154677275 -0.000000000318 -662.653154677315 -0.000000000040 -662.653154677 7 6.589387338666e+02 -3.715820257201e+03 1.305849333646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 402653184 MDV= 127857221 LenX= 127857221 LenY= 127810124 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.754301 -9.960511 -9.897386 -9.896263 -9.894552 -9.893337 -9.889001 -9.886307 -9.883086 -9.882363 -9.882213 -9.882072 -9.881204 -9.877457 -9.873556 -9.873384 -0.923843 -0.738856 -0.728108 -0.714894 -0.684080 -0.661499 -0.649866 -0.610528 -0.604146 -0.599017 -0.563845 -0.542517 -0.519582 -0.493215 -0.476303 -0.453672 -0.425315 -0.418918 -0.406036 -0.401993 -0.396228 -0.384410 -0.381325 -0.376745 -0.366282 -0.361597 -0.358608 -0.344751 -0.341451 -0.334995 -0.328519 -0.322499 -0.316599 -0.313163 -0.309037 -0.301776 -0.293974 -0.288007 -0.282498 -0.274193 -0.268539 -0.264652 -0.261344 -0.255797 -0.223540 -0.216197 -0.189664 -0.017254 -0.000099 0.042095 0.074713 0.090121 0.093345 0.101374 0.110707 0.111842 0.118561 0.120641 0.126027 0.130010 0.134776 0.138427 0.143461 0.144903 0.151185 0.153458 0.157296 0.159839 0.165638 0.167389 0.173472 0.176666 0.178273 0.183014 0.186152 0.189191 0.196811 0.198318 0.201669 0.203576 0.211152 0.220888 0.223824 0.228508 0.229776 0.235335 0.244474 0.246047 0.250793 0.258427 0.274736 0.281930 0.283420 0.287750 0.293864 0.298313 0.305391 0.315116 0.322014 0.332529 0.334094 0.345299 0.348885 0.354664 0.366919 0.369239 0.371246 0.379625 0.387800 0.395201 0.404881 0.412430 0.418528 0.429606 0.432146 0.439281 0.458023 0.472143 0.478513 0.480331 0.488617 0.501004 0.511535 0.515831 0.527705 0.537419 0.545731 0.548783 0.550276 0.574361 0.586509 0.592513 0.607207 0.633647 0.674073 0.693002 0.715990 0.761822 0.785215 0.807515 0.829432 0.846075 0.873517 0.888048 0.906626 0.936149 0.941513 0.947325 0.962252 0.965598 0.983607 0.990710 1.020069 1.034945 1.040510 1.048714 1.061136 1.071610 1.075101 1.081959 1.107654 1.111736 1.123250 1.137176 1.139369 1.143141 1.176464 1.178465 1.185212 1.201534 1.214301 1.226021 1.233458 1.248790 1.279028 1.284866 1.327277 1.337447 1.367440 1.382918 1.409390 1.439816 1.466074 1.743858 22.404670 22.459299 22.509974 22.552323 22.601145 22.619902 22.635673 22.640820 22.649366 22.667517 22.687930 22.693596 22.697204 22.701967 22.767831 41.542557 29.118081 15.961385 15.955412 15.957294 15.957292 15.960368 15.955812 15.957393 15.956874 15.956627 15.958185 15.955779 15.956006 15.958117 15.957272 15.957403 2.488035 1.406940 1.470225 1.415396 1.427721 1.475077 1.426414 1.403009 1.339548 1.413356 1.453035 1.401731 1.371766 1.449496 1.301565 1.211488 1.226001 1.027341 1.152626 0.931376 1.100333 1.018592 1.056703 1.194250 1.084168 1.048960 1.050269 1.110669 1.052717 1.125870 1.267803 1.041707 1.177881 1.167476 1.197090 1.153432 1.293160 1.261304 1.220133 1.337255 1.785909 1.239668 1.316732 1.287367 1.661000 1.648377 1.299096 1.336368 1.436790 1.378625 1.031046 1.241612 1.129193 1.093231 1.327415 1.100373 1.132218 1.088927 1.086586 0.977398 1.043697 1.106451 0.982342 1.080008 1.212978 1.008472 1.068912 1.141706 1.205362 1.078322 1.135102 1.215523 1.309655 0.964801 1.222072 1.159064 1.161967 1.262060 1.307652 1.243922 1.277244 