Gaussian 09 GINC-KIMIK2119 CBGUSER 000115844 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:15,10,11,8,9,7,13,14,12,5,6,3,4,2,1/E:(2,3)(4,5)(10,11)(12,13)/CRV:8.3,14.1/rA:35OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6s10;s8s9;s1s12;s1s2;s14;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19693.inp" -scrdir="/scratch/" chk=000115844.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115844 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 13 14 14 4 5 8 16 6 9 17 7 10 18 7 11 19 20 21 12 22 23 12 24 25 11 26 27 28 29 13 30 31 32 15 33 34 35 1.4182 1.3691 1.2235 1.5494 1.5428 1.5303 1.0966 1.5428 1.5302 1.0966 1.5316 1.541 1.0919 1.5315 1.5409 1.0919 1.0933 1.0957 1.5276 1.0951 1.0962 1.5277 1.0962 1.0953 1.5388 1.0945 1.0958 1.096 1.0947 1.5187 1.0987 1.0969 1.0965 1.4987 1.0929 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 5 5 8 3 3 3 6 6 9 3 3 3 7 7 10 4 4 4 7 7 11 5 5 5 6 6 20 3 3 3 12 12 22 4 4 4 12 12 24 5 5 5 11 11 26 6 6 6 10 10 28 8 8 8 9 9 13 1 1 1 12 12 31 1 1 2 14 14 14 33 33 34 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 5 8 16 8 16 16 6 9 17 9 17 17 7 10 18 10 18 18 7 11 19 11 19 19 6 20 21 20 21 21 12 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 9 13 30 13 30 30 12 31 32 31 32 32 2 15 15 33 34 35 34 35 35 115.938 102.8357 105.9331 110.9113 115.2596 111.7103 109.8112 102.8324 105.9357 110.9122 115.2517 111.716 109.8128 102.9198 108.2376 114.2149 100.9576 115.5673 113.6041 102.9233 108.2344 114.2148 100.9576 115.566 113.6053 93.7076 113.8627 113.0179 113.8624 113.0203 108.856 103.8908 111.3355 111.6943 111.6242 111.2082 107.1655 103.8883 111.6706 111.1551 111.2325 111.8413 107.1334 103.0471 112.6903 110.8172 112.0822 110.0376 108.1318 103.0569 110.8146 112.6905 110.037 112.0786 108.1288 102.9107 113.0947 109.7548 113.097 108.3573 109.3835 108.8197 109.5546 109.4429 110.6631 109.6609 108.6845 125.9243 110.0228 124.0529 109.7969 109.7908 109.3844 110.6439 108.6002 108.5929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 5 5 5 8 8 8 16 16 16 4 4 4 8 8 8 16 16 16 4 4 4 5 5 5 16 16 16 3 3 3 9 9 9 17 17 17 3 3 3 6 6 6 17 17 17 3 3 3 10 10 10 18 18 18 3 3 3 7 7 7 18 18 18 4 4 4 11 11 11 19 19 19 4 4 4 7 7 7 19 19 19 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 8 8 8 9 9 9 30 30 30 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 12 31 32 2 15 6 9 17 6 9 17 6 9 17 7 10 18 7 10 18 7 10 18 12 22 23 12 22 23 12 22 23 7 11 19 7 11 19 7 11 19 12 24 25 12 24 25 12 24 25 6 20 21 6 20 21 6 20 21 11 26 27 11 26 27 11 26 27 5 20 21 5 20 21 5 20 21 10 28 29 10 28 29 10 28 29 9 13 30 9 13 30 9 13 30 8 13 30 8 13 30 8 13 30 6 28 29 6 28 29 6 28 29 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 179.9984 -58.8922 60.1797 0.001 179.973 -0.0043 -121.3399 119.5524 121.3406 0.005 -119.1027 -119.5556 119.1088 0.0011 34.9157 -71.3995 160.978 -79.8446 173.8402 46.2176 153.911 47.5958 -80.0267 24.7017 144.9764 -95.2619 137.666 -102.0593 17.7024 -95.1247 25.15 144.9117 -34.9117 71.4039 -160.9748 79.846 -173.8384 -46.217 -153.909 -47.5934 80.028 -24.7075 95.2713 -145.1463 -137.6654 -17.6866 101.8958 95.1224 -144.8988 -25.3164 -54.6891 63.4717 -171.6451 57.1168 175.2776 -59.8392 -179.8756 -61.7148 63.1684 71.5516 -49.4566 -170.7779 -36.1212 -157.1294 81.5493 -160.4767 78.5151 -42.8062 54.6872 -63.4738 171.6413 -57.1163 -175.2773 59.8378 179.8754 61.7143 -63.1706 -71.5508 170.7751 49.4593 36.1249 -81.5492 157.135 160.4794 42.8053 -78.5104 -40.1601 -162.5227 75.0309 -160.2394 77.398 -45.0484 80.1327 -42.2299 -164.6763 40.1632 162.5243 -76.0312 -80.1123 42.2488 163.6934 160.1377 -77.5012 43.9433 -0.0005 118.2195 -121.4265 121.4211 -120.3589 -0.005 -118.2183 0.0016 120.3556 179.5315 59.1038 -60.7852 63.049 -57.3787 -177.2677 -57.8153 -178.2431 61.8679 60.9702 -60.8836 -179.9504 -119.0572 119.0889 0.0222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7766 LenP2D= 25946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.51D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00501 0.00567 0.00600 0.00784 0.01427 0.01619 0.01731 0.02100 0.02189 0.02396 0.02819 0.03116 0.03139 0.03848 0.04032 0.04102 0.04149 0.04262 0.04339 0.04451 0.04529 0.04740 0.04849 0.04992 0.05108 0.05219 0.05242 0.05425 0.05462 0.05553 0.05728 0.05847 0.06117 0.06406 0.06461 0.06762 0.06827 0.07090 0.07091 0.07279 0.07314 0.07435 0.07504 0.08794 0.09261 0.09309 0.10066 0.10116 0.10888 0.11837 0.13562 0.13622 0.16006 0.16076 0.16428 0.16550 0.18112 0.20384 0.20804 0.22516 0.22544 0.23476 0.24276 0.25316 0.25413 0.26246 0.26796 0.27227 0.28186 0.28441 0.28748 0.29075 0.29114 0.29995 0.32006 0.33220 0.33848 0.33971 0.34051 0.34061 0.34079 0.34108 0.34135 0.34153 0.34168 0.34218 0.34262 0.34294 0.34358 0.34441 0.34491 0.34495 0.34530 0.34596 0.34748 0.36901 0.50826 0.88023 RFO step: Lambda=-8.00739280D-07. 1 2 3 0.00155618 0.00000160 0.00000000 0.00000133 0.00000103 0.00000103 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.82761 2.64293 2.36718 3.00366 2.94681 2.93796 2.09091 2.94669 2.93641 2.09094 2.94384 2.94855 2.08539 2.94418 2.94767 2.08511 2.08703 2.08829 2.93823 2.08814 2.09727 2.93222 2.09686 2.08468 2.97917 2.08896 2.08887 2.08886 2.08896 2.88218 2.09581 2.09195 2.09017 2.86076 2.08599 2.08601 2.07703 2.02483 1.79661 1.84608 1.94711 2.02587 1.92748 1.91618 1.79631 1.84441 1.94615 2.02536 1.92711 1.91956 1.78378 1.88489 1.98643 1.76607 2.02879 1.98968 1.78241 1.88728 1.98573 1.76620 2.02807 1.99005 1.64867 1.98557 1.97082 1.98540 1.97186 1.89475 1.82888 1.96382 1.92451 1.96553 1.90983 1.87148 1.83039 1.92594 1.97147 1.90290 1.96100 1.87197 1.80038 1.95176 1.93336 1.96399 1.93901 1.87621 1.80086 1.93402 1.95092 1.93866 1.96347 1.87674 1.79849 1.96247 1.89999 2.00675 1.90033 1.89208 1.87550 1.89272 1.88746 1.95452 1.96404 