Gaussian 09 GINC-KIMIK2025 CBGUSER 000242463 EM64L-G09RevD.01 17-Jan-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 188.13789999999995 0 1 AuxInfo=1/0/N:13,15,12,14,11,9,8,6,7,4,3,5,10,2,1/CRV:13.3,14.1/rA:39OO1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s8;s1s2s5;s9;s11;s12;s1;s14;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30905.inp" -scrdir="/scratch/" chk=000242463.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242463 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 14 10 4 6 8 16 5 17 18 7 10 19 7 20 21 22 23 9 24 25 11 26 27 12 28 29 13 30 31 32 33 34 15 35 36 37 38 39 1.3782 1.4612 1.2078 1.5452 1.5483 1.5351 1.1158 1.5423 1.1006 1.1068 1.5452 1.5135 1.1184 1.5397 1.1045 1.1015 1.1021 1.1069 1.5343 1.1076 1.1079 1.5346 1.1071 1.1071 1.5352 1.1071 1.1069 1.5271 1.1076 1.1077 1.096 1.0957 1.0959 1.515 1.105 1.1045 1.0959 1.1006 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 6 6 8 3 3 3 5 5 17 4 4 4 7 7 10 3 3 3 7 7 20 5 5 5 6 6 22 3 3 3 9 9 24 8 8 8 11 11 26 1 1 2 9 9 9 12 12 28 11 11 11 13 13 30 12 12 12 32 32 33 1 1 1 15 15 35 14 14 14 37 37 38 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 8 16 8 16 16 5 17 18 17 18 18 7 10 19 10 19 19 7 20 21 20 21 21 6 22 23 22 23 23 9 24 25 24 25 25 11 26 27 26 27 27 2 5 5 12 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 118.4566 105.2594 113.0222 108.7435 112.048 108.6959 108.9214 104.9739 112.033 110.5293 111.7585 110.9219 106.7045 106.3467 110.6432 109.6264 111.2453 109.8204 109.1228 107.2593 111.0037 110.9005 110.036 111.4642 106.2241 106.8694 110.6877 111.0166 111.5723 110.2671 106.4847 112.1656 110.1265 109.2783 109.8952 109.5935 105.5664 111.3742 109.9405 109.9013 109.8584 109.7883 105.8289 121.7996 108.0554 130.143 111.4765 109.9583 110.0128 109.7671 109.7756 105.6885 111.7008 109.8779 109.8598 109.7037 109.689 105.8411 111.6081 111.189 111.6287 107.4034 107.3601 107.421 109.887 100.9793 108.5253 113.2534 112.559 110.9381 111.5099 111.0338 111.5428 107.4907 107.8674 107.1857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 6 6 6 8 8 8 16 16 16 4 4 4 8 8 8 16 16 16 4 4 4 6 6 6 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 10 10 10 19 19 19 4 4 7 7 19 19 3 3 3 20 20 20 21 21 21 3 3 3 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 1 1 1 35 35 35 36 36 36 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 14 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 5 15 35 36 5 17 18 5 17 18 5 17 18 7 20 21 7 20 21 7 20 21 9 24 25 9 24 25 9 24 25 7 10 19 7 10 19 7 10 19 6 22 23 6 22 23 6 22 23 1 2 1 2 1 2 5 22 23 5 22 23 5 22 23 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 0.8402 -179.6222 77.6419 -162.5007 -45.8261 30.3678 151.8477 -89.2934 152.9629 -85.5572 33.3017 -85.9556 35.5242 154.3832 -20.9751 99.2622 -142.8998 -144.1948 -23.9576 93.8804 95.381 -144.3817 -26.5437 68.9191 -53.809 -169.338 -172.3546 64.9174 -50.6117 -52.0615 -174.7896 69.6814 -28.4573 -149.3903 90.2115 -150.1167 88.9503 -31.4479 90.9416 -29.9913 -150.3896 15.4953 137.177 -104.7879 136.0407 -102.2777 15.7575 -103.0459 18.6358 136.6709 -109.7137 69.7721 132.3066 -48.2075 10.9846 -169.5296 3.4516 -117.67 124.2136 -117.3994 121.4789 3.3626 125.0233 3.9017 -114.2147 178.222 56.2138 -59.8855 -58.9192 179.0727 62.9733 56.6595 -65.3487 178.552 179.8825 57.9089 -58.0954 -58.0618 179.9646 63.9602 57.9246 -64.049 179.9467 179.9944 58.0056 -58.0482 -57.9217 -179.9104 64.0358 57.8354 -64.1533 179.7929 60.0584 179.9644 -60.0933 -177.8527 -57.9467 61.9956 -61.9973 57.9087 177.851 171.7136 -68.4408 51.0408 59.6349 179.4805 -61.0379 -67.2128 52.6328 172.1144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8256 LenP2D= 26310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.29D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00268 0.00301 0.00308 0.00314 0.00337 0.00410 0.00437 0.00552 0.00786 0.01978 0.02054 0.02065 0.03349 0.03414 0.03456 0.03481 0.03809 0.03907 0.04112 0.04279 0.04514 0.04681 0.04766 0.04772 0.04795 0.04847 0.04920 0.05159 0.05232 0.05484 0.05500 0.05564 0.05607 0.05673 0.05751 0.05789 0.06129 0.06399 0.06734 0.07208 0.07371 0.08391 0.08407 0.08432 0.08690 0.08882 0.10113 0.11818 0.12255 0.12258 0.12281 0.12426 0.13442 0.13731 0.13820 0.15813 0.15980 0.16001 0.16016 0.16057 0.16122 0.19327 0.19618 0.21425 0.21892 0.21923 0.22009 0.22967 0.24367 0.25199 0.25876 0.26251 0.26835 0.27101 0.28639 0.28782 0.28985 0.29011 0.29388 0.29595 0.30803 0.31168 0.31577 0.32008 0.32317 0.32832 0.32851 0.32860 0.32888 0.32911 0.32918 0.32919 0.32932 0.33038 0.33132 0.33171 0.33207 0.33303 0.33482 0.33539 0.33631 0.33913 0.34111 0.34135 0.34140 0.34212 0.35071 0.38616 0.50786 0.90609 RFO step: Lambda=-4.05999972D-09. 