1.377452 1.088024 1.224141 1.172552 1.291688 1.416354 1.416310 1.286330 1.498856 1.305364 1.383380 1.202289 1.245166 1.289015 1.327501 1.422168 1.635939 1.630144 1.496276 1.290144 1.641887 1.729936 1.480671 1.912872 1.803417 1.824481 1.662790 2.071335 2.223599 1.744462 1.728346 2.399118 1.984387 1.744103 2.098639 1.784142 2.280807 2.059610 2.094091 2.018223 2.141084 1.994974 1.948669 1.917384 1.697232 2.203634 1.932173 1.566137 2.016915 1.883464 2.831779 1.867681 2.767374 2.256362 1.915905 2.106010 2.262359 2.223617 2.745045 2.676713 2.926410 2.890580 3.038123 3.184311 3.064144 3.094343 3.022893 3.085663 2.965957 2.950829 2.835983 2.972665 2.725372 2.862363 2.876857 2.824312 2.621876 2.751111 2.856777 2.591582 2.634607 2.648649 2.611786 2.650806 2.701906 2.728642 2.638075 2.641841 2.657864 2.595076 2.675246 2.609871 2.693089 2.726955 2.709055 2.742605 2.747501 2.938770 2.861495 2.856088 2.823146 2.833671 5.041070 57.406950 57.403970 57.412983 57.411449 57.407642 57.404052 57.395487 57.388745 57.385998 57.394297 57.380696 57.375650 57.387555 57.400709 57.395697 105.847378 6.589387338666D+02 PT4092.200S 2017-08-29T02:08:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.454602 -0.381834 -0.429101 -0.038099 -0.584502 -0.495890 0.260242 0.459125 -0.462741 -0.372706 -0.726121 -0.728912 -0.751433 -0.859554 -0.117894 -0.586765 0.216661 0.193690 0.224556 0.218912 0.206602 0.214023 0.204250 0.218942 0.213694 0.222698 0.235028 0.225733 0.214384 0.213864 0.213942 0.214988 0.212078 0.216629 0.213061 0.201393 0.251721 0.237289 0.236654 0.225360 0.224476 0.333076 0.208021 0.259063 0.00000 -9.89334 -9.88900 -9.88631 -9.88309 -9.88236 -9.88221 -9.88207 -9.88120 -9.87746 -9.87356 -9.87338 -0.92384 -0.73886 -0.72811 -0.71489 -0.68408 -0.66150 -0.64987 -0.61053 -0.60415 -0.59902 -0.56384 -0.54252 -0.51958 -0.49321 -0.47630 -0.45367 -0.42532 -0.41892 -0.40604 -0.40199 -0.39623 -0.38441 -0.38132 -0.37674 -0.36628 -0.36160 -0.35861 -0.34475 -0.34145 -0.33499 -0.32852 -0.32250 -0.31660 -0.31316 -0.30904 -0.30178 -0.29397 -0.28801 -0.28250 -0.27419 -0.26854 -0.26465 -0.26134 -0.25580 -0.22354 -0.21620 -0.18966 -0.01725 -0.00010 0.04209 0.07471 0.09012 0.09334 0.10137 0.11071 0.11184 0.11856 0.12064 0.12603 0.13001 0.13478 0.13843 0.14346 0.14490 0.15119 0.15346 0.15730 0.15984 0.16564 0.16739 0.17347 0.17667 0.17827 0.18301 0.18615 0.18919 0.19681 0.19832 0.20167 0.20358 0.21115 0.22089 0.22382 0.22851 0.22978 0.23534 0.24447 0.24605 0.25079 0.25843 0.27474 0.28193 0.28342 0.28775 0.29386 0.29831 0.30539 0.31512 0.32201 0.33253 0.33409 0.34530 0.34888 0.35466 0.36692 0.36924 0.37125 0.37963 0.38780 0.39520 0.40488 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0.90851 0.88981 0.25214 0.21387 0.19661 1.17447 0.81406 0.75977 0.45170 0.75851 0.92174 0.90154 0.25218 -0.01117 0.09500 1.17445 0.81427 0.75435 0.60153 0.73959 0.92144 0.94933 0.27039 0.12238 0.22673 0.51370 0.27353 0.51405 0.29950 0.51605 0.27175 0.51695 0.27225 0.51754 0.28709 0.51445 0.28096 0.51175 0.28805 0.51240 0.27555 0.51357 0.28566 0.50731 0.27290 0.51514 0.26224 0.51691 0.27000 0.51169 0.27880 0.51133 0.27825 0.51135 0.27641 0.51147 0.27733 0.51132 0.27937 0.51174 0.27602 0.50955 0.27446 0.51029 0.28847 