1.88736 2.14690 1.92802 2.20827 1.92215 1.92203 1.91502 1.87089 1.91667 1.91669 -3.13499 -1.01898 1.02378 0.00182 -3.14018 0.00393 -2.12814 2.06976 2.13747 0.00540 -2.07988 -2.06296 2.08815 0.00287 0.60623 -1.24730 2.80798 -1.40123 3.02843 0.80053 2.68682 0.83329 -1.39461 0.40816 2.54941 -1.64530 2.38746 -1.75448 0.33400 -1.69488 0.44637 2.53485 -0.61262 1.24128 -2.81210 1.39237 -3.03692 -0.80711 -2.69174 -0.83785 1.39196 -0.41807 1.62878 -2.55921 -2.39564 -0.34879 1.74641 1.68466 -2.55167 -0.45647 -0.96297 1.10375 -3.00966 0.98146 3.04817 -1.06524 -3.13684 -1.07012 1.09965 1.24717 -0.86750 -2.96000 -0.61870 -2.73337 1.45731 -2.80999 1.35853 -0.73397 0.96534 -1.10152 3.01118 -0.98127 -3.04813 1.06457 3.13687 1.07001 -1.10048 -1.24713 2.95986 0.86678 0.61803 -1.45817 2.73194 2.80873 0.73253 -1.36054 -0.66802 -2.83886 1.34747 -2.80816 1.30420 -0.79266 1.39543 -0.77540 -2.87226 0.67223 2.81373 -1.34301 -1.39031 0.75118 2.87763 2.82013 -1.32156 0.80489 0.00036 2.07334 -2.10501 2.10671 -2.10350 0.00133 -2.07173 0.00125 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0.00015 -0.00011 -0.00043 0.00012 0.00070 0.00041 -0.00055 0.00004 -0.00026 -0.00039 0.00019 -0.00010 0.00041 0.00007 0.00027 0.00037 0.00003 0.00023 0.00047 0.00013 0.00033 0.00027 0.00054 -0.00003 -0.00010 0.00017 -0.00040 0.00050 0.00077 0.00020 0.00085 -0.00085 -0.00004 0.00112 -0.00059 0.00022 2.82796 2.64215 2.36663 3.00355 2.94686 2.93796 2.09092 2.94667 2.93674 2.09095 2.94380 2.94858 2.08542 2.94433 2.94756 2.08514 2.08700 2.08841 2.93828 2.08830 2.09710 2.93237 2.09677 2.08487 2.97949 2.08888 2.08899 2.08895 2.08895 2.88235 2.09583 2.09187 2.09020 2.86150 2.08589 2.08590 2.07737 2.02517 1.79680 1.84605 1.94711 2.02594 1.92763 1.91583 1.79633 1.84452 1.94605 2.02549 1.92734 1.91919 1.78382 1.88518 1.98669 1.76550 2.02885 1.98954 1.78274 1.88707 1.98591 1.76586 2.02821 1.98992 1.64887 1.98562 1.97065 1.98552 1.97185 1.89460 1.82873 1.96355 1.92500 1.96522 1.91029 1.87132 1.83014 1.92646 1.97124 1.90330 1.96089 1.87169 1.80046 1.95160 1.93326 1.96417 1.93902 1.87619 1.80085 1.93370 1.95093 1.93874 1.96375 1.87670 1.79852 1.96293 1.89990 2.00673 1.89984 1.89215 1.87537 1.89267 1.88742 1.95431 1.96377 1.88807 2.14735 1.92792 2.20792 1.92249 1.92238 1.91452 1.87193 1.91603 1.91611 -3.13697 -1.02131 1.02223 0.00210 -3.13965 0.00342 -2.12886 2.06948 2.13712 0.00484 -2.08001 -2.06376 2.08715 0.00230 0.60634 -1.24667 2.80836 -1.40123 3.02894 0.80078 2.68711 0.83410 -1.39406 0.40882 2.54942 -1.64534 2.38836 -1.75422 0.33421 -1.69402 0.44658 2.53501 -0.61185 1.24173 -2.81185 1.39335 -3.03626 -0.80665 -2.69098 -0.83740 1.39221 -0.41779 1.62966 -2.55848 -2.39552 -0.34807 1.74698 1.68470 -2.55104 -0.45599 -0.96253 1.10445 -3.00927 0.98204 3.04902 -1.06470 -3.13680 -1.06982 1.09965 1.24655 -0.86831 -2.96062 -0.61922 -2.73408 1.45680 -2.81012 1.35821 -0.73409 0.96469 -1.10238 3.01043 -0.98169 -3.04875 1.06406 3.13677 1.06971 -1.10066 -1.24747 2.95958 0.86677 0.61784 -1.45829 2.73208 2.80841 0.73227 -1.36053 -0.66858 -2.83967 1.34633 -2.80810 1.30400 -0.79318 1.39558 -0.77551 -2.87269 0.67235 2.81443 -1.34260 -1.39086 0.75122 2.87737 2.81974 -1.32137 0.80478 0.00077 2.07341 -2.10475 2.10708 -2.10348 0.00156 -2.07125 0.00138 2.10641 -3.09832 1.10837 -1.02273 1.13366 -0.94284 -3.07394 -0.99666 -3.07316 1.07893 1.03320 -1.02818 -3.13909 -2.10856 2.11325 0.00234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000386 0.000043 0.008257 0.001556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.694184e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 13 14 14 4 5 8 16 6 9 17 7 10 18 7 11 19 20 21 12 22 23 12 24 25 11 26 27 28 29 13 30 31 32 15 33 34 35 1.4963 1.3986 1.2527 1.5895 1.5594 1.5547 1.1065 1.5593 1.5539 1.1065 1.5578 1.5603 1.1035 1.558 1.5598 1.1034 1.1044 1.1051 1.5548 1.105 1.1098 1.5517 1.1096 1.1032 1.5765 1.1054 1.1054 1.1054 1.1054 1.5252 1.1091 1.107 1.1061 1.5139 1.1039 1.1039 1.0991 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 13 4 4 4 5 5 8 3 3 3 6 6 9 3 3 3 7 7 10 4 4 4 7 7 11 5 5 5 6 6 20 3 3 3 12 12 22 4 4 4 12 12 24 5 5 5 11 11 26 6 6 6 10 10 28 8 8 8 9 9 13 1 1 1 12 12 31 1 1 2 14 14 14 33 33 34 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 5 8 16 8 16 16 6 9 17 9 17 17 7 10 18 10 18 18 7 11 19 11 19 19 6 20 21 20 21 21 12 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 9 13 30 13 30 30 12 31 32 31 32 32 2 15 15 33 34 35 34 35 35 116.0144 102.9384 105.7725 111.5612 116.0737 110.4364 109.7889 102.921 105.6767 111.5059 116.0448 110.4154 109.9827 102.2032 107.9961 113.8138 101.1883 116.2412 114.0 102.1248 108.1334 113.7737 101.1959 116.1998 114.0216 94.4617 113.7647 112.9196 113.7549 112.979 108.5613 104.7872 112.5186 110.2666 112.6169 109.4253 107.2281 104.8736 110.3484 112.957 109.0279 112.3571 107.2558 103.1542 111.8274 110.7733 112.5282 111.0971 107.4986 103.182 110.811 111.7798 111.0773 112.4984 107.5293 103.0458 112.4411 108.8612 114.9781 108.881 108.4081 107.4585 108.4451 108.1436 111.9858 112.5314 108.1379 123.0086 110.4671 126.5243 110.1312 110.1239 109.7223 107.1938 109.817 109.818 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 13 13 5 5 5 8 8 8 16 16 16 4 4 4 8 8 8 16 16 16 4 4 4 5 5 5 16 16 16 3 3 3 9 9 9 17 17 17 3 3 3 6 6 6 17 17 17 3 3 3 10 10 10 18 18 18 3 3 3 7 7 7 18 18 18 4 4 4 11 11 11 19 19 19 4 4 4 7 7 7 19 19 19 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 8 8 8 9 9 9 30 30 30 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 13 13 13 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 12 31 32 2 15 6 9 17 6 9 17 6 9 17 7 10 18 7 10 18 7 10 18 12 22 23 12 22 23 12 22 23 7 11 19 7 11 19 7 11 19 12 24 25 12 24 25 12 24 25 6 20 21 6 20 21 6 20 21 11 26 27 11 26 27 11 26 27 5 20 21 5 20 21 5 20 21 10 28 29 10 28 29 10 28 29 