Gaussian 09 GINC-KIMIK2079 CBGUSER 000274491 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:10,11,12,15,9,8,7,14,13,5,6,4,1,3,2/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:33OOO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s1s3s6;s2s4s7;s2;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4259.inp" -scrdir="/scratch/" chk=000274491.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274491 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 15 15 15 13 30 14 15 13 14 6 7 10 11 8 12 13 9 14 16 9 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 1.381 0.9941 1.3822 1.4517 1.2085 1.2077 1.5792 1.5668 1.5263 1.5352 1.5514 1.531 1.5256 1.5418 1.509 1.1196 1.5363 1.1029 1.1089 1.1094 1.1029 1.0945 1.0994 1.0991 1.0969 1.0974 1.0971 1.0994 1.0962 1.0972 1.0938 1.0947 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 14 6 6 6 9 9 17 7 7 7 8 8 19 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 1 1 3 2 2 4 2 2 2 31 31 32 1 2 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 14 14 14 15 15 15 15 15 15 30 15 7 10 11 10 11 11 8 12 13 12 13 13 9 14 16 14 16 16 9 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 4 7 7 31 32 33 32 33 33 112.2639 116.8588 101.9437 113.4833 110.1121 111.0922 110.755 109.2949 104.4932 113.7249 111.2141 110.5493 109.8 107.0652 106.2758 112.7593 108.4758 111.5257 109.7159 108.0316 107.12 111.464 110.6671 111.5675 110.7908 105.2932 106.91 110.8821 110.8503 110.7012 111.5626 105.9985 113.0698 110.7993 110.8338 107.4179 106.5035 107.9709 111.8222 112.1878 111.77 107.9036 105.9877 106.8199 111.6049 111.2484 111.6148 107.8539 107.1142 107.1713 118.6856 111.3703 129.938 121.2701 108.5419 130.1749 108.7836 102.8348 110.3094 112.0033 110.6482 111.9617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 15 15 14 14 14 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 5 5 5 12 12 12 13 13 13 5 5 5 8 8 8 13 13 13 5 5 8 8 12 12 5 5 5 14 14 14 16 16 16 5 5 9 9 16 16 6 6 6 17 17 17 18 18 18 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 14 14 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 3 6 4 7 31 32 33 8 12 13 8 12 13 8 12 13 9 14 16 9 14 16 9 14 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 17 18 9 17 18 9 17 18 27 28 29 27 28 29 27 28 29 1 3 1 3 1 3 8 19 20 8 19 20 8 19 20 2 4 2 4 2 4 7 19 20 7 19 20 7 19 20 -0.3785 178.8095 -1.5333 179.6586 -74.4851 166.6095 47.0506 35.636 -85.0027 154.0371 155.1709 34.5321 -86.4281 -81.9575 157.4038 36.4436 -33.4401 -155.9195 84.4704 -154.6474 82.8732 -36.7369 83.6906 -38.7888 -158.3989 -60.5227 60.1294 179.976 53.6458 174.2979 -65.8555 176.1566 -63.1913 56.6553 -66.1203 55.2749 175.234 -178.1111 -56.7159 63.2433 59.1765 -179.4283 -59.4691 -25.2158 -147.5199 95.658 97.5162 -24.788 -141.61 -144.5758 93.1201 -23.702 -65.628 54.8897 174.5458 177.198 -62.2843 57.3719 57.6276 178.1453 -62.1986 63.9782 -116.9509 179.1334 -1.7957 -60.8156 118.2553 18.6342 -102.1247 140.4261 141.8906 21.1317 -96.3176 -98.4515 140.7896 23.3404 -79.5155 101.8179 161.0003 -17.6664 40.3511 -138.3156 4.2735 125.1476 -117.0685 126.513 -112.6129 5.171 -116.5218 4.3522 122.1362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7539 LenP2D= 25617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.13D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00260 0.00311 0.00367 0.00422 0.00481 0.00597 0.00859 0.01932 0.01937 0.02150 0.02353 0.03699 0.04029 0.04215 0.04536 0.04672 0.04764 0.04810 0.04953 0.05038 0.05304 0.05368 0.05495 0.05530 0.05570 0.05672 0.05686 0.05887 0.06152 0.06573 0.07256 0.07396 0.08177 0.09950 0.10163 0.10295 0.10558 0.13153 0.14495 0.14957 0.15608 0.15966 0.15993 0.16000 0.16000 0.16002 0.16018 0.16026 0.16043 0.16124 0.16152 0.16390 0.16875 0.19060 0.22515 0.24494 0.24839 0.24901 0.25326 0.25709 0.26443 0.26707 0.27815 0.28424 0.28939 0.29537 0.29926 0.30147 0.31407 0.32044 0.32696 0.32766 0.33385 0.33391 0.33767 0.33795 0.33844 0.33992 0.34016 0.34035 0.34101 0.34139 0.34271 0.34292 0.34425 0.34446 0.39007 0.48558 0.49152 0.50636 0.85946 1.01129 RFO step: Lambda=-1.62718064D-07. 