0.50777 0.24329 0.50835 0.26067 0.51266 0.25954 0.50904 0.27108 0.51542 0.26311 0.49029 0.17849 0.51317 0.28167 0.50789 0.23529 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.475472 -0.371928 -0.417776 -0.025562 -0.557277 -0.454802 0.241713 0.422847 -0.434557 -0.341286 -0.716823 -0.715600 -0.737277 -0.839042 -0.117789 -0.574460 0.212762 0.186448 0.212197 0.210795 0.195367 0.204590 0.200201 0.212049 0.200778 0.219787 0.222616 0.213092 0.209516 0.210420 0.212235 0.211198 0.209316 0.212241 0.215985 0.201243 0.248937 0.230980 0.227802 0.219873 0.221465 0.331217 0.205155 0.256826 0.00000 4.00941936e-02 -7.08753966e-01 -8.32083390e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1019 -1.8015 -0.2115 1.8167 -104.3758 -102.7357 -97.4549 7.2740 0.4114 -3.5227 -2.8537 -1.2136 4.0673 7.2740 0.4114 -3.5227 -14.9502 2.6685 22.5585 -11.0920 -32.1335 1.9780 -24.4236 -8.5217 5.5127 15.6610 -9351.2654 -916.5487 -630.2776 166.0112 -5.2585 -52.6903 5.7304 -51.8663 3.1913 -1653.0891 -1567.1570 -257.9931 -30.7174 8.6270 4.3400 0 -662.6531547 9.142E-9 8.527E-6 -2.1216495,-0.9022668,3.0239163,5.4080614,0.305831,-2.6190452 C01 [X(C15H28O1)] 0.0400942 -0.708754 -0.0832083 @ 0.000000986 0.000013423 0.000018972 -0.000009656 -0.000016482 -0.000010823 -0.000004169 0.000015897 0.000015397 0.000001467 0.000006514 0.000001002 -0.000004115 -0.000008513 -0.000004048 -0.000014200 0.000012413 0.000003668 0.000008185 -0.000008737 -0.000041248 -0.000001084 0.000009070 0.000028765 -0.000025598 0.000014159 0.000001492 0.000027284 -0.000012213 -0.000010662 0.000001383 -0.000007093 -0.000001314 0.000000432 -0.000007401 -0.000004239 0.000006636 0.000008341 -0.000008701 0.000008811 0.000001629 -0.000006605 0.000002487 -0.000026959 0.000018184 0.000004963 -0.000003458 0.000003731 -0.000000008 0.000005459 0.000004094 -0.000001777 0.000006183 0.000002024 0.000003174 -0.000006328 0.000004995 -0.000000121 -0.000006441 -0.000000568 0.000002871 -0.000001961 -0.000002860 -0.000000064 0.000000924 -0.000000314 0.000004361 -0.000003941 0.000000029 0.000006004 0.000000784 0.000002258 -0.000001006 -0.000000616 0.000005440 0.000004418 -0.000001001 -0.000002673 0.000002492 -0.000001779 -0.000000897 -0.000006553 0.000002333 0.000005542 0.000001342 -0.000003639 -0.000001007 0.000000510 0.000002688 -0.000003153 -0.000000772 0.000001312 -0.000006047 0.000000350 0.000002799 0.000003383 0.000002311 0.000000929 0.000002836 0.000000748 0.000002688 0.000002735 -0.000000829 -0.000002233 0.000003740 -0.000003954 0.000000219 0.000007774 -0.000004204 0.000000058 0.000002689 -0.000004718 -0.000005741 -0.000000206 0.000001182 -0.000004553 -0.000003121 -0.000003534 -0.000007257 -0.000003023 -0.000002897 0.000009793 -0.000006615 -0.000000838 0.000003856 -0.000000658 -0.000000916 0.000003328 -0.000008896 -0.000001384 0.000011548 -0.000011071 196.15989999999994 AuxInfo=1/0/N:16,11,12,14,13,15,3,9,2,5,10,6,4,8,7,1/E:(2,3)/CRV:1.3,6.3,11.3,14.3/rA:44OCCCCCCC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s1s6;s5;s6;s8s9;s4;s4;s7;s8;s7;s15;s2;s2;s3;s3;s4;s5;s5;s6;s6;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000115839 