9 13 30 9 13 30 9 13 30 8 13 30 8 13 30 8 13 30 6 28 29 6 28 29 6 28 29 1 31 32 1 31 32 1 31 32 33 34 35 33 34 -179.6217 -58.383 58.6581 0.1043 -179.9193 0.2253 -121.9336 118.5888 122.4683 0.3094 -119.1683 -118.199 119.6421 0.1645 34.7344 -71.4653 160.8855 -80.2843 173.516 45.8668 153.9435 47.7438 -79.9054 23.3859 146.0702 -94.2687 136.7914 -100.5243 19.1367 -97.1093 25.575 145.2361 -35.1004 71.1198 -161.1214 79.777 -174.0028 -46.2441 -154.2255 -48.0053 79.7535 -23.9539 93.3224 -146.6318 -137.2603 -19.984 100.0617 96.524 -146.1998 -26.154 -55.174 63.2401 -172.441 56.2333 174.6475 -61.0337 -179.7275 -61.3133 63.0055 71.4574 -49.7042 -169.5955 -35.4491 -156.6107 83.4979 -161.0006 77.8378 -42.0536 55.3098 -63.1124 172.528 -56.2227 -174.6449 60.9955 179.7292 61.307 -63.0527 -71.4552 169.5872 49.6631 35.4103 -83.5472 156.5287 160.9282 41.9707 -77.9534 -38.275 -162.6545 77.2042 -160.8955 74.725 -45.4163 79.9521 -44.4273 -164.5687 38.5162 161.2147 -76.9488 -79.6591 43.0394 164.8759 161.5816 -75.7199 46.1166 0.0209 118.7935 -120.6085 120.7056 -120.5218 0.0763 -118.7012 0.0715 120.6695 -177.5358 63.4737 -58.5963 64.9595 -54.0309 -176.1009 -57.1327 -176.1232 61.8068 59.1489 -58.8612 -179.8545 -120.8757 121.1142 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 0 188.13789999999995 AuxInfo=1/0/N:15,10,11,8,9,7,13,14,12,5,6,3,4,2,1/E:(2,3)(4,5)(10,11)(12,13)/CRV:8.3,14.1/rA:35OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6s10;s8s9;s1s12;s1s2;s14;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310208 0.000000 4.771992 6.488300 0.000000 4.383734 6.360992 1.549449 0.000000 5.965093 7.469285 1.542780 2.417244 0.000000 5.518591 7.309592 2.417228 1.542831 2.234847 0.000000 5.743007 7.167266 2.404693 2.404710 1.531585 1.531480 0.000000 3.765829 5.180348 1.530273 2.458519 2.595529 3.475205 3.139719 0.000000 2.949562 4.930943 2.458502 1.530198 3.475175 2.595397 3.139612 2.389658 0.000000 7.093294 8.803872 2.498590 2.937231 1.541007 2.411195 2.370172 3.906035 4.351276 0.000000 6.839806 8.710991 2.937154 2.498507 2.411101 1.540917 2.370021 4.351263 3.905814 1.538840 0.000000 2.388970 4.215332 2.407853 2.407849 3.706041 3.706028 3.844301 1.527613 1.527737 4.824919 4.824822 0.000000 1.418181 2.722171 3.784266 3.784274 4.888113 4.888090 4.813872 2.541650 2.541787 6.164160 6.164051 1.518675 0.000000 1.369085 1.223532 6.036043 5.694723 7.145255 6.728978 6.834177 4.897509 4.220369 8.352882 8.111242 3.661478 2.363080 0.000000 2.350618 2.407602 7.082163 6.502576 8.253717 7.534395 7.868745 6.114543 5.024528 9.329233 8.900175 4.722511 3.669232 1.498657 0.000000 5.294020 7.093641 1.096600 2.194592 2.198715 3.169682 3.353568 2.163736 3.202346 2.660317 3.265905 2.946811 4.379985 6.590277 7.574254 0.000000 4.761902 6.917888 2.194597 1.096591 3.169670 2.198826 3.353588 3.202325 2.163684 3.265945 2.660317 2.946791 4.379975 6.115935 6.746674 2.332263 0.000000 6.434473 7.689661 2.225805 3.401455 1.091874 3.276287 2.231899 2.826403 4.265090 2.216834 3.388826 4.199793 5.208082 7.524999 8.751318 2.724024 4.168741 0.000000 5.621971 7.390679 3.401447 2.225858 3.276309 1.091885 2.231799 4.265097 2.826248 3.388924 2.216777 4.199773 5.208047 6.752162 7.408703 4.168769 2.724154 4.269611 0.000000 5.086740 6.279621 2.700877 2.700903 2.212655 2.212558 1.093293 2.869551 2.869471 3.382597 3.382448 3.452429 4.122700 6.053094 7.155059 3.776102 3.776123 2.648581 2.648465 0.000000 6.744244 8.053715 3.404671 3.404703 2.204246 2.204181 1.095702 4.167323 4.167224 2.616969 2.616851 4.927074 5.821294 7.776686 8.803553 4.259931 4.259972 2.646019 2.645957 1.780496 0.000000 4.205268 5.427789 2.181857 3.360250 3.205444 4.437851 4.053920 1.095135 3.357349 4.428974 5.108925 2.183103 2.958473 5.246102 6.500537 2.343373 3.914281 3.169533 5.295462 3.843155 5.021043 0.000000 4.027344 5.054910 2.187144 3.018153 2.646589 3.639109 2.884753 1.096209 2.805864 4.148974 4.637764 2.178729 2.689144 4.977712 6.303444 3.024000 3.956708 2.644771 4.348995 2.329285 3.789729 1.763407 0.000000 3.133527 4.755164 3.017931 2.186756 3.638781 2.645883 2.884214 2.805980 1.096174 4.637363 4.148203 2.179116 2.689819 4.191596 5.055087 3.956538 3.023658 4.348784 2.643984 2.328908 3.789180 3.857192 2.791848 0.000000 2.835496 5.005265 3.359704 2.179640 4.436404 3.202084 4.051755 3.358685 1.095272 5.106531 4.425367 2.186012 2.962458 4.082271 4.568955 3.913930 2.340827 5.294622 3.165511 3.841856 5.018539 4.216843 3.858219 1.763125 0.000000 7.376756 9.173831 2.688155 3.299286 2.207661 3.186190 3.340742 4.127906 4.762589 1.094470 2.198228 5.044455 6.468199 8.679806 9.628520 2.382053 3.343960 2.716665 4.178968 4.274666 3.699510 4.435138 4.584138 5.253794 5.440670 0.000000 8.021987 9.613528 3.461667 3.940947 2.185370 3.145335 2.791580 4.744360 5.289577 1.095837 2.173586 5.774416 7.033289 9.237802 10.258788 3.657179 4.326141 2.480377 3.991089 3.812836 2.603310 5.228276 4.806340 5.430221 6.079019 1.773475 0.000000 7.687569 9.486910 3.940990 3.461706 3.145358 2.185355 2.791481 5.289680 4.744219 2.173674 1.095966 5.774425 7.033271 8.911750 9.675053 4.326226 3.657300 3.991089 2.480328 3.812727 2.603179 6.081650 5.430736 4.805583 5.224409 2.924651 2.289820 0.000000 6.999844 9.036879 3.299352 2.688126 3.186265 2.207724 3.340779 4.762692 4.127753 2.198322 1.094653 5.044443 6.468183 8.320788 8.983686 3.344037 2.382026 4.179042 2.716694 4.274689 3.699577 5.442880 5.254292 4.583485 4.431386 2.361746 2.924648 1.773694 0.000000 2.621734 4.618995 2.760232 2.751105 4.252666 4.244151 4.617682 2.162272 2.144411 5.158070 5.153163 1.098732 2.149692 3.921243 4.785830 2.898892 2.885790 4.781680 4.767199 4.400279 5.713323 2.433096 3.069470 3.055014 2.407999 5.159371 6.184667 6.178709 5.151930 0.000000 2.062936 2.683914 4.030705 4.024787 4.833685 4.826505 4.513452 2.796706 2.783594 