1 2 0.00069649 0.00000034 0.00000294 0.00000293 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 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 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 2.66174 1.88260 2.65171 2.80361 2.36463 2.36762 3.03468 2.99399 2.91705 2.93358 2.95051 2.93848 2.89076 2.93334 2.86954 2.08822 2.94639 2.08680 2.08344 2.08552 2.08636 2.08591 2.08603 2.08737 2.08843 2.08473 2.08681 2.08016 2.08706 2.08888 2.08467 2.07682 2.08436 1.89207 2.01709 1.74189 1.99528 1.92421 1.95190 1.93757 1.90848 1.80950 1.96504 1.93129 1.93036 1.92769 1.89908 1.84394 1.97979 1.86964 1.96986 1.93500 1.86424 1.86197 1.92441 1.91827 1.95560 1.94063 1.86367 1.85264 1.91214 1.93290 1.93966 1.95752 1.86958 1.95345 1.93248 1.91892 1.89072 1.87044 1.89585 1.92869 1.96584 1.92881 1.88713 1.87341 1.87666 1.95354 1.93031 1.91830 1.90081 1.88388 1.87470 2.10060 1.96025 2.22230 2.13236 1.93352 2.21727 1.92663 1.82912 1.92388 1.94115 1.90191 1.94061 -0.00201 -3.13512 -0.01516 3.11761 -1.04382 -3.13543 1.05820 0.71032 -1.37655 2.77721 2.79585 0.70899 -1.42044 -1.32908 2.86724 0.73781 -0.68807 -2.85472 1.37584 -2.80512 1.31142 -0.74120 1.34126 -0.82539 -2.87801 -1.06239 1.04911 -3.13906 0.90077 3.01228 -1.17589 3.05411 -1.11757 0.97744 -1.17320 0.93952 3.03893 -3.08679 -0.97407 1.12534 1.03460 -3.13586 -1.03646 -0.48449 -2.61193 1.62134 1.62592 -0.50152 -2.55144 -2.55386 1.60188 -0.44804 -1.10772 1.01521 3.08228 -3.12299 -1.00005 1.06702 1.03982 -3.12043 -1.05336 1.28254 -1.84985 -3.00713 0.14366 -0.88512 2.26567 0.40940 -1.68640 2.53827 2.58226 0.48647 -1.57205 -1.61033 2.57706 0.51855 -1.53370 1.59854 2.65295 -0.49799 0.52206 -2.62888 0.05254 2.13035 -2.06056 2.16016 -2.04522 0.04705 -2.03891 0.03890 2.13118 -0.00002 0.00000 -0.00013 0.00005 0.00007 0.00001 -0.00003 0.00001 -0.00002 0.00006 0.00000 0.00011 -0.00006 -0.00003 -0.00004 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00021 0.00060 0.00055 0.00022 0.00061 0.00056 -0.00036 -0.00031 -0.00047 -0.00099 -0.00095 -0.00111 -0.00049 -0.00044 -0.00060 -0.00012 -0.00014 -0.00003 0.00035 0.00034 0.00045 -0.00024 -0.00025 -0.00014 0.00063 0.00066 0.00070 0.00073 0.00076 0.00080 0.00103 0.00106 0.00110 0.00068 0.00069 0.00072 0.00067 0.00068 0.00071 -0.00002 -0.00001 0.00002 -0.00045 -0.00033 -0.00038 -0.00036 -0.00024 -0.00029 0.00009 0.00021 0.00016 -0.00101 -0.00088 -0.00058 -0.00046 -0.00131 -0.00119 0.00072 0.00076 0.00090 0.00067 0.00071 0.00085 0.00083 0.00088 0.00102 0.00081 0.00093 0.00099 0.00112 0.00090 0.00103 -0.00091 -0.00100 -0.00109 -0.00102 -0.00111 -0.00120 -0.00099 -0.00108 -0.00117 2.66173 1.88264 2.65146 2.80378 2.36479 2.36769 3.03427 2.99397 2.91696 2.93391 2.95058 2.93905 2.89044 2.93318 2.86938 2.08831 2.94635 2.08675 2.08344 2.08555 2.08634 2.08588 2.08598 2.08730 2.08840 2.08468 2.08678 2.08010 2.08699 2.08884 2.08463 2.07679 2.08429 1.89192 2.01719 1.74199 1.99573 1.92418 1.95200 1.93719 1.90825 1.80958 1.96518 1.93183 1.92994 1.92772 1.89874 1.84374 1.97983 1.86964 1.96992 1.93498 1.86435 1.86195 1.92431 1.91834 1.95565 1.94064 1.86366 1.85266 1.91206 1.93299 1.93965 1.95762 1.86946 1.95353 1.93242 1.91891 1.89070 1.87033 1.89597 1.92875 1.96576 1.92876 1.88716 1.87336 1.87676 1.95342 1.93013 1.91823 1.90107 1.88392 1.87480 2.10031 1.96051 2.22233 2.13234 1.93360 2.21721 1.92660 1.82896 1.92384 1.94118 1.90200 1.94071 -0.00211 -3.13512 -0.01532 3.11757 -1.04424 -3.13578 1.05785 0.71014 -1.37634 2.77737 2.79606 0.70959 -1.41989 -1.32885 2.86785 0.73838 -0.68843 -2.85503 1.37537 -2.80611 1.31048 -0.74231 1.34077 -0.82583 -2.87862 -1.06252 1.04898 -3.13909 0.90112 3.01262 -1.17545 3.05387 -1.11782 0.97730 -1.17257 0.94019 3.03963 -3.08606 -0.97331 1.12614 1.03563 -3.13481 -1.03536 -0.48381 -2.61125 1.62205 1.62660 -0.50084 -2.55073 -2.55388 1.60187 -0.44802 -1.10817 1.01488 3.08190 -3.12335 -1.00029 1.06673 1.03991 -3.12022 -1.05320 1.28153 -1.85074 -3.00772 0.14320 -0.88643 2.26448 0.41012 -1.68563 2.53917 2.58293 0.48718 -1.57120 -1.60949 2.57794 0.51956 -1.53289 1.59947 2.65394 -0.49688 0.52297 -2.62785 0.05162 2.12934 -2.06166 2.15913 -2.04634 0.04585 -2.03990 0.03782 2.13001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000019 0.002910 0.000696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.914368e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 15 15 15 13 30 14 15 13 14 6 7 10 11 8 12 13 9 14 16 9 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 1.4085 0.9962 1.4032 1.4836 1.2513 1.2529 1.6059 1.5844 1.5436 1.5524 1.5613 1.555 1.5297 1.5523 1.5185 1.105 1.5592 1.1043 1.1025 1.1036 1.1041 1.1038 1.1039 1.1046 1.1051 1.1032 1.1043 1.1008 1.1044 1.1054 1.1032 1.099 1.103 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 