Gaussian 09 GINC-KIMIK2064 CBGUSER 000187231 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 339.2540031999998 0 1 AuxInfo=1/0/N:18,21,19,26,24,17,15,23,14,22,25,9,12,10,20,27,16,11,6,13,7,4,5,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3/rA:42FOOC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s2s5;s4;s5;s7;s7;s3s8;s9s10;s6;s11;s11s15;s9;s10;s16;s12s18;s12s20;s13s19;s16;s20;s24;s1s25s26;s8;s13;s14;s15;s17;s18;s19;s21;s22;s23;s24;s2;s25;s3;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18598.inp" -scrdir="/scratch/" chk=000187231.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187231 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 22 23 24 24 25 25 26 26 27 8 39 13 41 6 7 9 6 8 10 15 11 12 13 28 14 18 14 19 16 17 21 22 23 29 30 17 31 20 24 32 21 33 23 34 22 25 35 36 37 26 38 27 40 27 42 1.3344 1.4372 0.982 1.4376 0.9842 1.4208 1.4447 1.4292 1.421 1.513 1.4016 1.4461 1.4047 1.4451 1.5545 1.1203 1.3903 1.4594 1.4111 1.4709 1.4408 1.4435 1.4606 1.377 1.4999 1.1183 1.09 1.3592 1.0968 1.4211 1.4316 1.0926 1.3489 1.0906 1.3374 1.091 1.4286 1.4302 1.0908 1.09 1.0904 1.3729 1.0934 1.3723 1.0889 1.4222 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 13 6 6 7 6 6 8 4 4 5 4 4 11 2 2 2 5 5 13 4 4 14 5 5 14 7 7 16 7 7 21 3 3 3 8 8 23 9 9 10 6 6 17 11 11 20 11 11 15 9 9 21 10 10 23 16 16 22 12 12 18 12 12 20 13 13 19 16 16 26 20 20 27 24 24 27 1 1 25 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 39 41 7 9 9 8 10 10 5 15 15 11 12 12 5 13 28 13 28 28 14 18 18 14 19 19 16 17 17 21 22 22 8 23 29 23 29 29 10 30 30 17 31 31 20 24 24 15 32 32 21 33 33 23 34 34 22 25 25 18 35 35 20 36 36 19 37 37 26 38 38 27 40 40 27 42 42 25 26 26 111.0154 109.6232 120.354 119.7902 119.8551 121.0485 119.722 119.1766 119.5227 117.6728 122.8006 120.4209 119.6444 119.9346 112.7113 105.9157 102.6641 114.1929 110.5663 110.0973 119.6727 119.0892 121.2363 120.499 120.6391 118.8474 119.9828 118.2807 121.7358 118.5586 120.0588 121.3825 109.0504 105.3936 108.08 113.6654 110.0822 110.3241 120.649 120.0876 119.2632 121.6061 118.1391 120.254 119.1606 121.9228 118.9166 121.6301 118.007 120.3624 121.3671 117.173 121.4599 121.7001 116.5834 121.7041 119.9239 119.7564 120.3196 121.4756 117.0834 121.4409 120.9373 120.7033 118.3594 120.8773 115.0805 124.039 121.4778 118.5154 120.0068 118.4386 119.5178 122.0435 118.0399 121.7468 120.2133 119.2253 117.4041 123.3706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 39 39 39 41 41 41 7 7 9 9 6 6 9 9 6 6 7 7 8 8 10 10 6 6 6 10 10 10 6 6 8 8 4 4 5 5 4 4 12 12 4 4 11 11 2 2 2 5 5 5 28 28 28 4 4 18 18 4 4 14 14 5 5 19 19 5 5 14 14 7 7 17 17 7 7 16 16 7 7 22 22 7 7 21 21 3 3 8 8 29 29 6 6 31 31 11 11 24 24 11 11 20 20 9 9 33 33 10 10 34 34 16 16 25 25 16 16 22 22 16 16 38 38 20 20 40 40 24 24 42 42 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 8 8 8 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 8 8 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 17 17 17 17 20 20 20 20 24 24 24 24 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 5 13 28 8 23 29 5 15 5 15 11 12 11 12 14 18 14 18 4 15 4 15 2 13 28 2 13 28 14 19 14 19 17 31 17 31 16 17 16 17 21 22 21 22 3 23 29 3 23 29 3 23 29 10 30 10 30 21 33 21 33 9 30 9 30 23 34 23 34 20 24 20 24 15 32 15 32 18 35 18 35 20 36 20 36 19 37 19 37 19 37 11 32 11 32 22 25 22 25 26 38 26 38 12 35 12 35 13 37 13 37 12 36 12 36 27 40 27 40 27 42 27 42 1 26 1 26 1 25 1 25 44.6875 -80.8555 163.6581 57.0634 179.4431 -62.5973 178.6211 -2.0816 -1.6879 177.6094 0.9596 -179.1705 -178.7312 1.1387 -1.2644 179.2147 178.4281 -1.0927 -178.4093 2.3311 4.2569 -175.0028 40.411 161.3371 -73.8491 -142.2409 -21.3147 103.499 -3.9116 174.687 178.7044 -2.6969 1.6583 -178.0257 -179.0692 1.2468 -179.6322 0.6552 0.4982 -179.2144 -0.4801 179.6483 179.3905 -0.4812 -82.6285 160.1168 35.7846 152.7435 35.4889 -88.8434 27.681 -89.5737 146.094 1.6639 -178.45 -178.8258 1.0603 0.389 -179.5553 -179.1241 0.9316 0.9344 -178.9526 -177.689 2.424 12.8762 -165.8654 -168.5023 12.7561 -0.188 179.7788 179.5144 -0.5187 -1.116 178.6286 179.1766 -1.0788 -0.2302 179.9045 179.6397 -0.2256 0.1456 -179.9226 -179.7224 0.2094 -147.2177 33.4147 -27.8581 152.7744 96.3436 -83.024 -0.0588 -179.7974 179.6186 -0.12 -0.1461 179.9096 179.8861 -0.0583 -179.9115 0.0951 0.0554 -179.9379 0.2779 -179.8627 -179.7802 0.0792 3.8181 -176.8732 -177.5047 1.8041 0.1663 -179.7671 -179.8897 0.177 0.0249 -179.9889 -179.9192 0.067 -0.018 179.9986 179.9753 -0.0082 -179.9853 0.0138 0.0289 -179.972 179.9816 -0.0175 -0.0347 179.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 18528 NPrTT= 96753 LenC2= 15374 LenP2D= 48939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.00D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00972 0.01205 0.01278 0.01344 0.01477 0.01586 0.01595 0.01646 0.01665 0.01688 0.01693 0.01713 0.01729 0.01737 0.01746 0.01844 0.01880 0.01908 0.01949 0.01962 0.01962 0.01983 0.02009 0.02023 0.02062 0.02079 0.02095 0.02107 0.02118 0.02168 0.02204 0.02247 0.02278 0.02345 0.04020 0.04688 0.05432 0.05999 0.07766 0.08157 0.12804 0.15561 0.15950 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16032 0.16040 0.16600 0.17507 0.20945 0.21745 0.22383 0.22429 0.22683 0.22871 0.23533 0.23696 0.24174 0.24457 0.24639 0.24860 0.24947 0.24986 0.24998 0.25467 0.26031 0.27513 0.31215 0.31541 0.31721 0.31811 0.33013 0.33146 0.34131 0.34425 0.34458 0.34622 0.34702 0.34724 0.34756 0.34779 0.34811 0.34876 0.34920 0.35024 0.35506 0.36871 0.37465 0.37920 0.38535 0.38742 0.38925 0.39116 0.39377 0.39680 0.40432 0.40930 0.42054 0.42220 0.43016 0.43050 0.44195 0.46536 0.47962 0.48513 0.49678 0.50297 0.50670 0.50909 0.51579 0.52773 0.54287 0.56377 RFO step: Lambda=-1.84778963D-06. 1 2 3 0.00122577 0.00000205 0.00000000 0.00000436 0.00000404 0.00000404 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.66528 2.81598 1.87599 2.76466 1.87797 2.73779 2.72437 2.72679 2.71221 2.89735 2.70179 2.73573 2.70977 2.75131 2.92262 2.09389 2.66560 2.74046 2.67708 2.78925 2.74607 2.72233 2.74002 2.65161 2.84412 2.11799 2.07309 2.61807 2.06358 2.74367 2.70940 2.06695 2.60294 2.07111 2.57003 2.07166 2.69537 2.71290 2.07112 2.07248 2.06803 2.63989 2.06530 2.61761 2.06731 2.68366 2.06621 1.88899 1.86353 2.10786 2.08658 2.08858 2.15115 2.08442 2.04199 2.09202 2.04295 2.14802 2.10591 2.08622 2.09103 2.01679 1.84599 1.79144 1.98331 1.92469 1.88808 2.07869 2.08600 2.11836 2.09360 2.10787 2.08077 2.09373 2.05132 2.13808 2.07929 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0.00006 -0.00018 0.00012 -0.00012 -0.00098 -0.00045 -0.00117 -0.00064 0.00028 0.00031 0.00006 0.00008 -0.00019 -0.00014 0.00004 0.00009 -0.00022 -0.00012 0.00001 0.00010 0.00000 0.00009 -0.00005 0.00004 0.00020 0.00011 0.00011 0.00002 2.66471 2.81499 1.87612 2.76449 1.87808 2.73818 2.72436 2.72682 2.71254 2.89836 2.70208 2.73597 2.70997 2.75152 2.92352 2.09375 2.66592 2.74050 2.67719 2.78965 2.74588 2.72218 2.74002 2.65196 2.84448 2.11791 2.07320 2.61840 2.06344 2.74380 2.70942 2.06706 2.60323 2.07121 2.57000 2.07172 2.69565 2.71277 2.07121 2.07259 2.06818 2.63989 2.06539 