1 2 0.00074496 0.00000055 0.00000036 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.64826 2.82779 2.37102 2.92941 2.94579 2.91684 2.10102 2.94378 2.08639 2.09464 2.95782 2.86550 2.08653 2.95526 2.09201 2.08785 2.08674 2.08665 2.92215 2.09920 2.09815 2.92011 2.09893 2.09608 2.92134 2.09815 2.09837 2.91793 2.09643 2.09630 2.09090 2.08933 2.09098 2.89387 2.08238 2.08678 2.09003 2.08422 2.08580 2.03278 1.79960 2.00523 1.88259 1.98237 1.89640 1.89238 1.80048 1.98265 1.91845 1.95925 1.91064 1.89070 1.81061 1.95923 1.90347 1.96879 1.92920 1.89134 1.85943 1.90802 1.94798 1.92114 1.95949 1.86797 1.84681 1.93446 1.90875 1.96264 1.93244 1.87884 1.99530 1.89972 1.90111 1.90988 1.89862 1.85399 1.97356 1.90674 1.91428 1.90581 1.90414 1.85558 2.14592 1.94082 2.19630 1.97772 1.90806 1.90773 1.90638 1.90640 1.85343 1.97242 1.90458 1.90496 1.91189 1.91218 1.85403 1.93673 1.94691 1.93650 1.88160 1.87783 1.88151 1.93057 1.80931 1.89488 1.95661 1.94164 1.92575 1.91653 1.93170 1.93574 1.88808 1.88921 1.90142 0.01085 3.13534 1.51657 -2.66617 -0.61851 0.71542 2.84082 -1.32085 2.88166 -1.27612 0.84540 -1.28898 0.83643 2.95794 -0.46760 1.60785 -2.61223 -2.64879 -0.57334 1.48976 1.52682 -2.68091 -0.61781 1.13076 -1.01043 -3.02478 -3.08625 1.05574 -0.95861 -0.97642 -3.11762 1.15122 -0.69124 -2.82201 1.36494 -2.83234 1.32007 -0.77616 1.35055 -0.78022 -2.87645 0.39630 2.52864 -1.68581 2.52070 -1.63015 0.43859 -1.64193 0.49041 2.55915 -1.95732 1.16657 2.28780 -0.87149 0.14594 -3.01335 0.04326 -2.07094 2.10967 -2.02361 2.14538 0.04281 2.18066 0.06646 -2.03611 3.08815 0.96193 -1.06550 -1.05937 3.09759 1.07016 0.95914 -1.16708 3.08868 -3.13733 1.01512 -1.00680 -1.01058 -3.14132 1.11995 1.01066 -1.12009 3.14118 -3.14035 1.01115 -1.00802 -1.00867 -3.14036 1.12366 1.01157 -1.12012 -3.13929 1.04664 -3.13816 -1.04006 -3.10896 -1.01057 1.08753 -1.08164 1.01674 3.11485 3.06225 -1.13760 0.97497 1.05224 3.13557 -1.03504 -1.11345 0.96989 3.08246 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00143 0.00140 0.00026 0.00017 0.00036 0.00027 0.00028 0.00019 -0.00138 -0.00157 -0.00157 -0.00154 -0.00173 -0.00173 -0.00147 -0.00167 -0.00166 -0.00006 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00005 -0.00006 -0.00005 -0.00007 -0.00006 -0.00007 -0.00005 -0.00005 -0.00005 -0.00007 -0.00006 -0.00007 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00078 -0.00069 -0.00068 -0.00077 -0.00067 -0.00066 -0.00069 -0.00059 -0.00058 2.64824 2.82778 2.37099 2.92941 2.94586 2.91682 2.10103 2.94378 2.08638 2.09466 2.95772 2.86547 2.08654 2.95530 2.09201 2.08785 2.08674 2.08666 2.92213 2.09920 2.09816 2.92012 2.09893 2.09608 2.92135 2.09815 2.09837 2.91793 2.09643 2.09630 2.09090 2.08933 2.09098 2.89386 2.08238 2.08679 2.09003 2.08421 2.08581 2.03274 1.79972 2.00524 1.88254 1.98237 1.89637 1.89234 1.80046 1.98265 1.91850 1.95929 1.91060 1.89068 1.81048 1.95928 1.90343 1.96883 1.92921 1.89140 1.85947 1.90813 1.94790 1.92116 1.95946 1.86792 1.84678 1.93459 1.90862 1.96273 1.93241 1.87881 1.99528 1.89971 1.90111 1.90989 1.89864 1.85398 1.97358 1.90674 1.91427 1.90581 1.90413 1.85557 2.14590 1.94084 2.19631 1.97770 1.90807 1.90774 1.90638 1.90641 1.85343 1.97243 1.90458 1.90495 1.91189 1.91218 1.85403 1.93674 1.94691 1.93651 1.88159 1.87783 1.88150 1.93074 1.80924 1.89486 1.95656 1.94164 1.92572 1.91654 1.93177 1.93567 1.88811 1.88915 1.90143 0.01102 3.13543 1.51579 -2.66698 -0.61939 0.71510 2.84053 -1.32113 2.88142 -1.27633 0.84519 -1.28929 0.83614 2.95766 -0.46655 1.60901 -2.61112 -2.64783 -0.57227 1.49079 1.52786 -2.67977 -0.61671 1.13066 -1.01053 -3.02487 -3.08619 1.05579 -0.95854 -0.97643 -3.11763 1.15122 -0.69176 -2.82253 1.36434 -2.83286 1.31955 -0.77676 1.35006 -0.78071 -2.87702 0.39746 2.52996 -1.68452 2.52186 -1.62882 0.43988 -1.64066 0.49184 2.56054 -1.95706 1.16674 2.28816 -0.87122 0.14622 -3.01316 0.04188 -2.07251 2.10811 -2.02515 2.14364 0.04108 2.17918 0.06479 -2.03777 3.08810 0.96186 -1.06556 -1.05943 3.09752 1.07010 0.95909 -1.16715 3.08862 -3.13739 1.01505 -1.00687 -1.01063 -3.14137 1.11989 1.01059 -1.12015 3.14112 -3.14037 1.01113 -1.00803 -1.00869 -3.14038 1.12365 1.01155 -1.12014 -3.13930 1.04657 -3.13823 -1.04013 -3.10902 -1.01065 1.08746 -1.08171 1.01667 3.11478 3.06147 -1.13829 0.97429 1.05147 3.13490 -1.03570 -1.11414 0.96929 3.08188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.003529 0.000745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.894893e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 14 10 4 6 8 16 5 17 18 7 10 19 7 20 21 22 23 9 24 25 11 26 27 12 28 29 13 30 31 32 33 34 15 35 36 37 38 39 1.4014 1.4964 1.2547 1.5502 1.5588 1.5435 1.1118 1.5578 1.1041 1.1084 1.5652 1.5164 1.1041 1.5639 1.107 1.1048 1.1043 1.1042 1.5463 1.1108 1.1103 1.5453 1.1107 1.1092 1.5459 1.1103 1.1104 1.5441 1.1094 1.1093 1.1065 1.1056 1.1065 1.5314 1.1019 1.1043 1.106 1.1029 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 4 4 4 6 6 8 3 3 3 5 5 17 4 4 4 7 7 10 3 3 3 7 7 20 5 5 5 6 6 22 3 3 3 9 9 24 8 8 8 11 11 26 1 1 2 9 9 9 12 12 28 11 11 11 13 13 30 12 12 12 32 32 33 1 1 1 15 15 35 14 14 14 37 37 38 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 8 16 8 16 16 5 17 18 17 18 18 7 10 19 10 19 19 7 20 21 20 21 21 6 22 23 22 23 23 9 24 25 24 25 25 11 26 27 26 27 27 2 5 5 12 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 116.4696 103.1095 114.8911 107.8647 113.5816 108.6558 108.4252 103.16 113.5975 109.9189 112.257 109.4718 108.3291 103.7403 112.2553 109.0609 112.8034 110.5351 108.3661 106.5376 109.3216 111.6112 110.0732 112.2706 107.0269 105.8143 110.8363 109.3634 112.4512 110.7207 107.6499 114.3222 108.8457 108.9257 109.428 108.7827 106.2256 113.0769 109.2481 109.68 109.1947 109.0993 106.3167 122.9523 111.2011 125.8385 113.315 109.3241 109.3048 109.2276 109.2287 106.1935 113.0113 109.1246 109.1461 109.5433 109.5598 106.2283 110.9667 111.5496 110.9534 107.8076 107.5917 107.8023 110.6134 103.666 108.5685 112.1057 111.248 110.3374 109.809 110.6783 110.91 108.1787 108.2436 