14 6 6 6 9 9 17 7 7 7 8 8 19 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 1 1 3 2 2 4 2 2 2 31 31 32 1 2 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 14 14 14 15 15 15 15 15 15 30 15 7 10 11 10 11 11 8 12 13 12 13 13 9 14 16 14 16 16 9 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 4 7 7 31 32 33 32 33 33 108.4078 115.571 99.8029 114.3208 110.2492 111.8356 111.0148 109.348 103.6769 112.5885 110.6547 110.6017 110.4486 108.8095 105.6497 113.4336 107.1222 112.8648 110.8672 106.8132 106.6831 110.2608 109.9088 112.0476 111.1897 106.7806 106.1482 109.5578 110.7469 111.1343 112.1576 107.119 111.9247 110.7229 109.9463 108.3305 107.1683 108.6241 110.5059 112.6341 110.5129 108.1246 107.3387 107.5249 111.9299 110.5987 109.9107 108.9085 107.9382 107.4126 120.3554 112.3143 127.3282 122.175 110.7825 127.0402 110.3878 104.8007 110.2304 111.2197 108.9715 111.1887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 15 15 14 14 14 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 5 5 5 12 12 12 13 13 13 5 5 5 8 8 8 13 13 13 5 5 8 8 12 12 5 5 5 14 14 14 16 16 16 5 5 9 9 16 16 6 6 6 17 17 17 18 18 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 14 14 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 9 9 9 9 9 9 9 9 3 6 4 7 31 32 33 8 12 13 8 12 13 8 12 13 9 14 16 9 14 16 9 14 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 17 18 9 17 18 9 17 18 27 28 29 27 28 29 27 28 29 1 3 1 3 1 3 8 19 20 8 19 20 8 19 20 2 4 2 4 2 4 7 19 20 7 19 20 7 19 -0.1149 -179.6293 -0.8687 178.6259 -59.8065 -179.6469 60.6306 40.6982 -78.8704 159.1223 160.1904 40.6219 -81.3854 -76.1505 164.2809 42.2736 -39.4236 -163.5633 78.8298 -160.7213 75.139 -42.4678 76.8485 -47.2912 -164.898 -60.8706 60.1098 -179.8548 51.6105 172.5908 -67.3738 174.9876 -64.0321 56.0034 -67.2193 53.8308 174.118 -176.8603 -55.8102 64.477 59.2782 -179.6718 -59.3845 -27.7591 -149.6528 92.8957 93.1584 -28.7352 -146.1868 -146.3256 91.7808 -25.6708 -63.4679 58.1675 176.6017 -178.9339 -57.2985 61.1357 59.5772 -178.7873 -60.3532 73.4842 -105.9888 -172.296 8.2309 -50.7138 129.8132 23.4567 -96.6235 145.4322 147.9527 27.8725 -90.0718 -92.265 147.6549 29.7105 -87.8744 91.5897 152.003 -28.533 29.912 -150.6239 3.0103 122.0598 -118.0615 123.7678 -117.1827 2.696 -116.8209 2.2286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:10,11,12,15,9,8,7,14,13,5,6,4,1,3,2/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:33OOO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s1s3s6;s2s4s7;s2;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.957106 0.000000 2.229279 6.542117 0.000000 6.257022 2.258815 6.060080 0.000000 2.986814 3.105208 3.537730 3.444159 0.000000 2.402029 4.523625 2.480922 4.547537 1.579189 0.000000 4.456714 2.348227 4.601618 2.467217 1.566850 2.443971 0.000000 3.750057 4.792995 2.876963 4.177332 2.475286 1.551421 2.472912 0.000000 4.799440 3.694611 4.235434 2.920759 2.487201 2.484037 1.541779 1.536316 0.000000 3.135280 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7.975703 8.805341 1.817253 0.000000 8.264589 2.132936 8.432456 2.708616 5.196064 6.524538 4.140462 6.458144 5.055978 5.358944 5.421503 7.063080 7.729638 2.737274 1.102994 4.269446 7.206470 6.954541 4.916702 5.199358 5.501672 6.366970 4.680638 6.388074 5.685996 4.725105 7.384362 6.477928 8.025683 9.100714 1.795746 1.816779 0.000000 1.1580901 0.3717992 0.3502274 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7522 LenP2D= 25478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.10D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -729.542380751326 -729.681842949292 -0.139462197966 -729.795029557715 -0.113186608423 -728.954035606198 0.840993951516 -729.862689187597 -0.908653581399 -729.943188211615 -0.080499024018 -729.950798358970 -0.007610147356 -729.950967966686 -0.000169607716 -729.950979939522 -0.000011972836 -729.950983982106 -0.000004042584 -729.951224636366 -0.000240654260 -729.951224732360 -0.000000095994 -729.951224854067 -0.000000121707 -729.951224946807 -0.000000092740 -729.951224972150 -0.000000025343 -729.951224972512 -0.000000000362 -729.951224972542 -0.000000000029 -729.951224972531 0.000000000010 -729.951224973 18 7.272636513350e+02 -3.956289259689e+03 1.374175338020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36062394e-01 -8.89992361e-01 7.30548511e-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 8 8 8 8 