Gaussian 09 GINC-KIMIK2025 CBGUSER 000191272 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:19,14,11,15,17,12,18,16,10,13,8,7,9,5,6,4,2,3,1/CRV:4.3,6.3,8.3,11.3,13.3,18.1/rA:41OOO1CCCCC3C3CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s5;s3s4;s7;s4;s6;s10;s6;s8s12;s8s13;s9;s1s17;s13;s5;s7;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s16;s15;s17;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29604.inp" -scrdir="/scratch/" chk=000191272.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 000191272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 19 19 19 6 18 7 41 9 5 6 9 11 7 8 20 12 14 10 21 15 16 17 13 22 23 24 25 26 15 27 16 19 28 29 30 31 33 32 18 34 35 36 37 38 39 40 1.4511 1.4369 1.4227 0.9977 1.2116 1.5552 1.5758 1.5426 1.5307 1.5524 1.514 1.1283 1.5133 1.5295 1.5381 1.1174 1.4735 1.342 1.5152 1.5395 1.1075 1.1051 1.0952 1.098 1.1023 1.338 1.0885 1.5049 1.5328 1.1248 1.095 1.0978 1.0984 1.0922 1.0895 1.5259 1.1096 1.1109 1.1048 1.106 1.0956 1.0957 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 6 7 5 5 5 6 6 9 4 4 4 7 7 8 1 1 1 4 4 12 2 2 2 5 5 10 5 5 15 3 3 4 7 7 7 13 13 22 4 4 4 24 24 25 6 6 15 10 10 10 16 16 19 6 6 6 29 29 30 8 8 12 8 8 13 9 9 9 18 18 34 1 1 1 17 17 36 13 13 13 38 38 39 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 41 6 9 11 9 11 11 7 8 20 8 20 20 4 12 14 12 14 14 5 10 21 10 21 21 15 16 16 4 17 17 13 22 23 22 23 23 24 25 26 25 26 26 15 27 27 16 19 28 19 28 28 29 30 31 30 31 31 12 33 33 13 32 32 18 34 35 34 35 35 17 36 37 36 37 37 38 39 40 39 40 40 115.6266 111.0002 106.7967 112.7794 111.3516 107.9824 111.3675 106.5774 114.4845 110.0301 106.5681 114.1586 105.0153 105.7794 109.8445 110.0699 101.5697 110.5579 113.8461 110.6001 113.7981 109.984 101.486 111.4429 109.6152 110.0649 115.2072 123.461 121.3133 124.5886 119.76 115.6357 111.9181 108.7373 109.8653 109.6508 110.1899 106.3114 111.8659 111.22 110.9053 107.1047 106.9242 108.6237 122.896 114.4397 122.6525 111.0593 110.6793 108.2083 111.1882 107.0977 108.4589 111.6992 110.8747 110.7934 108.1226 108.7317 106.4311 122.74 116.1154 121.1432 123.2641 121.5379 115.1764 111.4651 109.9571 108.5037 110.7661 110.5595 105.392 110.9885 109.4173 102.0236 111.707 112.3912 109.8845 111.4561 111.714 111.2452 107.4765 107.2596 107.4589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D132 18 18 18 6 6 6 41 41 41 6 6 6 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 6 6 11 11 5 5 5 6 6 6 9 9 9 4 4 4 8 8 8 20 20 20 4 4 7 7 20 20 1 1 4 4 14 14 1 1 1 4 4 4 12 12 12 2 2 2 5 5 5 21 21 21 5 5 16 16 5 5 15 15 3 3 3 4 4 4 7 7 7 22 22 22 23 23 23 6 6 27 27 10 10 19 19 28 28 10 10 10 16 16 16 28 28 28 9 9 9 34 34 34 35 35 35 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 6 6 6 18 18 18 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 4 12 14 17 36 37 5 10 21 7 8 20 7 8 20 7 8 20 1 12 14 1 12 14 1 12 14 3 17 3 17 3 17 24 25 26 24 25 26 24 25 26 2 10 21 2 10 21 2 10 21 15 16 15 16 15 16 15 27 15 27 15 27 29 30 31 29 30 31 29 30 31 13 22 23 13 22 23 13 22 23 12 33 12 33 13 32 13 32 18 34 35 18 34 35 16 19 28 16 19 28 16 19 28 8 33 8 33 8 32 8 32 8 32 38 39 40 38 39 40 38 39 40 1 36 37 1 36 37 1 36 37 -61.1465 60.8127 178.0163 58.9301 -64.7986 178.8547 55.1812 -70.6586 172.8272 166.899 -62.9594 51.2731 -74.6424 55.4992 169.7317 45.1206 175.2623 -70.5052 174.1961 52.5281 -72.6848 52.6499 -69.018 165.769 -64.0356 174.2964 49.0835 14.6509 -166.7996 132.4144 -49.0361 -107.8304 70.7191 47.6884 167.4101 -71.5906 -71.3974 48.3243 169.3236 171.0634 -69.2149 51.7844 37.6338 162.6988 -75.2093 -90.4457 34.6193 156.7112 154.1572 -80.7778 41.3141 42.68 -138.8733 172.9958 -8.5576 -72.0548 106.3918 -144.954 36.2666 -23.4192 157.8015 103.6113 -75.168 169.5464 -69.7867 48.1593 51.5551 172.222 -69.8321 -73.6354 47.0315 164.9774 70.9229 -50.3596 -166.3295 -56.2431 -177.5256 66.5045 -178.0749 60.6426 -55.3273 -11.0837 169.3455 170.4332 -9.1376 3.1012 -178.6691 -178.5439 -0.3142 -133.3617 -10.1248 104.6655 48.0139 171.2507 -73.959 49.8771 173.8854 -67.4011 170.6308 -65.3609 53.3526 -72.6859 51.3224 170.036 1.3495 -179.1008 -179.9704 -0.4207 -23.7395 157.9276 -147.4577 34.2095 94.2143 -84.1186 174.907 -64.8389 55.2478 -61.1586 59.0955 179.1821 56.3455 176.5996 -63.3137 -49.4191 72.9904 -162.9576 -172.1937 -49.7842 74.2679 71.3578 -166.2327 -42.1807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 11758 LenP2D= 38888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.25D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00325 0.00362 0.00382 0.00535 0.00592 0.00754 0.01057 0.01189 0.01245 0.01480 0.01496 0.01782 0.02078 0.02340 0.02695 0.03077 0.03416 0.03619 0.03940 0.04321 0.04419 0.04545 0.04784 0.04944 0.05068 0.05149 0.05424 0.05476 0.05533 0.05551 0.05561 0.05674 0.05798 0.05876 0.06027 0.06313 0.06334 0.06484 0.06997 0.07356 0.08021 0.08089 0.08784 0.09046 0.09293 0.09678 0.10799 0.11534 0.12063 0.13406 0.13902 0.14864 0.14908 0.15924 0.15963 0.15985 0.15996 0.15997 0.16000 0.16000 0.16007 0.16022 0.16035 0.16127 0.16797 0.18624 0.19210 0.19706 0.19915 0.20741 0.22218 0.22514 0.23884 0.25921 0.26436 0.27014 0.27582 0.28149 0.28410 0.29066 0.29093 0.29181 0.29456 0.29736 0.30766 0.30917 0.31036 0.31092 0.31786 0.32529 0.32669 0.32909 0.33037 0.33131 0.33209 0.33418 0.33662 0.33875 0.33890 0.33932 0.34043 0.34153 0.34179 0.34217 0.34269 0.34552 0.34836 0.34965 0.36305 0.38191 0.42140 0.48656 0.51633 0.54066 0.54950 0.90210 RFO step: Lambda=-1.76450115D-07. 