108.9436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 10 10 10 6 6 6 8 8 8 16 16 16 4 4 4 8 8 8 16 16 16 4 4 4 6 6 6 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 10 10 10 19 19 19 4 4 7 7 19 19 3 3 3 20 20 20 21 21 21 3 3 3 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 1 1 1 35 35 35 36 36 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 10 10 14 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 5 15 35 36 5 17 18 5 17 18 5 17 18 7 20 21 7 20 21 7 20 21 9 24 25 9 24 25 9 24 25 7 10 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:13,15,12,14,11,9,8,6,7,4,3,5,10,2,1/CRV:13.3,14.1/rA:39OO1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s8;s1s2s5;s9;s11;s12;s1;s14;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261092 0.000000 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0.06831 0.15571 0.16450 1.17423 0.81433 0.72647 0.67276 0.88949 0.92116 0.90824 0.16572 0.23076 0.20679 1.17441 0.81421 0.75201 0.58752 0.79779 0.86265 0.93116 0.05501 0.12485 0.16272 1.17420 0.81439 0.72806 0.66938 0.88394 0.91306 0.93808 0.14204 0.19503 0.22870 0.51653 0.26283 0.51763 0.24134 0.51283 0.26272 0.50958 0.22212 0.51690 0.25790 0.51842 0.26354 0.51770 0.25912 0.51280 0.24488 0.51451 0.27623 0.51580 0.27528 0.51513 0.29253 0.51670 0.27338 0.51478 0.29226 0.51496 0.29404 0.51512 0.28841 0.51501 0.28760 0.51510 0.27092 0.51573 0.26627 0.51516 0.27170 0.51574 0.26628 0.51193 0.26500 0.51133 0.26839 0.50902 0.23327 0.51094 0.26180 -0.0309 -0.4545 -1.4604 1.5298 -88.3830 -90.2303 -97.0151 4.6460 2.1297 -1.9397 3.4931 1.6458 -5.1390 4.6460 2.1297 -1.9397 -107.5921 36.9257 4.7354 -29.9528 -8.8518 -4.8424 -2.4513 18.2678 6.2856 4.8972 -7355.8332 -987.0873 -391.9260 9.0627 -176.9428 -114.7244 87.8568 -110.5429 89.1652 -1341.6943 -1361.8975 -230.4873 11.0884 -53.5568 -60.0610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:13,15,12,14,11,9,8,6,7,4,3,5,10,2,1/CRV:13.3,14.1/rA:39OO1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s8;s1s2s5;s9;s11;s12;s1;s14;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334740 0.000000 4.730683 4.403630 0.000000 3.469064 3.167139 1.550175 0.000000 2.408371 2.470121 2.435016 1.557782 0.000000 4.876453 4.211809 1.558843 2.434996 2.495928 0.000000 3.630753 3.064806 2.502689 2.456590 1.565208 1.563856 0.000000 6.054339 5.459864 1.543526 2.607623 3.858986 2.595692 3.854562 0.000000 6.525072 6.233625 2.596096 3.209358 4.650213 3.988643 5.056654 1.546333 0.000000 1.401398 1.254691 3.800725 2.552506 1.516358 3.780357 2.566895 5.063467 5.749652 0.000000 7.996511 7.511196 3.970413 4.644398 6.116587 5.172317 6.388461 2.579178 1.545257 7.161296 0.000000 8.754015 8.498424 5.177694 5.637781 7.132390 6.527554 7.631087 3.964066 2.582358 8.090418 1.545908 0.000000 10.227795 9.816457 6.514527 7.047339 8.559080 7.748159 8.947234 5.156049 3.961198 9.501277 2.576886 1.544103 0.000000 1.496402 2.765784 6.111269 4.748386 3.798393 6.205179 4.888407 7.351461 7.774051 2.464253 9.188426 9.879865 11.322864 0.000000 2.489548 3.356113 6.957001 5.752489 4.532117 6.732812 5.245368 8.292644 8.910134 3.241881 10.343879 11.154315 12.594022 1.531372 0.000000 4.881978 5.052167 1.111813 2.167166 2.751726 2.185159 2.964148 2.168735 2.800644 4.219964 4.225933 5.261354 6.656919 6.342922 7.187724 0.000000 3.511090 3.697867 2.234340 1.104071 2.224527 3.430039 3.439093 3.023301 3.072433 2.967470 4.532466 5.250044 6.730105 4.732611 5.936872 2.480407 0.000000 3.819953 2.841153 2.191454 1.108438 2.192371 2.795165 2.827563 2.784550 3.447491 2.689737 4.671152 5.715680 7.014586 4.870305 5.870211 3.085792 1.793686 0.000000 2.391224 3.316792 2.807562 2.183861 1.104147 3.035218 2.209406 4.300991 4.911503 2.138590 6.441689 7.337951 8.822031 3.885859 4.607140 2.669716 2.463883 3.085535 0.000000 5.504871 4.372370 2.190321 2.944683 3.215260 1.107043 2.204448 2.659780 4.174815 4.250197 5.125992 6.581062 7.663333 6.708046 7.208416 3.061775 3.989010 2.891095 3.962856 0.000000 5.621638 5.175757 2.217955 3.373691 3.298628 1.104844 2.230684 3.081275 4.445179 4.653502 5.539757 6.901032 8.070474 6.996879 7.415873 2.406173 4.257811 3.864488 3.563093 1.778350 0.000000 3.876523 3.733924 3.261714 3.365891 2.213330 2.232492 1.104256 4.671165 5.854534 3.109778 7.210101 8.435001 9.768945 5.121204 5.239010 3.416305 4.227143 3.884930 2.398332 2.978572 2.405242 0.000000 3.831767 2.621780 3.261193 3.005479 2.194362 2.210625 1.104208 4.400613 5.667367 2.597668 6.897848 8.188415 9.437887 4.842630 5.052932 3.929832 4.034348 2.980458 3.054427 2.334930 2.948212 1.782711 0.000000 6.223090 5.219155 2.173516 2.835173 4.102115 2.836755 3.998831 1.110848 2.183539 5.082535 2.831728 4.269333 5.298744 7.393274 8.310660 3.084561 3.385130 2.561140 4.777700 2.482673 3.509791 4.947875 4.269358 0.000000 6.892463 6.305668 2.174149 3.542271 4.581870 2.794045 4.276846 1.110295 2.174744 5.892830 2.776222 4.225656 5.238216 8.241110 9.083186 2.529495 4.020171 3.780916 4.939149 2.795506 2.894022 4.937783 4.854153 1.776512 0.000000 6.599520 6.675463 2.807884 3.524364 4.791339 4.252167 5.270497 2.181104 1.110708 6.000992 2.179468 2.809819 4.249422 7.921068 9.052652 2.553538 3.233424 4.054667 4.800295 4.675701 4.524458 5.910429 6.047444 3.098295 2.547812 0.000000 5.985301 5.727456 2.859727 2.890559 4.413838 4.321399 5.107584 2.185567 1.109197 5.286754 2.177107 2.807757 4.246503 7.119833 8.360297 3.164725 2.494922 