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,11,12,14,13,15,3,9,2,5,10,6,4,8,7,1/E:(2,3)/CRV:1.3,6.3,11.3,14.3/rA:44OCCCCCCC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s1s6;s5;s6;s8s9;s4;s4;s7;s8;s7;s15;s2;s2;s3;s3;s4;s5;s5;s6;s6;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10676.inp" -scrdir="/scratch/" chk=000115839-Freq.chk nprocshared=8 mem=21GB #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 000115839 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000262 0.000052 0.070112 0.026058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.865860e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1088.3790496411 216 496 216 63 63 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,11,12,14,13,15,3,9,2,5,10,6,4,8,7,1/E:(2,3)/CRV:1.3,6.3,11.3,14.3/rA:44OCCCCCCC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s1s6;s5;s6;s8s9;s4;s4;s7;s8;s7;s15;s2;s2;s3;s3;s4;s5;s5;s6;s6;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.637866 0.000000 7.907078 1.545978 0.000000 8.924540 1.556143 2.627003 0.000000 6.866357 2.585199 1.556398 4.003807 0.000000 2.489672 6.322867 6.162392 7.777823 4.881077 0.000000 1.482775 7.585881 7.564361 8.962967 6.369163 1.559966 0.000000 5.596817 3.153064 2.597579 4.590444 1.528000 3.658325 5.053283 0.000000 3.025098 5.005107 5.012809 6.384534 3.970291 1.550280 2.608625 2.594533 0.000000 4.356333 3.816780 3.656815 5.308931 2.512893 2.540743 3.941713 1.365633 1.514285 0.000000 9.368429 2.578317 3.192659 1.548746 4.596962 8.214196 9.315606 4.941678 6.750173 5.839327 0.000000 10.168124 2.580954 3.167306 1.548589 4.605850 8.872859 10.160596 5.566643 7.584756 6.348070 2.550919 0.000000 2.473529 8.848726 8.704373 10.288772 7.374174 2.551636 1.551188 6.184564 3.959878 5.086528 10.707101 11.397988 0.000000 6.110242 3.798150 3.144579 4.938163 2.575813 4.264173 5.434841 1.519784 3.162448 2.550771 4.803346 6.021115 6.629228 0.000000 2.411821 7.953868 7.894401 9.224166 6.824118 2.539019 1.520029 5.363842 3.074335 4.514483 9.326372 10.523105 2.510659 5.315833 0.000000 2.755756 8.361636 8.485338 9.490346 7.596666 3.647976 2.555957 6.091951 3.793036 5.286042 9.484706 10.887766 3.562911 5.904004 1.353661 0.000000 6.778295 1.109180 2.172775 2.182914 2.781871 5.642566 6.785474 2.761217 4.214489 3.256686 2.798179 3.524933 8.134780 3.287696 7.061150 7.370228 0.000000 7.516487 1.110787 2.169922 2.182992 2.807632 6.287867 7.568420 3.496216 5.095087 3.854964 3.522093 2.820911 8.751389 4.478833 8.136445 8.599851 1.772918 0.000000 8.823015 2.186618 1.107741 2.895085 2.173418 7.005509 8.463286 3.521957 5.965554 4.532673 3.604448 2.848197 9.517618 4.120231 8.874430 9.525413 3.092658 2.513246 0.000000 8.274331 2.188985 1.107427 2.860017 2.188280 6.504595 7.842625 2.855517 5.301714 4.104221 2.843398 3.497637 9.027598 2.823009 7.966254 8.493756 2.556662 3.093278 1.772961 0.000000 8.842153 2.151540 3.535249 1.111406 4.736590 7.989470 9.063302 5.147153 6.567802 5.634523 2.156810 2.158043 10.427274 5.572576 9.357603 9.512764 2.455739 2.439942 3.865411 3.855615 0.000000 6.748587 2.826617 2.183226 4.295012 1.108264 4.850640 6.363452 2.164656 4.101157 2.590850 5.192331 4.747784 7.269926 3.512104 7.050300 7.873484 3.123534 2.593752 2.500457 3.095698 4.885480 0.000000 7.476328 3.521388 2.173008 4.793728 1.111648 