1 2 0.00102647 0.00000063 0.00000057 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D132 2.82683 2.76794 2.76813 1.89832 2.39369 2.97717 3.02421 2.92975 2.94002 2.94981 2.89242 2.10064 2.87836 2.91477 2.92472 2.09268 2.76887 2.58550 2.87449 2.92579 2.08869 2.09820 2.08760 2.08544 2.08589 2.58507 2.07569 2.86331 2.92362 2.10386 2.08260 2.08495 2.08453 2.07589 2.08097 2.91893 2.08531 2.09339 2.09508 2.08268 2.09062 2.09081 2.08909 1.98107 1.89606 1.87320 1.96832 1.93698 1.86971 1.94027 1.87508 2.04931 1.93612 1.81748 1.98107 1.80539 1.84944 1.92716 1.91380 1.77522 1.90441 1.99521 1.94415 2.01246 1.91138 1.83521 1.91013 1.89128 1.89949 2.01692 2.13920 2.12512 2.14985 2.08417 2.04852 1.94767 1.88746 1.91756 1.91837 1.91028 1.88122 1.92299 1.93663 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-0.00083 -0.00089 -0.00093 0.00039 0.00024 0.00016 0.00001 0.00081 0.00085 0.00099 0.00102 0.00112 0.00116 -0.00010 -0.00007 -0.00012 -0.00010 -0.00008 -0.00013 -0.00025 -0.00023 -0.00028 0.00074 0.00067 0.00071 0.00052 0.00045 0.00049 0.00065 0.00058 0.00062 2.82669 2.76794 2.76794 1.89852 2.39368 2.97729 3.02437 2.92978 2.94011 2.95000 2.89232 2.10067 2.87826 2.91496 2.92479 2.09275 2.76889 2.58553 2.87449 2.92562 2.08867 2.09824 2.08757 2.08538 2.08583 2.58508 2.07565 2.86320 2.92373 2.10387 2.08258 2.08492 2.08450 2.07587 2.08095 2.91868 2.08526 2.09345 2.09506 2.08268 2.09056 2.09075 2.08904 1.98129 1.89596 1.87336 1.96856 1.93687 1.86967 1.93992 1.87517 2.04958 1.93621 1.81752 1.98095 1.80507 1.84943 1.92712 1.91399 1.77509 1.90444 1.99531 1.94402 2.01261 1.91142 1.83506 1.91014 1.89132 1.89938 2.01703 2.13924 2.12496 2.14994 2.08380 2.04880 1.94796 1.88748 1.91749 1.91836 1.91014 1.88113 1.92297 1.93646 1.92833 1.88406 1.88066 1.90997 2.15869 2.01368 2.11037 1.92009 1.95424 1.86902 1.95044 1.88600 1.88049 1.95694 1.89950 1.92772 1.88518 1.90917 1.88339 2.14653 2.04931 2.08670 2.15989 2.07414 2.04916 1.94399 1.89682 1.88600 1.95108 1.89340 1.89074 1.92214 1.93426 1.83703 1.91920 1.94449 1.90547 1.94200 1.93732 1.93143 1.88369 1.88248 1.88472 -1.09092 1.00818 3.06765 1.06579 -1.06177 -3.11957 0.39667 -1.76649 2.47847 2.88688 -1.07827 0.90408 -1.34106 0.97698 2.95933 0.76401 3.08205 -1.21879 3.02378 0.91896 -1.27075 0.90521 -1.19961 2.89386 -1.13844 3.03991 0.85021 0.29197 -2.88852 2.34939 -0.83110 -1.84802 1.25467 0.83155 2.91704 -1.24457 -1.25186 0.83362 2.95520 2.99102 -1.20668 0.91490 0.83634 3.00018 -1.21410 -1.46157 0.70227 2.77117 2.82605 -1.29330 0.77561 0.66130 -2.54648 3.01344 -0.19434 -1.30084 1.77456 -2.50402 0.66970 -0.39117 2.78256 1.82796 -1.28150 3.07410 -1.12465 0.93993 0.99741 3.08185 -1.13676 -1.17133 0.91311 2.97769 1.13978 -0.97242 -3.02131 -1.08229 3.08869 1.03981 3.13701 1.02480 -1.02408 -0.08130 3.02139 3.12589 -0.05461 0.02071 -3.12079 3.09208 -0.04942 -2.33565 -0.17870 1.86947 0.84331 3.00025 -1.23476 0.89582 3.07583 -1.14975 2.98994 -1.11323 0.94438 -1.23053 0.94949 3.00710 -0.05284 3.12847 3.05491 -0.04697 -0.36734 2.77416 -2.54954 0.59197 1.66762 -1.47406 3.10573 -1.07933 1.01308 -1.01434 1.08379 -3.10699 1.05497 -3.13009 -1.03768 -0.89758 1.23889 -2.92924 -3.02335 -0.88689 1.22817 1.17607 -2.97065 -0.85559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000018 0.004554 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.267578e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 19 19 19 6 18 7 41 9 5 6 9 11 7 8 20 12 14 10 21 15 16 17 13 22 23 24 25 26 15 27 16 19 28 29 30 31 33 32 18 34 35 36 37 38 39 40 1.4959 1.4647 1.4648 1.0045 1.2667 1.5755 1.6003 1.5504 1.5558 1.561 1.5306 1.1116 1.5232 1.5424 1.5477 1.1074 1.4652 1.3682 1.5211 1.5483 1.1053 1.1103 1.1047 1.1036 1.1038 1.368 1.0984 1.5152 1.5471 1.1133 1.1021 1.1033 1.1031 1.0985 1.1012 1.5446 1.1035 1.1078 1.1087 1.1021 1.1063 1.1064 1.1055 -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 = 0.0|-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 = 0.0|-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 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 A82 A83 6 7 5 5 5 6 6 9 4 4 4 7 7 8 1 1 1 4 4 12 2 2 2 5 5 10 5 5 15 3 3 4 7 7 7 13 13 22 4 4 4 24 24 25 6 6 15 10 10 10 16 16 19 6 6 6 29 29 30 8 8 12 8 8 13 9 9 9 18 18 34 1 1 1 17 17 36 13 13 13 38 38 39 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 41 6 9 11 9 11 11 7 8 20 8 20 20 4 12 14 12 14 14 5 10 21 10 21 21 15 16 16 4 17 17 13 22 23 22 23 23 24 25 26 25 26 26 15 27 27 16 19 28 19 28 28 29 30 31 30 31 31 12 33 33 13 32 32 18 34 35 34 35 35 17 36 37 36 37 37 38 39 40 39 40 40 113.5068 108.6365 107.3264 112.7765 110.9806 107.1267 111.1691 107.4343 117.4168 110.9314 104.1339 113.5071 103.441 105.965 110.4183 109.6527 101.7127 109.1145 114.3174 111.3919 115.3053 109.5142 105.1496 109.4426 108.3626 108.8326 115.561 122.5669 121.7604 123.1776 119.4142 117.3716 111.593 108.1436 109.8681 109.9143 109.4513 107.7862 110.179 110.9607 110.4835 107.9465 107.7548 109.4253 123.6885 115.3692 120.9167 110.0065 111.9812 107.073 111.7524 108.0646 107.7476 112.1244 108.8298 110.4514 108.0148 109.3862 107.9112 122.9795 117.4182 119.5649 123.7443 118.848 117.4077 111.3663 108.6747 108.078 111.7956 108.4724 108.3403 110.129 110.8274 105.2569 109.9646 111.4038 109.1759 111.268 111.0045 110.666 107.9242 107.8554 107.9851 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 18 18 18 6 6 6 41 41 41 6 6 6 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 6 6 11 11 5 5 5 6 6 6 9 9 9 4 4 4 8 8 8 20 20 20 4 4 7 7 20 20 1 1 4 4 14 14 1 1 1 4 4 4 12 12 12 2 2 2 5 5 5 21 21 21 5 5 16 16 5 5 15 15 3 3 3 4 4 4 7 7 7 22 22 22 23 23 23 6 6 27 27 10 10 19 19 28 28 10 10 10 16 16 16 28 28 28 9 9 9 34 34 34 35 35 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 6 6 6 18 18 18 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 4 12 14 17 36 37 5 10 21 7 8 20 7 8 20 7 8 20 1 12 14 1 12 14 1 12 14 3 17 3 17 3 17 24 25 26 24 25 26 24 25 26 2 10 21 2 10 21 2 10 21 15 16 15 16 15 16 15 27 15 27 15 27 29 30 31 29 30 31 29 30 31 13 22 23 13 22 23 13 22 23 12 33 12 33 13 32 13 32 18 34 35 18 34 35 16 19 28 16 19 28 16 19 28 8 33 8 33 8 32 8 32 8 32 38 39 40 38 39 40 38 39 40 1 36 37 1 36 37 1 36 -62.4984 57.7644 175.7715 61.077 -60.8275 -178.7342 22.8599 -101.0711 142.1365 165.3853 -61.8113 51.7664 -76.8681 55.9353 169.513 43.7317 176.5351 -69.8872 173.2401 52.655 -72.8109 51.875 -68.7102 165.8239 -65.2244 174.1904 48.7246 16.7022 -165.5153 134.5663 -47.6513 -105.9059 71.8765 47.6868 167.1804 -71.2667 -71.6897 47.8039 169.3568 171.3987 -69.1076 52.4452 47.8985 171.8671 -69.5872 -83.7454 40.2232 158.7689 161.9027 -74.1287 44.4169 37.9216 -145.8592 172.6686 -11.1122 -74.496 101.7232 -143.4439 