3.008497 4.720502 4.518855 4.976351 5.981762 5.641880 2.525693 3.094311 1.776580 0.000000 8.160931 7.372070 4.270083 4.802866 6.301237 5.310384 6.498491 2.809487 2.180838 7.208452 1.110295 2.180159 2.802988 9.260616 10.396252 4.774341 4.810843 4.569817 6.797106 5.045891 5.796181 7.413304 6.837921 2.606787 3.090361 3.095923 2.533373 0.000000 8.622444 8.131015 4.235901 5.209395 6.571945 5.254600 6.627959 2.805489 2.180675 7.748220 1.110410 2.180259 2.804358 9.890790 10.961710 4.393818 5.232566 5.317279 6.853757 5.186845 5.413688 7.356731 7.176698 3.163779 2.542287 2.535298 3.093644 1.775788 0.000000 8.807262 8.824852 5.284015 5.820124 7.222354 6.688529 7.771228 4.248998 2.808619 8.268238 2.178147 1.109385 2.181985 9.993708 11.265988 5.131258 5.343581 6.098402 7.261343 6.906285 6.949053 8.470684 8.452646 4.798943 4.426127 2.578848 3.130044 3.093714 2.533082 0.000000 8.354002 8.129772 5.310138 5.457743 6.975269 6.731472 7.659857 4.250950 2.807528 7.763131 2.178372 1.109313 2.182144 9.368599 10.714823 5.458847 4.929388 5.457964 7.205853 6.800600 7.249994 8.518442 8.166026 4.451442 4.761679 3.129687 2.576100 2.534673 3.093958 1.774587 0.000000 10.385427 9.743203 6.739700 7.186727 8.726470 7.882609 9.065390 5.316107 4.284498 9.568981 2.845037 2.197995 1.106458 11.407945 12.666105 7.053498 6.949510 6.982163 9.117269 7.653626 8.290856 9.959150 9.434183 5.224922 5.454509 4.814466 4.468920 2.618343 3.169079 3.108223 2.547118 0.000000 10.839246 10.563177 7.373003 7.807120 9.316547 8.683166 9.821647 6.096639 4.780878 10.212254 3.540360 2.204721 1.105626 11.891331 13.221106 7.438281 7.367164 7.809155 9.514750 8.659426 9.014817 10.632476 10.342540 6.286207 6.231229 4.936962 4.935651 3.820547 3.819912 2.529121 2.531565 1.787429 0.000000 10.754339 10.331684 6.716292 7.465303 8.924315 7.842378 9.157349 5.311291 4.283067 9.983778 2.841911 2.197859 1.106501 11.928669 13.137038 6.799287 7.249726 7.494214 9.159730 7.744423 8.023827 9.915186 9.681717 5.522169 5.158420 4.472382 4.810310 3.162187 2.616268 2.548940 3.108295 1.785675 1.787402 0.000000 2.057347 3.750999 6.639186 5.264809 4.432552 6.916070 5.677131 7.859143 8.099328 3.283262 9.520655 10.063673 11.530051 1.101948 2.197602 6.738804 5.030979 5.494961 4.309139 7.503881 7.672329 5.870552 5.772376 7.993268 8.772345 8.145437 7.388452 9.671228 10.262131 10.098877 9.495722 11.677891 12.011409 12.175765 0.000000 2.123921 2.432211 6.189525 4.731744 4.035808 6.324131 5.104416 7.274966 7.674754 2.577565 8.996258 9.680129 11.060568 1.104274 2.188656 6.584731 4.729731 4.608243 4.374127 6.668380 7.228484 5.532279 4.897576 7.166355 8.226217 7.962767 6.940618 8.948022 9.762891 9.907812 9.104329 11.047066 11.630991 11.720966 1.810950 0.000000 3.445221 4.158505 7.983555 6.715705 5.577197 7.786272 6.307567 9.273960 9.840524 4.215185 11.246830 12.005848 13.430552 2.171696 1.105996 8.239603 6.840559 6.752967 5.672095 8.210676 8.496937 6.324499 6.042959 9.240951 10.100030 10.010558 9.224988 11.259049 11.912158 12.143212 11.501488 13.468250 14.024869 14.022276 2.541341 2.552563 0.000000 2.793587 2.896583 6.716536 5.601219 4.342894 6.285064 4.769011 8.025416 8.805305 3.060105 10.198335 11.132087 12.528562 2.180450 1.102921 7.067355 5.980383 5.604420 4.617840 6.642287 6.971950 4.778015 4.385081 7.948340 8.765135 9.037364 8.324697 10.174090 10.765876 11.313798 10.750683 12.540508 13.227973 13.027538 3.109445 2.512031 1.789076 0.000000 2.723391 4.042481 7.099109 6.031891 4.677773 6.836390 5.329677 8.528412 9.155784 3.644949 10.643017 11.452724 12.930544 2.184007 1.103756 7.177020 6.203824 6.330155 4.520246 7.437826 7.383019 5.110532 5.296590 8.672234 9.245068 9.176471 8.685655 10.795448 11.195250 11.466768 11.074800 13.085785 13.552951 13.419752 2.550726 3.106276 1.790485 1.795860 0.000000 1.2437859 0.1714280 0.1575725 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= 192 192 192 192 192 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8175 LenP2D= 25998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.17D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.923233016929 -659.076524499269 -0.153291482339 -659.236461498935 -0.159936999666 -658.161036255480 1.075425243455 -659.222757100368 -1.061720844889 -659.350273800444 -0.127516700075 -659.351040594313 -0.000766793869 -659.351283054878 -0.000242460566 -659.351302280913 -0.000019226035 -659.351675081711 -0.000372800798 -659.351675107158 -0.000000025447 -659.351675303979 -0.000000196821 -659.351675421971 -0.000000117992 -659.351675435287 -0.000000013315 -659.351675435642 -0.000000000355 -659.351675435662 -0.000000000020 -659.351675435655 0.000000000007 -659.351675436 17 6.565228984867e+02 -3.548822416935e+03 1.226218374390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21435048e-02 -1.78827983e-01 -5.74573457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 1 1 1 1 0.002342242 -0.006352019 -0.021112069 -0.003531187 0.017715667 0.067969546 0.001968750 0.004004894 0.000608292 0.005671895 -0.002107485 0.000669786 -0.005140168 -0.001042143 -0.006293472 0.002977909 0.006110121 -0.000756388 -0.007696282 0.008768527 0.002262887 0.000678001 0.000298978 -0.006421842 0.001011176 0.003411551 0.004599859 0.007875496 -0.011109979 -0.061640110 -0.000568835 -0.004991801 -0.003531815 0.001206764 -0.000112277 0.000671544 0.004721053 -0.004003476 -0.000215086 0.000117879 -0.009895889 -0.001864950 -0.006724346 0.006305666 0.004862138 -0.000336334 -0.000161277 0.003299918 -0.000406670 -0.002596900 -0.000979140 -0.000451280 0.002739411 0.001415722 0.000671571 0.000523242 0.010393158 0.001892458 -0.001234541 0.001795832 0.001283741 0.002049247 -0.001470733 -0.001610020 -0.000305785 -0.001398610 0.000392937 -0.002095993 -0.000579646 -0.002269785 -0.000899483 0.000902592 0.001827327 0.000562178 -0.001359035 0.000822281 0.001211251 -0.001654506 -0.000177616 -0.001066925 0.001388791 -0.000887577 -0.001103263 0.001595814 0.000858005 0.001427652 -0.001635617 -0.000303815 0.001025823 -0.001107691 -0.001306241 -0.000292937 0.000697723 -0.002068103 -0.000124652 0.006481650 0.005079169 -0.004884221 -0.000931412 0.002561796 0.006169261 -0.001837427 -0.004517953 -0.001698555 0.005548234 -0.002785767 -0.001466960 0.001276505 -0.004122121 -0.004574794 0.001958658 0.001433329 0.000307383 0.001913001 -0.000489680 -0.000509500 -0.005522098 0.067969546 0.009511997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.362965620364 -659.362977842111 -0.000012221748 -659.362977831184 0.000000010927 -659.362977872765 -0.000000041581 -659.362977879283 -0.000000006519 -659.362977882518 -0.000000003234 -659.362977882607 -0.000000000089 -659.362977882590 0.000000000016 -659.362977883 8 6.558921257262e+02 -3.518099990824e+03 1.211236488039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797896 -18.751742 -10.018188 -9.951277 -9.910150 -9.896217 -9.891722 -9.891160 -9.890688 -9.886148 -9.885771 -9.885688 -9.884391 -9.883518 -9.877264 -0.996782 -0.920138 -0.764981 -0.719908 -0.700889 -0.682863 -0.650613 -0.635952 -0.598707 -0.579948 -0.537738 -0.521437 -0.508102 -0.496403 -0.479500 -0.447903 -0.431681 -0.419187 -0.412481 -0.400629 -0.393341 -0.381876 -0.371675 -0.366353 -0.362935 -0.354870 -0.349816 -0.339044 -0.335685 -0.322346 -0.311521 -0.307686 -0.302812 -0.294946 -0.287251 -0.285912 -0.282001 -0.279533 -0.271592 -0.269107 -0.265793 -0.257195 -0.248495 -0.220214 -0.040131 0.058794 0.079612 0.084766 0.092145 0.095803 0.098970 0.104703 0.105597 0.120712 0.122506 0.126349 0.136781 0.144616 0.145637 0.152830 0.158995 0.160393 0.162762 0.168245 0.170409 0.173886 0.179545 0.180810 0.185666 0.186650 0.193592 0.197048 0.202967 0.218077 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29.115809 29.117103 15.956306 15.959645 15.956453 15.958520 15.957013 15.956893 15.957988 15.957734 15.958912 15.957562 15.957994 15.958175 15.957725 2.483069 2.812883 1.328246 1.340964 1.494879 1.406703 1.452606 1.407662 1.504249 1.515221 1.436485 1.447325 1.209722 1.179612 1.642945 1.264358 1.008103 0.967311 1.282548 1.342691 1.523878 1.279344 1.107321 1.018660 1.200491 1.341095 1.102720 1.312650 1.228687 1.207951 1.163530 1.313672 1.286030 1.266929 1.344677 1.848397 1.266288 1.165315 1.145432 1.160244 1.251244 1.499282 2.312695 2.388118 2.300456 2.132490 1.081981 1.129073 1.079872 1.042122 1.064366 1.070129 1.071524 1.257611 1.103641 1.070924 1.047664 1.248011 1.140967 1.246795 1.099409 1.092947 1.099047 1.211057 1.158686 1.263712 1.059545 1.089793 1.153621 1.241094 1.260317 1.433914 1.637558 1.217936 1.309544 1.474501 1.492760 1.465201 1.280356 1.274801 1.449395 1.370624 1.259330 1.633269 1.351116 1.519369 1.412734 1.469787 1.449374 1.379381 1.488154 1.574823 1.250539 1.771662 1.498343 1.855298 1.609216 1.697516 1.542552 1.772262 1.899532 1.964775 2.080279 1.948026 2.301859 2.391638 2.281941 1.914025 2.398540 2.286083 2.094528 2.543333 2.858456 2.029264 2.149187 1.684145 2.057760 1.782257 1.947534 2.113804 1.776741 1.906978 2.326739 2.493265 2.545511 2.090672 2.650575 2.699124 2.854318 2.998552 2.841032 2.870688 2.844628 2.882353 3.050650 3.081475 3.054099 2.972688 2.649765 2.998882 2.836616 2.887265 2.781962 2.934381 2.564350 2.820394 2.587393 2.586685 2.610215 2.693336 2.750864 2.637622 2.593821 2.622995 2.676374 2.549256 2.695401 2.634630 2.775491 2.766534 2.791668 2.798169 2.790299 2.926334 2.935678 2.988180 5.037700 5.339192 57.409853 57.406357 57.415520 57.415532 57.413050 57.391372 57.397855 57.405240 57.392795 57.380275 57.373912 57.378593 57.377274 105.849307 105.840971 6.558921257262D+02 PT2512.200S 2018-01-17T08:55:47.000+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 34 35 36 37 38 39 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 H H H H -0.257366 -0.209151 0.006350 -0.542984 -0.189298 -0.503390 -0.482731 -0.491372 -0.380942 0.177383 -0.358475 -0.361723 -0.709945 -0.262337 -0.686864 0.220636 0.241024 0.224455 0.268304 0.225198 0.218038 0.223180 0.242318 0.209259 0.208928 0.192333 0.209921 0.192963 0.191007 0.196465 0.197397 0.213976 0.218002 0.213140 0.217978 0.223074 0.220279 0.257704 0.227264 0.00000 -9.89622 -9.89172 -9.89116 -9.89069 -9.88615 -9.88577 -9.88569 -9.88439 -9.88352 -9.87726 -0.99678 -0.92014 -0.76498 -0.71991 -0.70089 -0.68286 -0.65061 -0.63595 -0.59871 -0.57995 -0.53774 -0.52144 -0.50810 -0.49640 -0.47950 -0.44790 -0.43168 -0.41919 -0.41248 -0.40063 -0.39334 -0.38188 -0.37167 -0.36635 -0.36293 -0.35487 -0.34982 -0.33904 -0.33569 -0.32235 -0.31152 -0.30769 -0.30281 -0.29495 -0.28725 -0.28591 -0.28200 -0.27953 -0.27159 -0.26911 -0.26579 -0.25719 -0.24849 -0.22021 -0.04013 0.05879 0.07961 0.08477 0.09215 0.09580 0.09897 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22.64087 22.65662 22.68110 22.68709 22.70201 22.70867 41.51488 