Gaussian 09 GINC-KIMIK2029 CBGUSER 000290089 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.1788999999998 0 1 AuxInfo=1/0/N:22,21,19,17,12,13,8,9,18,10,14,16,20,11,15,6,7,4,3,1,5,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42OOO1O1OCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s7;s7;s8;s9;s11s12;s2s3s6;s4s10s13;s11;s14;s17;s5s18s19;s2;s5;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s1;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-850.inp" -scrdir="/scratch/" chk=000290089.chk nprocshared=4 mem=7GB #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 000290089 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 16 16 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 2 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 17 17 18 18 19 19 21 21 21 22 22 22 7 33 15 21 15 16 20 22 7 8 9 15 10 11 12 23 24 13 25 26 16 27 28 14 17 14 29 30 16 31 32 18 19 34 20 35 20 36 37 38 39 40 41 42 1.4323 0.991 1.3826 1.4534 1.2064 1.2102 1.3742 1.4489 1.5679 1.5428 1.543 1.5327 1.5393 1.5159 1.5325 1.107 1.1095 1.5244 1.1159 1.1074 1.5105 1.1098 1.1177 1.4104 1.4012 1.5026 1.1102 1.1186 1.5151 1.1126 1.1098 1.3974 1.3944 1.095 1.4071 1.0876 1.4026 1.0835 1.0962 1.0949 1.0941 1.0936 1.0937 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 7 15 20 7 7 7 8 8 9 1 1 1 6 6 10 6 6 6 12 12 23 6 6 6 13 13 25 7 7 7 16 16 27 7 7 14 8 8 8 14 14 29 9 9 9 16 16 31 11 11 12 2 2 3 4 4 10 11 11 19 14 14 20 17 17 20 5 5 18 2 2 2 37 37 38 5 5 5 40 40 41 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 33 21 22 8 9 15 9 15 15 6 10 11 10 11 11 12 23 24 23 24 24 13 25 26 25 26 26 16 27 28 27 28 28 14 17 17 14 29 30 29 30 30 16 31 32 31 32 32 12 18 18 3 6 6 10 13 13 19 34 34 20 35 35 20 36 36 18 19 19 37 38 39 38 39 39 40 41 42 41 42 42 112.2424 117.3029 118.0369 108.1413 109.2555 112.8074 112.7863 107.3771 106.5386 110.4003 102.4414 110.4727 112.1552 110.967 110.1121 111.8924 109.5934 109.7763 110.1131 109.3183 105.974 112.6278 108.0638 110.4764 109.2019 109.7683 106.4935 115.8523 110.3356 107.7358 109.1641 108.2986 104.8559 121.4269 118.6697 119.8543 114.849 109.3732 108.9039 110.1039 108.0679 105.0739 113.0719 109.8208 111.198 108.9918 108.548 104.8643 122.0371 119.6904 118.2445 120.6254 110.4051 128.9144 121.021 120.8855 117.984 121.3947 118.9319 119.6733 119.2064 121.6854 119.1078 117.9755 120.2041 121.8199 112.6521 125.4712 121.8767 110.4214 102.953 108.25 111.8608 110.7859 112.2474 110.3216 110.3137 101.7259 112.0108 111.012 111.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 21 21 15 15 15 22 22 20 20 20 8 8 8 9 9 9 15 15 15 7 7 7 9 9 9 15 15 15 7 7 7 8 8 8 15 15 15 7 7 8 8 9 9 1 1 1 6 6 6 11 11 11 1 1 6 6 10 10 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 7 7 17 17 7 7 14 14 8 8 29 29 30 30 9 9 31 31 32 32 11 11 12 12 11 11 34 34 14 14 35 35 17 17 36 36 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 15 15 21 21 21 20 20 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 10 11 3 6 37 38 39 18 19 40 41 42 1 10 11 1 10 11 1 10 11 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 2 3 2 3 2 3 16 27 28 16 27 28 16 27 28 14 17 14 17 14 17 14 29 30 14 29 30 14 29 30 16 31 32 16 31 32 16 31 32 4 13 4 13 4 13 12 18 12 18 19 34 19 34 11 18 11 18 11 18 4 10 4 10 4 10 20 35 20 35 20 36 20 36 5 19 5 19 5 18 5 18 62.4096 -177.9814 -60.7081 3.6233 -178.8471 -40.9529 -160.5129 80.4804 179.8089 -0.2703 62.246 -62.0352 -179.8895 -177.5653 68.8806 -54.7358 59.3307 -54.2233 -177.8398 -58.9636 -172.5176 63.8659 61.5967 -60.8433 -176.8457 -177.4696 60.0905 -55.9119 -60.4056 177.1545 61.152 59.3474 -61.3663 -177.5058 -60.9491 178.3372 62.1978 -178.5082 60.7781 -55.3613 46.6178 -136.1145 165.6643 -17.068 -73.2541 104.0135 -75.5491 159.7974 45.8681 42.8265 -81.8269 164.2438 166.9204 42.267 -71.6623 150.525 -32.0259 27.7373 -154.8136 -97.0414 80.4077 -39.0958 -163.4542 82.2273 83.0472 -41.3112 -155.6297 -160.9168 74.7247 -39.5937 -51.2614 -173.2351 71.1536 68.7979 -53.1758 -168.7871 -174.8026 63.2237 -52.3876 148.4549 -35.3167 -86.29 89.9385 27.3391 -156.4324 -4.8065 177.1547 177.7742 -0.2646 -177.5507 2.53 -0.0605 -179.9798 10.0437 -171.8902 134.0159 -47.9181 -111.7346 66.3315 -145.0289 38.7373 -22.5915 161.1747 91.0892 -85.1446 0.2052 179.9417 -177.9076 1.8288 0.4303 -179.829 -179.6511 0.0897 -179.8971 0.1788 0.3597 -179.5644 179.5936 -0.4924 -0.1428 179.7712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14878 NPrTT= 75988 LenC2= 13374 LenP2D= 43086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.27D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00216 0.00395 0.00461 0.00590 0.00964 0.01042 0.01135 0.01270 0.01589 0.01628 0.01883 0.01955 0.02027 0.02028 0.02047 0.02066 0.02100 0.02113 0.02124 0.02268 0.03200 0.03656 0.03951 0.04162 0.04242 0.04596 0.04886 0.04921 0.05347 0.05575 0.05689 0.05827 0.06166 0.06607 0.06708 0.07998 0.08220 0.08299 0.08665 0.09259 0.09545 0.09593 0.09689 0.09910 0.10224 0.10482 0.10593 0.10625 0.11090 0.12011 0.12813 0.12987 0.15312 0.15950 0.15988 0.16000 0.16000 0.16001 0.16013 0.16055 0.16455 0.16709 0.17797 0.18937 0.20873 0.22168 0.22478 0.23212 0.24647 0.24732 0.24921 0.25005 0.25433 0.26249 0.26625 0.26970 0.27512 0.28106 0.28559 0.29272 0.29596 0.30352 0.30527 0.30855 0.31549 0.31876 0.31968 0.32200 0.32368 0.32578 0.32635 0.32697 0.32746 0.32884 0.33253 0.33892 0.34003 0.34135 0.34248 0.34255 0.34349 0.34391 0.35022 0.35499 0.36235 0.38809 0.39058 0.39902 0.41491 0.43892 0.44992 0.45549 0.47052 0.47753 0.47940 0.50058 0.53055 0.85668 1.01004 RFO step: Lambda=-4.16500551D-08. 1 2 0.00052521 0.00000050 0.00000050 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.78517 1.88762 2.66141 2.80902 2.36090 2.37746 2.65477 2.76795 2.97985 2.93924 2.95848 2.91760 2.94069 2.90115 2.92440 2.08593 2.08756 2.92541 2.08807 2.09075 2.88658 2.09186 2.08437 2.69538 2.67165 2.88772 2.09134 2.09204 2.88768 2.08567 2.09754 2.66774 2.66460 2.06938 2.67157 2.07073 2.67879 2.06714 2.08228 2.07641 2.08240 2.09311 2.09283 2.07849 1.86215 2.02629 2.04998 1.89734 1.91295 1.98199 1.96158 1.86559 1.84504 1.94372 1.78189 1.95008 1.94118 1.92885 1.91365 1.95974 1.90250 1.90545 1.91646 1.90578 1.87181 1.96823 1.89453 1.90490 1.89564 1.91374 1.88493 1.98534 1.92339 1.88375 1.89731 1.89829 1.87235 2.12338 2.07773 2.08046 1.99504 1.90989 1.89686 1.91261 1.89365 1.85011 1.97239 1.93311 1.91614 1.89587 1.87427 1.86827 2.12924 2.07861 2.07489 2.10985 1.98340 2.18825 2.12731 2.12831 2.02628 2.12562 2.06247 2.09505 2.11478 2.10522 2.06319 2.07278 2.09042 2.11998 2.01339 2.17570 2.09410 1.91715 1.82930 1.91654 1.94407 1.91242 1.94287 1.94444 1.94356 1.83453 1.91124 1.91404 1.91464 0.92195 2.99493 -1.24450 0.03128 3.11371 -1.03701 -3.12730 1.06732 3.12548 -0.01659 1.07996 -1.05939 -3.13143 -3.13402 1.17418 -0.95563 0.99895 -0.97603 -3.10584 -1.05992 -3.03490 1.11847 1.07746 -1.05010 -3.08964 -3.08499 1.07064 -0.96890 -1.06837 3.08725 1.04771 0.98240 -1.11888 3.11385 -1.12941 3.05250 1.00205 3.12478 1.02351 -1.02695 0.62737 -2.57651 2.71960 -0.48428 -1.47039 1.60892 -1.18927 2.95824 0.91877 0.88551 -1.25017 2.99356 3.02412 0.88844 -1.15103 2.66410 -0.53894 0.48933 -2.71370 -1.65658 1.42357 -0.67568 -2.82803 1.44223 1.44391 -0.70844 -2.72137 -2.79158 1.33926 -0.67367 -0.87648 -3.00829 1.21539 1.22416 -0.90764 -2.96715 -3.00295 1.14843 -0.91108 2.40593 -0.78908 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0.00008 0.00003 -0.00002 -0.00003 -0.00005 0.00010 0.00000 0.00001 0.00002 0.00000 -0.00012 0.00004 0.00006 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00005 -0.00013 0.00009 0.00003 0.00007 0.00003 -0.00004 0.00000 -0.00005 -0.00001 0.00020 0.00002 0.00006 -0.00013 -0.00009 -0.00008 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00005 -0.00007 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00004 -0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00006 0.00004 -0.00001 -0.00004 0.00003 -0.00004 0.00001 0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00008 -0.00001 -0.00007 -0.00004 0.00000 -0.00188 -0.00181 -0.00185 -0.00018 -0.00023 0.00022 0.00021 0.00021 -0.00009 0.00005 -0.00016 -0.00002 0.00013 -0.00009 -0.00008 0.00007 -0.00015 -0.00016 -0.00025 -0.00021 -0.00010 -0.00019 -0.00016 -0.00016 -0.00025 -0.00021 -0.00037 -0.00043 -0.00036 -0.00039 -0.00045 -0.00038 -0.00033 -0.00039 -0.00032 -0.00028 -0.00023 -0.00025 -0.00020 -0.00039 -0.00034 0.00006 0.00007 0.00012 -0.00010 -0.00010 -0.00004 0.00014 0.00015 0.00020 0.00015 0.00004 0.00030 0.00018 -0.00001 -0.00012 0.00025 0.00018 0.00019 0.00026 0.00019 0.00021 0.00033 0.00026 0.00028 0.00042 0.00043 0.00048 0.00046 0.00046 0.00051 0.00051 0.00052 0.00057 0.00026 0.00029 0.00024 0.00027 0.00021 0.00024 -0.00018 -0.00014 -0.00007 -0.00003 0.00010 0.00005 -0.00002 -0.00007 -0.00004 -0.00009 0.00005 0.00000 0.00000 -0.00005 -0.00029 -0.00032 -0.00022 -0.00025 -0.00043 -0.00046 0.00002 0.00003 0.00007 0.00007 0.00006 0.00006 0.00011 0.00011 -0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00006 -0.00001 -0.00006 2.78544 1.88759 2.66137 2.80912 2.36089 2.37746 2.65479 2.76791 2.97960 2.93934 2.95856 2.91766 2.94064 2.90114 2.92441 2.08593 2.08755 2.92534 2.08806 2.09076 2.88656 2.09186 2.08436 2.69541 2.67165 2.88772 2.09134 2.09204 2.88774 2.08569 2.09755 2.66776 2.66462 2.06938 2.67159 2.07073 2.67877 2.06715 2.08228 2.07641 2.08239 2.09312 2.09284 2.07849 1.86187 2.02617 2.04994 1.89737 1.91304 1.98198 1.96146 1.86559 1.84504 1.94357 1.78175 1.95007 1.94136 1.92893 1.91368 1.95971 1.90247 1.90540 1.91657 1.90578 1.87181 1.96825 1.89453 1.90478 1.89567 1.91381 1.88493 1.98532 1.92338 1.88377 1.89733 1.89833 1.87230 2.12325 2.07782 2.08049 1.99511 1.90992 1.89682 1.91260 1.89360 1.85010 1.97259 1.93313 1.91620 1.89574 1.87417 1.86819 2.12926 2.07859 2.07488 2.10982 1.98341 2.18827 2.12736 2.12824 2.02630 2.12560 2.06245 2.09509 2.11475 2.10526 2.06317 2.07277 2.09046 2.11995 2.01340 2.17564 2.09414 1.91714 1.82927 1.91658 1.94403 1.91243 1.94291 1.94446 1.94358 1.83454 1.91124 1.91401 1.91462 0.92186 2.99492 -1.24456 0.03124 3.11371 -1.03888 -3.12910 1.06547 3.12530 -0.01682 1.08019 -1.05918 -3.13122 -3.13412 1.17423 -0.95579 0.99894 -0.97590 -3.10592 -1.06000 -3.03483 1.11833 1.07730 -1.05035 -3.08985 -3.08509 1.07045 -0.96906 -1.06853 3.08700 1.04750 0.98203 -1.11931 3.11349 -1.12980 3.05205 1.00167 3.12445 1.02311 -1.02727 0.62709 -2.57674 2.71935 -0.48448 -1.47078 1.60858 -1.18920 2.95830 0.91889 0.88541 -1.25026 2.99351 3.02426 0.88858 -1.15083 2.66425 -0.53890 0.48963 -2.71352 -1.65659 1.42345 -0.67543 -2.82785 1.44242 1.44417 -0.70825 -2.72116 -2.79125 1.33952 -0.67339 -0.87607 -3.00786 1.21586 1.22462 -0.90718 -2.96664 -3.00244 1.14895 -0.91051 2.40619 -0.78879 -1.72702 1.36118 0.30628 -2.88871 -0.09306 3.08111 3.11018 0.00116 -3.08431 0.06715 -0.00274 -3.13446 0.17647 -2.99763 2.32744 -0.84666 -1.94316 1.16593 -2.42098 0.77403 -0.26837 2.92664 1.74633 -1.34185 -0.00259 3.13824 -3.11264 0.02820 0.00559 -3.13966 3.13713 -0.00811 -3.13658 0.00552 0.00575 -3.13533 3.13526 -0.00689 -0.00261 3.13842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000009 0.004958 0.000525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.550350e-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 R44 1 1 2 2 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 17 17 18 18 19 19 21 21 21 22 22 22 7 33 15 21 15 16 20 22 7 8 9 15 10 11 12 23 24 13 25 26 16 27 28 14 17 14 29 30 16 31 32 18 19 34 20 35 20 36 37 38 39 40 41 42 1.4738 0.9989 1.4084 1.4865 1.2493 1.2581 1.4048 1.4647 1.5769 1.5554 1.5656 1.5439 1.5561 1.5352 1.5475 1.1038 1.1047 1.5481 1.105 1.1064 1.5275 1.107 1.103 1.4263 1.4138 1.5281 1.1067 1.1071 1.5281 1.1037 1.11 1.4117 1.41 1.0951 1.4137 1.0958 1.4176 1.0939 1.1019 1.0988 1.102 1.1076 1.1075 1.0999 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 7 15 20 7 7 7 8 8 9 1 1 1 6 6 10 6 6 6 12 12 23 6 6 6 13 13 25 7 7 7 16 16 27 7 7 14 8 8 8 14 14 29 9 9 9 16 16 31 11 11 12 2 2 3 4 4 10 11 11 19 14 14 20 17 17 20 5 5 18 2 2 2 37 37 38 5 5 5 40 40 41 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 33 21 22 8 9 15 9 15 15 6 10 11 10 11 11 12 23 24 23 24 24 13 25 26 25 26 26 16 27 28 27 28 28 14 17 17 14 29 30 29 30 30 16 31 32 31 32 32 12 18 18 3 6 6 10 13 13 19 34 34 20 35 35 20 36 36 18 19 19 37 38 39 38 39 39 40 41 42 41 42 42 106.6936 116.098 117.4552 108.7098 109.6038 113.5598 112.3903 106.8904 105.7129 111.3668 102.0945 111.7315 111.2213 110.515 109.6442 112.2848 109.0052 109.1742 109.8053 109.1932 107.2466 112.7712 108.5487 109.1427 108.6119 109.6495 107.9986 113.7514 110.2022 107.931 108.7079 108.7641 107.2775 121.6609 119.0453 119.2017 114.3072 109.4286 108.6818 109.5844 108.4982 106.0038 113.0094 110.7589 109.7866 108.6253 107.3876 107.0441 121.9966 119.0954 118.8823 120.8852 113.6406 125.3774 121.8857 121.9434 116.0974 121.7893 118.1709 120.0373 121.1678 120.6202 118.212 118.7615 119.7722 121.4659 115.3585 124.6584 119.9831 109.8447 104.8113 109.8099 111.3869 109.5735 111.3185 111.4084 111.3581 105.1106 109.506 109.6663 109.7006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 33 33 33 21 21 15 15 15 22 22 20 20 20 8 8 8 9 9 9 15 15 15 7 7 7 9 9 9 15 15 15 7 7 7 8 8 8 15 15 15 7 7 8 8 9 9 1 1 1 6 6 6 11 11 11 1 1 6 6 10 10 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 7 7 17 17 7 7 14 14 8 8 29 29 30 30 9 9 31 31 32 32 11 11 12 12 11 11 34 34 14 14 35 35 17 17 36 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 7 7 7 15 15 21 21 21 20 20 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 10 11 3 6 37 38 39 18 19 40 41 42 1 10 11 1 10 11 1 10 11 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 2 3 2 3 2 3 16 27 28 16 27 28 16 27 28 14 17 14 17 14 17 14 29 30 14 29 30 14 29 30 16 31 32 16 31 32 16 31 32 4 13 4 13 4 13 12 18 12 18 19 34 19 34 11 18 11 18 11 18 4 10 4 10 4 10 20 35 20 35 20 36 20 36 5 19 5 19 5 18 5 52.8237 171.5968 -71.3046 1.7925 178.4022 -59.4161 -179.1809 61.1527 179.077 -0.9507 61.8774 -60.6986 -179.4179 -179.5663 67.2755 -54.7535 57.2358 -55.9224 -177.9514 -60.7289 -173.8871 64.0839 61.7339 -60.1662 -177.0232 -176.7566 61.3432 -55.5138 -61.2133 176.8866 60.0296 56.2873 -64.1071 178.4107 -64.7104 174.8952 57.413 179.037 58.6426 -58.8396 35.9455 -147.6231 155.8215 -27.7471 -84.2471 92.1843 -68.14 169.4945 52.6419 50.7362 -71.6293 171.5181 173.2691 50.9036 -65.949 152.6414 -30.8788 28.0365 -155.4837 -94.9151 81.5646 -38.7136 -162.0339 82.6335 82.7297 -40.5907 -155.9232 -159.9455 76.7341 -38.5984 -50.2188 -172.3622 69.6366 70.1394 -52.0041 -170.0052 -172.0564 65.8002 -52.201 137.8498 -45.2109 -98.9649 77.9744 17.536 -165.5247 -5.3213 176.5422 178.2043 0.0678 -176.7232 3.8448 -0.1557 -179.5877 10.1135 -171.7462 133.3498 -48.5099 -111.3348 66.8055 -138.6954 44.3672 -15.3641 167.6986 100.0816 -76.8558 -0.15 179.8066 -178.3451 1.6115 0.3165 -179.8928 179.7382 -0.4711 -179.7112 0.3151 0.3313 -179.6425 179.638 -0.3909 -0.149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1788999999998 AuxInfo=1/0/N:22,21,19,17,12,13,8,9,18,10,14,16,20,11,15,6,7,4,3,1,5,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42OOO1O1OCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s7;s7;s8;s9;s11s12;s2s3s6;s4s10s13;s11;s14;s17;s5s18s19;s2;s5;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s1;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.536841 0.000000 4.170050 2.250803 0.000000 3.852088 5.755876 6.615735 0.000000 6.334282 6.783032 6.628478 8.631907 0.000000 2.464846 2.395484 2.475387 4.175477 6.408501 0.000000 1.432280 2.841306 3.650459 3.648760 5.665528 1.567936 0.000000 3.791344 3.697573 2.824194 4.719820 6.134336 1.542765 2.518906 