5.272393 6.788712 2.160800 4.581043 3.207231 5.239949 5.198906 7.651060 2.843832 7.195850 8.074606 3.805255 3.787905 2.441566 2.503425 5.642496 1.782250 0.000000 3.441536 6.612744 6.191967 8.089170 4.811374 1.108139 2.189559 3.644189 2.186030 2.835959 8.439689 9.113756 2.766412 4.078568 2.807101 4.074398 6.019929 6.664719 6.983315 6.440784 8.438954 4.894055 4.970358 0.000000 2.746363 6.378055 6.255839 7.877469 4.916321 1.111379 2.180365 3.951398 2.186836 2.716087 8.508849 8.855526 2.744797 4.871982 3.484405 4.552217 5.816449 6.153537 6.989194 6.767991 8.054548 4.636460 5.328096 1.775851 0.000000 2.584444 5.087490 5.418059 6.367340 4.569244 2.162276 2.757070 3.301659 1.109320 2.160275 6.805744 7.635003 4.196960 3.921969 3.300278 3.709529 4.204536 5.079687 6.383945 5.778596 6.360163 4.580553 5.343555 3.081154 2.561472 0.000000 3.444886 5.248564 5.188914 6.511131 4.289097 2.181613 2.884258 2.773234 1.104005 2.178851 6.619514 7.798256 4.297645 2.760436 2.763101 3.325972 4.374142 5.555185 6.213401 5.246847 6.742928 4.675260 4.815524 2.505312 3.095694 1.767359 0.000000 4.517281 3.888441 3.837633 5.417669 2.661622 2.857481 4.271591 2.109389 2.213118 1.103310 6.212563 6.298285 5.248226 3.523945 5.140408 5.953571 3.517900 3.610354 4.538217 4.532951 5.671691 2.258751 3.397523 3.267101 2.578437 2.558478 3.127549 0.000000 9.705176 2.904021 2.944223 2.207673 4.368134 8.309205 9.484620 4.834501 6.914177 5.924145 1.106203 2.816884 10.819208 4.536388 9.449859 9.704764 3.250582 3.920041 3.241893 2.305506 3.094466 5.103845 4.795695 8.389291 8.638972 7.141252 6.724215 6.361776 0.000000 10.295521 3.537525 4.225774 2.200489 5.673957 9.258836 10.313367 6.043290 7.772630 6.907070 1.106142 2.806381 11.731291 5.867420 10.290220 10.365523 3.782011 4.356082 4.493468 3.878840 2.482704 6.223372 6.295451 9.515915 9.552422 7.757728 7.621711 7.253089 1.783321 0.000000 8.663353 2.795039 3.487310 2.204231 4.653342 7.661691 8.641464 4.643312 6.149834 5.447612 1.106559 3.520561 10.086347 4.336604 8.538232 8.593428 2.559191 3.785049 4.170328 3.063562 2.524769 5.316806 5.366259 7.930753 8.060506 6.153413 5.906369 5.955267 1.789174 1.789231 0.000000 10.093251 2.798394 3.443311 2.205812 4.664183 8.831288 10.144207 5.727266 7.638094 6.347864 3.521690 1.106609 11.310025 6.434218 10.661107 11.086574 3.800001 2.586417 2.996590 4.059048 2.531357 4.543751 5.291971 9.119336 8.676116 7.643335 8.002582 6.105953 3.835799 3.826027 4.380309 0.000000 11.042728 3.539278 4.207709 2.200390 5.682234 9.860235 11.098535 6.576127 8.522865 7.351423 2.809036 1.106282 12.378258 6.922986 11.409355 11.690300 4.358766 3.796789 3.900753 4.394394 2.481581 5.849096 6.262200 10.131762 9.868428 8.509321 8.687319 7.327393 3.172925 2.610643 3.825563 1.789235 0.000000 10.504955 2.908296 2.918370 2.206475 4.381211 8.983385 10.343199 5.492792 7.757490 6.444103 2.812576 1.106154 11.527111 5.846471 10.669210 11.121274 3.913156 3.286900 2.344450 3.097684 3.094459 4.640599 4.752837 9.090360 8.994693 7.961221 7.922351 6.451905 2.626149 3.163173 3.833204 1.788596 1.783557 0.000000 3.442332 9.118230 8.790384 10.581306 7.399847 2.847608 2.207586 6.238200 4.298011 5.305493 10.926853 11.649049 1.105244 6.556701 2.761151 3.960990 8.453602 