41.55974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79790 -18.75174 -10.01819 -9.95128 -9.91015 -9.89622 -9.89172 -9.89116 -9.89069 -9.88615 -9.88577 -9.88569 -9.88439 -9.88352 -9.87726 -0.99678 -0.92014 -0.76498 -0.71991 -0.70089 -0.68286 -0.65061 -0.63595 -0.59871 -0.57995 -0.53774 -0.52144 -0.50810 -0.49640 -0.47950 -0.44790 -0.43168 -0.41919 -0.41248 -0.40063 -0.39334 -0.38188 -0.37167 -0.36635 -0.36293 -0.35487 -0.34982 -0.33904 -0.33569 -0.32235 -0.31152 -0.30769 -0.30281 -0.29495 -0.28725 -0.28591 -0.28200 -0.27953 -0.27159 -0.26911 -0.26579 -0.25719 -0.24849 -0.22021 -0.04013 0.05879 0.07961 0.08477 0.09215 0.09580 0.09897 0.10470 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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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13244 0.85924 0.95383 0.89765 1.10261 1.11309 1.19088 0.31397 0.30856 0.39699 1.13253 0.85917 0.97555 0.84949 1.17453 1.15616 1.04852 0.40807 0.41794 0.22518 1.17436 0.81408 0.72476 0.55693 0.86865 0.84137 0.89563 0.00470 -0.00509 0.10238 1.17432 0.81416 0.72533 0.64706 0.83105 0.90658 0.91360 0.11786 0.22353 0.19069 1.17430 0.81401 0.72482 0.61253 0.85436 0.86925 0.91059 0.03988 0.03495 0.14622 1.17432 0.81420 0.72316 0.63821 0.84269 0.88677 0.92131 0.07653 0.15720 0.25900 1.17431 0.81422 0.72342 0.64002 0.88074 0.83229 0.93713 0.13298 0.09438 0.23485 1.17431 0.81415 0.72280 0.65205 0.87109 0.88207 0.90109 0.11087 0.15624 0.19623 1.17430 0.81421 0.72341 0.62083 0.86799 0.88165 0.90433 0.06463 0.14206 0.18114 1.17469 0.81378 0.80656 0.28733 0.81661 0.76446 0.84080 0.11177 0.11781 0.07867 1.17432 0.81423 0.72450 0.61447 0.86518 0.87983 0.90488 0.06454 0.12506 0.18375 1.17431 0.81428 0.72434 0.60781 0.86113 0.88147 0.90625 0.06059 0.14915 0.17885 1.17426 0.81436 0.72498 0.68426 0.87571 0.91486 0.90813 0.15482 0.22678 0.21821 1.17444 0.81420 0.75042 0.60353 0.77354 0.86644 0.93431 0.04526 0.13659 0.16221 1.17423 0.81440 0.72802 0.67417 0.86978 0.91524 0.93225 0.12930 0.20368 0.22476 0.51755 0.26852 0.51609 0.23996 0.51081 0.26865 0.51485 0.22226 0.51514 0.26470 0.51640 0.26912 0.51618 0.26790 0.51274 0.24096 0.51302 0.28688 0.51413 0.28373 0.51340 0.29968 0.51519 0.28179 0.51342 0.29762 0.51350 0.29990 0.51418 0.29147 0.51412 0.29040 0.51094 0.27865 0.51139 0.27339 0.51095 0.27952 0.51629 0.26212 0.51019 0.25659 0.50725 0.27735 0.50851 0.24156 0.50880 0.26518 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 H H H H -0.269266 -0.247140 0.022217 -0.544183 -0.180906 -0.493396 -0.464359 -0.480893 -0.374557 0.187513 -0.350766 -0.358183 -0.696367 -0.260931 -0.665845 0.213930 0.243952 0.220539 0.262896 0.220169 0.214477 0.215915 0.246302 0.200095 0.202141 0.186916 0.203015 0.188962 0.186595 0.194347 0.195480 0.210410 0.215219 0.209534 0.221591 0.233226 0.215397 0.249929 0.226025 0.00000 3.03152434e-02 -2.15918874e-01 -5.83231178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0771 -0.5488 -1.4824 1.5826 -87.9918 -90.0743 -97.4589 5.5735 3.1676 -1.9391 3.8499 1.7674 -5.6173 5.5735 3.1676 -1.9391 -109.5787 34.2956 2.4733 -32.4624 -18.4534 -10.3544 1.6451 18.6736 5.1693 4.1485 -7741.4862 -1025.9824 -337.7181 25.4719 -158.1558 -123.3796 58.6848 -113.9151 63.5012 -1402.4549 -1428.9341 -228.6854 -0.8406 -57.7153 -64.6506 0 -659.3629779 3.884E-9 6.897E-6 2.8622978,1.3139957,-4.1762935,4.1437329,2.3550061,-1.4416449 C01 [X(C13H24O2)] 0.0303152 -0.2159189 -0.5832312 @ 0.000017441 -0.000008110 0.000008401 0.000000686 0.000000793 -0.000020962 0.000016112 -0.000001304 0.000008527 0.000001978 -0.000005637 -0.000012467 -0.000017903 0.000017159 0.000008964 -0.000004029 0.000000270 -0.000006834 0.000010395 -0.000019631 -0.000016181 -0.000014637 -0.000001553 -0.000011174 -0.000000071 0.000001783 0.000000800 -0.000012621 -0.000003696 0.000004369 0.000003204 0.000002651 0.000004200 -0.000000346 0.000003727 0.000007698 -0.000002249 0.000006156 0.000007988 -0.000003069 0.000011802 -0.000004773 0.000003339 -0.000012079 0.000008274 -0.000001247 -0.000006209 -0.000004201 0.000001560 -0.000002300 0.000005046 0.000000037 0.000000771 0.000002037 0.000007597 -0.000004753 -0.000004436 -0.000001354 0.000006970 -0.000010035 0.000002253 -0.000005229 -0.000010960 -0.000005049 -0.000000511 -0.000005489 -0.000002669 -0.000003545 -0.000006989 0.000000787 0.000004396 -0.000000680 0.000000559 0.000001348 -0.000003302 0.000001148 -0.000002789 0.000003587 -0.000000610 0.000000916 0.000004813 -0.000002402 0.000006514 0.000002723 -0.000000660 0.000002430 0.000000293 0.000001425 -0.000000577 0.000008307 0.000000350 0.000003826 0.000009692 -0.000001203 0.000008696 0.000008799 0.000001234 0.000005145 0.000011761 0.000000184 0.000004852 0.000005593 0.000000689 -0.000002589 0.000005764 0.000001707 -0.000000909 0.000004195 -0.000003331 -0.000001344 -0.000003523 -0.000001522 -0.000002159 -0.000004757 0.000002287 -0.000005281 -0.000005067 188.13789999999995 AuxInfo=1/0/N:13,15,12,14,11,9,8,6,7,4,3,5,10,2,1/CRV:13.3,14.1/rA:39OO1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s8;s1s2s5;s9;s11;s12;s1;s14;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000242463 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:13,15,12,14,11,9,8,6,7,4,3,5,10,2,1/CRV:13.3,14.1/rA:39OO1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s8;s1s2s5;s9;s11;s12;s1;s14;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13831.inp" -scrdir="/scratch/" chk=000242463-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242463 