2.61803 2.06756 2.68414 2.06648 1.88880 1.86320 2.10778 2.08677 2.08847 2.15134 2.08419 2.04208 2.09200 2.04295 2.14803 2.10586 2.08616 2.09114 2.01694 1.84732 1.79184 1.98251 1.92443 1.88734 2.07849 2.08626 2.11829 2.09378 2.10776 2.08068 2.09372 2.05157 2.13783 2.07947 2.08963 2.11407 1.91843 1.91137 1.91070 1.97302 1.86178 1.88705 2.12717 2.08003 2.07597 2.12265 2.06986 2.09067 2.07881 2.14465 2.05972 2.13439 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-0.58449 2.64285 1.47250 -1.58335 0.00572 -3.13043 -3.14117 0.00587 -0.00457 3.13975 3.13886 -0.00001 -3.13978 -0.00082 -0.00009 3.13886 0.01319 -3.13643 -3.13024 0.00333 0.08719 3.13789 -3.04955 0.00116 0.00519 -3.13381 -3.13915 0.00503 0.00012 -3.14137 -3.13872 0.00297 0.00008 3.14116 -3.13892 0.00215 -3.14092 -0.00014 0.00057 3.14135 3.14083 0.00004 -0.00026 -3.14105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000062 0.008551 0.001226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.338298e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 22 23 24 24 25 25 26 26 27 8 39 13 41 6 7 9 6 8 10 15 11 12 13 28 14 18 14 19 16 17 21 22 23 29 30 17 31 20 24 32 21 33 23 34 22 25 35 36 37 26 38 27 40 27 42 1.4104 1.4902 0.9927 1.463 0.9938 1.4488 1.4417 1.443 1.4352 1.5332 1.4297 1.4477 1.4339 1.4559 1.5466 1.108 1.4106 1.4502 1.4166 1.476 1.4532 1.4406 1.45 1.4032 1.505 1.1208 1.097 1.3854 1.092 1.4519 1.4338 1.0938 1.3774 1.096 1.36 1.0963 1.4263 1.4356 1.096 1.0967 1.0944 1.397 1.0929 1.3852 1.094 1.4201 1.0934 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 13 6 6 7 6 6 8 4 4 5 4 4 11 2 2 2 5 5 13 4 4 14 5 5 14 7 7 16 7 7 21 3 3 3 8 8 23 9 9 10 6 6 17 11 11 20 11 11 15 9 9 21 10 10 23 16 16 22 12 12 18 12 12 20 13 13 19 16 16 26 20 20 27 24 24 27 1 1 25 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 39 41 7 9 9 8 10 10 5 15 15 11 12 12 5 13 28 13 28 28 14 18 18 14 19 19 16 17 17 21 22 22 8 23 29 23 29 29 10 30 30 17 31 31 20 24 24 15 32 32 21 33 33 23 34 34 22 25 25 18 35 35 20 36 36 19 37 37 26 38 38 27 40 40 27 42 42 25 26 26 108.2313 106.7726 120.7717 119.5524 119.667 123.2518 119.4286 116.9976 119.8641 117.0524 123.0727 120.66 119.5316 119.8071 115.5537 105.7674 102.6418 113.6352 110.2766 108.1791 119.1003 119.5192 121.3729 119.9546 120.7723 119.2191 119.9617 117.532 122.503 119.1346 119.7345 121.13 109.8723 109.5585 109.4555 113.0735 106.7017 108.0809 121.8746 119.1669 118.9581 121.6186 118.6008 119.7798 119.1042 122.8757 118.02 122.3012 119.648 118.0502 121.0471 118.2964 120.6564 121.9616 117.3735 120.6643 119.6672 119.8167 120.5159 121.0755 118.2557 120.6673 121.7185 119.3677 118.9137 119.1654 117.5223 123.1149 121.8405 119.9745 118.1848 118.944 120.5724 120.4837 118.3682 121.9224 119.7094 119.2555 117.7339 123.0105 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 39 39 39 41 41 41 7 7 9 9 6 6 9 9 6 6 7 7 8 8 10 10 6 6 6 10 10 10 6 6 8 8 4 4 5 5 4 4 12 12 4 4 11 11 2 2 2 5 5 5 28 28 28 4 4 18 18 4 4 14 14 5 5 19 19 5 5 14 14 7 7 17 17 7 7 16 16 7 7 22 22 7 7 21 21 3 3 8 8 29 29 6 6 31 31 11 11 24 24 11 11 20 20 9 9 33 33 10 10 34 34 16 16 25 25 16 16 22 22 16 16 38 38 20 20 40 40 24 24 42 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 8 8 8 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 8 8 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 17 17 17 17 20 20 20 20 24 24 24 24 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 5 13 28 8 23 29 5 15 5 15 11 12 11 12 14 18 14 18 4 15 4 15 2 13 28 2 13 28 14 19 14 19 17 31 17 31 16 17 16 17 21 22 21 22 3 23 29 3 23 29 3 23 29 10 30 10 30 21 33 21 33 9 30 9 30 23 34 23 34 20 24 20 24 15 32 15 32 18 35 18 35 20 36 20 36 19 37 19 37 19 37 11 32 11 32 22 25 22 25 26 38 26 38 12 35 12 35 13 37 13 37 12 36 12 36 27 40 27 40 27 42 27 42 1 26 1 26 1 25 1 49.9819 -76.6561 170.0422 49.4686 174.2645 -67.3888 178.5294 -2.6286 -2.5562 176.2858 1.1322 -179.2896 -177.781 1.7972 -1.4562 179.5307 177.4703 -1.5428 178.6835 -0.0858 5.4004 -173.3689 36.5206 159.0691 -79.2808 -150.0445 -27.496 94.1541 -4.2609 173.0464 -177.9585 -0.6511 1.9237 -177.7613 -179.2746 1.0404 -179.5106 1.1336 0.9123 -178.4434 -0.8032 179.5246 178.7787 -0.8936 -65.6502 171.6055 52.9187 166.5554 43.8111 -74.8756 43.7449 -78.9995 162.3138 2.665 -177.5582 -178.3409 1.4359 0.2647 -179.6294 -178.7253 1.3806 0.2022 -179.575 -177.1469 3.0758 13.3422 -166.9376 -169.3309 10.3893 -0.3412 179.5454 178.9814 -1.132 -1.8913 177.8088 178.7705 -1.5294 -0.4811 179.9543 179.1864 -0.3782 0.2938 -179.8541 -179.3718 0.4803 -156.3543 28.592 -33.4356 151.5106 84.4483 -90.6054 0.3378 -179.3669 -179.9808 0.3145 -0.2568 179.8865 179.851 -0.0057 -179.8998 -0.0379 -0.012 179.8499 0.752 -179.6939 -179.3563 0.1977 5.0519 179.814 -174.6592 0.1029 0.2809 -179.5719 -179.8635 0.2838 0.0178 -179.9792 -179.8376 0.1653 0.017 179.9818 -179.8473 0.1176 -179.9612 -0.0131 0.0358 179.9839 179.9447 -0.0042 -0.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 339.2540031999998 AuxInfo=1/0/N:18,21,19,26,24,17,15,23,14,22,25,9,12,10,20,27,16,11,6,13,7,4,5,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3/rA:42FOOC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s2s5;s4;s5;s7;s7;s3s8;s9s10;s6;s11;s11s15;s9;s10;s16;s12s18;s12s20;s13s19;s16;s20;s24;s1s25s26;s8;s13;s14;s15;s17;s18;s19;s21;s22;s23;s24;s2;s25;s3;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.386912 0.000000 13.125845 3.020049 0.000000 7.799633 4.303922 6.199383 0.000000 9.858003 2.456408 3.751680 2.455077 0.000000 8.437790 2.937080 4.974337 1.420750 1.420987 0.000000 6.373173 5.235774 7.455780 1.444739 3.780713 2.486029 0.000000 10.744082 1.437206 2.437601 3.851097 1.513029 2.554650 5.040247 0.000000 8.753982 5.085149 6.431392 1.429239 2.831287 2.465553 2.487132 4.343871 0.000000 10.597676 3.659212 4.136720 2.817534 1.401614 2.441032 4.262191 2.514251 2.433991 0.000000 5.564027 5.137727 7.675660 2.472972 4.294786 2.874073 1.404688 5.251725 3.772066 5.123224 0.000000 6.045062 6.606194 8.695807 2.498191 4.952923 3.799958 1.445115 6.325227 2.871158 5.128392 2.467271 0.000000 12.193838 2.389002 1.437572 5.005673 2.575552 3.882676 6.314254 1.554499 5.155441 2.881507 6.676689 7.490910 0.000000 10.098569 4.821414 5.543909 2.437818 2.441995 2.823594 3.755274 3.819478 1.390281 1.411109 4.910186 4.261328 4.272275 0.000000 7.787530 2.788715 5.338539 2.453202 2.517313 1.446127 2.823026 2.986271 3.769185 3.783255 2.447204 4.268133 4.492996 4.267700 0.000000 4.123263 6.442236 9.070773 3.791786 5.735430 4.314841 2.464160 6.660206 4.951152 6.528997 1.440849 2.845890 8.097684 6.196856 3.764213 0.000000 6.451168 4.023170 6.683303 2.820284 3.755797 2.449259 2.445016 4.344976 4.249242 4.889384 1.443470 3.776546 5.843153 5.083315 1.359184 2.519452 0.000000 8.483188 6.498650 7.858347 2.490161 4.290342 3.792563 2.858170 5.802849 1.459443 3.778452 4.262658 2.451530 6.567778 2.483394 4.942442 5.124383 5.119647 0.000000 12.062439 4.166730 3.536572 4.287069 2.495856 3.793368 5.731285 2.889995 3.765097 1.470875 6.565815 6.556117 2.469233 2.481439 5.007954 7.982491 6.217719 4.963956 0.000000 3.630839 7.568863 10.084487 4.279993 