0.000000 2.926634 2.963881 3.345590 3.592533 7.904353 1.543005 2.536729 2.569999 0.000000 2.317473 4.253557 4.973871 2.372860 6.322570 2.578381 1.539257 3.096134 2.964327 0.000000 2.422406 3.417088 3.873596 4.860249 4.150659 2.541113 1.515869 2.910082 3.886746 2.504363 0.000000 4.294538 4.107723 3.020862 5.804325 4.800294 2.547928 2.999819 1.532533 3.929580 3.775313 2.548565 0.000000 3.523035 4.358274 4.719689 2.375441 8.397065 2.552381 3.008586 3.081542 1.524408 2.593224 4.393748 4.507211 0.000000 3.692569 4.009042 3.642739 5.735844 3.611800 2.895153 2.552732 2.557690 4.397075 3.419844 1.410359 1.502582 4.943788 0.000000 2.987516 1.382557 1.206375 5.569508 6.451101 1.532719 2.582786 2.478263 2.465064 3.942626 3.090683 2.953343 3.854288 3.271022 0.000000 3.022836 4.706062 5.424168 1.210242 7.800254 2.973341 2.584294 3.551912 2.535662 1.510492 3.877777 4.669921 1.515102 4.683555 4.399705 0.000000 2.783124 4.126602 4.980578 5.450541 3.697473 3.804027 2.509821 4.309861 5.014797 3.223750 1.401182 3.825094 5.454083 2.433082 4.180057 4.670430 0.000000 4.811620 5.075807 4.622431 6.933433 2.314690 4.274772 3.827850 3.837102 5.789499 4.595755 2.427818 2.489556 6.316941 1.397424 4.444077 5.955099 2.800031 0.000000 4.154578 5.172365 5.748077 6.703378 2.468300 4.946991 3.807759 5.190039 6.279459 4.459667 2.437891 4.331521 6.732100 2.829838 5.159593 5.951124 1.394413 2.455946 0.000000 4.977152 5.560438 5.575491 7.336218 1.374184 5.111115 4.297164 4.974244 6.581851 5.001893 2.782611 3.784536 7.076527 2.419041 5.246961 6.477337 2.397181 1.407119 1.402573 0.000000 3.798670 1.453357 2.676779 7.174462 7.250745 3.757142 4.219364 4.884517 4.284203 5.674001 4.519534 5.069038 5.739424 4.954205 2.422202 6.149051 5.029609 5.787635 5.853456 6.179338 0.000000 7.006331 7.644995 7.786399 9.385354 1.448942 7.491708 6.559987 7.388990 8.939193 7.150044 5.077820 6.139922 9.403768 4.834768 7.518387 8.658341 4.263537 3.659055 2.872407 2.420666 8.030353 0.000000 4.086713 4.542772 3.911837 4.085610 6.460236 2.179658 2.750276 1.106972 2.817773 2.726099 3.249509 2.177335 2.733198 3.011893 3.449583 3.032072 4.573695 4.233920 5.474006 5.308785 5.833719 7.680986 0.000000 4.629858 4.054645 2.694396 5.376724 6.954969 2.183918 3.493917 1.109526 2.788912 4.068001 3.951322 2.169039 3.398718 3.472711 2.720494 4.239363 5.350562 4.642206 6.191377 5.873315 5.084656 8.266175 1.769872 0.000000 2.557026 2.615025 3.686045 3.747805 8.246544 2.166518 2.756942 3.513961 1.115870 3.295177 4.168140 4.710701 2.165161 4.928227 2.677586 2.857801 5.076174 6.283155 6.403646 6.897923 3.861604 9.159858 3.828737 3.796023 0.000000 3.927325 3.329975 3.197009 4.470836 8.558579 2.191539 3.510852 2.848381 1.107445 4.003401 4.719163 4.247783 2.166150 4.998370 2.665273 3.483709 5.925208 6.362002 7.122480 7.286211 4.429058 9.672637 3.212661 2.615278 1.781372 0.000000 3.280138 4.975327 5.287861 2.876864 5.951721 3.015514 2.188186 2.964081 3.601705 1.109763 2.626875 3.436227 3.093854 3.157310 4.419915 2.147960 3.415738 4.208587 4.418490 4.723147 6.370086 6.859683 2.337839 3.961573 4.167719 4.510429 0.000000 2.409293 4.762889 5.799426 2.534221 6.324041 3.510547 2.160276 4.142791 3.872630 1.117714 2.823250 4.622535 3.483678 3.955518 4.711151 2.142667 3.032804 4.939212 4.239697 5.036655 6.111971 6.944235 3.801276 5.150379 3.958168 4.958952 1.765477 0.000000 5.240107 5.211207 3.979196 6.234082 4.889447 3.485852 3.868619 2.170229 4.724728 4.331078 3.343284 1.110170 5.056435 2.153364 4.020682 5.182730 4.513962 2.713221 4.830717 4.073748 6.160109 6.284688 2.397281 2.599712 5.609865 4.982021 3.726257 5.168852 0.000000 4.796361 3.993454 2.444628 6.708366 4.989000 2.976759 3.683272 2.170401 4.334663 4.701703 3.201507 1.118575 5.180003 2.133427 2.804155 5.531075 4.384275 2.810590 4.771769 4.109996 4.675864 6.350721 3.063112 2.371725 5.041342 4.450771 4.494505 5.537235 1.769065 0.000000 4.206080 4.975999 5.478495 2.531779 9.472839 3.508708 3.969156 4.121911 2.170653 3.497037 5.418186 5.584526 1.112551 6.036141 4.633932 2.151842 6.400047 7.414221 7.719689 8.139246 6.275508 10.443580 3.786961 4.283988 2.455733 2.525847 4.068521 4.219225 6.129394 6.196887 0.000000 4.368712 5.029766 4.919117 2.902493 8.480370 2.914499 3.551434 2.857754 2.186117 3.047821 4.727990 4.308163 1.109847 4.992778 4.253437 2.144080 5.905252 6.319431 7.074103 7.227032 6.386597 9.583386 2.263063 3.002915 3.094668 2.476246 3.162419 4.042147 4.640363 5.018310 1.761544 0.000000 0.991044 1.858746 3.779097 4.801035 6.263827 2.700665 2.026868 4.086329 3.287217 3.229884 2.654789 4.430672 4.202140 3.808855 2.670046 3.931317 2.918915 4.829776 4.162348 4.955294 2.928492 6.910221 4.605921 4.826243 2.800235 4.125261 4.108543 3.351289 5.467520 4.712110 4.852997 5.032770 0.000000 2.429670 4.216124 5.503828 5.159779 4.612003 4.137213 2.684491 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13224 0.85951 0.93374 0.92102 1.30204 1.16321 1.01185 0.50548 0.34764 0.27419 1.13232 0.85934 0.94210 0.88878 1.26300 1.12825 1.05930 0.48498 0.33442 0.22320 1.13244 0.85921 0.97317 0.83500 1.02131 1.14620 1.24866 0.35510 0.23629 0.37921 1.13245 0.85920 0.97525 0.83827 1.29265 1.10630 1.00536 0.38841 0.22498 0.34113 1.13228 0.85939 0.94321 0.89075 0.99389 1.28254 1.17645 0.17088 0.45492 0.35507 1.17429 0.81378 0.71714 0.58449 0.88406 0.84015 0.88460 -0.02363 -0.07318 -0.04257 1.17441 0.81364 0.72831 0.62486 0.89639 0.89216 0.74281 -0.01793 0.06160 -0.02151 1.17424 0.81414 0.71474 0.68929 0.87935 0.92984 0.86804 0.12091 0.25232 0.12369 1.17425 0.81411 0.71918 0.67091 0.85380 0.87896 0.94076 0.09691 0.12469 0.21786 1.17424 0.81392 0.72646 0.67037 0.88798 0.87472 0.93439 0.15264 0.11003 0.27398 1.17427 0.81369 0.74293 0.44613 0.89995 0.83275 0.90088 -0.09721 0.08633 0.02444 1.17420 0.81414 0.71694 0.67885 0.86967 0.92874 0.89905 0.12143 0.21921 0.17885 1.17423 0.81412 0.72497 0.64367 0.91387 0.87343 0.90990 0.22381 0.06692 0.20002 1.17435 0.81375 0.75361 0.39686 0.92945 0.79217 0.88283 -0.15710 0.11834 -0.03881 1.17458 0.81367 0.80183 0.26717 0.72859 0.94070 0.79479 0.16048 0.08089 0.06940 1.17461 0.81381 0.79759 0.31692 0.91028 0.86726 0.69533 0.08485 0.04029 0.13416 1.17434 0.81392 0.74888 0.55555 0.92478 0.79140 0.91506 0.03408 0.23212 0.19713 1.17427 0.81396 0.74338 0.58352 0.92768 0.82878 0.90125 0.10884 0.24501 0.21758 1.17425 0.81407 0.74185 0.54176 0.93246 0.83398 0.89883 0.07469 0.24680 0.15168 1.17443 0.81393 0.77823 0.30250 0.77413 0.83638 0.93994 -0.05111 0.14154 -0.03866 1.17433 0.81429 0.75195 0.67137 0.98227 0.75821 0.90932 0.19822 0.08554 0.16392 1.17432 0.81428 0.75158 0.68007 0.84780 0.95602 0.84816 0.15689 0.17928 0.13008 0.51740 0.24369 0.51082 0.25025 0.50554 0.24205 0.51345 0.26376 0.50610 0.22840 0.49930 0.22567 0.51151 0.26281 0.50454 0.22753 0.50556 0.24277 0.50812 0.24872 0.47242 0.15720 0.51312 0.20710 0.51518 0.21634 0.51977 0.23125 0.50993 0.23605 0.51498 0.24995 0.51447 0.24341 0.51726 0.26098 0.51699 0.25896 0.51413 0.24152 2.3539 3.3461 -1.1720 4.2557 -119.3415 -144.4323 -119.1789 -16.5022 -9.3920 -9.4959 8.3094 -16.7814 8.4720 -16.5022 -9.3920 -9.4959 115.3766 55.2266 -45.4092 56.2630 27.3954 -50.3467 10.4458 6.4366 -44.3042 22.6374 -4659.2847 -2325.8804 -1121.9861 -325.4713 -45.5829 -371.7221 -15.8230 206.8297 40.7507 -1399.6115 -1027.3358 -501.1412 14.2544 113.4682 -56.1771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:22,21,19,17,12,13,8,9,18,10,14,16,20,11,15,6,7,4,3,1,5,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42OOO1O1OCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s7;s7;s8;s9;s11s12;s2s3s6;s4s10s13;s11;s14;s17;s5s18s19;s2;s5;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s1;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.647771 0.000000 4.321312 2.313158 0.000000 3.710756 5.845940 6.647042 0.000000 6.484676 6.710088 6.955119 8.775180 