9.092274 9.571829 9.039305 10.827583 7.378417 7.520162 2.609725 3.158420 4.775991 4.501362 5.557834 10.928400 11.978671 10.330651 11.604332 12.655167 11.675328 0.000000 2.781848 8.847592 8.721142 10.324704 7.346158 2.766307 2.202768 6.316758 4.227879 5.139375 10.894253 11.340318 1.108119 6.990332 3.480719 4.510614 8.220961 8.617139 9.452753 9.168340 10.444004 7.079555 7.632313 3.061854 2.493697 4.408754 4.804391 5.066209 11.028556 11.925123 10.356240 11.146372 12.341971 11.486477 1.786642 0.000000 2.680554 9.725038 9.665146 11.122108 8.384144 3.509999 2.186886 7.140495 4.780689 6.026321 11.502297 12.287939 1.103324 7.505243 2.768363 3.488829 8.950244 9.635158 10.513587 9.963226 11.195971 8.293046 8.699208 3.796404 3.738068 4.858615 5.019229 6.208588 11.661761 12.497423 10.820549 12.212367 13.239108 12.463613 1.791506 1.798686 0.000000 6.693599 3.355503 2.928059 4.227905 2.935373 5.114466 6.192362 2.180383 3.820039 3.223360 3.858655 5.408255 7.494696 1.108318 5.987174 6.373653 2.799889 4.231155 3.951474 2.378995 4.854944 3.915882 3.355339 5.066588 5.717564 4.353016 3.357302 4.132644 3.627530 4.882021 3.310724 5.965537 6.208117 5.288095 7.501768 7.875934 8.313808 0.000000 5.471367 4.675977 4.200036 5.798073 3.530180 3.777494 4.726247 2.195325 2.760821 2.721784 5.590550 6.989299 5.951628 1.102087 4.386757 4.922585 3.985340 5.307554 5.201718 3.889850 6.313256 4.342719 3.793949 3.584321 4.586921 3.550865 2.039072 3.811673 5.406942 6.613570 4.958502 7.400005 7.858347 6.883935 5.864473 6.456295 6.748186 1.781787 0.000000 6.935331 4.364940 3.353520 5.433754 2.766584 4.879713 6.092886 2.172674 4.020030 3.325041 5.214887 6.320997 7.133241 1.107931 5.940775 6.631943 4.081325 5.069468 4.136031 2.870009 6.215107 3.785377 2.588513 4.460562 5.460018 4.895101 3.624691 4.198777 4.718988 6.258406 4.895069 6.768677 7.228323 5.952836 6.900999 7.490488 8.048610 1.776813 1.788889 0.000000 3.410207 8.150222 7.889638 9.437364 6.768741 2.820534 2.210985 5.331147 3.420724 4.685090 9.450086 10.689833 2.844125 5.102658 1.100668 2.133357 7.317375 8.414830 8.840600 7.866790 9.691736 7.097067 6.979439 2.641833 3.829959 3.939555 2.950646 5.405572 9.446168 10.440923 8.691600 10.879819 11.599603 10.724376 2.645676 3.847944 3.219553 5.862790 4.132514 5.545046 0.000000 0.990962 7.693847 7.988856 9.018394 6.903339 2.684931 2.021402 5.782375 3.352207 4.455155 9.616253 10.173006 2.607245 6.513126 3.272098 3.739363 6.920800 7.431311 8.829653 8.477353 8.909328 6.627030 7.526803 3.673562 2.520174 2.880178 4.017075 4.370618 9.975964 10.548468 8.994367 9.990602 11.067849 10.533066 3.647190 2.496570 2.891641 7.126953 6.004077 7.322811 4.177837 0.000000 3.851039 8.865652 8.943832 9.908524 8.138447 4.528431 3.549673 6.611800 4.553112 5.982509 9.735758 11.338451 4.446042 6.178746 2.139301 1.096092 7.855099 9.218253 10.005525 8.822328 9.962966 8.535591 8.562967 4.791729 5.508909 4.554274 3.872681 6.760872 9.910733 10.577681 8.792273 11.631029 12.100565 11.535381 4.665771 5.461864 4.311432 6.570945 5.125484 6.836600 2.480322 4.835272 0.000000 2.392138 8.405119 8.714927 9.485546 7.895595 3.963683 2.806607 6.429974 4.005611 5.502099 9.566014 10.903628 3.851585 6.398864 2.128563 1.094017 7.384571 