6.539085 5.156978 2.835388 7.649382 5.132033 7.097209 2.468009 2.441238 9.015017 6.491213 4.915205 1.421120 3.802775 4.892703 8.565753 0.000000 7.288722 7.111621 8.822691 2.858080 5.114726 4.278566 2.497918 6.602870 2.449254 4.883120 3.786890 1.460550 7.549983 3.713008 5.128947 4.306111 4.941959 1.348877 6.178203 3.789512 0.000000 4.814078 7.618909 9.895125 3.756208 6.189671 4.930434 2.444971 7.484140 4.248137 6.475111 2.835919 1.376985 8.726273 5.638275 5.099466 2.466991 4.278670 3.703432 7.915283 1.428606 2.474653 0.000000 12.752294 3.724794 2.336852 5.137213 2.900673 4.320563 6.558933 2.556906 4.880336 2.453471 7.192066 7.545908 1.499857 3.704986 5.278310 8.631915 6.595067 6.173613 1.337409 9.374229 7.325897 8.870533 0.000000 3.596389 6.869100 9.624392 4.984184 6.612277 5.217055 3.784511 7.300887 6.250291 7.579912 2.511359 4.276887 8.786622 7.421024 4.316207 1.431593 2.957158 6.533159 8.993924 2.456932 5.737318 3.767320 9.497816 0.000000 2.334929 8.858142 11.448623 5.710135 7.951341 6.557272 4.265563 9.018059 6.526593 8.527269 3.778237 3.742509 10.404821 7.897482 6.199886 2.466267 4.985312 6.162808 9.995660 1.430180 4.954202 2.479758 10.798424 2.823189 0.000000 2.355868 8.218044 10.993099 6.213130 7.962659 6.557518 4.910922 8.673496 7.397864 8.885388 3.768310 5.105982 10.155927 8.634253 5.689038 2.446768 4.330000 7.498351 10.315767 2.836557 6.538845 4.265130 10.854777 1.372850 2.460306 0.000000 1.334352 9.098240 11.812110 6.482870 8.523724 7.103518 5.066173 9.421511 7.479343 9.272833 4.229815 4.849062 10.868060 8.807935 6.475821 2.789158 5.151225 7.300396 10.735881 2.407907 6.168994 3.717622 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13091 0.86137 1.02357 0.90495 1.12497 1.43286 1.39156 0.31299 0.49070 0.49630 1.13227 0.85954 0.94010 0.90078 1.30609 1.13262 1.02982 0.49431 0.40152 0.23728 1.13231 0.85950 0.94372 0.90867 1.20818 0.98428 1.26458 0.44884 0.21169 0.47748 1.17426 0.81361 0.74690 0.48145 0.92331 0.92681 0.78407 -0.04623 0.00598 0.21399 1.17427 0.81364 0.74459 0.43408 0.91702 0.91245 0.79164 -0.04632 0.02290 0.21243 1.17429 0.81368 0.74929 0.46379 0.92647 0.92649 0.77735 -0.14575 -0.16120 0.22036 1.17426 0.81361 0.74545 0.49518 0.92176 0.92677 0.78796 -0.04952 -0.02850 0.21689 1.17439 0.81389 0.73771 0.59414 0.87861 0.81578 0.87470 0.05117 0.12885 0.18536 1.17430 0.81371 0.75274 0.44267 0.93933 0.91880 0.77143 -0.15261 -0.37177 0.19304 1.17431 0.81373 0.75078 0.47283 0.92118 0.93292 0.77187 -0.08689 -0.34527 0.19883 1.17428 0.81368 0.75062 0.45749 0.92395 0.92997 0.77620 -0.11988 -0.27414 0.20964 1.17430 0.81372 0.75310 0.42882 0.94148 0.91478 0.77159 -0.19394 -0.33723 0.19777 1.17441 0.81399 0.74418 0.57709 0.83888 0.83075 0.89744 0.04736 0.10447 0.13067 1.17430 0.81382 0.74536 0.60991 0.93449 0.93759 0.77011 0.30647 0.25393 0.26133 1.17433 0.81387 0.74770 0.58550 0.94904 0.93668 0.74881 0.08367 0.16726 0.23238 1.17427 0.81370 0.74819 0.46864 0.92351 0.91955 0.79082 -0.07949 -0.10716 0.21563 1.17432 0.81389 0.74684 0.56060 0.94530 0.92770 0.76443 0.17136 0.13253 0.24551 1.17434 0.81391 0.75018 0.55899 0.94562 0.92421 0.76203 0.17258 0.14533 0.24544 1.17434 0.81395 0.75209 0.52945 0.90721 0.95160 0.77746 0.06415 0.16687 0.25274 1.17431 0.81372 0.75243 0.45054 0.92281 0.93018 0.77204 -0.17798 -0.33728 0.19988 1.17434 0.81391 0.75020 0.56459 0.94960 0.91927 0.76171 0.18651 0.13480 0.24444 1.17429 0.81383 0.74471 0.61119 0.93939 0.92893 0.77445 0.31015 0.27301 0.25634 1.17439 0.81401 0.75487 0.53006 0.95173 0.90125 0.75468 0.15661 -0.00221 0.20701 1.17433 0.81396 0.75162 0.53027 0.93681 0.93558 0.75854 0.01235 0.12879 0.23737 1.17425 0.81398 0.74413 0.57370 0.92492 0.93535 0.80192 0.18183 0.24412 0.26067 1.17431 0.81406 0.74730 0.56217 0.93775 0.92318 0.78677 0.10944 0.14426 0.25033 1.17442 0.81393 0.78237 0.28430 0.70228 0.98771 0.84101 0.01404 -0.13085 0.18387 0.50570 0.22230 0.50993 0.27788 0.51844 0.22864 0.50877 0.17941 0.52067 0.25885 0.51868 0.23465 0.51847 0.23812 0.51857 0.23396 0.51856 0.22784 0.51304 0.22828 0.51961 0.25442 0.48754 0.16420 0.51309 0.21275 0.48815 0.15455 0.51214 0.22852 -0.5549 1.0330 1.4084 1.8327 -170.5409 -134.7326 -157.7278 -3.4350 -6.7849 -1.5353 -16.2071 19.6012 -3.3940 -3.4350 -6.7849 -1.5353 -18.7540 31.8779 12.2459 27.4390 61.9240 35.1512 -0.6077 -7.5344 2.9916 20.9958 -14091.8771 -2538.8965 -223.9290 -234.7529 -343.4007 -141.5818 1.1783 -152.6283 -45.9430 -2258.6420 -2187.4452 -534.7122 -80.6411 -41.3903 -8.4978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.2540031999998 AuxInfo=1/0/N:18,21,19,26,24,17,15,23,14,22,25,9,12,10,20,27,16,11,6,13,7,4,5,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3/rA:42FOOC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s2s5;s4;s5;s7;s7;s3s8;s9s10;s6;s11;s11s15;s9;s10;s16;s12s18;s12s20;s13s19;s16;s20;s24;s1s25s26;s8;s13;s14;s15;s17;s18;s19;s21;s22;s23;s24;s2;s25;s3;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.691894 0.000000 13.380308 2.884315 0.000000 7.934601 4.486316 6.320716 0.000000 10.038786 2.557803 3.833169 2.495926 0.000000 8.604734 3.071426 5.065095 1.448775 1.435239 0.000000 6.509087 5.420226 7.572191 1.441672 3.818641 2.512880 0.000000 10.991041 1.490151 2.463847 3.927790 1.533214 2.612249 5.124836 0.000000 8.885938 5.278217 6.560799 1.442953 2.875696 2.498645 2.493957 4.406209 0.000000 10.779469 3.791934 4.241091 2.861577 1.429726 2.473960 4.303028 2.526868 2.471246 0.000000 5.691353 5.310254 7.799445 2.498604 4.349211 2.914250 1.433950 5.359913 3.810476 5.189932 0.000000 6.163559 6.810220 8.821296 2.503462 4.998942 3.836778 1.455928 6.412565 2.873806 5.170827 2.500296 0.000000 12.400781 2.421771 1.462996 5.046744 2.577594 3.907647 6.358793 1.546585 5.187259 2.877674 6.748390 7.536152 0.000000 10.250038 4.979167 5.654240 2.460004 2.464477 2.843848 3.775353 3.840668 1.410575 1.416649 4.957455 4.284078 4.274678 0.000000 7.957288 2.898175 5.428557 2.470333 2.534445 1.447688 2.845820 3.066716 3.796569 3.820339 2.475426 4.301691 4.542796 4.287940 0.000000 4.238457 6.627384 9.206394 3.824337 5.802021 4.367251 2.499843 6.784170 4.993443 6.605448 1.453156 2.883475 8.184023 6.252098 3.809847 0.000000 6.595615 4.164731 6.797736 2.835381 3.797512 2.473495 2.457902 4.452084 4.277460 4.945286 1.440596 3.798270 5.918669 5.115950 1.385421 2.537073 0.000000 8.609424 6.694321 7.976174 2.499445 4.325536 3.822332 2.871266 5.856121 1.450188 3.800975 4.304790 2.461996 6.585990 2.494527 4.968920 5.171518 5.146281 0.000000 12.248663 4.268388 3.656912 4.335262 2.526276 3.830247 5.775848 2.882603 3.805631 1.476007 6.636717 6.600737 2.471794 2.495380 5.051276 8.063213 6.280450 4.988472 0.000000 3.721924 7.788828 10.238922 4.317071 6.618166 5.223694 2.875628 7.784029 5.170391 7.177929 2.504409 2.471384 9.107775 6.547827 4.979579 1.451886 3.843495 4.933155 8.649681 0.000000 7.381350 7.326260 8.959742 2.872544 5.169196 4.320988 2.505529 6.685354 2.461852 4.932949 3.816643 1.449958 7.595182 3.750395 5.162225 4.333284 4.962638 1.377414 6.231068 3.801262 0.000000 4.896773 7.837223 10.039149 3.782644 6.256831 4.985389 2.472874 7.596711 4.276956 