0.000000 2.520362 2.472055 2.485568 4.238207 6.519993 0.000000 1.473849 2.869885 3.742935 3.656768 5.771965 1.576867 0.000000 3.863241 3.733559 2.821872 4.882216 6.247702 1.555377 2.545424 0.000000 2.972018 3.155997 3.266280 3.645416 8.039762 1.565561 2.567887 2.593311 0.000000 2.356890 4.341835 5.028789 2.438517 6.411443 2.585448 1.556148 3.096484 2.997723 0.000000 2.490923 3.342374 4.036857 4.907512 4.238362 2.557382 1.535223 2.936818 3.930826 2.526814 0.000000 4.395690 4.069804 3.127497 5.972078 4.908824 2.576732 3.044274 1.547527 3.972966 3.791225 2.584446 0.000000 3.508214 4.538781 4.687257 2.439711 8.534307 2.592986 3.024388 3.154993 1.548060 2.592676 4.436386 4.590932 0.000000 3.782519 3.921995 3.820803 5.850799 3.698410 2.921588 2.586519 2.583954 4.447685 3.436012 1.426332 1.528115 5.012751 0.000000 3.073339 1.408359 1.249335 5.604324 6.582864 1.543929 2.610834 2.489643 2.478687 3.973953 3.123374 2.984587 3.893565 3.310112 0.000000 2.946616 4.816626 5.436691 1.258100 7.922715 3.005587 2.582573 3.641547 2.565323 1.527513 3.909362 4.768380 1.528092 4.753866 4.425759 0.000000 2.855780 4.047390 5.185685 5.459130 3.755069 3.837538 2.542282 4.348965 5.077834 3.267688 1.413776 3.867802 5.499347 2.449662 4.233838 4.692020 0.000000 4.905399 4.963284 4.851228 7.052342 2.381897 4.316570 3.868543 3.882394 5.854701 4.617623 2.446550 2.532197 6.397812 1.411710 4.501880 6.031733 2.802559 0.000000 4.246643 5.074981 5.996643 6.740506 2.499606 4.995717 3.856293 5.239554 6.356761 4.508807 2.467250 4.380053 6.795473 2.852852 5.231161 5.994077 1.410045 2.451759 0.000000 5.100676 5.466152 5.847907 7.443448 1.404844 5.182098 4.370521 5.042291 6.678982 5.062349 2.837200 3.846090 7.174505 2.461178 5.337170 6.564448 2.433352 1.413736 1.417552 0.000000 4.004330 1.486468 2.716571 7.287877 7.250550 3.840161 4.319375 4.912846 4.441177 5.818014 4.544320 5.043673 5.908132 4.929942 2.456612 6.283399 5.075446 5.737093 5.872639 6.170067 0.000000 7.122630 7.557004 8.119346 9.464136 1.464735 7.586187 6.641718 7.491648 9.055542 7.215738 5.145370 6.245726 9.508323 4.911974 7.642003 8.737559 4.297917 3.722180 2.889473 2.452851 8.037223 0.000000 4.132832 4.591163 3.894454 4.293510 6.557724 2.180788 2.761986 1.103826 2.835782 2.706017 3.264046 2.184224 2.806806 3.026096 3.454930 3.140217 4.599066 4.266227 5.508266 5.362056 5.878051 7.763982 0.000000 4.686691 4.093731 2.602311 5.545937 7.068029 2.183621 3.508242 1.104689 2.792247 4.062536 3.968923 2.176974 3.474585 3.493958 2.707907 4.327322 5.380995 4.687811 6.234343 5.936691 5.083960 8.371291 1.778153 0.000000 2.633585 2.836882 3.591818 3.758403 8.400002 2.184608 2.815745 3.530493 1.104962 3.383037 4.235391 4.752974 2.170090 4.990355 2.671889 2.883436 5.174075 6.359179 6.513674 7.017978 4.048059 9.298362 3.848878 3.776011 0.000000 3.993565 3.564710 3.054687 4.536041 8.664542 2.193409 3.527324 2.810003 1.106378 4.003104 4.739331 4.235116 2.184589 5.009827 2.683238 3.507731 5.973316 6.390950 7.180234 7.352949 4.613118 9.769252 3.162324 2.554519 1.788996 0.000000 3.339196 4.989996 5.253556 3.012873 6.132183 2.928053 2.199252 2.844436 3.510545 1.106963 2.701853 3.388414 2.984931 3.187511 4.371378 2.154845 3.561381 4.277578 4.578574 4.869518 6.435795 7.042634 2.176952 3.822552 4.147662 4.350736 0.000000 2.490535 4.872031 5.881962 2.567267 6.313796 3.520955 2.166815 4.108152 3.945138 1.103000 2.787835 4.576157 3.503558 3.895639 4.757906 2.152636 3.026117 4.868201 4.220687 5.008983 6.304135 6.914900 3.734790 5.118765 4.122146 5.002421 1.779674 0.000000 5.323126 5.174201 4.071713 6.426109 4.988400 3.506500 3.898448 2.181503 4.759381 4.323198 3.366028 1.106690 5.135288 2.166478 4.049417 5.283284 4.540746 2.751127 4.862982 4.119847 6.127756 6.383401 2.400864 2.621258 5.643232 4.954261 3.656553 5.079957 0.000000 4.898953 3.932418 2.579006 6.847036 5.105741 2.998984 3.719163 2.172082 4.367635 4.710966 3.230076 1.107058 5.253576 2.152717 2.835216 5.609894 4.424646 2.857943 4.822693 4.174446 4.613564 6.472033 3.057442 2.368476 5.065642 4.439043 4.433659 5.497548 1.768022 0.000000 4.185424 5.189332 5.419218 2.561938 9.602574 3.546844 3.985061 4.184193 2.196768 3.506376 5.457101 5.658359 1.103690 6.098036 4.671210 2.151856 6.443776 7.487434 7.779778 8.231464 6.472930 10.539713 3.848998 4.351425 2.466557 2.571225 3.969810 4.268911 6.197991 6.262690 0.000000 4.328234 5.177305 4.871917 3.005899 8.564911 2.919770 3.516287 2.895822 2.189034 2.958485 4.716595 4.350875 1.109968 5.010900 4.277779 2.140285 5.893385 6.351906 7.078671 7.268278 6.522320 9.635625 2.291127 3.077611 3.086082 2.472535 2.932321 3.951066 4.680730 5.062890 1.779975 0.000000 0.998885 1.814984 3.822194 4.612389 6.502301 2.612939 2.003944 4.044479 3.159179 3.235128 2.738562 4.466252 4.061688 3.891446 2.615632 3.789188 3.090090 4.954915 4.367706 5.158586 3.058371 7.148025 4.550355 4.746865 2.681530 4.022050 4.127456 3.451348 5.494950 4.747296 4.701851 4.878796 0.000000 2.470734 4.155186 5.680844 5.113520 4.664236 4.160727 2.703589 4.953009 5.150401 3.270757 2.158645 4.739794 5.489698 3.432947 4.594051 4.531014 1.095070 3.897481 2.175602 3.430752 5.201686 4.968934 5.141199 5.979949 5.048388 6.138722 3.831555 2.773317 5.467712 5.308853 6.314936 6.050307 2.799720 0.000000 5.889759 5.682410 5.168464 7.878131 2.551587 4.964523 4.765391 4.250564 6.493287 5.470637 3.447749 2.736786 7.049937 2.183920 5.064741 6.820775 3.898059 1.095785 3.432444 2.159645 6.334336 4.013069 4.643131 4.877691 7.094964 6.890225 4.993678 5.812357 2.624644 2.850595 8.147826 6.866739 5.900478 4.993056 0.000000 4.860816 5.825163 6.957159 7.336963 2.796331 5.955380 4.713514 6.299212 7.243834 5.271469 3.450623 5.473870 7.641114 3.946596 6.154782 6.721525 2.171775 3.452308 1.093885 2.196561 6.526948 2.592818 6.535753 7.304195 7.298751 8.115376 5.415748 4.796766 5.938373 5.893478 8.577173 7.991018 4.975513 2.501382 4.344713 0.000000 4.679569 2.129747 2.676215 7.630284 8.193118 4.165985 4.944554 5.179670 4.480871 6.367654 5.358197 5.498183 6.009228 5.651434 2.736919 6.624152 6.038891 6.541004 6.886971 7.112027 1.101895 9.052384 6.159773 5.127694 4.079863 4.406807 6.968678 6.965332 6.548455 4.989264 6.453220 6.593105 3.789673 6.168184 7.051428 7.587020 0.000000 4.075317 2.062035 3.781369 7.510678 7.552160 4.533105 4.717909 5.751203 5.037212 6.171264 4.944323 5.879159 6.417255 5.543904 3.333495 6.627955 5.206801 6.280276 5.994145 6.491435 1.098787 8.160406 6.643709 6.030099 4.451068 5.340879 6.907953 6.494841 6.976188 5.541650 6.910601 7.153012 3.077216 5.138010 6.974606 6.488987 1.817839 0.000000 4.573259 2.129355 2.721544 7.931935 6.630629 4.190251 4.651480 4.989603 5.070947 6.200674 4.530555 4.797021 6.523441 4.655312 2.748992 6.859772 5.028018 5.244832 5.589246 5.686706 1.101958 7.453043 6.019441 5.154653 4.862972 5.208544 6.679639 6.685135 5.827221 4.202111 7.202040 7.012389 3.674201 5.340917 5.723099 6.257889 1.800574 1.817150 0.000000 6.931303 7.233986 8.014950 9.596778 2.134635 7.613332 6.653813 7.718384 9.056468 7.382358 5.208592 6.539981 9.626149 5.155019 7.509690 8.871938 4.231577 4.099706 2.878016 2.782005 7.574976 1.107627 8.094589 8.589081 9.176555 9.782528 7.369097 7.053121 6.846685 6.674006 10.621131 9.867231 6.842458 4.768850 4.518833 2.381818 8.623799 7.578353 6.992799 0.000000 7.058077 7.874989 8.570183 9.087584 2.133898 7.718566 6.611917 7.655599 9.113247 6.969363 5.190232 6.529125 9.400958 5.135360 7.967361 8.482027 4.218657 4.084276 2.873380 2.772816 8.507402 1.107478 7.787536 8.612091 9.350030 9.907831 6.785323 6.532470 6.631935 6.923806 10.407045 9.536925 7.221922 4.760819 4.505361 2.390556 9.537802 8.588584 8.039808 1.809014 0.000000 8.182256 8.485355 8.888068 10.476512 2.048205 8.502602 7.640864 8.290871 10.002379 8.206906 6.123557 6.953761 10.465087 5.731184 8.513771 9.732902 5.363489 4.429788 3.962120 3.329404 8.887167 