38.3845 -22.3907 159.4377 104.7537 -73.4179 176.1451 -64.4249 53.8667 57.1546 176.5846 -65.1238 -67.1049 52.325 170.6166 65.2746 -55.7353 -173.136 -62.0272 176.9629 59.5622 179.7196 58.7098 -58.6909 -4.6643 173.0982 179.0831 -3.1544 1.197 -178.7958 177.1852 -2.8076 -133.7681 -10.1893 107.18 48.3626 171.9414 -70.6893 51.3737 176.2831 -65.8226 171.3464 -63.7442 54.1501 -70.4568 54.4526 172.3469 -3.0496 179.234 175.0247 -2.6918 -21.0936 158.8992 -146.1343 33.8586 95.4834 -84.5237 177.9509 -61.8366 58.0521 -58.1115 62.1009 -178.0103 60.4596 -179.3279 -59.4391 -51.4697 70.945 -167.8735 -173.255 -50.8403 70.3412 67.3466 -170.2387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:19,14,11,15,17,12,18,16,10,13,8,7,9,5,6,4,2,3,1/CRV:4.3,6.3,8.3,11.3,13.3,18.1/rA:41OOO1CCCCC3C3CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s5;s3s4;s7;s4;s6;s10;s6;s8s12;s8s13;s9;s1s17;s13;s5;s7;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s16;s15;s17;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.300923 0.000000 4.004431 2.557339 0.000000 2.478188 2.908312 2.443281 0.000000 3.802966 2.493300 2.882142 1.555176 0.000000 1.451087 4.448870 3.555257 1.575835 2.513607 0.000000 5.076797 1.422703 3.190344 2.613387 1.552425 3.932842 0.000000 4.234671 3.342422 2.976634 2.514661 1.513959 2.957089 2.574079 0.000000 2.839220 2.944074 1.211618 1.542590 2.579895 2.522653 3.281963 2.981357 0.000000 6.332763 2.425980 4.118843 3.941447 2.553708 5.064368 1.538059 2.859934 4.484884 0.000000 3.014640 3.053556 3.340229 1.530731 2.548565 2.565958 2.963283 3.875560 2.463763 4.483628 0.000000 2.429545 4.996822 3.758470 2.539282 2.862484 1.513255 4.391395 2.468610 3.057090 5.156144 3.893732 0.000000 6.508006 3.055119 3.859371 4.310477 3.002995 5.277676 2.550182 2.506242 4.481683 1.539501 5.240352 4.969386 0.000000 2.309843 5.252993 4.926239 2.602223 3.150003 1.529525 4.460209 3.818825 3.901318 5.534141 2.991640 2.501622 6.022555 0.000000 3.622578 4.587811 3.533996 2.863479 2.522618 2.505876 3.904301 1.473536 3.247944 4.316804 4.353316 1.337977 3.865163 3.433186 0.000000 5.522676 3.558320 3.462706 3.690245 2.516680 4.291019 2.910550 1.342041 3.879577 2.509924 4.945834 3.674897 1.504881 5.130704 2.455180 0.000000 2.442098 4.296720 2.363539 2.588021 3.946839 2.938585 4.730800 4.297627 1.515190 5.993416 3.104427 3.569758 5.965081 4.291850 4.157542 5.256361 0.000000 1.436944 5.390455 3.511329 2.970072 4.338468 2.444200 5.483657 4.528570 2.513209 6.701839 3.641619 2.936075 6.641751 3.669545 3.911732 5.656403 1.525888 0.000000 7.894775 4.464919 5.326796 5.772556 4.374548 6.607137 3.900004 3.717190 5.986148 2.527065 6.699401 6.126868 1.532774 7.227849 4.902645 2.506283 7.451266 8.057809 0.000000 4.005250 3.359548 3.979094 2.166221 1.128349 2.616060 2.142623 2.119981 3.513012 2.920768 2.845816 3.026422 3.603459 2.662518 2.838822 3.110656 4.720753 4.852213 4.756386 0.000000 5.342442 1.976306 4.018654 2.994325 2.196196 4.261077 1.117401 3.489265 3.905311 2.189402 2.801943 4.987211 3.516855 4.472140 4.699625 3.941152 5.214562 5.929067 4.708515 2.345254 0.000000 7.203727 2.600589 4.688940 4.747050 3.503489 6.005357 2.164858 3.917781 5.170939 1.107520 5.052595 6.201802 2.177940 6.461840 5.387109 3.459243 6.655398 7.517380 2.813447 3.878881 2.511548 0.000000 6.613103 3.365635 4.980094 4.356189 2.850717 5.245402 2.177620 3.135848 5.172664 1.105100 4.873884 5.290448 2.183039 5.439126 4.462883 2.870681 6.653390 7.173389 2.708419 2.786592 2.493320 1.770689 0.000000 3.559618 3.504113 4.263919 2.188892 2.724553 2.923868 3.054662 4.171444 3.441827 4.475554 1.095171 4.253932 5.458134 2.788539 4.694378 5.235130 4.140131 4.468312 6.809554 2.593378 2.565469 5.030123 4.639349 0.000000 2.621528 3.993891 3.826960 2.182988 3.501621 2.732268 4.045304 4.687406 2.787153 5.566250 1.098002 4.180994 6.242157 3.116101 4.902086 5.831686 2.850069 3.223265 7.722279 3.754609 3.879707 6.131604 5.957463 1.764189 0.000000 3.941177 2.414066 3.187202 2.182250 2.901320 3.524875 2.752354 4.233377 2.636638 4.271351 1.102256 4.711951 5.095106 4.067042 4.965404 5.085553 3.383518 4.292005 6.560866 3.400090 2.537962 4.624717 4.832706 1.765557 1.787060 0.000000 2.592484 6.052122 4.600948 3.493072 3.945410 2.199468 5.478577 3.472479 3.864961 6.218509 4.736842 1.088469 5.953696 2.926461 2.132245 4.580762 4.029370 3.023775 7.031274 4.019821 6.046635 7.274764 6.308631 5.088697 4.834901 5.616812 0.000000 6.675616 2.785360 3.415606 4.477820 3.451674 5.605330 2.842988 3.034114 4.286723 2.171952 5.350544 5.365250 1.124788 6.544560 4.331440 2.127230 5.712137 6.591298 2.169400 4.279902 3.851122 2.454008 3.092581 5.747856 6.293196 5.034066 6.340318 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3.939919 3.766743 6.237520 2.565895 6.819524 6.173649 1.547112 7.219485 4.933575 2.535128 7.706803 8.249119 0.000000 4.051586 3.409528 3.977244 2.138463 1.111613 2.618446 2.116360 2.124707 3.496280 2.808177 2.823866 3.032873 3.551564 2.693370 2.868437 3.097088 4.724577 4.873194 4.711958 0.000000 5.411333 2.054249 4.030359 2.996623 2.179930 4.280501 1.107401 3.489534 3.933344 2.174445 2.807317 4.986932 3.509141 4.505486 4.696168 3.937080 5.269596 5.994466 4.733943 2.313323 0.000000 7.323304 2.654549 4.943901 4.823194 3.488950 6.036974 2.163887 3.927267 5.386980 1.105288 5.121999 6.206691 2.187358 6.411011 5.381562 3.464294 6.888313 7.690084 2.843976 3.753322 2.473421 0.000000 6.555425 3.418874 5.097930 4.301013 2.770549 5.121230 2.190025 3.076003 5.226276 1.110320 4.822311 5.155048 2.185139 5.242137 4.365351 2.839355 6.696944 7.151185 2.764654 2.596438 2.502269 1.790034 0.000000 3.636038 3.751079 4.307667 2.196955 2.727676 2.941790 3.090089 4.190297 3.473114 4.436457 1.104711 4.264672 5.486347 2.814495 4.714479 5.263690 4.222317 4.570135 6.823419 2.544716 2.553511 4.988918 4.497091 0.000000 2.685410 4.305623 3.896395 2.206065 3.536334 2.759784 4.131737 4.750962 2.827587 5.629975 1.103567 4.211716 6.388719 3.143181 4.945412 5.942852 2.945507 3.343962 7.859155 3.733467 3.892708 6.220064 5.897005 1.785929 0.000000 4.015719 2.724349 3.228901 2.200173 