6.542765 2.864845 1.403170 8.797005 5.687131 5.146919 2.488450 4.304162 3.741544 7.985440 1.426329 2.484936 0.000000 12.971646 3.789610 2.424822 5.209254 2.941398 4.375009 6.629321 2.545893 4.945650 2.480606 7.286391 7.617939 1.505045 3.741829 5.342086 8.738266 6.682743 6.223544 1.360001 9.487305 7.404047 8.967839 0.000000 3.694228 7.061204 9.783195 5.033434 6.701066 5.290005 3.830559 7.456662 6.306431 7.677747 2.535584 4.315915 8.907576 7.491621 4.390706 1.433751 3.005630 6.586366 9.098209 2.473750 5.765792 3.780496 9.630823 0.000000 2.411948 9.082821 11.608790 5.752599 8.036519 6.630010 4.311220 9.161825 6.568935 8.613294 3.818087 3.778372 10.506145 7.958641 6.272511 2.498342 5.034290 6.207683 10.084754 1.435605 4.969410 2.484929 10.917873 2.839326 0.000000 2.422858 8.437023 11.176194 6.278803 8.072818 6.651804 4.973444 8.853300 7.466511 9.001327 3.814886 5.155413 10.300007 8.720133 5.787526 2.473955 4.402478 7.561725 10.438276 2.854377 6.572434 4.280694 11.008795 1.396968 2.465538 0.000000 1.410404 9.327406 11.989861 6.544647 8.628485 7.194370 5.129178 9.590530 7.542325 9.381007 4.281031 4.901204 10.997441 8.888917 6.568069 2.828286 5.218259 7.362730 10.848485 2.429906 6.201352 3.737419 11.561794 2.419406 1.385180 1.420134 0.000000 11.175172 2.042309 2.572674 4.365507 2.180821 3.060948 5.488087 1.108039 4.884649 3.079054 5.629180 6.790179 2.165402 4.341962 3.315863 7.017644 4.648339 6.312377 3.310370 8.060620 7.107802 7.933437 2.937708 7.615143 9.412825 9.002631 9.787205 0.000000 12.404662 2.553792 2.118687 5.181623 2.916441 4.117692 6.446877 2.155093 5.318549 3.205547 6.838902 7.588245 1.120794 4.474477 4.742793 8.241797 6.056147 6.665212 2.937561 9.139780 7.644328 8.826489 2.137380 8.964099 10.520313 10.335440 11.014608 3.052471 0.000000 11.023323 5.917521 6.214980 3.453570 3.452305 3.940564 4.657583 4.697973 2.168297 2.171470 5.929082 4.915555 4.868422 1.097032 5.383883 7.156186 6.184630 2.714834 2.689100 7.301984 4.086457 6.298190 4.032963 8.448604 8.676228 9.629739 9.694457 5.167881 5.053767 0.000000 8.691546 2.169553 4.812875 3.459717 2.764501 2.191304 3.937707 2.699630 4.680015 4.178395 3.459223 5.393528 4.175613 4.933365 1.092002 4.683951 2.148176 5.945050 5.185973 5.949018 6.227866 6.211683 5.198562 5.027397 7.179105 6.408127 7.335258 2.823802 4.428051 6.013763 0.000000 6.373768 4.517760 7.253154 3.928696 4.663671 3.449684 3.453908 5.061115 5.370350 5.907016 2.197856 4.690050 6.541242 6.177108 2.130942 2.776298 1.093780 6.216338 7.176288 4.215916 5.946536 4.963791 7.447146 2.680130 5.187887 4.019142 5.076821 5.159443 6.678638 7.253932 2.442196 0.000000 9.532002 7.401342 8.364110 3.481005 4.942757 4.689058 3.966996 6.436547 2.193416 4.127970 5.400556 3.461233 6.965236 2.714769 5.935946 6.243579 6.210013 1.095987 5.072138 5.911902 2.153588 4.635546 6.384037 7.665283 7.120366 8.605173 8.331237 6.899265 7.039623 2.472990 6.861257 7.287922 0.000000 12.827098 5.363835 4.541816 4.913981 3.484136 4.663146 6.325432 3.963451 4.095560 2.206443 7.328571 6.960213 3.481430 2.691842 5.966531 8.715400 7.123376 5.045738 1.096275 9.162283 6.375281 8.360723 2.138269 9.834569 10.586085 11.139246 11.444134 4.295894 3.899654 2.429537 6.188881 8.067050 4.897255 0.000000 7.435339 8.415708 10.006568 3.968361 6.240260 5.416892 3.489193 7.763221 3.461295 5.911836 4.688710 2.192758 8.627606 4.645183 6.227574 4.954706 5.933043 2.153704 7.140191 4.128062 1.095988 2.704522 8.360474 6.355689 5.062352 6.979855 6.393137 8.181872 8.655932 4.797493 7.301571 6.867975 2.495258 7.175879 0.000000 5.007473 8.860576 10.975327 4.664213 7.159619 5.956244 3.467079 8.554077 4.909390 7.297724 3.961544 2.163567 9.693271 6.299908 6.215933 3.477360 5.400744 4.077913 8.700339 2.179406 2.705721 1.096710 9.760487 4.651074 2.699775 4.908304 4.077200 8.902799 9.706602 6.765466 7.288804 6.046597 4.787426 8.971172 2.461111 0.000000 14.062899 4.634950 2.597186 6.280354 4.031779 5.465370 7.707163 3.498824 5.929821 3.493868 8.377091 8.660995 2.232703 4.649776 6.401339 9.829211 7.753601 7.142631 2.161809 10.570499 8.373407 10.023239 1.094356 10.713331 12.002466 12.093964 12.652989 3.749738 2.768006 4.760182 6.190599 8.490092 7.195826 2.517116 9.293737 10.791095 0.000000 4.562243 6.474587 9.244354 5.190793 6.481058 5.141567 4.205454 7.027147 6.567828 7.604414 2.782079 4.981719 8.494933 7.621487 4.010112 2.194503 2.685132 7.064426 8.962024 3.471505 6.412793 4.675330 9.349216 1.092909 3.931945 2.142009 3.405046 7.133934 8.569709 8.641363 4.437773 1.997333 8.159285 9.782006 7.117881 5.620814 10.411381 0.000000 10.475231 0.992732 3.407800 4.355074 2.680852 3.068334 5.242086 2.032656 5.132422 3.842452 5.169454 6.580919 2.718339 4.909584 2.973625 6.455306 4.134825 6.491129 4.421823 7.564925 7.087786 7.590173 4.043265 6.925175 8.847473 8.277407 9.120275 2.870707 2.435318 5.842263 2.465033 4.536819 7.199736 5.500683 8.154822 8.591443 4.916320 6.395305 0.000000 2.645113 9.980792 12.428588 6.372287 8.760848 7.391796 4.956129 9.972338 7.002323 9.203159 4.704414 4.131272 11.268835 8.411546 7.179633 3.494633 6.003835 6.422270 10.662518 2.203485 5.091606 2.731394 11.579824 3.933136 1.093972 3.452137 2.157070 10.246032 11.269764 9.025199 8.132111 6.236460 7.225936 11.077525 4.945655 2.484942 12.652563 5.025586 9.721085 0.000000 13.065412 2.408225 0.993777 6.425951 4.026304 5.070575 7.565053 2.529826 6.867421 4.720324 7.615031 8.890681 1.991748 6.124534 5.175306 8.970889 6.493049 8.307665 4.392220 10.095967 9.180742 10.030221 3.268145 9.417589 11.422090 10.795608 11.696607 2.633698 2.399257 6.804023 4.413929 6.818924 8.801302 5.358396 10.252711 11.013456 3.565626 8.794392 2.975913 12.295563 0.000000 2.635356 8.950423 11.733101 7.209481 8.839472 7.445278 5.961659 9.491167 8.452739 9.853785 4.714681 6.230635 10.950892 9.665478 6.443449 3.473697 5.074322 8.616703 11.264993 3.947291 7.655544 5.373603 11.751495 2.182279 3.440571 1.093390 2.179765 9.597625 10.986300 10.606655 6.928252 4.487767 9.670073 12.012979 8.073237 5.978157 12.826463 2.491572 8.815119 4.332292 11.278945 0.000000 0.4800043 0.0962783 0.0806011 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= 283 284 284 286 286 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 18528 NPrTT= 96753 LenC2= 15281 LenP2D= 48557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.06D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 283 284 284 285 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1172.04562915163 -1172.16228933890 -0.116660187265 -1172.32994345702 -0.167654118121 -1172.34727141418 -0.017327957160 -1172.36336129733 -0.016089883153 -1172.36924563701 -0.005884339681 -1172.36939774055 -0.000152103540 -1172.36942456986 -0.000026829303 -1172.36942562116 -0.000001051305 -1172.36941945381 0.000006167355 -1172.36941380831 0.000005645501 -1172.36961310591 -0.000199297601 -1172.36967670849 -0.000063602587 -1172.36967663530 0.000000073197 -1172.36967673020 -0.000000094907 -1172.36967673597 -0.000000005765 -1172.36967673626 -0.000000000292 -1172.36967673652 -0.000000000260 -1172.36967673643 0.000000000090 -1172.36967674 19 1.167846054954e+03 -7.217520716067e+03 2.635764915180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 402653184 MDV= 402467891 LenX= 402467891 LenY= 402377450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18324815e-01 4.06424136e-01 5.54112869e-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 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.059506890 -0.004003988 0.002328435 0.006296382 -0.030260076 0.009162537 -0.016543498 -0.013022236 -0.009541468 0.013803171 0.005142322 0.000900678 0.002804243 -0.006542725 -0.000248960 0.000148495 -0.009776068 -0.000491854 -0.012351813 0.010747237 0.000274602 -0.009048533 0.008372286 -0.004367707 0.014681517 0.012499967 0.002129042 -0.010345529 0.012215840 0.001569950 0.001941955 -0.016131328 -0.000521558 -0.019976309 0.012208310 -0.000193735 0.002483669 0.006200164 -0.008221890 -0.007744012 -0.001027407 -0.001980975 -0.021560464 -0.007163893 -0.003845328 -0.005985507 -0.013088212 -0.001304480 0.022936042 0.002012627 0.000511715 -0.026608070 -0.003494425 -0.001677619 0.011468932 0.014353574 -0.002617884 0.008475319 0.014770261 0.001487082 0.027244986 -0.006315245 0.000996599 0.017675159 -0.005704440 0.000330305 -0.012459151 -0.012071473 0.002577916 -0.018143356 -0.000982227 -0.000890690 -0.010681903 0.007075942 0.000042709 0.010298225 0.000234875 0.000459798 -0.037641402 -0.005331089 -0.002046731 -0.005552548 0.006407373 0.005448546 0.006869374 0.003798757 -0.000043972 -0.001719918 0.003956745 -0.000057511 0.003249756 0.002883439 0.000694862 -0.003829455 -0.001606452 -0.000722058 -0.001012937 0.003873087 0.000137606 -0.002699193 0.002893035 -0.000323954 0.001411170 0.003645223 0.000307662 0.001424940 0.004236501 0.000385707 -0.003262511 0.002357095 0.000837132 0.003518593 -0.000807867 0.000201865 0.001064697 0.003396826 0.005891275 0.004142078 0.001292895 0.000283934 0.002548433 -0.005536828 0.002137713 0.003172082 -0.001708404 0.000000702 0.059506890 0.010585252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1172.38651803292 -1172.38670505160 -0.000187018680 -1172.38669827636 0.000006775245 -1172.38670502470 -0.000006748341 -1172.38670023189 0.000004792808 -1172.38669616988 0.000004062004 -1172.38706736558 -0.000371195696 -1172.38708957846 -0.000022212882 -1172.38708934711 0.000000231355 -1172.38708961040 -0.000000263292 -1172.38708961664 -0.000000006236 -1172.38708961702 -0.000000000380 -1172.38708961725 -0.000000000230 -1172.38708961731 -0.000000000066 -1172.38708961741 -0.000000000094 -1172.38708962 15 1.166644216238e+03 -7.163720324469e+03 2.609450167132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 402653184 MDV= 402467891 LenX= 402467891 LenY= 402377450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.276201 -18.783566 -18.761447 -9.995411 -9.971811 -9.965640 -9.935400 -9.933070 -9.932800 -9.932234 -9.931506 -9.931392 -9.930128 -9.929779 -9.929502 -9.929361 -9.926010 -9.925646 -9.921698 -9.919245 -9.918816 -9.917543 -9.917273 -9.917008 -9.916033 -9.915482 -9.910741 -1.104134 -0.955339 -0.927233 -0.827641 -0.807441 -0.784113 -0.766436 -0.753013 -0.723299 -0.716409 -0.695787 -0.688392 -0.682143 -0.661876 -0.646630 -0.597222 -0.595702 -0.580976 -0.574753 -0.560204 -0.554745 -0.530035 -0.497185 -0.494457 -0.485531 -0.481286 -0.474356 -0.456099 -0.454839 -0.446607 -0.437369 -0.431648 -0.422634 -0.408998 -0.403769 -0.401914 -0.396412 -0.391203 -0.386961 -0.378681 -0.375917 -0.374610 -0.366352 -0.363545 -0.354925 -0.351369 -0.347036 -0.339055 -0.330840 -0.319606 -0.315333 -0.314354 -0.307937 -0.302011 -0.290952 -0.284639 -0.282109 -0.269732 -0.250694 -0.245393 -0.239406 -0.230930 -0.219236 -0.204262 -0.185128 -0.107438 -0.081492 -0.064352 -0.051191 -0.035546 -0.020723 0.008138 0.027220 0.043467 0.045360 0.064641 0.067099 0.076557 0.087943 0.093464 0.102746 0.104377 0.105134 0.113270 0.116261 0.122129 0.129496 0.139198 0.140563 0.147873 0.152858 0.159004 0.160897 0.170438 0.174952 0.178734 0.188379 0.190187 0.197869 0.203771 0.210180 0.213733 0.221978 0.226106 0.230474 0.239771 0.244294 0.250548 0.257130 0.258368 0.264792 0.269661 0.274296 0.277529 0.278966 0.283863 0.286666 0.291500 0.302402 0.306988 0.307627 0.314933 0.320233 0.325012 0.328664 0.331654 0.333141 0.340789 0.341620 0.343113 0.346379 0.348956 0.350531 0.352167 0.358488 0.363848 0.367298 0.374050 0.378017 0.380773 0.384284 0.388778 0.390830 0.393266 0.399049 0.404507 0.412586 0.413047 0.415267 0.419851 0.425519 0.432870 0.439551 0.451122 0.459745 0.465255 0.469656 0.482363 0.488077 0.501304 0.504339 0.513705 0.515975 0.523689 0.529932 0.534103 0.535944 0.541837 0.555610 0.559208 0.577886 0.593726 0.594551 0.600979 0.608726 0.618867 0.625874 0.631351 0.638092 0.652745 0.659632 0.669107 0.672127 0.679406 0.693461 0.706592 0.713112 0.742917 0.768265 0.776636 0.782031 0.799571 0.813828 0.816712 0.845214 0.855202 0.873926 0.881377 0.892191 0.903243 0.906988 0.928812 0.935235 0.942061 0.946094 0.950660 0.958541 0.964633 0.971819 0.979689 0.986021 0.990545 1.007900 1.014003 1.022261 1.034685 1.071530 1.086071 1.092530 1.102627 1.110754 1.128105 1.138612 1.145259 1.154169 1.187128 1.190172 1.209148 1.214963 1.227175 1.256323 1.266883 1.273662 1.295259 1.317248 1.354442 1.362789 1.369933 1.396923 1.399747 1.429061 1.440346 1.519859 1.648970 1.759885 1.936379 22.232969 22.403466 22.460570 22.506930 22.509139 22.534843 22.550764 22.567221 22.605810 22.622567 22.626549 22.651295 22.653795 22.688517 22.711458 22.728039 22.749266 22.756253 22.761221 22.775105 22.781017 22.796889 22.804162 22.835596 41.460484 41.538681 52.989988 37.167927 29.118289 29.118199 15.956967 15.958244 15.958488 15.953071 15.953125 15.953236 15.952992 15.953153 15.952729 15.952565 15.951717 15.951862 15.952656 15.953533 15.954586 15.952679 15.952932 15.954137 15.952382 15.952363 15.953493 15.953213 15.955032 15.952962 3.671631 2.423131 2.618673 1.475218 1.515096 1.545714 1.525287 1.580593 1.593682 1.653340 1.664349 1.657758 1.724080 1.766325 1.700470 1.587622 1.620499 1.452751 1.608453 1.534930 1.496112 1.696532 1.400274 1.533360 1.615767 1.345230 1.587399 1.483551 1.390832 1.809197 1.455244 1.418392 1.326673 1.453761 1.378109 1.580570 1.842008 1.474588 1.301049 1.369286 1.376841 1.483091 1.479190 1.429835 1.472612 1.547056 1.274862 1.925510 1.648146 1.103241 2.135784 1.442167 1.680180 1.969474 1.822683 1.573509 1.648994 1.248266 1.619499 1.764484 1.249052 1.685002 1.894887 1.378015 1.299658 1.419471 1.464498 1.443165 1.452613 1.567229 1.498562 1.629183 1.656802 2.424888 1.610510 1.795245 1.681559 1.694470 1.334306 1.201547 1.492189 1.580490 1.196501 1.289601 1.599285 1.229528 1.488625 1.565552 1.478988 1.540058 1.609197 1.584066 1.563941 1.515784 1.314632 1.635600 1.681027 1.621435 1.370955 1.583081 1.186830 1.533776 1.546170 1.262348 1.391861 1.713716 1.308827 1.456508 1.609214 1.519970 1.603418 1.631084 1.427097 1.322157 1.389574 1.567867 1.592626 1.821179 1.973810 1.846033 1.562426 1.552931 1.679683 1.424356 1.542257 1.719582 1.725750 1.584174 1.976280 1.471141 1.940574 1.654997 1.698333 2.053996 1.731134 1.452723 1.920013 1.983744 1.734856 1.843566 1.895749 1.789380 