1.099887 8.566456 9.115493 10.289412 10.666927 7.958108 7.939717 6.979847 7.108203 11.514859 10.530351 8.185213 6.064937 4.478854 3.686645 9.878122 9.042610 8.220043 1.804601 1.804859 0.000000 0.4221562 0.2034819 0.1730387 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= 251 251 251 251 252 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 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 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= 14878 NPrTT= 75988 LenC2= 13301 LenP2D= 42783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.44D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1034.17809555691 -1034.17520666958 0.002888887324 -1034.46636791634 -0.291161246758 -1034.39385480863 0.072513107712 -1034.58074268902 -0.186887880388 -1034.59842702342 -0.017684334407 -1034.59941871643 -0.000991693010 -1034.59965645078 -0.000237734350 -1034.59966861067 -0.000012159891 -1034.59981726318 -0.000148652508 -1034.59981601437 0.000001248812 -1034.59981805483 -0.000002040464 -1034.59981816897 -0.000000114138 -1034.59981822842 -0.000000059445 -1034.59981823441 -0.000000005991 -1034.59981823458 -0.000000000168 -1034.59981823466 -0.000000000081 -1034.59981823468 -0.000000000018 -1034.59981823 18 1.030820628837e+03 -6.297128925965e+03 2.291802397957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.26093937e-01 1.31646920e+00 -4.61081523e-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 8 8 8 8 8 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 1 1 1 1 1 -0.008324812 -0.016233348 -0.027832303 -0.003138389 -0.008295849 -0.013614827 0.009402749 0.052498327 0.041297087 -0.026716151 -0.070442556 -0.015254284 0.012943970 0.004117765 0.005071032 0.002587197 0.001640962 0.010573756 0.001266146 0.007264534 0.002562132 -0.006464978 -0.000491745 0.008207112 -0.009273148 0.008545142 -0.009172691 0.013593233 -0.007122553 -0.001690600 -0.003090534 -0.000100166 0.000167451 0.000192396 0.012495832 0.013820047 -0.013424837 0.000804056 0.005040625 0.001525805 0.001380156 0.005649516 -0.005660294 -0.050194440 -0.024024849 0.017723357 0.052153975 0.014238218 -0.005240455 -0.005327913 -0.008469294 -0.003942585 -0.003985348 -0.007085324 0.003733417 -0.000507914 -0.001896413 -0.001515053 0.005108861 0.010701026 -0.004024039 0.003864214 -0.005900671 0.005920823 0.005883539 0.011020255 0.000914231 0.000733427 -0.001682941 0.001072097 -0.000583541 -0.001773356 0.002304963 -0.001324627 0.005890745 0.001408276 0.000503834 0.001126046 -0.002957838 0.001451981 0.001014150 -0.003255988 0.005547855 0.005132231 -0.000290532 -0.000202667 -0.001821470 -0.001289933 -0.006699468 0.000117589 0.005112208 -0.001411304 -0.000518957 0.002730925 0.000279934 -0.000256321 -0.002475566 0.002678702 0.007410540 -0.000847369 0.000216353 0.000458014 0.002472855 0.001950871 0.003109904 0.004380241 -0.002074264 -0.005026410 -0.000573732 0.004016350 0.000586910 0.000505344 0.005272188 -0.004783208 0.004584525 0.005293941 -0.002593306 0.001031899 0.001484768 -0.009208769 0.002008560 -0.007776511 -0.004540556 0.005091015 -0.002413353 -0.006047835 0.070442556 0.012949024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1034.61932580046 -1034.61933751159 -0.000011711128 -1034.61933748137 0.000000030213 -1034.61933761865 -0.000000137276 -1034.61933763231 -0.000000013662 -1034.61933763827 -0.000000005957 -1034.61933763849 -0.000000000221 -1034.61933763853 -0.000000000041 -1034.61933763856 -0.000000000030 -1034.61933764 9 1.029664948350e+03 -6.246284059178e+03 2.267043047055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.831538 -18.793137 -18.779104 -18.749703 -18.749330 -10.045371 -9.985552 -9.975630 -9.967358 -9.964633 -9.952434 -9.945536 -9.919025 -9.915985 -9.909693 -9.909000 -9.906971 -9.905933 -9.904974 -9.903980 -9.902925 -9.899603 -1.028014 -0.968345 -0.950742 -0.945408 -0.925625 -0.793803 -0.769562 -0.720938 -0.707042 -0.695849 -0.677265 -0.670838 -0.649217 -0.631172 -0.581973 -0.573098 -0.562548 -0.542187 -0.523789 -0.505858 -0.484650 -0.478632 -0.465613 -0.444915 -0.443411 -0.436403 -0.431098 -0.417723 -0.413844 -0.412209 -0.403269 -0.397830 -0.396614 -0.384050 -0.377838 -0.374869 -0.371799 -0.364216 -0.361167 -0.350426 -0.342248 -0.339872 -0.335299 -0.329287 -0.325134 -0.322313 -0.314846 -0.305466 -0.289241 -0.288695 -0.281033 -0.279619 -0.270845 -0.263406 -0.245459 -0.222385 -0.219500 -0.197149 -0.186618 -0.067809 -0.060546 -0.038068 -0.026932 0.017952 0.042683 0.066770 0.068019 0.076913 0.086102 0.089412 0.089611 0.102500 0.112671 0.122417 0.124206 0.125033 0.129581 0.133885 0.140667 0.146411 0.151694 0.152515 0.157198 0.159047 0.164662 0.166444 0.167984 0.173775 0.177411 0.181496 0.185364 0.191162 0.198473 0.199865 0.206859 0.213162 0.219622 0.223632 0.228714 0.230518 0.238597 0.246454 0.249321 0.258181 0.266162 0.276041 0.276966 0.284813 0.289922 0.291906 0.296307 0.305567 0.316266 0.320413 0.324222 0.330401 0.344190 0.347300 0.353652 0.362146 0.365272 0.374598 0.382926 0.389014 0.394677 0.400881 0.404731 0.408518 0.423135 0.428484 0.430791 0.434400 0.443475 0.457009 0.462640 0.471922 0.480599 0.481886 0.496608 0.505536 0.514482 0.518548 0.526970 0.546271 0.554006 0.558636 0.568723 0.586549 0.592218 0.601473 0.627655 0.634526 0.641906 0.661140 0.677159 0.695994 0.715722 0.725293 0.736833 0.741978 0.763947 0.779742 0.787385 0.801990 0.807876 0.812555 0.828249 0.842864 0.860333 0.874931 0.880743 0.883598 0.889384 0.917446 0.936019 0.940152 0.955956 0.960718 0.968580 0.996951 1.000805 1.019632 1.027212 1.036855 1.041235 1.046981 1.054893 1.064493 1.076167 1.086405 1.106214 1.107974 1.125209 1.133296 1.148304 1.169852 1.180531 1.198105 1.203369 1.219428 1.231436 1.266271 1.299385 1.308682 1.353355 1.371776 1.406905 1.413353 1.447956 1.497284 1.517375 1.667926 1.690624 1.766774 1.795456 1.817709 22.310065 22.437713 22.485383 22.496448 22.511396 22.556231 22.587732 22.606664 22.614854 22.649599 22.663885 22.683404 22.707875 22.715316 22.740940 22.757841 22.809745 41.495329 41.542395 41.558638 41.562094 41.595809 29.115944 29.116493 29.116360 29.116957 29.116747 15.955549 15.956746 15.959290 15.958522 15.956632 15.958332 15.956935 15.954431 15.956760 15.956593 15.955416 15.952303 15.954227 15.956318 15.953914 15.953284 15.952931 2.484408 2.538970 2.792009 2.632430 2.483001 1.515465 1.498687 1.479723 1.591124 1.603198 1.595622 1.619631 1.600094 1.624906 1.436783 1.479123 1.733078 1.486645 1.679527 1.675592 1.302365 1.404935 1.528944 1.329585 1.470099 1.280358 1.740921 1.411768 1.173179 1.295701 1.367965 1.484318 1.323319 1.251026 1.375494 1.481070 1.525532 1.406206 1.583733 1.400694 1.419597 1.383500 1.537902 1.558374 1.740372 1.363243 1.500211 1.607386 1.678809 1.661180 2.073892 2.175009 1.668805 2.048628 2.383553 2.221240 1.230642 2.046091 2.016130 2.225890 2.040274 1.468736 1.708378 2.022099 1.904920 1.547783 1.332529 1.517267 1.220824 1.187003 1.578537 1.390963 1.416198 1.300163 1.417481 1.569600 1.477810 1.414184 1.363725 1.475227 1.324752 1.417706 1.315826 1.420831 1.443861 1.223715 1.376971 1.582483 1.561639 1.505773 1.407693 1.809635 1.511471 1.446342 1.731378 1.381066 1.267651 1.486815 1.513168 1.184687 1.641023 1.596985 1.689676 1.771668 1.951338 1.728815 2.168497 1.764505 1.478214 1.352046 2.118463 1.654232 1.690632 1.865011 1.543302 1.783232 1.673801 1.772109 2.047987 1.950511 1.939400 2.037490 2.245668 2.077299 1.769264 1.839367 2.098564 1.952712 1.978309 2.080404 2.021254 2.540417 2.187777 1.885532 1.864799 2.075783 2.156951 2.240427 2.431653 2.209492 2.638770 1.940476 2.266095 2.364597 2.113920 2.072984 1.902863 2.085167 2.691337 2.330943 2.857275 2.484582 2.391447 2.294448 1.902360 2.262707 2.414237 2.409158 2.464152 2.323300 2.380659 2.572846 2.653234 2.497709 2.578501 2.683265 2.436174 2.854928 2.832561 2.633943 2.564970 2.681140 2.696624 2.859473 2.847445 2.825725 