6.207923 6.203974 2.164522 1.096882 2.636925 4.011336 4.821758 4.814291 5.077428 5.064379 3.639746 5.413158 3.368292 2.503494 2.486918 3.352112 6.675762 6.963573 6.958448 6.670292 3.067363 0.000000 2.061278 2.699659 4.214396 4.534219 5.340423 5.705747 5.501141 2.794393 3.482053 6.663204 6.868457 2.151582 1.096525 2.644393 4.014989 4.648211 5.081072 5.484457 6.147267 4.830056 6.503396 2.795425 2.958463 3.714621 3.931633 6.859276 7.513565 7.783855 7.163392 2.490768 1.782173 0.000000 2.625358 3.101627 7.175136 6.618450 8.474576 7.793780 8.245499 6.268395 5.239443 9.467860 9.056087 4.831378 3.966087 2.133022 1.092874 7.517757 6.705093 8.999854 7.735506 7.632044 9.236751 6.546830 6.628697 5.487396 4.691681 9.648389 10.454254 9.896659 9.021456 4.642305 4.555462 4.189912 0.000000 2.624560 3.101651 7.058806 6.265555 8.153846 7.158200 7.608767 6.263975 4.789308 9.139692 8.546051 4.830268 3.965187 2.132876 1.092783 7.617055 6.489202 8.749458 6.886742 6.928497 8.490469 6.809040 6.433978 4.728415 4.199844 9.506171 10.052812 9.243301 8.617201 4.969255 4.190945 4.557771 1.797401 0.000000 3.287021 2.546870 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13230 0.85935 0.94858 0.87015 1.03111 1.18988 1.24106 0.15270 0.36481 0.42692 1.13249 0.85920 0.97539 0.84215 1.26107 1.10861 1.02791 0.41413 0.28525 0.32216 1.17431 0.81402 0.72255 0.56756 0.87397 0.85818 0.90070 0.02938 0.01765 0.13014 1.17431 0.81402 0.72228 0.56962 0.86911 0.87239 0.89154 0.01943 0.06209 0.10389 1.17433 0.81405 0.72660 0.58184 0.86378 0.91161 0.84849 0.02688 0.23245 0.03192 1.17433 0.81405 0.72659 0.58052 0.86602 0.90083 0.85685 0.03463 0.18828 0.06502 1.17427 0.81415 0.72392 0.62271 0.92437 0.85895 0.89434 0.32464 0.08627 0.12710 1.17425 0.81412 0.72208 0.65183 0.86353 0.90083 0.92216 0.11023 0.18306 0.26846 1.17425 0.81412 0.72339 0.64065 0.87554 0.89697 0.91321 0.11758 0.18541 0.23513 1.17427 0.81418 0.72478 0.61567 0.89319 0.85862 0.92000 0.16248 0.09373 0.24422 1.17427 0.81418 0.72473 0.61571 0.88051 0.87508 0.91606 0.13405 0.12446 0.24213 1.17428 0.81404 0.72665 0.54110 0.86849 0.86526 0.91020 0.01344 0.02086 0.11651 1.17431 0.81410 0.74677 0.61494 0.83782 0.83445 0.95724 0.07197 0.10876 0.21249 1.17458 0.81403 0.81147 0.19023 0.82065 0.87602 0.77238 0.07159 0.07280 0.12310 1.17413 0.81429 0.72834 0.70188 0.92293 0.90124 0.94029 0.19297 0.18053 0.21171 0.52509 0.23105 0.52513 0.23350 0.52442 0.22529 0.52433 0.22549 0.52177 0.24046 0.51859 0.25109 0.52106 0.24591 0.51890 0.25493 0.51957 0.25967 0.51985 0.23606 0.52089 0.26746 0.52095 0.24364 0.52094 0.24418 0.52081 0.26737 0.52075 0.23552 0.51764 0.25647 0.51903 0.24522 0.50816 0.24701 0.50815 0.24704 0.50863 0.24793 -1.6550 1.1443 1.2151 2.3505 -97.5191 -91.3011 -90.5364 8.6231 6.7702 -2.4178 -4.4003 1.8178 2.5825 8.6231 6.7702 -2.4178 -12.4816 -2.7974 4.5514 5.9227 48.1485 30.0402 -2.6931 0.2604 1.8332 -10.0727 -5245.7841 -608.6001 -353.8586 227.7136 187.8446 -10.2511 -7.1202 -6.7424 -1.1574 -982.2943 -933.7544 -160.3129 -46.2211 3.4348 -0.8212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,10,11,8,9,7,13,14,12,5,6,3,4,2,1/E:(2,3)(4,5)(10,11)(12,13)/CRV:8.3,14.1/rA:35OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6s10;s8s9;s1s12;s1s2;s14;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331085 0.000000 4.880387 6.573556 0.000000 4.491647 6.454540 1.589470 0.000000 6.098115 7.572053 1.559383 2.463334 0.000000 5.655218 7.427538 2.462988 1.559321 2.287303 0.000000 5.870689 7.265377 2.425993 2.424744 1.557815 1.557995 0.000000 3.846320 5.236850 1.554701 2.507373 2.641955 3.544425 3.188426 0.000000 3.038020 5.004886 2.505134 1.553879 3.537769 2.640789 3.180151 2.431950 0.000000 7.234406 8.921894 2.523818 2.981209 1.560303 2.457650 2.409274 3.961676 4.418543 0.000000 6.981499 8.837261 2.978631 2.525587 2.457540 1.559840 2.409185 4.420284 3.962283 1.576507 0.000000 2.436078 4.245979 2.463446 2.461706 3.774248 3.775017 3.894744 1.554842 1.551663 4.904372 4.904258 0.000000 1.496309 2.753028 3.835709 3.850977 4.951590 4.972155 4.870096 2.560119 2.594708 6.244055 6.254796 1.525182 0.000000 1.398577 1.252658 6.170992 5.829580 7.304820 6.893246 6.988982 5.004473 4.333973 8.522508 8.282320 3.734275 2.455741 0.000000 2.393413 2.473490 7.237919 6.661850 8.438392 7.728946 8.054771 6.237265 5.164436 9.524537 9.099544 4.814511 3.783150 1.513850 0.000000 5.411907 7.192872 1.106460 2.245725 2.204730 3.216332 3.377200 2.192288 3.264483 2.664963 3.298363 3.023628 4.449429 6.734973 7.736863 0.000000 4.874204 7.025799 2.245037 1.106479 3.219065 2.204420 3.377103 3.262647 2.194073 3.304517 2.669153 3.019104 4.467026 6.255976 6.908200 2.401722 0.000000 6.563458 7.784230 2.244797 3.456601 1.103542 3.341094 2.272621 2.869295 4.332451 2.247897 3.450609 4.265911 5.262019 7.679709 8.928889 2.728666 4.229978 0.000000 5.760537 7.514697 3.456525 2.244137 3.340726 1.103394 2.272177 4.340939 2.869757 3.450494 2.247632 4.267163 5.298592 6.918740 7.610713 4.227378 2.726714 4.347496 0.000000 5.201835 6.364022 2.719912 2.717151 2.243466 2.243507 1.104410 2.909347 2.897246 3.429460 3.429229 3.483579 4.161565 6.195570 7.328890 3.802443 3.800025 2.691652 2.690957 0.000000 6.877846 8.153060 3.436116 3.435580 2.233569 2.234464 1.105077 4.222616 4.214988 2.667998 2.668575 4.983777 5.879488 7.936123 8.998116 4.292266 4.293324 2.689282 2.689923 1.793852 0.000000 4.276503 5.469197 2.225757 3.432271 3.258716 4.522740 4.110620 1.104996 3.415909 4.496435 5.195455 2.227105 2.972179 5.339077 6.606470 2.396434 4.005786 3.211466 5.385976 3.886994 5.082965 0.000000 4.108418 5.107953 2.200946 3.046842 2.679287 3.686582 2.910340 1.109827 2.828496 4.196689 4.693410 2.190217 2.693728 5.086295 6.429399 3.049938 4.000389 2.682544 4.402434 2.343756 3.819829 1.783021 0.000000 3.241451 4.832263 