1.960181 1.732769 1.718434 2.138744 2.419336 2.141036 2.451662 1.866708 1.732515 1.657248 1.951092 2.308759 1.799497 1.830421 1.931329 2.067378 1.965215 2.035136 1.843215 1.855325 2.537702 1.938426 1.948166 2.195454 2.121117 2.387693 2.140872 2.366774 2.459081 2.844008 1.667358 2.507221 2.272285 2.827395 2.579560 3.007013 2.691314 2.175622 2.388407 2.482629 3.010758 2.961105 2.222544 2.373795 2.609049 2.461873 2.242923 2.226651 2.185443 2.471788 2.199553 2.486830 2.912703 2.507442 2.560892 2.821328 3.375065 2.438112 2.760068 2.585155 2.946561 2.779694 2.754685 2.789836 2.825098 2.908373 2.883364 2.823939 2.839671 2.747731 2.902677 2.922769 2.901070 2.923266 2.953511 2.847070 2.841666 2.874387 2.785042 2.998939 2.915062 2.892106 2.864725 3.101588 2.864496 3.043872 3.073927 2.860657 3.088223 3.056654 3.152646 2.978977 3.220940 2.977520 2.964543 2.950151 2.933221 3.000611 3.020269 2.921675 2.953749 4.308594 5.076331 6.405296 57.412605 57.405529 57.408499 57.406096 57.406923 57.404052 57.400658 57.402558 57.404819 57.407844 57.411042 57.411952 57.407531 57.410147 57.406145 57.394631 57.396106 57.402429 57.398582 57.398227 57.396387 57.387438 57.392937 57.384543 105.853240 105.845263 135.434568 1.166644216238D+03 PT6022.800S 2017-10-12T16:41:48.000+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 F O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.170181 -0.434329 -0.439267 -0.024143 0.023289 0.255240 -0.003852 -0.254592 0.518355 0.395717 0.358185 0.535612 -0.159234 -0.807323 -0.439222 0.132343 -0.482476 -0.492631 -0.389866 0.499351 -0.499373 -0.826303 -0.242400 -0.279611 -0.654888 -0.449580 0.346936 0.271993 0.212186 0.252919 0.311825 0.220479 0.246669 0.243404 0.247464 0.253595 0.258678 0.225972 0.348260 0.274163 0.357302 0.259333 0.00000 -9.96564 -9.93540 -9.93307 -9.93280 -9.93223 -9.93151 -9.93139 -9.93013 -9.92978 -9.92950 -9.92936 -9.92601 -9.92565 -9.92170 -9.91925 -9.91882 -9.91754 -9.91727 -9.91701 -9.91603 -9.91548 -9.91074 -1.10413 -0.95534 -0.92723 -0.82764 -0.80744 -0.78411 -0.76644 -0.75301 -0.72330 -0.71641 -0.69579 -0.68839 -0.68214 -0.66188 -0.64663 -0.59722 -0.59570 -0.58098 -0.57475 -0.56020 -0.55474 -0.53004 -0.49718 -0.49446 -0.48553 -0.48129 -0.47436 -0.45610 -0.45484 -0.44661 -0.43737 -0.43165 -0.42263 -0.40900 -0.40377 -0.40191 -0.39641 -0.39120 -0.38696 -0.37868 -0.37592 -0.37461 -0.36635 -0.36354 -0.35493 -0.35137 -0.34704 -0.33906 -0.33084 -0.31961 -0.31533 -0.31435 -0.30794 -0.30201 -0.29095 -0.28464 -0.28211 -0.26973 -0.25069 -0.24539 -0.23941 -0.23093 -0.21924 -0.20426 -0.18513 -0.10744 -0.08149 -0.06435 -0.05119 -0.03555 -0.02072 0.00814 0.02722 0.04347 0.04536 0.06464 0.06710 0.07656 0.08794 0.09346 0.10275 0.10438 0.10513 0.11327 0.11626 0.12213 0.12950 0.13920 0.14056 0.14787 0.15286 0.15900 0.16090 0.17044 0.17495 0.17873 0.18838 0.19019 0.19787 0.20377 0.21018 0.21373 0.22198 0.22611 0.23047 0.23977 0.24429 0.25055 0.25713 0.25837 0.26479 0.26966 0.27430 0.27753 0.27897 0.28386 0.28667 0.29150 0.30240 0.30699 0.30763 0.31493 0.32023 0.32501 0.32866 0.33165 0.33314 0.34079 0.34162 0.34311 0.34638 0.34896 0.35053 0.35217 0.35849 0.36385 0.36730 0.37405 0.37802 0.38077 0.38428 0.38878 0.39083 0.39327 0.39905 0.40451 0.41259 0.41305 0.41527 0.41985 0.42552 0.43287 0.43955 0.45112 0.45974 0.46525 0.46966 0.48236 0.48808 0.50130 0.50434 0.51370 0.51597 0.52369 0.52993 0.53410 0.53594 0.54184 0.55561 0.55921 0.57789 0.59373 0.59455 0.60098 0.60873 0.61887 0.62587 0.63135 0.63809 0.65275 0.65963 0.66911 0.67213 0.67941 0.69346 0.70659 0.71311 0.74292 0.76826 0.77664 0.78203 0.79957 0.81383 0.81671 0.84521 0.85520 0.87393 0.88138 0.89219 0.90324 0.90699 0.92881 0.93524 0.94206 0.94609 0.95066 0.95854 0.96463 0.97182 0.97969 0.98602 0.99054 1.00790 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0.23779 0.51540 0.23422 0.51045 0.23193 0.51850 0.25039 0.48466 0.17187 0.51018 0.21694 0.48085 0.15971 0.50970 0.23279 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 F O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.205031 -0.443772 -0.442005 -0.014078 0.032272 0.278654 0.014367 -0.256687 0.508032 0.398980 0.343766 0.517254 -0.134962 -0.797638 -0.479435 0.162118 -0.475602 -0.498706 -0.387307 0.480933 -0.505477 -0.809009 -0.247425 -0.311249 -0.621139 -0.414118 0.335555 0.278229 0.202183 0.247885 0.311453 0.223456 0.245665 0.244094 0.246351 0.250371 0.257620 0.231114 0.343466 0.272879 0.359433 0.257511 0.00000 -2.81233892e-01 5.92922145e-01 5.23456633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7148 1.5071 1.3305 2.1336 -178.3270 -135.1482 -158.3082 -6.3384 -6.1977 -2.5740 -21.0659 22.1130 -1.0471 -6.3384 -6.1977 -2.5740 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AuxInfo=1/0/N:18,21,19,26,24,17,15,23,14,22,25,9,12,10,20,27,16,11,6,13,7,4,5,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3/rA:42FOOC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s2s5;s4;s5;s7;s7;s3s8;s9s10;s6;s11;s11s15;s9;s10;s16;s12s18;s12s20;s13s19;s16;s20;s24;s1s25s26;s8;s13;s14;s15;s17;s18;s19;s21;s22;s23;s24;s2;s25;s3;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000187231 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C24H15FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.2540031999998 0 1 AuxInfo=1/0/N:18,21,19,26,24,17,15,23,14,22,25,9,12,10,20,27,16,11,6,13,7,4,5,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3/rA:42FOOC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s2s5;s4;s5;s7;s7;s3s8;s9s10;s6;s11;s11s15;s9;s10;s16;s12s18;s12s20;s13s19;s16;s20;s24;s1s25s26;s8;s13;s14;s15;s17;s18;s19;s21;s22;s23;s24;s2;s25;s3;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19209.inp" -scrdir="/scratch/" chk=000187231-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187231 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000683 0.000129 0.010702 0.002530 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.032567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2215.2388182991 300 708 300 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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 0 339.2540031999998 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7.799446 2.498605 4.349211 2.914251 1.433950 5.359913 3.810477 5.189932 0.000000 6.163559 6.810219 8.821296 2.503461 4.998942 3.836777 1.455928 6.412564 2.873806 5.170827 2.500296 0.000000 12.400781 2.421771 1.462996 5.046745 2.577594 3.907647 6.358792 1.546585 5.187259 2.877674 6.748391 7.536152 0.000000 10.250038 4.979166 5.654240 2.460005 2.464478 2.843848 3.775354 3.840668 1.410575 1.416648 4.957456 4.284078 4.274677 0.000000 7.957289 2.898175 5.428557 2.470333 2.534444 1.447687 2.845819 3.066716 3.796569 3.820339 2.475426 4.301690 4.542796 4.287939 0.000000 4.238457 6.627384 9.206394 3.824337 5.802021 4.367251 2.499843 6.784170 4.993443 6.605449 1.453156 2.883475 8.184024 6.252099 3.809848 0.000000 6.595616 4.164730 6.797737 2.835381 3.797512 2.473494 2.457901 4.452084 4.277460 4.945286 1.440595 3.798270 5.918669 5.115950 1.385421 2.537073 0.000000 8.609424 6.694321 7.976175 2.499445 4.325537 3.822333 2.871266 