2.854646 2.935622 2.884217 2.833630 2.841325 2.910559 2.813361 2.980099 2.674373 2.667627 2.881878 2.682124 2.696323 2.982562 2.820591 2.945597 2.745362 2.737949 2.917079 2.786388 2.791900 2.906860 2.975105 2.833460 2.800646 2.817258 3.063077 2.853516 3.384578 2.853346 3.448737 2.955994 3.109698 3.124349 3.082391 5.147169 5.089056 5.386638 5.394544 5.252260 57.411325 57.408756 57.399274 57.398216 57.390918 57.410577 57.407543 57.412366 57.405376 57.412168 57.371418 57.392042 57.386679 57.408175 57.399255 57.401963 57.388397 105.847740 105.844071 105.839784 105.840170 105.843738 1.029664948350D+03 PT7407.700S 2018-04-12T18:16:24.000+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 O O O O O 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 H H H H H -0.450902 -0.315691 -0.186586 -0.163997 -0.259378 0.240877 0.105256 -0.566555 -0.491424 -0.618728 0.175846 -0.601068 -0.544941 0.334553 0.167907 0.164905 -0.387251 -0.544252 -0.410369 0.328695 -0.509413 -0.538487 0.238915 0.238933 0.252410 0.222788 0.265495 0.275029 0.225682 0.267933 0.251664 0.243162 0.370383 0.279775 0.268484 0.248975 0.254024 0.235069 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13233 0.85941 0.94072 0.93464 1.30004 1.13543 1.00880 0.51078 0.34032 0.29584 1.13237 0.85933 0.94373 0.90131 1.26752 1.10172 1.05268 0.48495 0.34288 0.24305 1.13253 0.85913 0.97644 0.85701 1.01230 1.13875 1.22784 0.37397 0.25898 0.38145 1.13255 0.85913 0.97932 0.86011 1.30158 1.06945 0.99245 0.40644 0.24986 0.34436 1.13233 0.85936 0.94518 0.90200 0.98339 1.27598 1.16954 0.18961 0.45380 0.35648 1.17435 0.81380 0.71651 0.60431 0.87586 0.83044 0.87865 -0.00576 -0.07651 -0.00951 1.17447 0.81366 0.72409 0.66795 0.88329 0.88265 0.73382 -0.00482 0.04949 -0.00420 1.17426 0.81415 0.71655 0.68762 0.87594 0.93288 0.85933 0.12303 0.25057 0.12197 1.17429 0.81410 0.72059 0.67459 0.84561 0.87137 0.94118 0.09899 0.11780 0.21677 1.17426 0.81395 0.72647 0.67882 0.88060 0.87520 0.93291 0.14166 0.11516 0.27529 1.17432 0.81372 0.74229 0.47212 0.88966 0.82649 0.89218 -0.11346 0.08387 -0.00367 1.17422 0.81415 0.71810 0.68007 0.86233 0.92782 0.89559 0.12115 0.21253 0.17892 1.17425 0.81414 0.72514 0.65268 0.91819 0.86139 0.90619 0.21424 0.07231 0.19202 1.17439 0.81379 0.75118 0.43438 0.91657 0.79201 0.87152 -0.15505 0.11906 -0.03070 1.17469 0.81366 0.80298 0.30342 0.70856 0.92744 0.77762 0.17692 0.05954 0.05424 1.17470 0.81383 0.79683 0.34184 0.90786 0.83623 0.68206 0.07042 0.04558 0.12852 1.17437 0.81394 0.74925 0.57060 0.91625 0.79145 0.90847 0.03671 0.23657 0.19522 1.17429 0.81399 0.74259 0.58951 0.91904 0.82894 0.89610 0.10156 0.24755 0.21213 1.17430 0.81409 0.74246 0.55485 0.92388 0.82708 0.89043 0.07065 0.24106 0.14661 1.17447 0.81397 0.77538 0.32797 0.76287 0.83535 0.92917 -0.04613 0.13988 -0.03215 1.17438 0.81430 0.75221 0.67528 0.98493 0.71824 0.92094 0.19976 0.07446 0.17668 1.17435 0.81432 0.74832 0.68631 0.85772 0.94170 0.83536 0.16610 0.18128 0.13081 0.51805 0.24706 0.51135 0.24259 0.51091 0.24391 0.51272 0.26274 0.50846 0.23502 0.50593 0.21826 0.51224 0.26077 0.50978 0.22770 0.50840 0.23962 0.50804 0.25782 0.46953 0.16379 0.51214 0.20851 0.51204 0.22933 0.51560 0.24207 0.50927 0.24191 0.51246 0.25336 0.50921 0.23928 0.51190 0.26837 0.51169 0.26615 0.51307 0.24213 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 O O O O O 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 H H H H H -0.458309 -0.329543 -0.218406 -0.195238 -0.267673 0.197852 0.079602 -0.556278 -0.475274 -0.614324 0.222472 -0.584880 -0.530568 0.312851 0.200935 0.202121 -0.392815 -0.525702 -0.385402 0.319223 -0.491180 -0.536277 0.234883 0.246066 0.245176 0.224540 0.256521 0.275811 0.226988 0.262524 0.251974 0.234140 0.366681 0.279352 0.258627 0.242336 0.248822 0.234181 0.251508 0.219727 0.222158 0.244798 0.00000 8.83028939e-01 1.45532517e+00 -2.89480872e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2444 3.6991 -0.7358 4.3888 -120.3620 -144.3034 -119.4611 -16.8513 -10.4741 -11.7894 7.6802 -16.2613 8.5811 -16.8513 -10.4741 -11.7894 117.1252 66.5041 -40.0971 62.4685 23.1458 -52.4899 12.6665 8.4288 -41.2722 31.7600 -4757.4773 -2394.6221 -1126.3832 -363.1301 -73.3290 -381.1274 -69.9964 221.7167 22.0875 -1459.4377 -1047.1565 -510.4640 -6.7722 112.7859 -59.7104 0 -1034.6193376 4.108E-9 2.179E-5 5.7100152,-12.0898421,6.3798269,-12.5285307,-7.7872266,-8.7650965 C01 [X(C17H20O5)] 0.8830289 1.4553252 -0.2894809 @ -0.000039463 0.000009538 -0.000090947 0.000002731 -0.000039664 0.000002865 0.000003254 -0.000014807 -0.000005736 0.000001449 0.000025755 -0.000002202 0.000002877 0.000008329 -0.000009001 0.000008691 -0.000042568 -0.000054990 0.000023204 0.000060121 0.000136063 0.000016208 0.000001438 0.000032531 -0.000019301 -0.000032102 0.000009414 -0.000003382 -0.000007821 -0.000022409 0.000003055 -0.000012862 -0.000038906 -0.000010003 -0.000010363 -0.000006459 0.000006687 0.000054157 -0.000014826 -0.000007326 0.000006735 0.000019543 -0.000004294 0.000044175 -0.000009058 0.000006491 -0.000066038 -0.000002498 -0.000005372 0.000004320 -0.000002546 -0.000006089 0.000004682 0.000012414 0.000013680 0.000006952 0.000004941 0.000003347 -0.000009967 -0.000000507 0.000003050 0.000021032 0.000010700 -0.000013881 -0.000000084 0.000011723 -0.000007939 -0.000003824 -0.000000590 -0.000002374 -0.000003892 -0.000005133 0.000001849 0.000005639 0.000003277 0.000001266 0.000004295 0.000000304 0.000001214 0.000000888 -0.000007640 0.000006560 0.000004370 -0.000003903 0.000000188 -0.000002215 0.000000447 -0.000001345 -0.000001103 0.000002296 -0.000002653 -0.000009773 -0.000004991 -0.000003616 -0.000012241 -0.000004645 0.000006158 -0.000023284 0.000032362 0.000001331 0.000000517 0.000001699 0.000003189 -0.000002686 0.000001189 0.000010663 0.000007179 -0.000002843 -0.000002284 0.000004304 -0.000000531 -0.000001158 0.000004292 0.000001199 -0.000001471 0.000005471 0.000004463 0.000001693 0.000007702 -0.000000188 0.000000359 0.000000284 -0.000000012 0.000002758 0.000003122 0.000003129 284.1788999999998 AuxInfo=1/0/N:22,21,19,17,12,13,8,9,18,10,14,16,20,11,15,6,7,4,3,1,5,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42OOO1O1OCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s7;s7;s8;s9;s11s12;s2s3s6;s4s10s13;s11;s14;s17;s5s18s19;s2;s5;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s1;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000290089 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:22,21,19,17,12,13,8,9,18,10,14,16,20,11,15,6,7,4,3,1,5,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42OOO1O1OCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s7;s7;s8;s9;s11s12;s2s3s6;s4s10s13;s11;s14;s17;s5s18s19;s2;s5;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s1;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1777.inp" -scrdir="/scratch/" chk=000290089-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290089 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 16 16 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000430 0.000096 0.085381 0.020441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.409028e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1914.9566838226 260 608 260 81 81 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 0 284.1788999999998 AuxInfo=1/0/N:22,21,19,17,12,13,8,9,18,10,14,16,20,11,15,6,7,4,3,1,5,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42OOO1O1OCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s7;s7;s8;s9;s11s12;s2s3s6;s4s10s13;s11;s14;s17;s5s18s19;s2;s5;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s1;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.647771 0.000000 4.321313 2.313158 0.000000 3.710757 5.845940 6.647042 0.000000 6.484676 6.710089 6.955119 8.775181 0.000000 2.520362 2.472056 2.485569 4.238207 6.519993 0.000000 1.473849 2.869885 3.742935 3.656768 5.771965 1.576867 