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 0.000123503 -0.028852449 0.011279787 -0.006532572 -0.010682095 0.015327420 -0.029420922 0.045642925 -0.042143833 0.019769743 0.040382270 -0.051365995 0.000451376 -0.004672038 0.002667939 -0.004807382 0.008756928 -0.006686781 -0.002497925 0.009641084 0.007672930 -0.008440615 0.007200811 -0.006853209 0.006530405 0.010344234 -0.002243992 0.000062755 -0.011364704 -0.000502687 0.001041766 0.001898268 -0.007946292 -0.001435617 -0.007491562 0.009905435 0.022830087 -0.025769625 0.029809922 -0.019394074 -0.029055810 0.046296435 0.004235126 -0.003907583 0.003324745 -0.000200457 -0.001145714 -0.009118295 -0.001630793 -0.001318373 0.001410245 0.000523346 -0.002699478 0.002214688 0.000128568 -0.002989121 0.002470730 0.001066518 0.000151005 0.001097924 0.000302132 0.002360459 0.006202227 -0.002531623 -0.001528398 -0.001443605 0.003227724 -0.000016767 -0.001600228 -0.004226765 -0.002752490 0.000299132 -0.000580991 0.004448694 -0.002487117 0.005387823 -0.002001288 0.000610430 0.000095214 -0.001782795 0.000559189 0.004662052 0.002344377 0.003265777 -0.003884568 0.004123663 -0.000778686 0.000349225 0.004520926 -0.001176830 0.004140257 -0.002945455 -0.006356793 0.006083019 -0.003176071 -0.001574679 0.004573664 0.002336174 -0.002135934 0.051365995 0.013388179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.964213011924 -729.964243539276 -0.000030527351 -729.964242344981 0.000001194295 -729.964243831375 -0.000001486394 -729.964243862471 -0.000000031096 -729.964243874968 -0.000000012497 -729.964243875933 -0.000000000965 -729.964243875986 -0.000000000053 -729.964243876019 -0.000000000033 -729.964243876 9 7.264548318984e+02 -3.925199780341e+03 1.359145223477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812013 -18.808346 -18.768183 -18.760958 -10.035717 -10.026329 -9.951588 -9.933959 -9.932582 -9.918258 -9.894804 -9.892507 -9.892411 -9.882724 -9.879463 -1.017875 -1.007322 -0.936077 -0.929456 -0.789398 -0.710210 -0.691024 -0.665309 -0.628952 -0.610767 -0.598595 -0.565394 -0.537278 -0.494835 -0.485210 -0.454777 -0.432264 -0.425306 -0.419883 -0.416897 -0.413201 -0.405513 -0.389475 -0.376728 -0.373872 -0.358843 -0.355185 -0.351612 -0.341040 -0.339528 -0.331972 -0.322608 -0.314635 -0.305435 -0.301535 -0.289111 -0.282175 -0.278876 -0.275740 -0.272390 -0.258107 -0.232660 -0.225883 -0.060024 -0.044511 0.030515 0.042275 0.076113 0.084709 0.088847 0.094495 0.101791 0.111432 0.116419 0.122114 0.127998 0.133578 0.141872 0.147589 0.149164 0.160873 0.166221 0.168992 0.169407 0.183651 0.184123 0.188569 0.196905 0.208152 0.221931 0.226455 0.230349 0.234247 0.242862 0.249090 0.254420 0.258994 0.261739 0.269447 0.282979 0.292086 0.295266 0.310044 0.318803 0.327440 0.334268 0.351336 0.360425 0.371451 0.381907 0.390676 0.403130 0.408657 0.412016 0.426748 0.440118 0.448034 0.465541 0.479758 0.489947 0.498454 0.504609 0.526773 0.533580 0.547504 0.570503 0.588802 0.601393 0.610787 0.639495 0.655147 0.673166 0.705955 0.718727 0.746087 0.761855 0.774073 0.808670 0.829175 0.832545 0.834986 0.843065 0.857736 0.864690 0.914317 0.935028 0.957427 0.983590 0.991004 0.999340 1.035420 1.047621 1.053558 1.056544 1.084519 1.091163 1.105569 1.138262 1.142458 1.157969 1.162627 1.184713 1.203655 1.228358 1.237485 1.241637 1.268395 1.324913 1.344571 1.378489 1.461362 1.531520 1.664454 1.701669 1.763530 1.776762 22.370945 22.493721 22.505715 22.548077 22.606408 22.626339 22.666034 22.676090 22.688782 22.701658 22.714119 41.474566 41.511002 41.558256 41.572949 29.115809 29.115835 29.116624 29.116722 15.955992 15.955894 15.958426 15.958132 15.960432 15.955731 15.957453 15.955745 15.956980 15.955430 15.955573 2.503799 2.487628 2.859095 2.824203 1.334777 1.510114 1.380780 1.572729 1.384400 1.476484 1.626089 1.527586 1.551077 1.635505 1.685595 1.165551 1.309802 1.270012 2.047730 1.435392 1.455264 1.688742 1.319893 1.542455 1.398843 1.423932 1.065079 1.353397 1.556189 1.356542 1.228743 1.243342 1.524945 1.561420 1.930869 1.397654 1.395785 2.024608 1.414517 1.656898 2.303785 2.397573 2.407819 2.295060 2.311650 1.565391 1.909288 1.236323 1.251685 1.149171 1.239974 1.260668 1.298785 1.467508 1.244815 1.347455 1.101081 1.187850 2.028287 1.245049 1.267155 1.121224 1.261200 1.477565 1.353576 1.254079 1.552933 1.276422 1.673618 1.473809 1.283564 1.653743 1.529240 1.417042 1.415223 1.325256 1.670781 1.355073 1.769332 1.676556 1.605073 1.760808 