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000323 0.000080 0.067388 0.027696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.503781e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.6083908492 198 456 198 59 59 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:13,15,12,14,11,9,8,6,7,4,3,5,10,2,1/CRV:13.3,14.1/rA:39OO1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s8;s1s2s5;s9;s11;s12;s1;s14;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334740 0.000000 4.730682 4.403631 0.000000 3.469064 3.167138 1.550175 0.000000 2.408371 2.470122 2.435016 1.557782 0.000000 4.876452 4.211809 1.558843 2.434996 2.495928 0.000000 3.630752 3.064807 2.502689 2.456590 1.565208 1.563856 0.000000 6.054339 5.459864 1.543526 2.607623 3.858987 2.595692 3.854562 0.000000 6.525071 6.233624 2.596096 3.209357 4.650212 3.988643 5.056653 1.546333 0.000000 1.401397 1.254691 3.800726 2.552506 1.516358 3.780357 2.566895 5.063468 5.749652 0.000000 7.996511 7.511195 3.970413 4.644398 6.116587 5.172317 6.388460 2.579177 1.545257 7.161296 0.000000 8.754015 8.498423 5.177694 5.637781 7.132390 6.527554 7.631087 3.964065 2.582359 8.090418 1.545909 0.000000 10.227795 9.816456 6.514527 7.047338 8.559080 7.748159 8.947233 5.156048 3.961198 9.501277 2.576886 1.544104 0.000000 1.496402 2.765785 6.111270 4.748387 3.798394 6.205180 4.888408 7.351462 7.774051 2.464254 9.188427 9.879866 11.322865 0.000000 2.489548 3.356113 6.957001 5.752488 4.532117 6.732812 5.245368 8.292644 8.910133 3.241880 10.343879 11.154315 12.594021 1.531371 0.000000 4.881977 5.052166 1.111812 2.167166 2.751726 2.185159 2.964147 2.168735 2.800644 4.219963 4.225934 5.261354 6.656919 6.342922 7.187723 0.000000 3.511090 3.697867 2.234341 1.104071 2.224527 3.430039 3.439093 3.023302 3.072433 2.967470 4.532467 5.250044 6.730105 4.732612 5.936871 2.480406 0.000000 3.819953 2.841152 2.191455 1.108437 2.192371 2.795166 2.827563 2.784551 3.447491 2.689737 4.671152 5.715680 7.014586 4.870305 5.870210 3.085792 1.793686 0.000000 2.391224 3.316793 2.807562 2.183862 1.104147 3.035218 2.209406 4.300991 4.911502 2.138591 6.441689 7.337951 8.822030 3.885860 4.607141 2.669715 2.463883 3.085535 0.000000 5.504871 4.372370 2.190321 2.944682 3.215260 1.107043 2.204448 2.659779 4.174815 4.250197 5.125991 6.581062 7.663332 6.708046 7.208416 3.061774 3.989010 2.891095 3.962856 0.000000 5.621638 5.175757 2.217955 3.373691 3.298628 1.104845 2.230684 3.081275 4.445179 4.653503 5.539757 6.901032 8.070474 6.996880 7.415873 2.406173 4.257811 3.864488 3.563093 1.778350 0.000000 3.876523 3.733924 3.261713 3.365890 2.213330 2.232491 1.104256 4.671165 5.854533 3.109778 7.210101 8.435000 9.768944 5.121204 5.239010 3.416304 4.227142 3.884930 2.398332 2.978572 2.405242 0.000000 3.831767 2.621780 3.261193 3.005479 2.194362 2.210625 1.104208 4.400614 5.667367 2.597668 6.897848 8.188416 9.437887 4.842631 5.052932 3.929832 4.034348 2.980458 3.054427 2.334930 2.948213 1.782711 0.000000 6.223090 5.219155 2.173516 2.835173 4.102115 2.836755 3.998831 1.110848 2.183539 5.082536 2.831728 4.269333 5.298744 7.393275 8.310660 3.084561 3.385130 2.561140 4.777700 2.482672 3.509791 4.947875 4.269359 0.000000 6.892462 6.305668 2.174148 3.542270 4.581870 2.794045 4.276845 1.110295 2.174744 5.892829 2.776223 4.225656 5.238217 8.241110 9.083185 2.529494 4.020170 3.780916 4.939148 2.795506 2.894021 4.937782 4.854153 1.776512 0.000000 6.599520 6.675462 2.807884 3.524364 4.791338 4.252167 5.270496 2.181104 1.110708 6.000992 2.179468 2.809819 4.249422 7.921068 9.052652 2.553538 3.233424 4.054667 4.800294 4.675700 4.524458 5.910428 6.047444 3.098294 2.547812 0.000000 5.985301 5.727456 2.859728 2.890560 4.413839 4.321399 5.107584 2.185567 1.109196 5.286755 2.177107 2.807757 4.246503 7.119834 8.360297 3.164726 2.494923 3.008497 4.720502 4.518854 4.976351 5.981761 5.641880 2.525693 3.094311 1.776580 0.000000 8.160930 7.372070 4.270083 4.802865 6.301236 5.310384 6.498490 2.809486 2.180838 7.208452 1.110295 2.180159 2.802988 9.260616 10.396251 4.774341 4.810842 4.569817 6.797105 5.045890 5.796181 7.413303 6.837921 2.606787 3.090361 3.095922 2.533371 0.000000 8.622444 8.131016 4.235902 5.209395 6.571945 5.254601 6.627959 2.805489 2.180676 7.748220 1.110410 2.180259 2.804357 9.890791 10.961710 4.393818 5.232567 5.317280 6.853757 5.186845 5.413688 7.356731 7.176699 3.163779 2.542287 2.535298 3.093643 1.775788 0.000000 8.807262 8.824852 5.284015 5.820124 7.222354 6.688529 7.771228 4.248998 2.808619 8.268238 2.178147 1.109385 2.181985 9.993709 11.265988 5.131258 5.343581 6.098402 7.261342 6.906284 6.949052 8.470683 8.452646 4.798943 4.426126 2.578848 3.130044 3.093714 2.533082 0.000000 8.354002 8.129771 5.310139 5.457743 6.975269 6.731473 7.659857 4.250950 2.807528 7.763132 2.178372 1.109313 2.182144 9.368600 10.714823 5.458848 4.929389 5.457964 7.205853 6.800600 7.249994 8.518441 8.166027 4.451441 4.761679 3.129687 2.576100 2.534672 3.093958 1.774588 0.000000 10.385426 9.743202 6.739700 7.186727 8.726470 7.882609 9.065390 5.316107 4.284498 9.568981 2.845036 2.197995 1.106458 11.407945 12.666104 7.053498 6.949510 6.982163 9.117268 7.653626 8.290856 9.959149 9.434183 5.224922 5.454510 4.814466 4.468919 2.618343 3.169079 3.108224 2.547117 0.000000 10.839246 10.563177 7.373003 7.807120 