0.000000 3.863242 3.733558 2.821872 4.882216 6.247702 1.555377 2.545424 0.000000 2.972018 3.155997 3.266280 3.645416 8.039761 1.565561 2.567887 2.593310 0.000000 2.356890 4.341835 5.028789 2.438517 6.411443 2.585449 1.556149 3.096484 2.997724 0.000000 2.490923 3.342374 4.036857 4.907512 4.238363 2.557381 1.535223 2.936818 3.930825 2.526814 0.000000 4.395690 4.069805 3.127498 5.972078 4.908824 2.576732 3.044274 1.547527 3.972965 3.791226 2.584446 0.000000 3.508214 4.538781 4.687257 2.439711 8.534307 2.592986 3.024389 3.154993 1.548060 2.592676 4.436385 4.590931 0.000000 3.782519 3.921995 3.820803 5.850800 3.698410 2.921587 2.586518 2.583953 4.447684 3.436012 1.426332 1.528115 5.012750 0.000000 3.073339 1.408359 1.249336 5.604324 6.582864 1.543929 2.610833 2.489642 2.478687 3.973953 3.123373 2.984587 3.893565 3.310111 0.000000 2.946616 4.816626 5.436692 1.258100 7.922715 3.005587 2.582574 3.641547 2.565323 1.527513 3.909362 4.768380 1.528093 4.753866 4.425758 0.000000 2.855780 4.047390 5.185685 5.459130 3.755069 3.837539 2.542282 4.348965 5.077834 3.267688 1.413777 3.867803 5.499348 2.449662 4.233837 4.692020 0.000000 4.905399 4.963285 4.851228 7.052342 2.381897 4.316570 3.868543 3.882394 5.854700 4.617623 2.446550 2.532197 6.397811 1.411710 4.501879 6.031733 2.802559 0.000000 4.246643 5.074982 5.996644 6.740506 2.499606 4.995717 3.856293 5.239554 6.356761 4.508807 2.467250 4.380054 6.795473 2.852853 5.231161 5.994077 1.410045 2.451759 0.000000 5.100677 5.466153 5.847907 7.443449 1.404843 5.182098 4.370521 5.042291 6.678982 5.062349 2.837200 3.846091 7.174505 2.461179 5.337170 6.564448 2.433352 1.413736 1.417552 0.000000 4.004330 1.486468 2.716571 7.287877 7.250550 3.840161 4.319375 4.912846 4.441177 5.818014 4.544320 5.043673 5.908132 4.929942 2.456612 6.283399 5.075446 5.737093 5.872639 6.170067 0.000000 7.122630 7.557005 8.119346 9.464136 1.464735 7.586187 6.641718 7.491649 9.055542 7.215738 5.145371 6.245727 9.508324 4.911975 7.642003 8.737559 4.297917 3.722180 2.889473 2.452852 8.037223 0.000000 4.132832 4.591164 3.894455 4.293510 6.557725 2.180788 2.761987 1.103826 2.835781 2.706017 3.264046 2.184224 2.806806 3.026096 3.454930 3.140217 4.599067 4.266227 5.508266 5.362056 5.878051 7.763983 0.000000 4.686692 4.093731 2.602311 5.545937 7.068029 2.183621 3.508242 1.104689 2.792246 4.062537 3.968922 2.176973 3.474585 3.493958 2.707907 4.327322 5.380995 4.687811 6.234343 5.936691 5.083960 8.371291 1.778153 0.000000 2.633585 2.836883 3.591819 3.758403 8.400002 2.184609 2.815746 3.530493 1.104963 3.383037 4.235391 4.752975 2.170091 4.990355 2.671889 2.883436 5.174076 6.359180 6.513675 7.017979 4.048059 9.298363 3.848879 3.776012 0.000000 3.993565 3.564710 3.054687 4.536041 8.664543 2.193410 3.527325 2.810004 1.106378 4.003105 4.739331 4.235117 2.184589 5.009827 2.683238 3.507732 5.973317 6.390950 7.180235 7.352950 4.613119 9.769253 3.162325 2.554519 1.788996 0.000000 3.339197 4.989997 5.253557 3.012874 6.132184 2.928053 2.199253 2.844436 3.510545 1.106964 2.701853 3.388415 2.984931 3.187511 4.371378 2.154845 3.561382 4.277577 4.578574 4.869519 6.435795 7.042635 2.176952 3.822552 4.147663 4.350737 0.000000 2.490535 4.872031 5.881962 2.567267 6.313796 3.520955 2.166815 4.108152 3.945138 1.103000 2.787835 4.576157 3.503558 3.895639 4.757905 2.152635 3.026117 4.868201 4.220688 5.008984 6.304135 6.914900 3.734790 5.118765 4.122146 5.002421 1.779675 0.000000 5.323127 5.174202 4.071713 6.426109 4.988400 3.506500 3.898448 2.181503 4.759380 4.323199 3.366029 1.106690 5.135288 2.166479 4.049417 5.283284 4.540747 2.751127 4.862982 4.119848 6.127756 6.383402 2.400864 2.621258 5.643233 4.954262 3.656553 5.079958 0.000000 4.898953 3.932419 2.579006 6.847036 5.105742 2.998984 3.719162 2.172081 4.367634 4.710966 3.230077 1.107058 5.253576 2.152717 2.835216 5.609893 4.424646 2.857944 4.822694 4.174447 4.613564 6.472035 3.057442 2.368475 5.065643 4.439043 4.433659 5.497548 1.768021 0.000000 4.185424 5.189332 5.419219 2.561938 9.602574 3.546844 3.985061 4.184193 2.196769 3.506377 5.457101 5.658359 1.103691 6.098036 4.671210 2.151856 6.443777 7.487435 7.779779 8.231465 6.472931 10.539714 3.848999 4.351426 2.466557 2.571226 3.969810 4.268911 6.197991 6.262690 0.000000 4.328234 5.177305 4.871918 3.005898 8.564911 2.919770 3.516287 2.895822 2.189033 2.958485 4.716594 4.350875 1.109968 5.010900 4.277779 2.140285 5.893385 6.351906 7.078671 7.268279 6.522320 9.635626 2.291127 3.077611 3.086082 2.472535 2.932322 3.951066 4.680730 5.062890 1.779975 0.000000 0.998885 1.814985 3.822194 4.612390 6.502301 2.612939 2.003945 4.044479 3.159179 3.235128 2.738562 4.466253 4.061688 3.891446 2.615631 3.789188 3.090090 4.954915 4.367707 5.158587 3.058371 7.148026 4.550355 4.746866 2.681531 4.022050 4.127457 3.451348 5.494951 4.747297 4.701852 4.878796 0.000000 2.470734 4.155186 5.680844 5.113520 4.664237 4.160727 2.703589 4.953009 5.150401 3.270756 2.158644 4.739794 5.489697 3.432946 4.594050 4.531013 1.095069 3.897480 2.175603 3.430752 5.201685 4.968935 5.141199 5.979949 5.048388 6.138722 3.831555 2.773317 5.467712 5.308854 6.314936 6.050306 2.799720 0.000000 5.889759 5.682410 5.168464 7.878131 2.551586 4.964523 4.765391 4.250564 6.493287 5.470637 3.447749 2.736786 7.049937 2.183921 5.064741 6.820775 3.898059 1.095785 3.432444 2.159645 6.334336 4.013069 4.643131 4.877691 7.094965 6.890225 4.993678 5.812357 2.624644 2.850596 8.147827 6.866739 5.900479 4.993055 0.000000 4.860816 5.825164 6.957159 7.336963 2.796331 5.955379 4.713513 6.299211 7.243834 5.271469 3.450623 5.473870 7.641114 3.946596 6.154782 6.721524 2.171775 3.452308 1.093885 2.196561 6.526948 2.592818 6.535753 7.304195 7.298752 8.115377 5.415748 4.796766 5.938373 5.893478 8.577173 7.991017 4.975513 2.501383 4.344713 0.000000 4.679569 2.129747 2.676215 7.630284 8.193118 4.165985 4.944554 5.179670 4.480871 6.367654 5.358197 5.498183 6.009228 5.651434 2.736920 6.624152 6.038892 6.541004 6.886971 7.112027 1.101895 9.052384 6.159773 5.127694 4.079863 4.406807 6.968679 6.965332 6.548456 4.989264 6.453221 6.593105 3.789673 6.168184 7.051428 7.587020 0.000000 4.075318 2.062035 3.781368 7.510678 7.552160 4.533105 4.717909 5.751202 5.037212 6.171264 4.944323 5.879159 6.417255 5.543904 3.333494 6.627955 5.206802 6.280276 5.994145 6.491436 1.098787 8.160406 6.643710 6.030099 4.451068 5.340879 6.907954 6.494841 6.976188 5.541650 6.910601 7.153012 3.077216 5.138010 6.974606 6.488988 1.817838 0.000000 4.573259 2.129354 2.721543 7.931935 6.630629 4.190251 4.651480 4.989602 5.070946 6.200674 4.530555 4.797021 6.523440 4.655311 2.748992 6.859772 5.028019 5.244833 5.589246 5.686707 1.101957 7.453044 6.019441 5.154652 4.862972 5.208544 6.679639 6.685135 5.827222 4.202111 7.202040 7.012389 3.674201 5.340917 5.723100 6.257890 1.800573 1.817150 0.000000 6.931303 7.233986 8.014950 9.596779 2.134635 7.613332 6.653813 7.718384 9.056468 7.382359 5.208593 6.539982 9.626150 5.155019 7.509690 8.871939 4.231577 4.099706 2.878017 2.782005 7.574976 1.107627 8.094590 8.589081 9.176556 9.782529 7.369098 7.053122 6.846685 6.674007 10.621132 9.867231 6.842459 4.768851 4.518833 2.381819 8.623799 7.578353 6.992800 0.000000 7.058076 7.874988 8.570183 9.087584 2.133898 7.718565 6.611917 7.655598 9.113246 6.969362 5.190232 6.529125 9.400958 5.135359 7.967360 8.482026 4.218656 4.084275 2.873379 2.772815 8.507401 1.107477 7.787536 8.612091 9.350030 9.907831 6.785322 6.532469 6.631935 6.923806 10.407045 9.536925 7.221922 4.760818 4.505360 2.390556 9.537801 8.588584 8.039808 1.809014 0.000000 8.182256 8.485355 8.888068 10.476512 2.048205 8.502602 7.640863 8.290871 10.002379 8.206906 6.123558 6.953762 10.465087 5.731184 8.513770 9.732901 5.363489 4.429788 3.962119 3.329403 8.887167 1.099887 8.566456 9.115492 10.289412 10.666928 7.958108 7.939717 6.979847 7.108203 11.514859 10.530351 8.185213 6.064938 