1.599161 1.795795 1.809131 1.990996 2.130099 1.697254 1.493292 2.460137 2.206754 1.835048 2.306367 2.046299 2.053233 2.281158 2.208521 2.308729 2.727327 2.104325 2.074486 2.509556 2.472027 1.987859 2.148823 1.929778 2.123807 1.975558 2.588015 2.096551 2.269981 2.309265 2.584798 2.349766 2.449461 2.573581 2.770569 2.455313 2.786286 2.819367 2.905617 2.679716 2.680091 2.826874 2.981935 2.946597 2.848847 3.045778 3.019690 3.038532 2.760155 2.612196 2.861197 2.783923 2.710268 2.755991 2.834605 2.654537 2.734015 2.802998 2.789568 2.740246 2.869535 2.696044 2.814739 2.714114 3.106099 2.921448 2.909252 2.984096 3.304080 3.165561 4.838579 5.038931 5.268900 5.392662 57.409723 57.402672 57.390968 57.406751 57.403690 57.394826 57.401818 57.400513 57.397579 57.388097 57.381977 105.852387 105.848490 105.839637 105.838305 7.264548318984D+02 PT2878.100S 2018-03-10T00:54:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O 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 -0.435990 -0.261074 -0.191706 -0.200525 0.287004 0.301853 -0.218882 -0.552469 -0.508618 -0.779995 -0.810058 -0.819075 0.076392 0.146749 -0.510216 0.265285 0.220102 0.266491 0.262672 0.225531 0.224357 0.248172 0.237132 0.239926 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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 1.13237 0.85934 0.95254 0.89840 1.13017 1.09159 1.22043 0.36245 0.33037 0.45155 1.13243 0.85924 0.95329 0.89782 1.03289 1.16767 1.20708 0.22916 0.37072 0.41962 1.13253 0.85914 0.97569 0.85983 1.13856 1.19852 1.03929 0.35426 0.38940 0.28047 1.13253 0.85914 0.97561 0.85848 1.23329 1.10155 1.04216 0.39440 0.37118 0.26670 1.17448 0.81388 0.72730 0.53359 0.79897 0.86119 0.86679 0.06630 -0.03235 -0.06728 1.17440 0.81385 0.72575 0.54862 0.83802 0.87261 0.85992 -0.01693 -0.01830 -0.08763 1.17431 0.81393 0.72328 0.61627 0.84463 0.87165 0.91686 0.05078 0.03845 0.15978 1.17428 0.81417 0.71997 0.65240 0.86635 0.85081 0.94475 0.11676 0.11317 0.28598 1.17428 0.81421 0.72036 0.63757 0.85717 0.86657 0.93900 0.10322 0.13599 0.25138 1.17422 0.81423 0.72199 0.72272 0.93269 0.87027 0.91486 0.22525 0.15804 0.22025 1.17422 0.81422 0.72028 0.74166 0.92756 0.93082 0.85903 0.21535 0.25382 0.13065 1.17423 0.81425 0.72246 0.73845 0.92259 0.94162 0.84821 0.23852 0.25559 0.13783 1.17471 0.81369 0.80878 0.28278 0.84102 0.76548 0.80261 0.16986 0.10042 0.15219 1.17467 0.81373 0.80421 0.30310 0.87850 0.74538 0.79930 0.08910 0.12816 0.10236 1.17437 0.81432 0.75122 0.67174 0.71988 0.96064 0.94936 0.08449 0.19877 0.18062 0.51419 0.22268 0.51569 0.26928 0.51203 0.21409 0.51145 0.22382 0.51598 0.26154 0.51340 0.26291 0.50842 0.24929 0.51001 0.26535 0.51204 0.26251 0.51168 0.24046 0.51151 0.25959 0.51082 0.22943 0.51269 0.25975 0.51062 0.26738 0.47280 0.14911 0.51007 0.25101 0.51312 0.25372 0.50977 0.24705 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 O O O O 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 -0.429221 -0.269915 -0.227703 -0.235038 0.257126 0.289708 -0.209935 -0.538654 -0.499759 -0.754537 -0.767605 -0.793761 0.088470 0.161485 -0.505402 0.263128 0.215037 0.273886 0.264731 0.222478 0.223693 0.242287 0.224644 0.225453 0.247859 0.228900 0.259752 0.227559 0.222005 0.378086 0.238915 0.233152 0.243176 0.00000 2.80189323e-01 -8.02260453e-01 8.42705998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7122 -2.0391 2.1419 3.0419 -84.4696 -89.0608 -94.3991 -0.2033 0.0234 7.0001 4.8402 0.2490 -5.0893 -0.2033 0.0234 7.0001 42.4511 10.9804 6.3442 -5.1262 -51.5093 19.0453 -2.2100 -0.2008 -2.4440 -5.4597 -2542.3479 -796.1865 -601.6103 56.7861 14.6676 38.0669 21.5530 -6.4222 16.5948 -568.6836 -644.4511 -224.6817 77.7156 19.1808 11.0426 0 -729.9642439 8.299E-9 4.685E-5 3.598582,0.1851609,-3.783743,-0.1511222,0.0173726,5.2044254 C01 [X(C11H18O4)] 0.2801893 -0.8022605 0.842706 @ -0.000007011 0.000008622 -0.000024123 -0.000105901 0.000094837 -0.000051290 -0.000045101 0.000007464 -0.000050884 0.000000259 0.000014090 -0.000009684 -0.000089616 0.000039665 0.000125181 0.000041194 -0.000087593 -0.000217502 0.000066033 0.000024444 -0.000037368 0.000005956 0.000004011 0.000025463 -0.000021881 -0.000044457 0.000016457 0.000036461 0.000014347 -0.000041083 0.000011847 -0.000007590 -0.000061454 -0.000035080 0.000002961 0.000157458 0.000079743 -0.000004305 0.000159885 0.000023672 -0.000096543 0.000092569 0.000082284 0.000007005 -0.000045559 -0.000009708 0.000006148 0.000017439 -0.000000032 -0.000012975 -0.000003065 -0.000006871 0.000006444 -0.000000655 -0.000001512 0.000008146 -0.000008046 0.000005179 0.000007465 -0.000009955 0.000012668 -0.000014442 -0.000011792 0.000008883 0.000001474 0.000006250 -0.000002802 0.000003359 0.000007773 0.000008172 0.000002310 -0.000002671 -0.000001887 -0.000001224 0.000009221 -0.000016742 -0.000001928 0.000001082 -0.000007299 0.000017756 -0.000011271 -0.000000707 0.000002824 -0.000024090 0.000008262 -0.000012633 -0.000002049 -0.000001232 -0.000007631 0.000001893 -0.000002483 0.000006334 0.000005375 -0.000017986 0.000014977 -0.000005898 -0.000016765 -0.000003362 -0.000007607 196.11529999999993 AuxInfo=1/0/N:10,11,12,15,9,8,7,14,13,5,6,4,1,3,2/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:33OOO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s1s3s6;s2s4s7;s2;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000274491 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:10,11,12,15,9,8,7,14,13,5,6,4,1,3,2/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:33OOO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s1s3s6;s2s4s7;s2;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22776.inp" -scrdir="/scratch/" chk=000274491-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274491 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000754 0.000140 0.105974 0.030185 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.646201e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.6354822896 186 432 186 58 58 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 33 33 33 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 0 196.11529999999993 AuxInfo=1/0/N:10,11,12,15,9,8,7,14,13,5,6,4,1,3,2/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:33OOO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s1s3s6;s2s4s7;s2;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.252374 0.000000 2.308930 6.699510 0.000000 6.440946 2.326189 6.079423 0.000000 3.124857 3.270570 3.496062 3.409255 0.000000 2.441357 4.626526 2.495446 4.580292 1.605886 0.000000 4.555708 2.405613 4.590622 2.483467 1.584350 2.440372 0.000000 3.798492 4.886514 2.877565 4.251162 2.490453 1.561342 2.487313 0.000000 4.895161 3.733964 4.236562 2.967478 2.499301 2.503295 1.552259 1.559160 0.000000 3.214111 3.280676 4.449555 4.258709 1.543634 2.646418 2.590806 3.887390 3.869463 0.000000 3.508961 3.851069 3.349579 3.259503 1.552384 2.591217 2.585357 3.110756 3.146578 2.525970 0.000000 2.831849 5.063348 3.579867 5.565920 2.629669 1.554977 3.122278 2.562092 3.335022 3.005587 3.964608 0.000000 1.408533 5.842854 1.251310 5.621449 2.579139 1.529725 3.807311 2.539039 3.783765 3.340585 2.877871 2.508366 0.000000 5.718522 1.403225 5.722531 1.252888 2.594135 3.838526 1.518497 3.793191 2.558725 3.255924 2.972697 4.596770 5.038594 0.000000 7.531960 1.483608 7.927569 2.725024 4.575997 6.018450 3.778110 6.203574 4.956698 4.504988 4.822610 6.537699 7.145855 2.442804 0.000000 4.818294 2.427204 5.198340 3.268887 2.182239 2.781698 1.105039 3.015533 2.202864 2.665594 3.500477 2.870617 4.257695 2.120772 3.889710 0.000000 4.248869 5.657431 3.324901 5.147257 3.419984 2.202584 3.279209 1.104287 2.223297 4.663703 4.191653 2.598462 3.059630 4.644160 7.014964 3.527706 0.000000 3.956219 5.521015 2.407929 4.488286 3.006453 2.196740 3.220583 1.102509 2.211151 4.477227 3.080509 3.445327 2.560772 4.297678 6.722756 3.953553 1.771432 0.000000 5.503739 3.960469 4.529974 2.506398 3.048473 3.273589 2.185040 2.211280 1.103611 4.485385 3.171525 4.340708 4.312397 2.602962 4.943157 3.053313 2.948618 2.355923 0.000000 5.696462 4.068821 5.087008 3.505624 3.407055 3.255147 2.200594 2.224495 1.104052 4.608640 4.224641 3.675053 4.617683 3.073324 5.259505 2.396196 2.390568 2.975872 1.776009 0.000000 3.634552 3.377165 5.038481 4.753785 2.207630 2.929278 2.796149 4.149371 4.082618 1.103814 3.504782 2.707903 3.835671 3.591469 4.684770 2.412076 4.722382 4.938946 4.880546 4.592810 0.000000 2.541923 4.332873 4.174815 5.162955 2.192546 2.904961 3.550854 4.342930 4.647985 1.103877 2.807566 3.246032 3.079816 4.265240 5.466424 3.681459 5.084985 4.791016 5.237255 5.453214 1.789795 0.000000 4.166752 2.739747 5.288288 3.931654 2.183175 3.595039 2.892207 4.647854 4.334097 1.104587 2.729620 4.055699 4.279303 3.006262 3.719513 3.032852 5.509546 5.170439 4.776075 5.071861 1.777167 1.793729 0.000000 2.944995 4.762870 2.985229 4.328063 