2.921782 3.560856 2.836701 4.285914 2.680316 4.373966 1.103808 4.736219 5.248632 4.112424 4.989611 5.186878 3.468161 4.394347 6.725085 3.374451 2.548523 4.757387 4.854556 1.783947 1.801804 0.000000 2.648030 6.180218 4.655978 3.524372 3.974040 2.227146 5.521406 3.486956 3.875834 6.200328 4.798150 1.098410 6.007052 2.961261 2.149848 4.623380 4.043744 3.027826 7.052312 4.032749 6.058831 7.274056 6.150252 5.125988 4.901006 5.670761 0.000000 6.950944 2.688920 3.772523 4.660103 3.487361 5.780663 2.815233 3.084061 4.617717 2.156083 5.524992 5.498866 1.113313 6.645664 4.396764 2.140436 6.068612 6.904604 2.164045 4.232921 3.800404 2.446790 3.078426 5.815396 6.512029 5.226089 6.480406 0.000000 3.359258 5.270067 5.251774 2.898290 2.900642 2.207722 4.101222 3.578630 4.352316 4.837952 3.313166 2.870976 5.504639 1.102065 3.466673 4.756121 5.061939 4.626256 6.537785 2.066319 4.031165 5.753859 4.419028 2.831024 3.720127 4.281977 3.446915 6.225550 0.000000 2.600973 6.491250 5.779401 3.577526 4.131875 2.166773 5.533480 4.513392 4.693321 6.385087 4.075411 2.704466 6.821188 1.103308 3.824301 5.799869 4.895040 3.953715 7.893580 3.602537 5.569537 7.355371 6.065906 3.890327 4.031899 5.164706 2.709439 7.457069 1.784352 0.000000 2.531421 5.677033 5.356197 2.935784 3.734891 2.187441 4.829050 4.681536 4.210469 5.949141 2.744844 3.484173 6.702932 1.103086 4.475068 5.986745 4.458831 3.951643 7.930450 3.242498 4.585597 6.758578 5.745653 2.398964 2.607292 3.826882 3.899792 7.221002 1.799553 1.784004 0.000000 6.212547 4.500591 4.259436 4.630141 3.535400 4.997442 4.012380 2.130367 4.720104 3.498236 5.997549 4.050387 2.246017 5.841358 2.686061 1.101201 5.961427 6.212199 2.724675 4.027441 5.037344 4.377708 3.735492 6.258803 6.829322 6.190570 4.755375 2.735458 5.454568 6.304720 6.739959 0.000000 4.532345 5.411819 4.244755 3.956560 3.529234 3.539777 4.780202 2.199084 4.120813 4.914310 5.486220 2.135639 4.211262 4.418122 1.098512 2.698453 4.921462 4.591547 4.993154 3.829171 5.636412 5.981586 4.945385 5.806574 6.014027 6.051355 2.474765 4.715762 4.349524 4.550284 5.442961 2.441203 0.000000 3.432748 4.949663 2.504494 3.540109 4.723906 3.931007 5.465397 4.862749 2.146261 6.683849 4.168253 4.238594 6.537186 5.373771 4.637855 5.741900 1.103500 2.206659 7.996586 5.575734 6.000041 7.363545 7.325801 5.234193 3.973036 4.269589 4.642619 6.237704 6.066473 5.872602 5.550957 6.171256 5.256089 0.000000 2.764189 4.733377 3.032807 2.947871 4.422972 3.425401 5.098252 5.088170 2.141668 6.540278 2.930127 4.353072 6.808416 4.561820 5.021219 6.167206 1.107774 2.167339 8.339236 5.074762 5.308469 7.163379 7.077077 3.980632 2.420506 3.099743 4.858562 6.639821 5.321180 5.190480 4.407601 6.832309 5.891436 1.792811 0.000000 2.128228 5.946295 3.687031 3.450913 4.550382 2.756730 5.851902 4.358107 2.875064 6.891128 4.499058 2.573868 6.681550 4.078013 3.433042 5.468140 2.187338 1.108669 7.989988 5.059832 6.403214 7.823637 7.202956 5.275964 4.281128 5.137029 2.471261 6.763081 4.882489 4.157696 4.558021 5.706680 3.899184 2.495926 3.085400 0.000000 2.051747 6.593757 4.500217 3.997502 5.439385 3.384915 6.604847 5.681245 3.486664 7.878127 4.455214 3.893003 7.935370 4.403088 4.954135 6.887526 2.200685 1.102104 9.348496 5.863964 6.916760 8.717728 8.202440 5.262817 3.817467 5.081520 3.801894 7.964159 5.406246 4.493619 4.457895 7.290731 5.583830 2.636034 2.454352 1.801797 0.000000 8.463648 5.101712 5.881216 6.451662 5.071545 7.156561 4.758109 4.150221 6.598041 3.531710 7.517637 6.453402 2.204351 7.822360 5.126852 2.794682 7.997329 8.512992 1.106309 5.465828 5.654511 3.841035 3.798594 7.629265 8.510796 7.437342 7.242745 2.518558 7.216462 8.419121 8.605903 2.561007 4.971420 8.161719 8.727360 8.127420 9.604532 0.000000 8.114996 5.062065 6.214779 6.083305 4.542648 6.676392 4.254240 3.891356 6.646669 2.845149 7.006968 6.123807 2.201092 7.004037 4.928114 2.821913 8.100787 8.471737 1.106408 4.581832 4.926615 3.249932 2.590107 6.867082 8.040532 7.051977 6.942524 3.097381 6.212600 7.597954 7.757987 2.959664 4.948668 8.496509 8.736178 8.199575 9.571751 1.789266 0.000000 8.837755 4.634966 6.195185 6.538264 5.062969 7.477372 4.267591 4.653063 6.874432 2.809579 7.281297 7.110025 2.196108 7.969055 5.919477 3.493415 8.371976 9.040140 1.105497 5.349211 4.921876 2.639875 3.080807 7.242269 8.355172 7.050107 8.036718 2.502385 7.254682 8.716178 8.587277 3.783575 6.055570 8.651819 8.914492 8.861545 10.130202 1.787747 1.789300 0.000000 5.164373 1.004549 1.722354 2.860104 2.537623 4.336957 2.023690 3.001964 2.488556 2.978341 3.417354 4.627222 3.083951 5.398028 4.102243 3.225614 3.873333 5.015578 4.584555 3.578253 2.821680 3.374905 3.930447 4.049515 4.262546 2.925834 5.658494 2.630840 5.332293 6.338177 5.690700 4.106698 4.860899 4.132549 4.209321 5.211896 5.966877 5.050826 5.251722 4.929681 0.000000 0.7173338 0.2951510 0.2758575 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= 229 229 229 229 230 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 12561 NPrTT= 63300 LenC2= 11712 LenP2D= 38628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.32D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 230 231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.018345480514 -847.096554167454 -0.078208686940 -847.337316468428 -0.240762300974 -847.331699545385 0.005616923043 -847.409507917220 -0.077808371835 -847.416095842209 -0.006587924989 -847.416365737956 -0.000269895747 -847.416498102979 -0.000132365023 -847.416502877855 -0.000004774876 -847.416600287462 -0.000097409607 -847.416601006307 -0.000000718846 -847.416600911141 0.000000095166 -847.416601332673 -0.000000421532 -847.416601357894 -0.000000025221 -847.416601359555 -0.000000001661 -847.416601359806 -0.000000000251 -847.416601359814 -0.000000000009 -847.416601359822 -0.000000000008 -847.416601360 18 8.440983840138e+02 -5.219359287830e+03 1.906266983242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19903589e-01 -7.51370435e-01 -4.09637434e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 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 1 1 0.017326175 -0.001937749 