3.036775 2.201108 3.669785 2.681961 2.895327 2.819894 1.109610 4.685807 4.198625 2.182102 2.726256 4.324505 5.230709 3.994310 3.055170 4.380318 2.694211 2.320323 3.806480 3.881967 2.773338 0.000000 2.898695 5.059861 3.434529 2.229062 4.519554 3.257973 4.100454 3.414754 1.103166 5.200599 4.503204 2.219651 3.016017 4.166107 4.684962 4.015583 2.407750 5.380131 3.208737 3.868772 5.072904 4.295128 3.886841 1.781692 0.000000 7.497946 9.274239 2.702168 3.342604 2.222414 3.237658 3.381768 4.164707 4.822803 1.105428 2.245606 5.113483 6.534242 8.828975 9.800385 2.369017 3.387218 2.736910 4.245986 4.318940 3.757935 4.485066 4.619836 5.298018 5.536011 0.000000 8.180015 9.745682 3.493982 3.998823 2.209034 3.209962 2.851173 4.808771 5.373531 1.105380 2.227502 5.864247 7.123080 9.425137 10.474281 3.662298 4.375753 2.510571 4.075720 3.881331 2.679372 5.296522 4.865814 5.496497 6.187130 1.782879 0.000000 7.843123 9.629841 3.997018 3.495525 3.210400 2.209103 2.851993 5.377177 4.809161 2.227247 1.105376 5.864706 7.137997 9.098068 9.890221 4.369894 3.665718 4.076573 2.510623 3.882055 2.681238 6.184816 5.507132 4.869072 5.301390 2.987382 2.371912 0.000000 7.118556 9.147576 3.337719 2.703512 3.236633 2.221407 3.381126 4.820958 4.167856 2.245236 1.105432 5.111950 6.548707 8.469035 9.157375 3.377848 2.373176 4.245070 2.736790 4.317975 3.758432 5.524127 5.302760 4.626639 4.498183 2.423040 2.988073 1.783229 0.000000 2.630004 4.628714 2.828289 2.824587 4.334148 4.331803 4.685214 2.182307 2.179778 5.253366 5.251494 1.109056 2.150462 3.958910 4.840400 2.993847 2.985598 4.856890 4.853053 4.446391 5.790239 2.471182 3.086160 3.080636 2.467292 5.243685 6.287549 6.285613 5.239359 0.000000 2.124285 2.694632 4.116327 4.105978 4.933587 4.925646 4.594976 2.866736 2.840637 6.321405 6.316664 2.194502 1.107010 2.711112 4.105105 4.923174 4.908316 5.175582 5.160857 3.703758 5.492535 3.432155 2.558137 2.518805 3.383324 6.778217 7.090826 7.085365 6.770231 3.091908 0.000000 2.119688 2.695650 4.292879 4.631434 5.421153 5.811576 5.571257 2.836110 3.559701 6.763953 6.983311 2.200551 1.106071 2.707962 4.099877 4.749744 5.205890 5.550204 6.256117 4.878272 6.571763 2.829609 2.981617 3.760430 4.015168 6.948812 7.617718 7.910620 7.273378 2.534121 1.791984 0.000000 2.660073 3.181855 7.314247 6.762849 8.640333 7.970516 8.413528 6.375114 5.366788 9.641486 9.234693 4.916519 4.078515 2.158822 1.103857 7.664337 6.853749 9.158154 7.919882 7.788746 9.414129 6.640474 6.741300 5.649654 4.807302 9.798034 10.645488 10.088904 9.174631 4.689310 4.649417 4.286545 0.000000 2.657769 3.182949 7.210697 6.412867 8.344563 7.351224 7.805526 6.387976 4.918218 9.336671 8.741762 4.910825 4.077632 2.158739 1.103870 7.769383 6.626212 8.938339 7.089285 7.117909 8.700686 6.916513 6.567367 4.914513 4.289940 9.676131 10.276662 9.457397 8.779201 5.005563 4.294080 4.643788 1.776915 0.000000 3.336707 2.630446 8.209889 7.685797 9.364236 8.704329 8.941896 7.124391 6.166663 10.509591 10.110523 5.771507 4.595816 2.150070 1.099116 8.735234 7.979656 9.796078 8.561412 8.147728 9.851078 7.447483 7.223324 6.134393 5.732774 10.812971 11.432264 10.878103 10.210081 5.845390 4.784428 4.781156 1.802551 1.802573 0.000000 1.8329994 0.2395984 0.2294259 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= 187 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7730 LenP2D= 25722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.13D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.571346547323 -656.703362790283 -0.132016242961 -656.835859076017 -0.132496285734 -655.763452831375 1.072406244642 -656.827642051311 -1.064189219936 -656.954451777019 -0.126809725708 -656.955337351020 -0.000885574002 -656.955615661039 -0.000278310018 -656.955641376680 -0.000025715642 -656.956061945424 -0.000420568744 -656.956061907378 0.000000038046 -656.956062126483 -0.000000219105 -656.956062372477 -0.000000245995 -656.956062439921 -0.000000067443 -656.956062440422 -0.000000000501 -656.956062440436 -0.000000000015 -656.956062440466 -0.000000000030 -656.956062440 17 6.546947900264e+02 -3.611631511729e+03 1.259516247147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168243005. IVT= 129580 IEndB= 129580 NGot= 2818572288 MDV= 2653813124 LenX= 2653813124 LenY= 2653776583 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.51132810e-01 4.50197292e-01 4.78054158e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007056022 0.022147451 0.011438086 0.004286411 -0.037115294 -0.024292305 -0.006386821 -0.009086292 -0.000528407 -0.002494547 0.010626135 -0.002962359 -0.005669045 -0.013735299 0.002780520 -0.000441101 0.015273357 0.000520904 0.003924225 -0.001311870 -0.005695255 0.002088260 -0.009244235 0.008532842 0.001888291 0.011177024 0.007266939 -0.006554791 -0.008416270 0.002082314 -0.003016996 0.010654019 0.000046593 0.010353541 0.003083015 -0.008970032 -0.025873096 -0.024957766 0.000819018 0.013639711 0.032250519 0.015293911 0.007496660 0.001204920 -0.001686617 -0.003406623 -0.003343268 0.004583036 -0.002011733 0.005073998 0.003759548 -0.000404625 -0.008005610 -0.000727245 0.002590672 0.007169987 -0.002187453 0.005614096 -0.001455638 -0.003982389 -0.003692729 0.000209730 -0.004362712 0.001006714 -0.007183458 0.002072208 0.000620166 -0.000476719 -0.007709775 0.000643577 -0.001677924 -0.007604013 0.004084123 0.004995568 0.000175676 -0.001398336 -0.004051370 0.005709651 -0.005163275 -0.004186645 -0.001784359 -0.003333339 0.005291531 -0.002702948 0.000473249 0.005215404 0.004620316 0.001623977 -0.001035460 0.006241519 -0.001008254 -0.002631225 -0.006965575 0.004252459 -0.007591898 -0.000792259 -0.001529052 0.004688803 0.006631916 -0.003039742 0.007422976 0.002248117 0.003781954 -0.000978195 -0.001869412 0.037115294 0.008760643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -656.968707464059 -656.968829431104 -0.000121967045 -656.968829770957 -0.000000339853 -656.969124868835 -0.000295097878 -656.969124031048 0.000000837787 -656.969125329379 -0.000001298331 -656.969125287189 0.000000042191 -656.969125379776 -0.000000092587 -656.969125380290 -0.000000000515 -656.969125380338 -0.000000000048 -656.969125380343 -0.000000000005 -656.969125380 11 6.536076064495e+02 -3.575747641161e+03 1.242345735272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168243005. IVT= 129580 IEndB= 129580 NGot= 2818572288 MDV= 2653813124 LenX= 2653813124 LenY= 2653776583 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798536 -18.755369 -10.025226 -9.948014 -9.905680 -9.903123 -9.894485 -9.893896 -9.892513 -9.890945 -9.890849 -9.886355 -9.886098 -9.884590 -9.884581 -1.000262 -0.923133 -0.794076 -0.743572 -0.694547 -0.662117 -0.659284 -0.627073 -0.608757 -0.592155 -0.514680 -0.508668 -0.499571 -0.486622 -0.462034 -0.449122 -0.434247 -0.427393 -0.424341 -0.417696 -0.400154 -0.392887 -0.367985 -0.365235 -0.359557 -0.355974 -0.333644 -0.323006 -0.312243 -0.307597 -0.303836 -0.299639 -0.290126 -0.288988 -0.281782 -0.272650 -0.269357 -0.261779 -0.258338 -0.251775 -0.248141 -0.221286 -0.040619 0.052431 0.076856 0.081800 0.094875 0.101577 0.104022 0.106850 0.110145 0.114750 0.123183 0.128870 0.132463 0.137441 0.142585 0.149520 0.158703 0.161039 0.167814 0.171226 0.176723 0.179940 0.185005 0.191932 0.193493 0.199580 0.200876 0.208341 0.216022 0.220660 0.231808 0.237438 0.249448 0.250546 0.258798 0.265076 0.274893 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85927 0.95267 0.89511 1.00990 1.17240 1.22927 0.18141 0.38879 0.43881 1.13254 0.85916 0.97682 0.85798 1.27157 1.07970 1.02302 0.43220 0.28895 0.32966 1.17438 0.81404 0.72199 0.58598 0.86220 0.84265 0.89374 0.03083 0.03225 0.12402 1.17438 0.81404 0.72185 0.58751 0.85688 0.85868 0.88356 0.02236 0.07103 0.10085 1.17439 0.81408 0.72563 0.59593 0.85374 0.90230 0.84011 0.03361 0.22241 0.04108 1.17439 0.81408 0.72558 0.59477 0.85610 0.89087 0.84926 0.04025 0.18136 0.07282 1.17433 0.81417 0.72298 0.63762 0.91690 0.84499 0.88548 0.30303 0.09392 0.13056 1.17431 0.81414 0.72074 0.67003 0.85070 0.89059 0.91472 0.11032 0.18547 0.24944 1.17431 0.81415 0.72257 0.65947 0.86462 0.88805 0.90531 0.12038 0.19149 0.20915 1.17434 0.81420 0.72370 0.63500 0.88522 0.84412 0.91222 0.16254 0.10296 0.22353 1.17434 0.81420 0.72365 0.63490 0.87232 0.86148 0.90799 0.13529 0.13234 0.22077 1.17433 0.81407 0.72587 0.55552 0.85868 0.85434 0.90634 0.01123 0.01947 0.12189 1.17444 0.81408 0.74775 0.64347 0.81150 0.81822 0.94667 0.07317 0.11833 0.20128 1.17469 0.81405 0.81343 0.21847 0.80697 0.85689 0.76011 0.06519 0.07069 0.12638 1.17417 0.81432 0.72681 0.71505 0.91693 0.89334 0.93459 0.19358 0.17670 0.21069 0.52052 0.25384 0.52048 0.25597 0.51851 0.24408 0.51847 0.24366 0.51703 0.25694 0.51487 0.26297 0.51650 0.25358 0.51347 0.27690 0.51384 0.28405 0.51584 0.24214 0.51609 0.27975 0.51638 0.25655 0.51638 0.25703 0.51606 0.27955 0.51571 0.25290 0.51220 0.26198 0.51322 0.24963 0.50339 0.25009 0.50337 0.25028 0.50573 0.24962 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.260053 -0.251607 -0.082079 -0.091144 -0.203287 -0.199477 -0.523993 -0.580465 -0.549502 -0.477833 -0.477275 -0.041760 -0.348909 0.293117 -0.756191 0.225632 0.223555 0.237412 0.237864 0.226030 0.222167 0.229922 0.209634 0.202108 0.242027 0.204165 0.227076 0.226591 0.204393 0.231394 0.225828 0.237144 0.246516 0.246356 0.244643 0.00000 -6.58040793e-01 4.72809494e-01 4.90775816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6726 1.2018 1.2474 2.4079 -96.6390 -90.6787 -91.2507 9.3670 7.1005 -2.2734 -3.7829 2.1775 1.6054 9.3670 7.1005 -2.2734 -5.9252 -2.3146 4.7213 6.1316 52.9072 33.0661 -3.1619 0.2334 2.5796 -9.2628 -5394.2665 -621.6799 -361.1409 261.3461 199.4387 -10.5224 -8.5415 -9.1970 -2.7914 -1009.6468 -975.8685 -164.6969 -45.1983 4.5837 -0.6683 0 -656.9691254 4.054E-9 9.669E-5 -2.8124897,1.6188938,1.1935959,6.9641268,5.2790298,-1.690217 C01 [X(C13H20O2)] -0.6580408 0.4728095 0.4907758 @ 0.000371776 0.000034483 -0.000148653 -0.000046613 0.000309617 0.000229757 -0.000031986 0.000048737 0.000000424 -0.000122221 -0.000018337 0.000052878 0.000043792 -0.000086179 0.000036171 0.000049386 0.000042311 -0.000008998 -0.000021753 0.000000124 0.000050715 -0.000032290 0.000060562 -0.000114677 0.000039202 -0.000007440 -0.000099214 -0.000011633 -0.000032343 0.000002181 0.000031575 0.000035236 0.000038456 -0.000014753 -0.000119483 0.000036559 0.000049741 -0.000073618 -0.000067346 -0.000362348 -0.000451279 -0.000188810 -0.000134353 0.000256271 0.000218519 0.000026679 -0.000016108 0.000018132 0.000029064 0.000001872 0.000015290 -0.000025249 -0.000016071 -0.000004239 -0.000012557 0.000022578 -0.000003005 -0.000013562 -0.000003445 -0.000016366 -0.000034454 -0.000005917 -0.000027656 0.000009257 -0.000042319 0.000036319 0.000005392 -0.000028372 0.000047687 0.000028878 0.000043299 0.000019861 0.000026449 0.000051876 0.000017540 0.000007411 -0.000018401 -0.000015917 -0.000032433 -0.000017627 -0.000023459 -0.000005691 0.000028475 -0.000029275 0.000004935 0.000021568 -0.000006860 -0.000018188 0.000031983 0.000014122 -0.000047133 0.000048248 0.000008045 -0.000009288 -0.000013555 0.000045726 0.000085616 -0.000050326 -0.000025506 0.000064617 -0.000027418 -0.000070474 0.000102732 -0.000009004 -0.000037929 188.13789999999995 AuxInfo=1/0/N:15,10,11,8,9,7,13,14,12,5,6,3,4,2,1/E:(2,3)(4,5)(10,11)(12,13)/CRV:8.3,14.1/rA:35OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6s10;s8s9;s1s12;s1s2;s14;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000115844 