2.198461 2.891428 3.550290 3.686601 4.072711 2.767570 1.105150 4.209494 2.601111 4.027898 5.698611 4.347904 4.693354 3.524551 4.150957 5.150944 3.810344 2.594442 3.058572 0.000000 4.019950 4.361532 3.164176 3.176298 2.223754 2.812610 2.830056 2.775521 2.836432 3.509403 1.103191 4.328024 3.054055 3.207581 5.277636 3.875575 3.860723 2.433832 2.570108 3.932686 4.388019 3.825161 3.759356 1.787996 0.000000 4.425315 3.378125 4.429528 2.799913 2.197907 3.558876 2.868189 4.015252 3.684264 2.768196 1.104293 4.804586 3.950808 2.673706 4.076867 3.763545 5.105959 4.025768 3.554759 4.699365 3.768756 3.168791 2.509229 1.779952 1.780497 0.000000 2.518433 5.287784 3.965650 6.098624 2.925739 2.215443 3.703510 3.534188 4.240411 2.735993 4.232569 1.100776 2.773120 5.049628 6.723369 3.369347 3.673169 4.323032 5.209814 4.645926 2.312743 2.720746 3.807086 4.285550 4.815396 4.992412 0.000000 3.871913 4.560974 4.506178 5.265596 2.864562 2.201386 2.795480 2.790488 3.081689 3.204563 4.349068 1.104422 3.478024 4.216931 6.040921 2.217120 2.743713 3.843387 4.172245 3.146333 2.660606 3.742456 4.107923 4.816170 4.694492 5.036470 1.794264 0.000000 3.140729 6.086536 3.580606 6.415072 3.584511 2.193299 4.014840 2.811414 3.868073 4.073148 4.768875 1.105388 2.750816 5.526741 7.564694 3.792179 2.442604 3.580196 4.848308 4.071976 3.785452 4.186694 5.140120 4.931254 4.967624 5.702264 1.784126 1.781092 0.000000 0.996232 7.130774 2.359326 7.181098 3.981276 3.298440 5.446221 4.498662 5.689879 4.083379 4.082116 3.751785 1.965365 6.553489 8.357061 5.781595 4.916617 4.458466 6.202730 6.525358 4.573515 3.292882 4.952000 3.319938 4.501708 4.984366 3.439226 4.821127 3.893139 0.000000 7.497669 2.135039 7.825884 2.710159 4.648371 6.186896 4.124804 6.417179 5.273365 4.592981 4.547475 6.905432 7.134439 2.733787 1.103160 4.468102 7.336572 6.782068 5.109815 5.757313 5.003846 5.427693 3.694249 5.337583 5.004397 3.626598 7.053915 6.565436 7.944167 8.237193 0.000000 7.960878 2.059600 8.618167 3.791155 5.168152 6.600240 4.463733 6.945392 5.760715 4.792866 5.567368 6.922687 7.733796 3.322359 1.099006 4.349685 7.705220 7.552704 5.883031 5.998341 4.804999 5.714572 3.947076 6.354692 6.151041 4.837159 6.974107 6.376170 7.975703 8.805341 1.817252 0.000000 8.264588 2.132937 8.432455 2.708616 5.196064 6.524537 4.140462 6.458144 5.055978 5.358944 5.421503 7.063079 7.729637 2.737274 1.102994 4.269445 7.206470 6.954540 4.916702 5.199358 5.501672 6.366970 4.680637 6.388073 5.685996 4.725105 7.384362 6.477928 8.025683 9.100714 1.795746 1.816779 0.000000 C11H18O4 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 0 196.11529999999993 AuxInfo=1/0/N:10,11,12,15,9,8,7,14,13,5,6,4,1,3,2/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:33OOO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s1s3s6;s2s4s7;s2;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1580900 0.3717992 0.3502274 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= 8001 NPrTT= 40272 LenC2= 7522 LenP2D= 25478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.10D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -729.556757471866 -729.683978050285 -0.127220578419 -729.741299749244 -0.057321698959 -729.157515061725 0.583784687518 -729.921318504539 -0.763803442814 -729.961186009425 -0.039867504885 -729.963749915377 -0.002563905952 -729.963870774325 -0.000120858948 -729.963879917747 -0.000009143422 -729.963886941850 -0.000007024104 -729.964170438599 -0.000283496748 -729.964170835800 -0.000000397202 -729.964170822099 0.000000013702 -729.964170866157 -0.000000044058 -729.964170871944 -0.000000005786 -729.964170872241 -0.000000000297 -729.964170872320 -0.000000000079 -729.964170872316 0.000000000004 -729.964170872 18 7.264550886367e+02 -3.925200473687e+03 1.359145731888e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511299. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.42D-15 1.00D-09 XBig12= 1.41D+02 3.74D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.42D-15 1.00D-09 XBig12= 7.40D+01 2.30D+00. 99 vectors produced by pass 2 Test12= 7.42D-15 1.00D-09 XBig12= 1.65D-01 3.66D-02. 99 vectors produced by pass 3 Test12= 7.42D-15 1.00D-09 XBig12= 4.53D-05 4.22D-04. 54 vectors produced by pass 4 Test12= 7.42D-15 1.00D-09 XBig12= 3.96D-09 6.05D-06. 3 vectors produced by pass 5 Test12= 7.42D-15 1.00D-09 XBig12= 2.09D-13 4.31D-08. 