0.011640736 -0.003671526 0.028955310 -0.013411761 -0.057197759 0.020565537 -0.045634942 -0.004521082 -0.004761118 0.003007550 -0.004473356 -0.003283438 0.009755375 -0.001540933 -0.002496923 0.004106747 -0.003277324 -0.005928086 0.017182438 0.019841116 -0.010520421 0.003079795 0.049895974 -0.020214901 0.030928021 -0.001847901 0.000954156 0.006006480 0.004140219 0.010740336 0.006217208 0.019415957 0.002915466 0.006964589 -0.001374170 0.005170901 -0.001730297 -0.000535051 -0.002147892 0.008005922 -0.028246660 0.001876392 -0.007993161 -0.019328535 0.003852125 -0.004431703 0.006918881 0.012682020 -0.008222192 0.014196105 -0.001492894 -0.002421772 -0.003617603 0.001888105 -0.003139383 0.000573948 0.007126247 -0.007554701 -0.001705288 -0.007961666 -0.004279221 0.002050930 0.000488543 -0.000124832 -0.000017912 -0.004357280 -0.000278094 -0.001811400 -0.004115817 0.005182567 0.004028360 0.000052952 -0.000188035 -0.000758341 0.000028113 -0.001227039 0.003133440 -0.006033092 -0.001601080 -0.002724617 -0.003826966 0.003753850 -0.003328576 -0.002372393 0.002719404 0.000765537 -0.003551981 -0.002942248 0.001016800 0.003888331 0.000920276 0.002003963 -0.005928459 -0.005571811 0.000264392 -0.002934311 -0.003609971 -0.003481242 -0.002471354 0.002185566 0.000350109 -0.003965811 0.001912754 -0.001108978 0.001458498 -0.005455288 -0.002306292 0.001549312 -0.007163760 -0.001161597 -0.002027621 -0.006882342 0.001266783 -0.005194493 0.004451228 -0.004209950 0.004676974 0.002024927 0.005057403 -0.001344652 0.003818198 0.057197759 0.011238980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.433259988288 -847.433309848926 -0.000049860639 -847.433308817837 0.000001031090 -847.433310227409 -0.000001409572 -847.433310418424 -0.000000191015 -847.433310454197 -0.000000035773 -847.433310456657 -0.000000002460 -847.433310456866 -0.000000000209 -847.433310456912 -0.000000000046 -847.433310456924 -0.000000000013 -847.433310457 10 8.431742614643e+02 -5.171528411966e+03 1.882830339547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85928 0.94594 0.93091 1.04622 1.28635 1.06824 0.28583 0.44263 0.25753 1.13230 0.85949 0.93869 0.91678 1.29755 1.08659 1.06713 0.51664 0.39984 0.25707 1.13250 0.85918 0.96922 0.88199 1.18426 1.03092 1.16486 0.30571 0.35437 0.35646 1.17438 0.81374 0.71513 0.59666 0.86593 0.84731 0.85678 -0.02596 -0.01033 -0.03837 1.17429 0.81385 0.71331 0.68263 0.85071 0.88340 0.89649 0.05198 0.14860 0.14463 1.17453 0.81376 0.73921 0.55159 0.72109 0.86750 0.89820 -0.01535 -0.00236 -0.00360 1.17445 0.81398 0.73341 0.59632 0.88537 0.77466 0.87679 0.03273 0.07182 0.15457 1.17437 0.81386 0.75346 0.37713 0.92075 0.83414 0.83947 -0.11350 -0.00918 -0.12069 1.17471 0.81367 0.79273 0.38231 0.89103 0.69348 0.83578 -0.01086 0.14147 0.08097 1.17431 0.81412 0.72379 0.65053 0.87830 0.91338 0.86733 0.12326 0.19535 0.12572 1.17420 0.81423 0.71948 0.76236 0.93498 0.90846 0.87570 0.23429 0.22597 0.18423 1.17440 0.81401 0.74576 0.54906 0.92705 0.85080 0.81962 0.10452 0.16830 0.15199 1.17429 0.81414 0.72295 0.56925 0.85851 0.89444 0.87890 0.01793 0.08897 0.06599 1.17422 0.81419 0.72535 0.71962 0.92948 0.92367 0.86726 0.23803 0.22438 0.15600 1.17442 0.81396 0.75345 0.57094 0.91971 0.84976 0.83660 0.11820 0.16717 0.20878 1.17443 0.81390 0.74611 0.64442 0.91432 0.82533 0.84061 0.09574 0.20468 0.21588 1.17423 0.81412 0.72623 0.65487 0.86985 0.88873 0.93961 0.09787 0.12083 0.22795 1.17440 0.81415 0.74435 0.62845 0.94947 0.87401 0.76498 0.18284 0.10316 0.09266 1.17426 0.81431 0.72507 0.70536 0.87496 0.90728 0.91857 0.16641 0.21628 0.22850 0.51211 0.26822 0.52178 0.26366 0.51277 0.25984 0.51180 0.30258 0.51144 0.25695 0.50980 0.25237 0.50783 0.22289 0.51256 0.24290 0.50804 0.24594 0.51207 0.26728 0.50855 0.25327 0.50997 0.24423 0.51509 0.26231 0.51483 0.25802 0.50623 0.24863 0.50556 0.25196 0.51352 0.27335 0.51597 0.25504 0.51128 0.27600 0.51027 0.27692 0.51080 0.26795 0.46218 0.17419 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O 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 H H -0.255356 -0.472094 -0.239480 0.204726 -0.359878 0.255412 -0.114093 0.530186 0.204696 -0.466067 -0.833894 -0.305495 -0.085358 -0.772201 -0.412983 -0.475419 -0.514285 -0.328478 -0.731018 0.219676 0.214561 0.227392 0.185620 0.231609 0.237833 0.269283 0.244543 0.246015 0.220650 0.238179 0.245808 0.222592 0.227148 0.245141 0.242488 0.213135 0.228995 0.212729 0.212803 0.221251 0.363629 0.00000 6.40112251e-01 -9.83136639e-01 8.58212908e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6270 -2.4989 0.2181 2.9898 -110.4731 -120.5812 -110.6436 8.7074 -3.7894 2.3097 3.4262 -6.6819 3.2557 8.7074 -3.7894 2.3097 11.6222 -34.4076 -16.1112 32.9235 6.7798 -35.0388 10.7618 -10.3418 -16.1082 -1.2056 -3932.7496 -1270.0665 -940.8047 34.6503 -76.7937 27.8970 -11.1707 -4.5863 -1.7416 -865.6561 -781.0623 -350.7302 -8.1066 8.8813 2.5099 0 -847.4333105 3.288E-9 3.122E-5 2.5473024,-4.9678518,2.4205494,6.473757,-2.8172954,1.7172012 C01 [X(C16H22O3)] 0.6401123 -0.9831366 0.0858213 @ -0.000059022 0.000008109 0.000002304 -0.000051938 0.000026926 0.000130417 0.000040537 0.000020563 -0.000042776 -0.000062576 0.000032080 -0.000087099 0.000058486 -0.000019021 -0.000035636 0.000057000 -0.000008768 -0.000057311 -0.000039323 -0.000014242 -0.000036084 0.000006212 0.000033358 0.000025104 0.000010544 -0.000011327 0.000072661 -0.000015337 0.000001385 -0.000063535 0.000028315 0.000023159 0.000068063 0.000041918 -0.000000670 0.000011668 0.000072086 -0.000004051 0.000064291 0.000025501 -0.000041679 0.000032958 -0.000016984 -0.000000369 0.000017761 -0.000042515 0.000014252 -0.000000356 -0.000017382 -0.000052340 -0.000046669 0.000000732 0.000065297 -0.000033624 -0.000064488 -0.000030409 0.000010883 -0.000023512 -0.000005824 0.000013808 0.000001222 0.000026525 -0.000000718 -0.000002216 -0.000016506 0.000011793 -0.000006374 -0.000020594 0.000005586 0.000000186 -0.000005050 -0.000005655 -0.000019075 -0.000027929 -0.000003181 -0.000002591 -0.000027391 0.000003398 -0.000013242 0.000015300 -0.000016484 -0.000018710 -0.000011223 -0.000019934 0.000010783 -0.000008479 -0.000007996 -0.000004042 0.000002969 -0.000002386 0.000000097 -0.000013439 -0.000016003 0.000017997 0.000017525 -0.000007659 0.000007022 0.000007206 -0.000004821 0.000012834 0.000003244 0.000017073 -0.000014308 0.000027732 0.000006402 -0.000001749 0.000014875 -0.000001606 0.000003901 0.000003979 -0.000001662 0.000008267 0.000007475 0.000017820 0.000009794 0.000012209 -0.000007842 0.000014555 -0.000009116 0.000003092 0.000047394 -0.000035739 -0.000016043 240.16939999999988 AuxInfo=1/0/N:19,14,11,15,17,12,18,16,10,13,8,7,9,5,6,4,2,3,1/CRV:4.3,6.3,8.3,11.3,13.3,18.1/rA:41OOO1CCCCC3C3CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s5;s3s4;s7;s4;s6;s10;s6;s8s12;s8s13;s9;s1s17;s13;s5;s7;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s16;s15;s17;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000191272 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,14,11,15,17,12,18,16,10,13,8,7,9,5,6,4,2,3,1/CRV:4.3,6.3,8.3,11.3,13.3,18.1/rA:41OOO1CCCCC3C3CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s5;s3s4;s7;s4;s6;s10;s6;s8s12;s8s13;s9;s1s17;s13;s5;s7;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s16;s15;s17;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30374.inp" -scrdir="/scratch/" chk=000191272-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 000191272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000536 0.000088 0.078772 0.026948 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.180475e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1598.0904977283 234 544 234 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,14,11,15,17,12,18,16,10,13,8,7,9,5,6,4,2,3,1/CRV:4.3,6.3,8.3,11.3,13.3,18.1/rA:41OOO1CCCCC3C3CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s5;s3s4;s7;s4;s6;s10;s6;s8s12;s8s13;s9;s1s17;s13;s5;s7;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s16;s15;s17;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.587995 0.000000 4.096630 2.650417 0.000000 2.543453 3.115930 2.481417 0.000000 3.889754 2.556776 2.902773 1.575452 0.000000 1.495893 4.656911 3.620607 1.600342 2.558298 0.000000 5.204508 1.464833 3.264640 2.680193 1.560970 4.003521 0.000000 4.329935 3.338455 3.032646 2.558851 1.530600 3.011381 2.585596 0.000000 2.871565 3.162983 1.266685 1.550355 2.603234 2.534954 3.382455 3.034730 0.000000 6.424602 2.460835 4.317270 3.996942 2.537777 5.080674 1.547694 2.861803 4.649473 0.000000 3.093481 3.341861 3.395885 1.555791 2.580264 2.603809 3.041549 3.934263 2.503884 4.537340 0.000000 2.467859 5.102946 3.788938 2.545100 2.881555 1.523165 4.424502 2.490043 3.041290 5.146153 3.925712 0.000000 6.689446 3.018500 4.134107 4.438335 3.034027 5.378135 2.560496 2.543797 4.725587 1.548259 5.364922 5.033410 0.000000 2.356604 5.477038 5.002987 2.640668 3.209906 1.542431 4.528513 3.872750 3.931438 5.488343 3.035636 2.532384 6.055985 0.000000 3.689537 4.596599 3.527670 2.876258 2.534744 2.550065 3.912540 1.465226 3.227789 4.301438 4.393797 1.367960 3.893840 3.504587 0.000000 5.669960 3.504030 3.628052 3.783093 2.543458 4.378922 2.913706 1.368190 4.033767 2.509609 5.041942 3.731589 1.515198 5.182819 2.475734 0.000000 2.467490 4.557295 2.410568 2.624093 3.988964 2.963792 4.850090 4.351715 1.521116 6.162542 3.186890 3.555900 6.214233 4.340029 4.138562 5.408976 0.000000 1.464731 5.654070 3.578378 3.025612 4.395580 2.476085 5.603112 4.581391 2.532133 6.823202 3.747074 2.920062 6.844711 3.722760 3.902513 5.787325 1.544630 0.000000 8.054083 4.450765 5.624497 5.896147 4.418042 6.684926 3.939919 3.766743 6.237520 2.565894 6.819524 6.173649 1.547111 7.219485 4.933574 2.535127 7.706802 8.249119 0.000000 4.051586 3.409528 3.977244 2.138463 1.111613 2.618447 2.116360 2.124708 3.496280 2.808177 2.823866 3.032873 3.551564 2.693370 2.868437 3.097088 4.724576 4.873195 4.711958 0.000000 5.411333 2.054249 4.030359 2.996623 2.179930 4.280501 1.107401 3.489534 3.933344 2.174446 2.807317 4.986931 3.509141 4.505485 4.696168 3.937080 5.269595 5.994466 4.733943 2.313322 0.000000 7.323304 2.654549 4.943901 4.823194 3.488951 6.036975 2.163887 3.927267 5.386981 1.105288 5.121999 6.206691 2.187358 6.411012 5.381562 3.464295 6.888313 7.690085 2.843976 3.753322 2.473421 0.000000 6.555425 3.418874 5.097930 4.301013 2.770549 5.121230 2.190025 3.076003 5.226276 1.110320 4.822311 5.155048 2.185138 5.242137 4.365351 2.839355 6.696944 7.151185 2.764653 2.596439 2.502270 1.790035 0.000000 3.636038 3.751079 4.307667 2.196956 2.727676 2.941790 3.090090 4.190297 3.473114 4.436458 1.104711 4.264672 5.486347 2.814495 4.714478 5.263690 4.222317 4.570135 6.823419 2.544716 2.553511 4.988918 4.497092 0.000000 2.685410 4.305623 3.896395 2.206066 3.536335 2.759784 4.131737 4.750962 2.827587 5.629975 1.103567 4.211716 6.388719 3.143181 4.945412 5.942852 2.945506 3.343962 7.859155 3.733467 3.892708 6.220064 5.897005 1.785928 0.000000 4.015718 2.724348 3.228900 2.200174 2.921782 3.560856 2.836701 4.285914 2.680316 4.373967 1.103808 4.736219 5.248632 4.112424 4.989611 5.186878 3.468161 4.394347 6.725085 3.374450 2.548523 4.757388 4.854557 1.783948 1.801803 0.000000 2.648029 6.180218 4.655978 3.524372 3.974040 2.227146 5.521406 3.486957 3.875833 6.200328 4.798150 1.098410 6.007052 2.961261 2.149848 4.623380 4.043744 3.027827 7.052312 4.032750 6.058831 7.274057 6.150252 5.125988 4.901006 5.670760 0.000000 6.950944 2.688921 3.772524 4.660103 3.487361 5.780664 2.815232 3.084061 4.617718 2.156082 5.524993 5.498866 1.113314 6.645664 4.396765 2.140436 6.068612 6.904604 2.164045 4.232921 3.800404 2.446790 3.078426 5.815396 6.512029 5.226089 6.480406 0.000000 3.359258 5.270067 5.251774 2.898290 2.900642 2.207722 4.101223 3.578630 4.352317 4.837952 3.313166 2.870976 5.504639 1.102065 3.466673 4.756121 5.061938 4.626256 6.537784 2.066320 4.031165 5.753860 4.419028 2.831024 3.720127 4.281978 3.446915 6.225550 0.000000 2.600973 6.491250 5.779401 3.577526 4.131875 2.166773 5.533480 4.513393 4.693321 6.385087 4.075411 2.704466 6.821187 1.103308 3.824300 5.799869 4.895040 3.953715 7.893579 3.602537 5.569537 7.355371 6.065906 3.890327 4.031899 