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,10,11,8,9,7,13,14,12,5,6,3,4,2,1/E:(2,3)(4,5)(10,11)(12,13)/CRV:8.3,14.1/rA:35OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6s10;s8s9;s1s12;s1s2;s14;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31864.inp" -scrdir="/scratch/" chk=000115844-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000115844 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000443 0.000119 0.028397 0.007580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.442939e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1022.8251724659 190 440 190 57 57 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 35 35 35 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 0 188.13789999999995 AuxInfo=1/0/N:15,10,11,8,9,7,13,14,12,5,6,3,4,2,1/E:(2,3)(4,5)(10,11)(12,13)/CRV:8.3,14.1/rA:35OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6s10;s8s9;s1s12;s1s2;s14;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331085 0.000000 4.880387 6.573556 0.000000 4.491647 6.454541 1.589470 0.000000 6.098115 7.572053 1.559383 2.463334 0.000000 5.655218 7.427538 2.462989 1.559321 2.287302 0.000000 5.870689 7.265377 2.425994 2.424745 1.557814 1.557996 0.000000 3.846321 5.236850 1.554701 2.507373 2.641955 3.544425 3.188426 0.000000 3.038020 5.004886 2.505134 1.553879 3.537768 2.640790 3.180151 2.431951 0.000000 7.234405 8.921894 2.523818 2.981209 1.560303 2.457649 2.409273 3.961675 4.418543 0.000000 6.981499 8.837261 2.978631 2.525586 2.457539 1.559839 2.409185 4.420283 3.962283 1.576507 0.000000 2.436078 4.245979 2.463446 2.461706 3.774248 3.775017 3.894745 1.554843 1.551664 4.904372 4.904257 0.000000 1.496309 2.753028 3.835709 3.850977 4.951590 4.972155 4.870096 2.560120 2.594708 6.244055 6.254795 1.525182 0.000000 1.398577 1.252658 6.170992 5.829580 7.304819 6.893245 6.988982 5.004473 4.333973 8.522507 8.282319 3.734275 2.455741 0.000000 2.393413 2.473490 7.237919 6.661850 8.438391 7.728947 8.054772 6.237265 5.164437 9.524537 9.099543 4.814512 3.783150 1.513850 0.000000 5.411907 7.192872 1.106459 2.245724 2.204730 3.216332 3.377200 2.192288 3.264483 2.664963 3.298363 3.023628 4.449429 6.734973 7.736864 0.000000 4.874203 7.025799 2.245037 1.106479 3.219064 2.204419 3.377103 3.262647 2.194073 3.304516 2.669152 3.019104 4.467026 6.255976 6.908201 2.401721 0.000000 6.563458 7.784230 2.244798 3.456601 1.103542 3.341094 2.272621 2.869294 4.332451 2.247897 3.450609 4.265911 5.262019 7.679709 8.928889 2.728666 4.229977 0.000000 5.760537 7.514697 3.456525 2.244138 3.340726 1.103394 2.272177 4.340940 2.869757 3.450493 2.247632 4.267164 5.298592 6.918740 7.610714 4.227378 2.726714 4.347497 0.000000 5.201835 6.364022 2.719913 2.717151 2.243466 2.243508 1.104410 2.909346 2.897246 3.429460 3.429228 3.483579 4.161565 6.195570 7.328890 3.802443 3.800024 2.691652 2.690957 0.000000 6.877846 8.153060 3.436116 3.435580 2.233568 2.234464 1.105077 4.222616 4.214988 2.667997 2.668574 4.983777 5.879488 7.936123 8.998116 4.292266 4.293324 2.689282 2.689923 1.793852 0.000000 4.276502 5.469196 2.225758 3.432271 3.258716 4.522740 4.110621 1.104996 3.415908 4.496436 5.195455 2.227104 2.972179 5.339077 6.606469 2.396434 4.005786 3.211466 5.385977 3.886993 5.082965 0.000000 4.108418 5.107953 2.200946 3.046842 2.679287 3.686583 2.910340 1.109827 2.828496 4.196689 4.693410 2.190217 2.693728 5.086295 6.429399 3.049938 4.000388 2.682544 4.402434 2.343755 3.819829 1.783021 0.000000 3.241450 4.832263 3.036776 2.201109 3.669785 2.681962 2.895328 2.819894 1.109610 4.685807 4.198625 2.182102 2.726256 4.324504 5.230709 3.994310 3.055170 4.380318 2.694212 2.320323 3.806480 3.881967 2.773338 0.000000 2.898694 5.059861 3.434528 2.229062 4.519554 3.257973 4.100454 3.414755 1.103165 5.200598 4.503203 2.219652 3.016018 4.166107 4.684963 4.015583 2.407750 5.380131 3.208738 3.868772 5.072904 4.295128 3.886841 1.781692 0.000000 7.497945 9.274239 2.702168 3.342604 2.222414 3.237658 3.381768 4.164707 4.822803 1.105429 2.245606 5.113482 6.534242 8.828974 9.800385 2.369016 3.387217 2.736910 4.245985 4.318940 3.757935 4.485067 4.619836 5.298018 5.536010 0.000000 8.180015 9.745681 3.493982 3.998823 2.209034 3.209962 2.851173 4.808770 5.373531 1.105380 2.227502 5.864246 7.123079 9.425136 10.474281 3.662297 4.375752 2.510571 4.075720 3.881331 2.679372 5.296522 4.865814 5.496498 6.187130 1.782878 0.000000 7.843123 9.629841 3.997018 3.495526 3.210400 2.209103 2.851993 5.377177 4.809162 2.227246 1.105376 5.864706 7.137997 9.098068 9.890222 4.369894 3.665718 4.076573 2.510623 3.882056 2.681237 6.184816 5.507132 4.869073 5.301390 2.987382 2.371912 0.000000 7.118556 9.147576 3.337719 2.703513 3.236633 2.221406 3.381127 4.820958 4.167856 2.245236 1.105433 5.111951 6.548708 8.469034 9.157375 3.377848 2.373176 4.245070 2.736790 4.317975 3.758432 5.524128 5.302761 4.626640 4.498182 2.423041 2.988073 1.783229 0.000000 2.630003 4.628714 2.828289 2.824586 4.334148 4.331803 4.685215 2.182308 2.179778 5.253366 5.251494 1.109056 2.150462 3.958909 4.840400 2.993847 2.985598 4.856890 4.853053 4.446390 5.790239 2.471183 3.086160 3.080636 2.467291 5.243685 6.287549 6.285613 5.239360 0.000000 2.124286 2.694632 4.116328 4.105979 4.933587 4.925647 4.594977 2.866737 2.840638 6.321406 6.316664 2.194503 1.107011 2.711111 4.105105 4.923175 4.908317 5.175583 5.160858 3.703758 5.492536 3.432155 2.558137 2.518805 3.383325 6.778217 7.090827 7.085366 6.770232 3.091908 0.000000 2.119689 2.695650 4.292879 4.631435 5.421154 5.811577 5.571258 2.836111 3.559702 6.763954 6.983311 2.200552 1.106072 2.707962 4.099877 4.749745 5.205891 5.550205 6.256118 4.878272 6.571764 2.829609 2.981617 3.760430 4.015169 6.948812 7.617718 7.910621 7.273379 2.534121 1.791984 0.000000 2.660073 3.181856 7.314246 6.762848 8.640333 7.970516 8.413528 6.375114 5.366788 9.641485 9.234692 4.916519 4.078514 2.158822 1.103857 7.664337 6.853749 9.158154 7.919882 7.788745 9.414129 6.640473 6.741300 5.649654 