4.478854 3.686645 9.878122 9.042610 8.220043 1.804600 1.804859 0.000000 C17H20O5 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 0 284.1788999999998 AuxInfo=1/0/N:22,21,19,17,12,13,8,9,18,10,14,16,20,11,15,6,7,4,3,1,5,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42OOO1O1OCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s7;s7;s8;s9;s11s12;s2s3s6;s4s10s13;s11;s14;s17;s5s18s19;s2;s5;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s1;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4221562 0.2034819 0.1730387 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= 14878 NPrTT= 75988 LenC2= 13301 LenP2D= 42783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.44D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1034.20341158105 -1034.11889322436 0.084518356682 -1034.44679351250 -0.327900288132 -1034.46539941256 -0.018605900061 -1034.60949494881 -0.144095536253 -1034.61718578450 -0.007690835692 -1034.61874227120 -0.001556486702 -1034.61903438510 -0.000292113894 -1034.61906271614 -0.000028331046 -1034.61906485378 -0.000002137633 -1034.61925515901 -0.000190305230 -1034.61925566785 -0.000000508845 -1034.61925558763 0.000000080220 -1034.61925576029 -0.000000172656 -1034.61925577171 -0.000000011423 -1034.61925577248 -0.000000000767 -1034.61925577269 -0.000000000213 -1034.61925577266 0.000000000035 -1034.61925577266 -0.000000000009 -1034.61925577 19 1.029665312871e+03 -6.246284479467e+03 2.267043227000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541441. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 3.52D+02 9.35D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 9.56D+01 2.14D+00. 126 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 4.41D-01 6.19D-02. 126 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 2.09D-04 1.11D-03. 87 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 2.81D-08 1.07D-05. 7 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.45D-12 8.64D-08. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.51D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 601 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.437 5.489 167.985 -5.721 13.434 171.475 385.441 16.911 287.157 3.335 62.536 354.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4867.600S 2018-04-12T18:36:50.000+02:00 -18.83155 -18.79313 -18.77912 -18.74969 -18.74932 -10.04539 -9.98553 -9.97562 -9.96736 -9.96463 -9.95243 -9.94552 -9.91904 -9.91598 -9.90967 -9.90899 -9.90698 -9.90593 -9.90497 -9.90398 -9.90291 -9.89960 -1.02802 -0.96834 -0.95075 -0.94540 -0.92562 -0.79380 -0.76956 -0.72093 -0.70704 -0.69585 -0.67726 -0.67084 -0.64922 -0.63117 -0.58197 -0.57309 -0.56255 -0.54219 -0.52379 -0.50586 -0.48464 -0.47863 -0.46561 -0.44492 -0.44341 -0.43640 -0.43110 -0.41772 -0.41384 -0.41220 -0.40327 -0.39783 -0.39661 -0.38405 -0.37784 -0.37487 -0.37180 -0.36422 -0.36117 -0.35042 -0.34225 -0.33987 -0.33530 -0.32929 -0.32513 -0.32231 -0.31484 -0.30547 -0.28924 -0.28869 -0.28103 -0.27963 -0.27085 -0.26340 -0.24547 -0.22238 -0.21950 -0.19714 -0.18662 -0.06782 -0.06053 -0.03807 -0.02693 0.01794 0.04270 0.06675 0.06803 0.07690 0.08611 0.08942 0.08961 0.10249 0.11268 0.12242 0.12421 0.12505 0.12960 0.13388 0.14067 0.14641 0.15169 0.15252 0.15720 0.15905 0.16467 0.16645 0.16798 0.17376 0.17741 0.18151 0.18537 0.19116 0.19848 0.19987 0.20686 0.21317 0.21963 0.22366 0.22870 0.23056 0.23861 0.24645 0.24932 0.25818 0.26616 0.27605 0.27697 0.28480 0.28993 0.29188 0.29633 0.30555 0.31628 0.32039 0.32415 0.33042 0.34420 0.34728 0.35367 0.36216 0.36530 0.37462 0.38294 0.38903 0.39465 0.40089 0.40474 0.40854 0.42316 0.42851 0.43081 0.43439 0.44346 0.45705 0.46264 0.47192 0.48063 0.48188 0.49661 0.50551 0.51448 0.51855 0.52698 0.54628 0.55401 0.55866 0.56874 0.58659 0.59222 0.60148 0.62766 0.63455 0.64194 0.66113 0.67721 0.69601 0.71573 0.72531 0.73683 0.74198 0.76399 0.77977 0.78739 0.80199 0.80790 0.81255 0.82821 0.84284 0.86031 0.87492 0.88071 0.88360 0.88936 0.91744 0.93601 0.94014 0.95595 0.96076 0.96855 0.99698 1.00080 1.01962 1.02719 1.03687 1.04124 1.04697 1.05490 1.06449 1.07616 1.08643 1.10623 1.10799 1.12522 1.13328 1.14830 1.16987 1.18052 1.19811 1.20339 1.21944 1.23144 1.26627 1.29939 1.30867 1.35333 1.37180 1.40687 1.41335 1.44796 1.49729 1.51737 1.66792 1.69061 1.76673 1.79549 1.81772 22.31006 22.43771 22.48539 22.49645 22.51140 22.55623 22.58773 22.60667 22.61487 22.64961 22.66389 22.68342 22.70789 22.71532 22.74094 22.75784 22.80974 41.49532 41.54240 41.55863 41.56210 41.59582 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 O O O O O 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 H H H H H -0.458321 -0.329467 -0.218346 -0.195291 -0.267723 0.197568 0.080088 -0.555998 -0.474894 -0.614325 0.222308 -0.585058 -0.530710 0.312686 0.200502 0.202242 -0.392578 -0.525763 -0.385406 0.319372 -0.491106 -0.536277 0.234831 0.245940 0.245154 0.224519 0.256507 0.275788 0.227013 0.262583 0.251947 0.234160 0.366652 0.279292 0.258644 0.242324 0.248791 0.234182 0.251503 0.219712 0.222155 0.244800 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 O O O O O C C C C C C C C C C C C C C C C C -0.091669 -0.329467 -0.218346 -0.195291 -0.267723 0.197568 0.080088 -0.075227 -0.005220 -0.082031 0.222308 -0.095463 -0.044603 0.312686 0.200502 0.202242 -0.113286 -0.267119 -0.143082 0.319372 0.243370 0.150389 0.00000 1.02887054e+00 1.38539763e+00 -6.79669450e-02 2.45436908e+02 5.48901463e+00 1.67985302e+02 -5.72061974e+00 1.34343492e+01 1.71474990e+02 -11.8926 -4.5316 -0.0005 -0.0003 0.0005 3.2181 31.7968 35.9116 54.8607 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 31.6540 35.7986 54.8448 76.6451 87.0695 95.9846 116.7798 126.4076 170.4408 177.4993 181.2960 190.2521 219.7965 233.0279 248.0708 270.0906 290.1349 299.9243 307.7173 328.4410 350.6432 358.6107 385.0915 421.9433 428.3447 451.7661 471.5105 491.1869 510.0205 527.2419 548.2853 576.1301 590.7568 605.0368 630.5478 649.4363 697.3164 707.9503 728.7736 737.2671 758.5798 780.6952 817.7199 828.5488 848.7318 865.4051 873.8781 889.8690 937.5036 940.2603 961.1099 968.4739 977.0748 994.1424 1002.8525 1031.8274 1048.5738 1072.0779 1082.7901 1105.6791 1112.2494 1113.1890 1128.5176 1143.1775 1146.4402 1149.6220 1163.1640 1176.9179 1197.8213 1210.8384 1213.9619 1236.0228 1238.8099 1250.5656 1264.1719 1279.3810 1292.6140 1318.5906 1329.6949 1337.7362 1347.4199 1360.5576 1380.3197 1420.8398 1422.5553 1424.7877 1437.0768 1450.2678 1450.7870 1459.7933 1462.7794 1465.3421 1466.7881 1472.0990 1474.6159 1490.7974 1576.8057 1623.1086 1633.0982 1637.6056 2959.1891 2975.4820 2986.6872 2999.5385 3000.8650 3013.2953 3016.3557 3033.1823 3046.4723 3060.3455 3072.4199 3073.7448 3084.3205 3121.2959 3124.6892 3140.8317 3143.0231 3155.1140 3165.2559 3416.8576 4.5076 5.1430 7.0916 3.1091 3.7705 1.2689 3.6365 3.2545 4.1212 3.5870 3.3653 4.2519 3.3497 1.4927 2.0975 2.7938 5.1895 4.9863 4.3083 2.7458 4.0067 7.1512 4.3004 4.0750 1.9061 3.0812 3.6683 4.5734 4.4026 3.6569 5.1388 3.0947 2.7049 1.7724 2.1738 3.7016 7.1093 5.0132 2.9534 3.0750 3.0548 3.2861 1.5556 2.1532 2.1426 3.9945 2.8681 1.6142 2.3270 4.2290 1.3636 3.3008 2.5952 2.5912 4.1584 2.8805 2.3362 3.5274 2.7365 2.8544 1.2603 1.2819 2.1365 1.5105 1.7630 1.5529 1.7214 1.5792 1.4229 2.1499 1.6377 1.8029 2.2217 2.5822 1.6795 1.4821 1.6411 1.3108 1.4354 1.3877 1.4202 1.4249 7.3614 1.1728 2.3054 1.2552 1.2617 1.0796 1.0507 1.0857 1.1515 1.0511 1.0502 1.1150 1.0731 2.2664 7.2019 6.9446 9.4444 9.8484 1.0330 1.0652 1.0602 1.0601 1.0635 1.0287 1.0645 1.0958 1.1038 1.0999 1.0986 1.1011 1.0967 1.1053 1.0993 1.0910 1.0881 1.1058 1.0954 1.0644 0.0027 0.0039 0.0126 0.0108 0.0168 0.0069 0.0292 0.0306 0.0705 0.0666 0.0652 0.0907 0.0953 0.0478 0.0761 0.1201 0.2574 0.2643 0.2404 0.1745 0.2902 0.5418 0.3757 0.4274 0.2061 0.3705 0.4805 0.6501 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