1 vectors produced by pass 6 Test12= 7.42D-15 1.00D-09 XBig12= 1.67D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 454 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.549 -3.192 121.731 1.479 -3.827 110.305 216.299 -6.825 221.080 6.840 -31.243 201.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1987.100S 2018-03-10T01:02:49.000+01:00 -18.81201 -18.80833 -18.76818 -18.76093 -10.03571 -10.02632 -9.95158 -9.93394 -9.93258 -9.91827 -9.89481 -9.89251 -9.89240 -9.88272 -9.87947 -1.01787 -1.00731 -0.93607 -0.92944 -0.78939 -0.71021 -0.69102 -0.66530 -0.62895 -0.61077 -0.59859 -0.56539 -0.53727 -0.49483 -0.48520 -0.45478 -0.43226 -0.42530 -0.41988 -0.41689 -0.41319 -0.40550 -0.38947 -0.37673 -0.37387 -0.35884 -0.35518 -0.35161 -0.34104 -0.33952 -0.33197 -0.32261 -0.31463 -0.30543 -0.30153 -0.28911 -0.28217 -0.27887 -0.27573 -0.27239 -0.25810 -0.23265 -0.22587 -0.06002 -0.04450 0.03052 0.04229 0.07612 0.08472 0.08885 0.09450 0.10180 0.11143 0.11642 0.12212 0.12800 0.13358 0.14187 0.14759 0.14917 0.16087 0.16623 0.16899 0.16941 0.18367 0.18413 0.18858 0.19690 0.20816 0.22194 0.22646 0.23035 0.23426 0.24287 0.24910 0.25444 0.25900 0.26174 0.26945 0.28299 0.29209 0.29527 0.31004 0.31882 0.32746 0.33428 0.35136 0.36043 0.37146 0.38190 0.39070 0.40315 0.40867 0.41203 0.42676 0.44013 0.44806 0.46558 0.47975 0.48998 0.49848 0.50458 0.52678 0.53364 0.54750 0.57054 0.58879 0.60139 0.61080 0.63951 0.65513 0.67317 0.70597 0.71874 0.74609 0.76187 0.77408 0.80866 0.82919 0.83255 0.83499 0.84309 0.85775 0.86470 0.91432 0.93502 0.95743 0.98360 0.99100 0.99935 1.03543 1.04763 1.05354 1.05655 1.08451 1.09116 1.10556 1.13826 1.14246 1.15797 1.16264 1.18471 1.20366 1.22838 1.23748 1.24165 1.26842 1.32493 1.34458 1.37849 1.46135 1.53155 1.66448 1.70168 1.76355 1.77678 22.37095 22.49373 22.50573 22.54808 22.60641 22.62634 22.66604 22.67610 22.68878 22.70166 22.71412 41.47457 41.51102 41.55826 41.57297 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 O O O O 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 -0.429302 -0.269951 -0.227753 -0.235122 0.257233 0.289992 -0.210415 -0.538377 -0.499731 -0.754659 -0.767552 -0.794113 0.088552 0.161717 -0.505387 0.263257 0.214960 0.273805 0.264753 0.222480 0.223751 0.242296 0.224647 0.225429 0.247855 0.228891 0.259812 0.227614 0.222030 0.378076 0.238893 0.233159 0.243159 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 O O C C C C C C C C C C C -0.051226 -0.269951 -0.227753 -0.235122 0.257233 0.289992 0.052841 -0.049612 -0.012498 -0.063964 -0.065377 -0.084656 0.088552 0.161717 0.209824 0.00000 3.01729388e-01 -9.06012195e-01 7.21701395e-01 1.49548507e+02 -3.19155448e+00 1.21731268e+02 1.47875441e+00 -3.82734331e+00 1.10305184e+02 -19.1199 -12.0109 -9.2610 -4.6229 -0.0005 0.0002 0.0007 51.5753 57.8821 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.9362 51.4767 57.8060 69.9543 83.7872 103.1349 159.1555 184.9279 193.1213 223.0153 233.1463 242.8202 259.0522 271.5426 281.1175 309.6005 328.7183 344.7362 378.3729 394.2031 407.9857 436.2507 531.7182 561.1825 593.8810 623.0411 625.8428 689.4775 723.7219 734.3626 757.9605 820.8218 851.9076 871.2344 894.9820 944.9574 953.0770 982.0354 985.5959 1001.2349 1005.2591 1024.0498 1064.4643 1087.3930 1109.6494 1111.2862 1136.3670 1140.4923 1146.5667 1177.5980 1187.5559 1217.8690 1229.6609 1243.7901 1276.2299 1288.2263 1291.3750 1320.3457 1349.9075 1386.4320 1394.9194 1410.5276 1419.1144 1450.4454 1458.9740 1461.9400 1464.1789 1475.4236 1478.7849 1480.5805 1488.1325 1494.5839 1500.5550 1637.0362 1644.6480 2987.4128 2990.4462 2992.0564 3002.7855 3012.1791 3025.0364 3032.1842 3066.5227 3075.5106 3076.6707 3081.8625 3088.5145 3092.5489 3094.9976 3103.8463 3114.8509 3147.2330 3503.6427 3.5022 7.3267 2.9377 3.3170 1.2485 3.3491 4.4283 2.2233 1.3150 2.0444 1.8354 3.4689 1.5566 2.3100 1.8740 2.4855 3.5222 2.1354 2.7987 4.2580 3.7938 2.8994 4.1343 3.2805 1.7991 3.7882 2.0948 4.2573 4.4933 4.9344 2.3452 1.6479 3.0107 3.1471 2.9967 1.4312 1.9138 2.9182 2.1608 1.4672 2.5002 2.5991 2.0366 2.1543 1.6113 2.0668 1.8949 3.6105 1.4616 2.1523 2.3139 2.1743 1.9721 1.2766 1.5724 1.5372 1.5394 1.6474 1.5713 1.2023 1.1835 1.1946 1.1876 1.0508 1.0528 1.0534 1.0507 1.0545 1.0539 1.0668 1.0566 1.0694 1.0665 8.6653 8.8642 1.0359 1.0360 1.0369 1.0295 1.0602 1.0639 1.0832 1.1020 1.0992 1.0988 1.0988 1.1019 1.0998 1.0997 1.1044 1.0987 1.1048 1.0638 0.0002 0.0114 0.0058 0.0096 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