5.164706 2.709438 7.457069 1.784352 0.000000 2.531420 5.677033 5.356196 2.935784 3.734891 2.187441 4.829050 4.681537 4.210469 5.949142 2.744843 3.484173 6.702932 1.103086 4.475068 5.986745 4.458830 3.951643 7.930450 3.242498 4.585597 6.758578 5.745654 2.398964 2.607292 3.826882 3.899791 7.221002 1.799554 1.784005 0.000000 6.212546 4.500592 4.259436 4.630140 3.535399 4.997442 4.012380 2.130367 4.720104 3.498236 5.997549 4.050387 2.246017 5.841357 2.686061 1.101200 5.961426 6.212199 2.724675 4.027442 5.037343 4.377709 3.735491 6.258803 6.829322 6.190570 4.755375 2.735458 5.454568 6.304719 6.739959 0.000000 4.532344 5.411819 4.244756 3.956560 3.529234 3.539777 4.780202 2.199084 4.120812 4.914310 5.486220 2.135639 4.211261 4.418122 1.098512 2.698453 4.921461 4.591547 4.993154 3.829171 5.636411 5.981586 4.945384 5.806574 6.014027 6.051355 2.474765 4.715762 4.349523 4.550283 5.442961 2.441203 0.000000 3.432748 4.949663 2.504494 3.540110 4.723906 3.931007 5.465397 4.862749 2.146261 6.683850 4.168253 4.238593 6.537186 5.373772 4.637855 5.741901 1.103501 2.206659 7.996586 5.575734 6.000041 7.363546 7.325801 5.234193 3.973036 4.269588 4.642619 6.237705 6.066473 5.872602 5.550957 6.171255 5.256089 0.000000 2.764189 4.733377 3.032807 2.947871 4.422972 3.425401 5.098252 5.088169 2.141667 6.540278 2.930127 4.353071 6.808415 4.561820 5.021219 6.167206 1.107773 2.167338 8.339235 5.074761 5.308468 7.163379 7.077076 3.980631 2.420506 3.099742 4.858562 6.639821 5.321180 5.190480 4.407600 6.832308 5.891436 1.792811 0.000000 2.128228 5.946295 3.687031 3.450914 4.550383 2.756730 5.851902 4.358107 2.875063 6.891128 4.499059 2.573868 6.681550 4.078014 3.433042 5.468141 2.187338 1.108670 7.989988 5.059833 6.403214 7.823638 7.202956 5.275964 4.281128 5.137029 2.471262 6.763081 4.882489 4.157697 4.558021 5.706679 3.899184 2.495926 3.085400 0.000000 2.051746 6.593756 4.500217 3.997502 5.439385 3.384915 6.604846 5.681245 3.486663 7.878127 4.455214 3.893003 7.935369 4.403088 4.954134 6.887526 2.200685 1.102104 9.348495 5.863964 6.916759 8.717728 8.202440 5.262816 3.817467 5.081520 3.801893 7.964159 5.406246 4.493619 4.457894 7.290730 5.583830 2.636034 2.454352 1.801797 0.000000 8.463647 5.101712 5.881216 6.451662 5.071544 7.156562 4.758109 4.150221 6.598041 3.531709 7.517637 6.453402 2.204351 7.822360 5.126852 2.794682 7.997329 8.512992 1.106309 5.465828 5.654511 3.841035 3.798593 7.629264 8.510796 7.437341 7.242745 2.518557 7.216462 8.419121 8.605903 2.561008 4.971420 8.161719 8.727359 8.127420 9.604532 0.000000 8.114997 5.062066 6.214780 6.083305 4.542648 6.676393 4.254241 3.891356 6.646670 2.845148 7.006968 6.123808 2.201093 7.004038 4.928114 2.821913 8.100788 8.471738 1.106408 4.581833 4.926616 3.249932 2.590107 6.867082 8.040532 7.051978 6.942524 3.097382 6.212600 7.597955 7.757988 2.959665 4.948668 8.496510 8.736179 8.199575 9.571751 1.789265 0.000000 8.837754 4.634966 6.195185 6.538263 5.062968 7.477372 4.267590 4.653063 6.874432 2.809578 7.281297 7.110024 2.196108 7.969054 5.919477 3.493414 8.371976 9.040140 1.105497 5.349211 4.921876 2.639875 3.080806 7.242268 8.355172 7.050106 8.036717 2.502384 7.254681 8.716177 8.587277 3.783575 6.055570 8.651819 8.914491 8.861545 10.130201 1.787746 1.789300 0.000000 5.164373 1.004549 1.722354 2.860104 2.537623 4.336958 2.023691 3.001964 2.488557 2.978341 3.417355 4.627222 3.083951 5.398029 4.102243 3.225615 3.873333 5.015578 4.584555 3.578254 2.821680 3.374906 3.930447 4.049515 4.262546 2.925834 5.658494 2.630841 5.332293 6.338177 5.690700 4.106698 4.860899 4.132549 4.209321 5.211896 5.966877 5.050826 5.251723 4.929681 0.000000 C16H22O3 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 0 240.16939999999988 AuxInfo=1/0/N:19,14,11,15,17,12,18,16,10,13,8,7,9,5,6,4,2,3,1/CRV:4.3,6.3,8.3,11.3,13.3,18.1/rA:41OOO1CCCCC3C3CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s5;s3s4;s7;s4;s6;s10;s6;s8s12;s8s13;s9;s1s17;s13;s5;s7;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s16;s15;s17;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7173338 0.2951510 0.2758575 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= 12561 NPrTT= 63300 LenC2= 11712 LenP2D= 38628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.32D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 230 231 231 231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.050611159301 -847.062519201890 -0.011908042589 -847.317809339855 -0.255290137965 -847.347703030099 -0.029893690244 -847.422104195484 -0.074401165385 -847.432661710467 -0.010557514983 -847.433326998785 -0.000665288318 -847.433385712160 -0.000058713375 -847.433398797464 -0.000013085303 -847.433288322478 0.000110474986 -847.433288327073 -0.000000004596 -847.433288960801 -0.000000633728 -847.433289399132 -0.000000438331 -847.433289498913 -0.000000099781 -847.433289503509 -0.000000004597 -847.433289503651 -0.000000000142 -847.433289503820 -0.000000000169 -847.433289503805 0.000000000015 -847.433289504 18 8.431743093558e+02 -5.171528342608e+03 1.882830246020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502040. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 5.03D+02 1.51D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.78D+02 2.59D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 5.18D-01 3.96D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.47D-04 7.35D-04. 66 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.05D-08 8.99D-06. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 6.27D-13 4.13D-08. 1 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 5.57D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 562 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.115 -2.869 149.733 8.688 3.412 149.692 444.229 -26.315 256.776 51.792 -5.052 273.