4.807301 9.798033 10.645487 10.088904 9.174631 4.689309 4.649417 4.286545 0.000000 2.657769 3.182949 7.210696 6.412867 8.344562 7.351224 7.805525 6.387976 4.918218 9.336670 8.741761 4.910825 4.077632 2.158739 1.103870 7.769383 6.626211 8.938339 7.089285 7.117909 8.700686 6.916512 6.567367 4.914512 4.289940 9.676130 10.276661 9.457397 8.779201 5.005562 4.294079 4.643788 1.776914 0.000000 3.336708 2.630446 8.209889 7.685797 9.364236 8.704329 8.941896 7.124391 6.166664 10.509591 10.110523 5.771507 4.595816 2.150071 1.099116 8.735235 7.979657 9.796078 8.561413 8.147728 9.851078 7.447483 7.223325 6.134393 5.732775 10.812971 11.432264 10.878104 10.210081 5.845390 4.784428 4.781157 1.802552 1.802574 0.000000 C13H20O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,10,11,8,9,7,13,14,12,5,6,3,4,2,1/E:(2,3)(4,5)(10,11)(12,13)/CRV:8.3,14.1/rA:35OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6s10;s8s9;s1s12;s1s2;s14;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8329993 0.2395984 0.2294259 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= 8515 NPrTT= 42570 LenC2= 7730 LenP2D= 25722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.13D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.610229510554 -656.728903327752 -0.118673817198 -656.818400150127 -0.089496822375 -656.046346483510 0.772053666617 -656.891108945701 -0.844762462191 -656.960062848919 -0.068953903218 -656.968464950407 -0.008402101488 -656.968969322227 -0.000504371820 -656.969009005024 -0.000039682797 -656.969132606654 -0.000123601630 -656.969132342859 0.000000263795 -656.969132801892 -0.000000459033 -656.969132874101 -0.000000072210 -656.969132903809 -0.000000029708 -656.969132905103 -0.000000001294 -656.969132905134 -0.000000000031 -656.969132905149 -0.000000000015 -656.969132905 17 6.536075058303e+02 -3.575747570257e+03 1.242345759055e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243325. IVT= 129900 IEndB= 129900 NGot= 2818572288 MDV= 2653812804 LenX= 2653812804 LenY= 2653776263 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123656. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 1.37D+02 3.27D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 2.08D+01 1.29D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 4.06D-02 2.43D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 1.17D-05 3.87D-04. 49 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 6.89D-10 3.45D-06. 3 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 5.76D-14 3.56D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 472 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.505 -1.327 126.273 -2.048 -3.027 112.810 230.176 5.080 219.716 -11.056 -16.130 206.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1547.800S 2017-08-29T01:58:57.000+02:00 -18.79854 -18.75537 -10.02523 -9.94802 -9.90568 -9.90312 -9.89448 -9.89390 -9.89251 -9.89095 -9.89085 -9.88635 -9.88610 -9.88459 -9.88458 -1.00026 -0.92313 -0.79407 -0.74357 -0.69455 -0.66212 -0.65928 -0.62707 -0.60875 -0.59215 -0.51468 -0.50867 -0.49957 -0.48662 -0.46203 -0.44912 -0.43425 -0.42739 -0.42434 -0.41770 -0.40015 -0.39289 -0.36799 -0.36524 -0.35956 -0.35597 -0.33364 -0.32301 -0.31224 -0.30760 -0.30383 -0.29964 -0.29013 -0.28899 -0.28178 -0.27265 -0.26936 -0.26178 -0.25834 -0.25177 -0.24814 -0.22129 -0.04062 0.05243 0.07686 0.08179 0.09487 0.10158 0.10402 0.10685 0.11014 0.11475 0.12318 0.12887 0.13246 0.13744 0.14259 0.14952 0.15870 0.16104 0.16781 0.17123 0.17672 0.17994 0.18500 0.19193 0.19349 0.19958 0.20087 0.20834 0.21602 0.22066 0.23181 0.23744 0.24945 0.25054 0.25880 0.26507 0.27489 0.28113 0.28300 0.28938 0.29366 0.30095 0.31504 0.32250 0.32881 0.33355 0.34291 0.35439 0.36382 0.37885 0.38859 0.40211 0.41246 0.42253 0.43403 0.43541 0.44793 0.45506 0.46546 0.46878 0.47578 0.48121 0.48378 0.48917 0.49283 0.51527 0.52597 0.54410 0.55084 0.57137 0.58239 0.60042 0.63104 0.65099 0.66040 0.69172 0.70107 0.71022 0.73067 0.78012 0.80393 0.85726 0.86109 0.86597 0.88587 0.91711 0.93777 0.94002 0.97703 0.98115 1.00608 1.02931 1.03960 1.04689 1.05203 1.07291 1.08313 1.09579 1.10742 1.11752 1.12541 1.13982 1.15388 1.18784 1.20289 1.21767 1.22711 1.23285 1.26162 1.31196 1.32177 1.37032 1.39889 1.49956 1.51329 1.55007 1.63576 1.72073 22.37579 22.45725 22.53368 22.58622 22.59773 22.61150 22.63094 22.66044 22.66458 22.68933 22.69523 22.69981 22.71973 41.50727 41.52537 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.260030 -0.251602 -0.081999 -0.091220 -0.203329 -0.199466 -0.524041 -0.580447 -0.549535 -0.477779 -0.477299 -0.041753 -0.348996 0.293105 -0.756189 0.225614 0.223578 0.237414 0.237877 0.226058 0.222188 0.229912 0.209635 0.202136 0.242039 0.204156 0.227064 0.226594 0.204402 0.231385 0.225852 0.237159 0.246519 0.246356 0.244644 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C C C C C C C C C -0.260030 -0.251602 0.143615 0.132357 0.034086 0.038411 -0.075794 -0.140901 -0.105360 -0.046559 -0.046304 0.189632 0.114015 0.293105 -0.018670 0.00000 6.52286745e-01 4.98044827e-01 -4.73124561e-01 1.72505189e+02 -1.32706236e+00 1.26272747e+02 -2.04771558e+00 -3.02656326e+00 1.12809810e+02 -38.1227 -15.3690 -0.0005 -0.0004 -0.0003 3.2690 12.4506 25.7443 45.3910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.0962 24.1508 45.3485 56.3837 104.6506 139.2945 175.2463 216.0566 232.5201 261.7950 281.6141 335.2584 392.3507 411.4627 455.0451 493.6274 524.6131 543.6922 567.1867 622.5239 666.1297 729.7343 749.6586 781.3840 815.0297 828.7737 853.4921 861.4328 884.7821 891.0764 905.8085 920.4343 933.7265 940.6310 945.5365 961.7091 1000.7100 1002.1567 1024.7236 1034.4379 1041.5275 1042.9246 1046.0297 1057.0403 1091.3547 1108.4983 1121.9181 1136.5141 1141.2517 1173.3229 1176.5819 1185.2537 1202.0299 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