5.856121 1.450188 3.800975 4.304790 2.461995 6.585990 2.494528 4.968920 5.171518 5.146281 0.000000 12.248663 4.268388 3.656913 4.335262 2.526277 3.830247 5.775848 2.882603 3.805630 1.476007 6.636718 6.600737 2.471794 2.495380 5.051276 8.063213 6.280450 4.988472 0.000000 3.721924 7.788827 10.238923 4.317071 6.618166 5.223694 2.875628 7.784028 5.170391 7.177929 2.504409 2.471384 9.107775 6.547827 4.979579 1.451886 3.843495 4.933155 8.649681 0.000000 7.381350 7.326260 8.959743 2.872544 5.169197 4.320989 2.505530 6.685355 2.461853 4.932950 3.816644 1.449959 7.595183 3.750396 5.162225 4.333284 4.962639 1.377414 6.231069 3.801262 0.000000 4.896773 7.837222 10.039150 3.782644 6.256831 4.985389 2.472875 7.596711 4.276957 6.542766 2.864845 1.403171 8.797005 5.687132 5.146919 2.488450 4.304162 3.741545 7.985440 1.426329 2.484936 0.000000 12.971647 3.789610 2.424821 5.209254 2.941398 4.375009 6.629322 2.545894 4.945650 2.480607 7.286392 7.617939 1.505045 3.741829 5.342085 8.738266 6.682743 6.223545 1.360001 9.487305 7.404047 8.967839 0.000000 3.694228 7.061204 9.783196 5.033434 6.701066 5.290005 3.830559 7.456662 6.306432 7.677747 2.535584 4.315915 8.907576 7.491622 4.390707 1.433751 3.005631 6.586366 9.098210 2.473750 5.765793 3.780496 9.630824 0.000000 2.411948 9.082820 11.608790 5.752599 8.036519 6.630010 4.311219 9.161824 6.568935 8.613293 3.818087 3.778372 10.506145 7.958641 6.272511 2.498341 5.034290 6.207682 10.084754 1.435605 4.969410 2.484928 10.917873 2.839326 0.000000 2.422858 8.437023 11.176194 6.278803 8.072818 6.651804 4.973444 8.853300 7.466511 9.001326 3.814886 5.155412 10.300007 8.720133 5.787526 2.473955 4.402478 7.561725 10.438276 2.854377 6.572434 4.280693 11.008795 1.396968 2.465537 0.000000 1.410404 9.327406 11.989861 6.544647 8.628485 7.194371 5.129177 9.590530 7.542326 9.381007 4.281030 4.901204 10.997441 8.888917 6.568069 2.828286 5.218259 7.362730 10.848485 2.429907 6.201352 3.737419 11.561794 2.419406 1.385181 1.420133 0.000000 11.175173 2.042309 2.572674 4.365507 2.180821 3.060948 5.488087 1.108038 4.884649 3.079054 5.629180 6.790179 2.165402 4.341962 3.315863 7.017645 4.648340 6.312377 3.310370 8.060620 7.107803 7.933437 2.937708 7.615144 9.412825 9.002632 9.787206 0.000000 12.404663 2.553792 2.118687 5.181624 2.916441 4.117692 6.446877 2.155093 5.318549 3.205547 6.838902 7.588245 1.120793 4.474477 4.742793 8.241797 6.056147 6.665212 2.937561 9.139780 7.644328 8.826489 2.137379 8.964099 10.520313 10.335441 11.014608 3.052470 0.000000 11.023323 5.917521 6.214981 3.453571 3.452305 3.940565 4.657584 4.697974 2.168296 2.171470 5.929082 4.915555 4.868422 1.097033 5.383883 7.156186 6.184630 2.714834 2.689100 7.301984 4.086457 6.298190 4.032964 8.448605 8.676227 9.629739 9.694457 5.167881 5.053767 0.000000 8.691547 2.169553 4.812875 3.459718 2.764500 2.191303 3.937707 2.699630 4.680015 4.178395 3.459223 5.393528 4.175613 4.933365 1.092002 4.683951 2.148176 5.945050 5.185973 5.949018 6.227867 6.211683 5.198563 5.027397 7.179105 6.408127 7.335258 2.823803 4.428052 6.013763 0.000000 6.373769 4.517759 7.253155 3.928696 4.663670 3.449684 3.453908 5.061115 5.370351 5.907016 2.197856 4.690050 6.541242 6.177108 2.130942 2.776299 1.093781 6.216338 7.176288 4.215917 5.946537 4.963792 7.447145 2.680131 5.187887 4.019143 5.076821 5.159443 6.678638 7.253932 2.442196 0.000000 9.532002 7.401341 8.364110 3.481005 4.942757 4.689058 3.966996 6.436547 2.193416 4.127970 5.400557 3.461233 6.965235 2.714769 5.935945 6.243580 6.210013 1.095987 5.072137 5.911902 2.153588 4.635547 6.384037 7.665284 7.120366 8.605173 8.331238 6.899264 7.039622 2.472989 6.861257 7.287923 0.000000 12.827098 5.363835 4.541816 4.913982 3.484137 4.663146 6.325432 3.963451 4.095560 2.206443 7.328572 6.960212 3.481430 2.691842 5.966530 8.715400 7.123376 5.045738 1.096274 9.162283 6.375281 8.360724 2.138270 9.834569 10.586084 11.139246 11.444134 4.295894 3.899654 2.429537 6.188881 8.067050 4.897254 0.000000 7.435339 8.415707 10.006568 3.968360 6.240259 5.416892 3.489193 7.763221 3.461294 5.911836 4.688710 2.192758 8.627605 4.645183 6.227574 4.954706 5.933043 2.153703 7.140191 4.128062 1.095987 2.704522 8.360474 6.355689 5.062352 6.979855 6.393137 8.181871 8.655931 4.797492 7.301571 6.867975 2.495259 7.175879 0.000000 5.007473 8.860576 10.975327 4.664212 7.159619 5.956244 3.467079 8.554077 4.909390 7.297724 3.961545 2.163568 9.693271 6.299908 6.215934 3.477361 5.400744 4.077913 8.700339 2.179406 2.705721 1.096711 9.760487 4.651074 2.699775 4.908304 4.077200 8.902799 9.706602 6.765465 7.288805 6.046598 4.787426 8.971172 2.461111 0.000000 14.062899 4.634949 2.597186 6.280354 4.031778 5.465369 7.707162 3.498823 5.929820 3.493868 8.377091 8.660995 2.232702 4.649776 6.401338 9.829210 7.753600 7.142631 2.161809 10.570498 8.373407 10.023239 1.094356 10.713331 12.002466 12.093964 12.652988 3.749737 2.768005 4.760182 6.190598 8.490092 7.195825 2.517116 9.293736 10.791094 0.000000 4.562244 6.474586 9.244354 5.190793 6.481058 5.141566 4.205453 7.027146 6.567828 7.604414 2.782078 4.981719 8.494933 7.621487 4.010112 2.194502 2.685132 7.064426 8.962024 3.471504 6.412793 4.675329 9.349216 1.092910 3.931945 2.142009 3.405046 7.133934 8.569709 8.641363 4.437772 1.997333 8.159285 9.782006 7.117880 5.620815 10.411380 0.000000 10.475232 0.992732 3.407801 4.355075 2.680852 3.068334 5.242086 2.032656 5.132423 3.842452 5.169454 6.580919 2.718339 4.909584 2.973626 6.455306 4.134825 6.491130 4.421824 7.564925 7.087787 7.590174 4.043265 6.925175 8.847473 8.277407 9.120275 2.870708 2.435318 5.842264 2.465034 4.536819 7.199736 5.500684 8.154822 8.591443 4.916320 6.395305 0.000000 2.645113 9.980791 12.428588 6.372286 8.760847 7.391796 4.956129 9.972338 7.002323 9.203159 4.704413 4.131272 11.268834 8.411547 7.179633 3.494633 6.003835 6.422270 10.662518 2.203484 5.091606 2.731393 11.579824 3.933135 1.093972 3.452136 2.157069 10.246031 11.269763 9.025199 8.132110 6.236461 7.225937 11.077525 4.945655 2.484942 12.652563 5.025586 9.721085 0.000000 13.065412 2.408225 0.993777 6.425951 4.026303 5.070575 7.565052 2.529826 6.867420 4.720324 7.615031 8.890680 1.991747 6.124533 5.175306 8.970889 6.493048 8.307665 4.392220 10.095967 9.180742 10.030221 3.268144 9.417589 11.422089 10.795608 11.696607 2.633698 2.399257 6.804023 4.413928 6.818923 8.801301 5.358396 10.252711 11.013455 3.565625 8.794391 2.975913 12.295563 0.000000 2.635357 8.950423 11.733101 7.209480 8.839472 7.445277 5.961658 9.491167 8.452740 9.853784 4.714680 6.230635 10.950891 9.665478 6.443449 3.473696 5.074322 8.616703 11.264993 3.947291 7.655545 5.373603 11.751495 2.182279 3.440571 1.093390 2.179765 9.597625 10.986300 10.606655 6.928251 4.487767 9.670073 12.012979 8.073237 5.978158 12.826462 2.491572 8.815119 4.332292 11.278944 0.000000 C24H15FO2 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 0 339.2540031999998 AuxInfo=1/0/N:18,21,19,26,24,17,15,23,14,22,25,9,12,10,20,27,16,11,6,13,7,4,5,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3/rA:42FOOC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s2s5;s4;s5;s7;s7;s3s8;s9s10;s6;s11;s11s15;s9;s10;s16;s12s18;s12s20;s13s19;s16;s20;s24;s1s25s26;s8;s13;s14;s15;s17;s18;s19;s21;s22;s23;s24;s2;s25;s3;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4800043 