8.558823 9.757172 8.807935 9.382380 8.075936 8.493083 4.625945 4.702803 3.612982 3.726628 6.046420 9.905030 10.401471 8.664872 11.049633 11.669077 11.241476 4.497346 4.646378 3.661219 6.779607 5.501626 7.237467 3.107714 3.344325 1.879389 0.000000 C15H28O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,11,12,14,13,15,3,9,2,5,10,6,4,8,7,1/E:(2,3)/CRV:1.3,6.3,11.3,14.3/rA:44OCCCCCCC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s1s6;s5;s6;s8s9;s4;s4;s7;s8;s7;s15;s2;s2;s3;s3;s4;s5;s5;s6;s6;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0783065 0.1479967 0.1447241 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= 11628 NPrTT= 57036 LenC2= 9932 LenP2D= 31179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.69D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 208 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -662.190407072802 -662.330385979295 -0.139978906493 -662.639448615863 -0.309062636569 -662.645945568551 -0.006496952688 -662.652600546039 -0.006654977488 -662.653031918588 -0.000431372549 -662.653066245798 -0.000034327209 -662.653069806635 -0.000003560837 -662.653081774285 -0.000011967650 -662.653081871825 -0.000000097541 -662.653082103718 -0.000000231893 -662.653082307944 -0.000000204225 -662.653082311108 -0.000000003165 -662.653082311374 -0.000000000266 -662.653082311421 -0.000000000047 -662.653082311431 -0.000000000010 -662.653082311 16 6.589390038890e+02 -3.715820608097e+03 1.305849472256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905812. IVT= 161998 IEndB= 161998 NGot= 2818572288 MDV= 2543775525 LenX= 2543775525 LenY= 2543728428 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= 23436 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279756520. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 1.78D+02 7.72D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 2.63D+01 1.89D+00. 132 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 6.45D-02 2.83D-02. 132 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 1.28D-05 4.74D-04. 49 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 1.80D-09 3.89D-06. 3 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 8.23D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 580 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.600 3.821 160.571 -8.136 3.847 146.400 262.248 10.329 273.676 -29.110 -0.569 260.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2095.699S 2017-08-29T02:13:24.000+02:00 -18.75431 -9.96051 -9.89739 -9.89627 -9.89454 -9.89333 -9.88900 -9.88631 -9.88308 -9.88237 -9.88221 -9.88207 -9.88120 -9.87745 -9.87355 -9.87338 -0.92384 -0.73885 -0.72810 -0.71489 -0.68408 -0.66150 -0.64986 -0.61053 -0.60414 -0.59901 -0.56384 -0.54252 -0.51958 -0.49322 -0.47630 -0.45367 -0.42531 -0.41892 -0.40603 -0.40198 -0.39623 -0.38441 -0.38132 -0.37675 -0.36628 -0.36159 -0.35861 -0.34475 -0.34145 -0.33499 -0.32852 -0.32250 -0.31660 -0.31316 -0.30903 -0.30178 -0.29398 -0.28801 -0.28250 -0.27419 -0.26854 -0.26465 -0.26134 -0.25580 -0.22355 -0.21620 -0.18966 -0.01727 -0.00010 0.04210 0.07471 0.09012 0.09336 0.10137 0.11071 0.11184 0.11856 0.12064 0.12603 0.13001 0.13478 0.13843 0.14345 0.14490 0.15119 0.15347 0.15731 0.15984 0.16564 0.16739 0.17347 0.17667 