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4251S 2017-10-20T13:02:31.000+02:00 -18.77362 -18.77186 -18.72122 -10.00294 -9.97546 -9.95543 -9.93961 -9.93778 -9.91628 -9.91593 -9.91276 -9.91078 -9.90768 -9.90172 -9.90053 -9.89442 -9.89231 -9.88450 -9.88203 -0.96949 -0.94375 -0.89570 -0.78618 -0.74421 -0.72851 -0.71112 -0.68958 -0.66133 -0.64807 -0.61705 -0.61032 -0.57942 -0.56054 -0.53793 -0.52926 -0.50029 -0.47680 -0.46307 -0.45478 -0.44484 -0.42634 -0.42025 -0.41905 -0.39976 -0.39632 -0.39158 -0.38148 -0.37109 -0.36878 -0.36610 -0.36192 -0.35469 -0.35086 -0.34446 -0.33851 -0.33408 -0.32721 -0.32376 -0.31950 -0.31253 -0.30149 -0.29349 -0.28667 -0.27521 -0.26848 -0.26404 -0.24830 -0.22063 -0.21136 -0.19436 -0.19042 -0.08263 -0.06238 0.01640 0.05775 0.07019 0.08266 0.08893 0.09743 0.09881 0.10130 0.10871 0.11385 0.12031 0.12612 0.12818 0.13042 0.13610 0.13618 0.14375 0.14797 0.15335 0.15629 0.15757 0.16151 0.16476 0.17074 0.17661 0.18174 0.18255 0.19145 0.19596 0.20201 0.20340 0.21773 0.21812 0.22147 0.22978 0.23503 0.24083 0.24824 0.25026 0.26067 0.26810 0.27631 0.28090 0.28777 0.29056 0.30896 0.31470 0.31899 0.32536 0.33430 0.33674 0.34827 0.34995 0.36438 0.36781 0.37181 0.37356 0.37859 0.38854 0.39192 0.39612 0.41119 0.42405 0.42591 0.43052 0.43582 0.44014 0.46063 0.46804 0.47178 0.48155 0.49043 0.49785 0.50437 0.50812 0.51938 0.53039 0.55548 0.56171 0.56683 0.58540 0.59751 0.60646 0.62136 0.64628 0.65594 0.67259 0.67866 0.69018 0.74003 0.75056 0.77604 0.79476 0.81211 0.84654 0.86183 0.87319 0.88173 0.90166 0.91608 0.92669 0.93181 0.95116 0.95838 0.97493 0.99013 0.99485 1.00720 1.01690 1.02850 1.03564 1.04546 1.07276 1.07728 1.08606 1.09760 1.10139 1.11299 1.12035 1.12538 1.14901 1.16050 1.17228 1.17827 1.19562 1.20011 1.21646 1.24039 1.25803 1.26820 1.28005 1.30487 1.32529 1.37056 1.39824 1.45443 1.48911 1.49769 1.56391 1.69487 1.78832 1.82383 22.36698 22.47703 22.52415 22.54080 22.57327 22.59287 22.61775 22.64097 22.64448 22.65409 22.67379 22.68810 22.72313 22.73538 22.74752 22.78220 41.54000 41.57118 41.59559 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O 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 H H -0.255302 -0.472108 -0.239550 0.204592 -0.359728 0.255059 -0.113967 0.530157 0.204836 -0.466124 -0.833844 -0.305431 -0.085341 -0.772165 -0.412950 -0.475385 -0.514155 -0.328463 -0.731088 0.219641 0.214514 0.227402 0.185638 0.231580 0.237814 0.269265 0.244563 0.246022 0.220655 0.238194 0.245804 0.222599 0.227182 0.245096 0.242422 0.213129 0.228994 0.212740 0.212812 0.221264 0.363628 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 O O O C C C C C C C C C C C C C C C C -0.255302 -0.108480 -0.239550 0.204592 -0.140087 0.255059 0.100547 0.530157 0.204836 -0.053085 -0.095185 -0.060868 0.160681 -0.067512 -0.185768 -0.252786 -0.026637 0.113660 -0.084272 0.00000 6.42141715e-01 -9.74729187e-01 1.46058316e-01 2.37114861e+02 -2.86936675e+00 1.49733013e+02 8.68817258e+00 3.41236400e+00 1.49692451e+02 -22.0724 -15.5315 -9.1042 -0.0008 -0.0007 -0.0004 38.9220 84.2442 113.1992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9827 84.2396 113.1866 119.2491 146.7948 168.1352 184.1202 207.9973 214.6244 227.3867 239.2417 244.1880 260.9088 273.5381 289.6748 299.0135 323.2103 340.9337 362.9807 380.6173 402.3971 427.1261 466.1604 471.1283 480.3443 521.5855 537.3658 550.7676 577.3189 592.3170 651.3441 661.0296 690.9027 712.4328 721.0993 766.0582 783.2741 822.4906 830.2190 851.0842 867.3011 882.0686 900.8930 909.7141 923.9861 934.6770 961.8908 975.2064 981.1901 1010.3460 1022.3533 1037.4395 1047.5030 1077.1810 1078.3200 1087.0709 1094.2449 1107.7095 1124.4892 1129.1833 1158.1677 1166.8526 1183.1712 1195.1085 1212.8330 1220.0149 1230.9535 1246.0043 1250.6549 1268.2471 1286.1326 1299.4539 1302.2956 1313.4941 1317.3776 1354.9547 1359.1039 1370.0649 1377.1278 1380.7265 1387.0626 1392.5111 1407.9910 1432.2538 1452.2880 1456.0190 1467.0272 1469.4463 1473.1833 1477.3075 1480.4254 1488.8054 1591.8225 1612.3541 1652.4227 2932.2651 2949.4652 2968.8416 2970.8943 2977.5701 2985.0450 2995.7777 2997.0171 3000.3374 3050.5302 3065.0817 3071.9409 3078.0400 3079.5426 3080.5343 3084.1660 3093.6312 3096.8768 3097.9254 3106.2350 3126.7663 3278.6026 3.9462 5.0217 3.8052 3.2345 3.3103 3.7719 1.2036 1.7803 1.5203 2.7518 2.3426 2.3526 2.5925 2.8933 2.0464 2.3111 3.3660 3.4708 3.0489 3.5500 3.8236 4.2399 3.1987 3.3640 3.4983 2.8980 4.4501 2.8854 4.3791 3.1618 1.3768 4.8590 2.3540 3.1595 4.1834 2.8974 1.5461 2.3870 2.2633 2.7342 1.5653 1.8926 1.9091 2.3454 2.7282 1.8830 1.7056 2.5224 1.3165 1.6531 2.1044 3.7083 2.5456 1.9785 2.6308 2.0076 2.5280 2.0888 2.0424 2.4345 2.4145 1.8129 1.7680 1.5726 1.2950 2.1853 1.4966 1.4219 1.5850 1.3454 1.5873 1.5630 1.4005 1.4057 1.4714 1.4543 1.2761 1.6878 1.3125 1.3787 1.2735 1.4076 1.2053 1.0899 1.0937 1.0526 1.0722 1.0601 1.0492 1.0534 1.0564 1.0496 9.3469 7.7362 8.1253 1.0803 1.0800 1.0512 1.0486 1.0666 1.0367 1.0631 1.0789 1.0378 1.0980 1.0998 1.0994 1.0974 1.0980 1.0904 1.1012 1.1009 1.0921 1.0920 1.0997 1.0976 1.0684 0.0034 0.0210 0.0287 0.0271 0.0420 0.0628 0.0240 0.0454 0.0413 0.0838 0.0790 0.0826 0.1040 0.1275 0.1012 0.1217 0.2072 0.2377 0.2367 0.3030 0.3648 0.4557 0.4095 0.4399 0.4756 0.4645 0.7571 0.5157 0.8599 0.6536 0.3442 1.2510 0.6620 0.9448 1.2817 1.0018 0.5589 0.9514 0.9191 1.1669 0.6937 0.8676 0.9129 1.1436 1.3723 0.9692 0.9298 1.4134 0.7467 0.9942 1.2959 2.3515 1.6457 1.3526 1.8023 1.3978 1.7835 1.5101 1.5216 1.8289 1.9082 1.4543 1.4582 1.3234 1.1223 1.9164 1.3361 1.3006 1.4607 1.2750 1.5469 1.5550 1.3994 1.4289 1.5045 1.5731 1.3888 1.8666 1.4666 1.5485 1.4436 1.6082 1.4078 1.3173 1.3591 1.3148 1.3596 1.3487 1.3416 1.3545 1.3641 1.3707 13.9543 11.8494 13.0716 5.4726 5.5356 5.4591 5.4529 5.5714 5.4428 5.6212 5.7097 5.5043 6.0203 6.0874 6.1126 6.1260 6.1351 6.0966 6.1713 6.2076 6.1712 6.1749 6.2518 6.3225 6.7666 1.2491 4.4425 3.9145 4.0809 2.0753 3.6364 0.1822 0.2532 1.5569 3.3704 0.4376 0.6103 1.3109 0.9018 1.4751 2.8756 2.9860 0.3990 2.1560 4.9340 6.8615 1.7785 6.6719 4.3007 0.6263 14.8721 3.5878 6.6698 3.8651 4.4617 103.4737 14.9911 61.5165 1.2602 8.5774 27.1786 11.8521 2.0817 13.5932 5.5409 31.3971 2.3589 7.2595 8.7352 8.4187 3.1538 10.1068 18.5194 2.4003 0.4939 15.1395 13.0406 55.1943 1.2460 41.5357 16.6968 12.1520 37.6986 9.7945 23.2024 8.8569 23.4709 12.9304 5.8541 5.1832 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