0.0962783 0.0806011 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= 18528 NPrTT= 96753 LenC2= 15281 LenP2D= 48557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.06D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 283 284 284 285 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1172.08809217598 -1172.19486656878 -0.106774392798 -1172.33547245610 -0.140605887326 -1172.34825088541 -0.012778429305 -1172.37897814952 -0.030727264107 -1172.38619248634 -0.007214336822 -1172.38654489458 -0.000352408246 -1172.38660887541 -0.000063980827 -1172.38661792057 -0.000009045160 -1172.38661175547 0.000006165101 -1172.38660607810 0.000005677374 -1172.38660892336 -0.000002845266 -1172.38662416163 -0.000015238272 -1172.38663413392 -0.000009972285 -1172.38663723316 -0.000003099241 -1172.38705520033 -0.000417967175 -1172.38709717946 -0.000041979130 -1172.38709715208 0.000000027386 -1172.38709718706 -0.000000034980 -1172.38709719143 -0.000000004376 -1172.38709719215 -0.000000000718 -1172.38709719224 -0.000000000088 -1172.38709719240 -0.000000000165 -1172.38709719244 -0.000000000033 -1172.38709719 24 1.166644250804e+03 -7.163720401112e+03 2.609450234816e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292726 IEndB= 292726 NGot= 402653184 MDV= 402467399 LenX= 402467399 LenY= 402376958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 2.78D+03 3.47D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 6.60D+02 6.04D+00. 126 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 3.70D+00 1.17D-01. 126 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 2.45D-03 3.06D-03. 107 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 6.02D-07 5.14D-05. 24 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 7.54D-11 7.04D-07. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.60D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 637 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 566.165 -23.482 295.997 5.222 3.769 110.718 1289.722 -48.793 695.442 20.637 15.792 182.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8784.400S 2017-10-12T17:18:35.000+02:00 -24.27620 -18.78357 -18.76145 -9.99541 -9.97181 -9.96564 -9.93540 -9.93307 -9.93280 -9.93223 -9.93150 -9.93139 -9.93013 -9.92978 -9.92950 -9.92936 -9.92601 -9.92565 -9.92170 -9.91924 -9.91881 -9.91754 -9.91727 -9.91701 -9.91603 -9.91548 -9.91074 -1.10413 -0.95534 -0.92723 -0.82764 -0.80744 -0.78411 -0.76643 -0.75301 -0.72330 -0.71641 -0.69579 -0.68839 -0.68214 -0.66188 -0.64663 -0.59722 -0.59570 -0.58098 -0.57475 -0.56020 -0.55474 -0.53003 -0.49719 -0.49446 -0.48553 -0.48129 -0.47436 -0.45610 -0.45484 -0.44661 -0.43737 -0.43165 -0.42263 -0.40900 -0.40377 -0.40191 -0.39641 -0.39120 -0.38696 -0.37868 -0.37592 -0.37461 -0.36635 -0.36354 -0.35492 -0.35137 -0.34703 -0.33906 -0.33084 -0.31960 -0.31533 -0.31435 -0.30794 -0.30201 -0.29095 -0.28464 -0.28211 -0.26973 -0.25069 -0.24539 -0.23941 -0.23093 -0.21924 -0.20426 -0.18513 -0.10744 -0.08149 -0.06435 -0.05119 -0.03555 -0.02072 0.00814 0.02722 0.04346 0.04536 0.06464 0.06710 0.07656 0.08794 0.09346 0.10275 0.10438 0.10514 0.11327 0.11626 0.12213 0.12950 0.13920 0.14056 0.14788 0.15286 0.15901 0.16090 0.17044 0.17495 0.17874 0.18838 0.19019 0.19787 0.20377 0.21018 0.21374 0.22198 0.22612 0.23047 0.23978 0.24429 0.25055 0.25714 0.25838 0.26479 0.26966 0.27430 0.27753 0.27897 0.28387 0.28666 0.29151 0.30240 0.30699 0.30763 0.31493 0.32024 0.32501 0.32867 0.33165 0.33314 0.34079 0.34163 0.34311 0.34638 0.34896 0.35053 0.35217 0.35849 0.36385 0.36729 0.37405 0.37802 0.38078 0.38429 0.38878 0.39083 0.39327 0.39905 0.40451 0.41259 0.41305 0.41527 0.41985 0.42551 0.43287 0.43956 0.45112 0.45974 0.46526 0.46966 0.48236 0.48808 0.50131 0.50434 0.51371 0.51597 0.52369 0.52993 0.53410 0.53595 0.54184 0.55561 0.55921 0.57789 0.59373 0.59455 0.60099 0.60873 0.61887 0.62588 0.63135 0.63810 0.65276 0.65964 0.66911 0.67213 0.67941 0.69346 0.70659 0.71312 0.74292 0.76826 0.77664 0.78203 0.79957 0.81384 0.81672 0.84521 0.85521 0.87393 0.88137 0.89219 0.90324 0.90699 0.92881 0.93523 0.94206 0.94608 0.95066 0.95855 0.96463 0.97182 0.97968 0.98601 0.99053 1.00790 1.01400 1.02226 1.03468 1.07152 1.08607 1.09250 1.10260 1.11074 1.12809 1.13859 1.14524 1.15417 1.18713 1.19017 1.20914 1.21496 1.22717 1.25631 1.26689 1.27366 1.29526 1.31726 1.35444 1.36279 1.36993 1.39693 1.39975 1.42907 1.44035 1.51986 1.64896 1.75989 1.93637 22.23297 22.40347 22.46057 22.50693 22.50914 22.53484 22.55076 22.56722 22.60581 22.62257 22.62655 22.65130 22.65380 22.68852 22.71146 22.72804 22.74927 22.75626 22.76122 22.77511 22.78102 22.79689 22.80417 22.83560 41.46048 41.53868 52.98999 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 F O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.205026 -0.443754 -0.442000 -0.014147 0.032464 0.278690 0.014418 -0.256880 0.507969 0.398939 0.343848 0.517239 -0.134939 -0.797594 -0.479422 0.162201 -0.475604 -0.498647 -0.387308 0.480957 -0.505530 -0.809072 -0.247468 -0.311379 -0.621141 -0.414110 0.335521 0.278272 0.202191 0.247880 0.311447 0.223440 0.245663 0.244085 0.246355 0.250385 0.257634 0.231127 0.343466 0.272890 0.359435 0.257507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F O O C C C C C C C C C C C C C C C C C C C C C C C C -0.205026 -0.100289 -0.082565 -0.014147 0.032464 0.278690 0.014418 0.021392 0.507969 0.398939 0.343848 0.517239 0.067252 -0.549714 -0.167975 0.162201 -0.252164 -0.252984 -0.143223 0.480957 -0.259175 -0.558688 0.010165 -0.080253 -0.348251 -0.156604 0.335521 0.00000 -2.48842475e-01 6.08648892e-01 5.21794733e-01 5.66164645e+02 -2.34822019e+01 2.95996699e+02 5.22151162e+00 3.76931478e+00 1.10717700e+02 -8.2264 -0.0006 -0.0005 0.0002 3.6740 7.3209 31.3252 53.1965 65.6108 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2908 53.1814 65.6040 90.7550 104.3300 119.4866 165.0259 198.4603 208.6086 223.5550 244.9156 260.4886 284.9298 292.3065 315.6994 331.9229 354.4441 366.5841 371.1375 383.5460 413.0375 434.6580 454.7551 462.5771 481.5711 487.3214 498.4995 511.5966 515.1211 539.9176 543.3172 550.6651 559.2757 578.7016 597.1977 604.3913 637.1874 655.6473 687.2366 694.1598 726.3693 751.2451 763.0079 768.4620 790.6810 797.2366 812.6942 821.1258 841.6537 853.5263 859.2266 867.8355 876.8233 921.5971 939.7895 941.8424 948.0799 950.2232 959.1757 976.3553 990.4621 1009.1144 1013.6314 1030.5792 1044.8889 1060.6252 1107.9937 1122.2263 1137.6628 1157.7647 1167.1744 1169.8110 1183.0240 1199.4483 1214.9122 1223.6009 1235.1496 1240.1010 1255.6770 1279.4253 1289.3022 1312.3593 1318.5790 1330.6952 1351.3341 1357.5349 1365.1071 1388.1853 1393.0432 1409.4220 1413.7108 1423.4027 1431.0482 1447.3012 1469.4825 1473.5216 1486.3819 1527.5999 1560.3378 1579.2088 1599.5586 1614.0599 1625.8406 1635.6568 1656.2819 2852.3338 3005.0500 3120.5900 3123.2941 3126.5852 3127.1728 3145.6925 3147.8898 3160.4183 3164.1402 3168.8882 3179.2117 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