0.17828 0.18301 0.18615 0.18919 0.19682 0.19832 0.20168 0.20358 0.21115 0.22089 0.22382 0.22851 0.22977 0.23534 0.24447 0.24604 0.25079 0.25843 0.27473 0.28193 0.28341 0.28775 0.29386 0.29832 0.30540 0.31512 0.32201 0.33254 0.33410 0.34530 0.34887 0.35467 0.36692 0.36925 0.37125 0.37963 0.38780 0.39521 0.40489 0.41243 0.41852 0.42960 0.43215 0.43928 0.45802 0.47215 0.47853 0.48034 0.48862 0.50101 0.51152 0.51584 0.52769 0.53742 0.54573 0.54878 0.55028 0.57437 0.58651 0.59251 0.60720 0.63365 0.67407 0.69300 0.71598 0.76184 0.78523 0.80751 0.82944 0.84607 0.87351 0.88806 0.90663 0.93616 0.94151 0.94732 0.96226 0.96560 0.98361 0.99071 1.02007 1.03495 1.04052 1.04871 1.06114 1.07161 1.07510 1.08196 1.10765 1.11174 1.12325 1.13717 1.13937 1.14314 1.17647 1.17847 1.18521 1.20154 1.21430 1.22603 1.23347 1.24880 1.27903 1.28487 1.32727 1.33745 1.36744 1.38291 1.40938 1.43981 1.46607 1.74387 22.40467 22.45929 22.50998 22.55233 22.60115 22.61991 22.63567 22.64082 22.64937 22.66752 22.68794 22.69360 22.69720 22.70196 22.76783 41.54255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.475470 -0.371751 -0.417805 -0.025617 -0.557189 -0.454607 0.241760 0.422895 -0.434599 -0.341435 -0.716734 -0.715565 -0.737238 -0.839047 -0.117974 -0.574446 0.212724 0.186396 0.212171 0.210775 0.195394 0.204578 0.200189 0.211997 0.200747 0.219767 0.222628 0.213153 0.209476 0.210400 0.212202 0.211185 0.209298 0.212212 0.215972 0.201229 0.248921 0.230985 0.227814 0.219860 0.221530 0.331221 0.205163 0.256836 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.144250 0.027369 0.005141 0.169778 -0.152421 -0.041863 0.241760 0.422895 0.007795 -0.128282 -0.084656 -0.082870 -0.071116 -0.160389 0.103556 -0.112447 0.00000 -3.71371183e-02 -7.00550724e-01 1.36481657e-01 1.99600433e+02 3.82098815e+00 1.60571117e+02 -8.13552544e+00 3.84737048e+00 1.46400073e+02 -9.6181 -8.7200 -0.0009 -0.0009 -0.0007 4.0977 12.7810 18.4957 23.7655 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1921 17.7929 23.1537 42.8827 56.6197 73.2542 89.8768 107.7144 115.7461 140.7300 165.2255 195.9265 207.2506 228.2089 231.5032 236.8460 262.2755 266.6008 277.8802 302.4712 317.5285 327.5591 354.0349 369.8122 383.5322 403.4737 439.1138 460.5697 506.2288 547.8127 555.9167 576.1695 686.0794 719.4081 742.5185 755.3880 775.8572 793.2526 839.5303 879.5139 886.0333 910.5780 914.7159 933.6958 954.1208 955.7421 970.9614 976.0191 980.6083 998.5480 1004.7514 1015.6967 1027.9220 1037.7098 1047.0369 1074.4271 1086.4142 1115.9396 1122.4718 1133.6212 1156.7645 1172.2691 1189.0124 1193.1932 1213.2220 1227.5582 1255.3192 1274.1514 1282.2620 1290.7030 1291.5975 1318.3962 1326.4185 1331.9061 1335.1087 1340.9422 1365.1223 1369.4373 1375.9516 1379.5908 1393.5217 1396.9734 1414.9260 1451.6973 1453.2765 1458.9850 1462.5876 1463.7567 1465.1591 1470.6613 1472.1555 1474.6489 1479.5387 1483.6208 1485.4934 1489.8546 1659.0975 1685.9753 2944.5903 2946.7171 2955.3858 2963.6809 2963.8579 2967.2204 2970.5793 2971.8470 2979.4479 2981.2025 3003.2870 3012.5314 3018.2794 3031.2169 3041.3851 3048.5500 3061.5694 3062.6969 3063.2416 3066.8071 3067.3047 3068.8753 3083.7293 3091.5932 3095.3999 3108.8943 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