9.316546 8.683166 9.821647 6.096639 4.780878 10.212254 3.540360 2.204721 1.105626 11.891332 13.221106 7.438281 7.367164 7.809155 9.514750 8.659425 9.014817 10.632475 10.342541 6.286207 6.231229 4.936962 4.935651 3.820547 3.819911 2.529121 2.531565 1.787429 0.000000 10.754338 10.331684 6.716292 7.465303 8.924315 7.842379 9.157349 5.311290 4.283068 9.983778 2.841911 2.197860 1.106501 11.928669 13.137037 6.799288 7.249726 7.494214 9.159730 7.744422 8.023827 9.915185 9.681717 5.522169 5.158421 4.472382 4.810309 3.162188 2.616268 2.548940 3.108295 1.785676 1.787402 0.000000 2.057348 3.750999 6.639187 5.264809 4.432553 6.916070 5.677131 7.859144 8.099328 3.283262 9.520655 10.063673 11.530051 1.101948 2.197601 6.738803 5.030979 5.494961 4.309139 7.503882 7.672330 5.870552 5.772376 7.993268 8.772344 8.145437 7.388453 9.671227 10.262132 10.098877 9.495723 11.677891 12.011409 12.175766 0.000000 2.123921 2.432211 6.189525 4.731744 4.035809 6.324131 5.104417 7.274967 7.674753 2.577565 8.996259 9.680129 11.060568 1.104274 2.188655 6.584731 4.729730 4.608243 4.374128 6.668380 7.228485 5.532279 4.897576 7.166355 8.226216 7.962767 6.940618 8.948022 9.762891 9.907812 9.104330 11.047066 11.630991 11.720966 1.810950 0.000000 3.445222 4.158506 7.983556 6.715706 5.577198 7.786272 6.307568 9.273962 9.840524 4.215186 11.246831 12.005848 13.430553 2.171696 1.105997 8.239604 6.840560 6.752967 5.672097 8.210677 8.496939 6.324500 6.042960 9.240952 10.100030 10.010558 9.224989 11.259050 11.912159 12.143212 11.501489 13.468250 14.024870 14.022276 2.541341 2.552563 0.000000 2.793588 2.896583 6.716537 5.601219 4.342894 6.285064 4.769012 8.025417 8.805305 3.060105 10.198336 11.132087 12.528563 2.180450 1.102921 7.067355 5.980383 5.604420 4.617841 6.642287 6.971951 4.778016 4.385082 7.948341 8.765135 9.037364 8.324698 10.174090 10.765876 11.313798 10.750683 12.540508 13.227974 13.027539 3.109445 2.512031 1.789076 0.000000 2.723391 4.042482 7.099109 6.031891 4.677773 6.836390 5.329677 8.528413 9.155783 3.644949 10.643017 11.452724 12.930544 2.184007 1.103757 7.177020 6.203824 6.330155 4.520247 7.437826 7.383019 5.110532 5.296590 8.672234 9.245067 9.176471 8.685656 10.795448 11.195250 11.466768 11.074801 13.085785 13.552951 13.419752 2.550726 3.106276 1.790486 1.795860 0.000000 C13H24O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:13,15,12,14,11,9,8,6,7,4,3,5,10,2,1/CRV:13.3,14.1/rA:39OO1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s8;s1s2s5;s9;s11;s12;s1;s14;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2437857 0.1714280 0.1575725 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= 9591 NPrTT= 47358 LenC2= 8175 LenP2D= 25998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.17D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 192 192 192 192 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.946859190312 -659.088607810243 -0.141748619930 -659.182259045133 -0.093651234890 -658.376490903805 0.805768141328 -659.285535817491 -0.909044913686 -659.348968539697 -0.063432722206 -659.362176004976 -0.013207465280 -659.362638698915 -0.000462693939 -659.362682081075 -0.000043382160 -659.362942876195 -0.000260795119 -659.362942603339 0.000000272855 -659.362943062188 -0.000000458849 -659.362943137843 -0.000000075655 -659.362943161940 -0.000000024097 -659.362943163892 -0.000000001951 -659.362943163902 -0.000000000011 -659.362943163910 -0.000000000008 -659.362943164 17 6.558922327134e+02 -3.518100129523e+03 1.211236562796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026134. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 1.37D+02 5.03D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 5.48D+01 2.43D+00. 117 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 1.44D-01 5.58D-02. 116 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 2.94D-05 5.10D-04. 48 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 1.42D-09 4.21D-06. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 7.21D-14 2.11D-08. 1 vectors produced by pass 6 Test12= 8.20D-15 1.00D-09 XBig12= 8.70D-17 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.285 6.212 135.325 1.702 2.480 120.394 226.198 14.691 211.211 0.229 7.392 235.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2070.900S 2018-01-17T09:04:38.000+01:00 -18.79790 -18.75174 -10.01818 -9.95128 -9.91015 -9.89622 -9.89172 -9.89116 -9.89069 -9.88615 -9.88577 -9.88569 -9.88438 -9.88351 -9.87726 -0.99678 -0.92014 -0.76498 -0.71990 -0.70089 -0.68286 -0.65061 -0.63595 -0.59871 -0.57995 -0.53774 -0.52144 -0.50810 -0.49640 -0.47950 -0.44790 -0.43168 -0.41918 -0.41248 -0.40063 -0.39334 -0.38187 -0.37167 -0.36635 -0.36293 -0.35487 -0.34981 -0.33904 -0.33568 -0.32235 -0.31152 -0.30768 -0.30281 -0.29494 -0.28725 -0.28591 -0.28200 -0.27953 -0.27159 -0.26911 -0.26579 -0.25719 -0.24850 -0.22021 -0.04013 0.05879 0.07962 0.08476 0.09215 0.09580 0.09897 0.10472 0.10561 0.12072 0.12251 0.12635 0.13678 0.14462 0.14562 0.15283 0.15899 0.16037 0.16275 0.16825 0.17041 0.17389 0.17955 0.18081 0.18567 0.18665 0.19359 0.19705 0.20296 0.21809 0.22215 0.22368 0.22559 0.23094 0.24408 0.24644 0.25169 0.25258 0.26380 0.27019 0.27754 0.28133 0.28462 0.28849 0.28962 0.30263 0.30806 0.31105 0.31963 0.32354 0.33442 0.34357 0.34836 0.36246 0.36904 0.37554 0.38199 0.40128 0.40395 0.42654 0.43103 0.43582 0.44129 0.46421 0.46896 0.47357 0.49088 0.49678 0.50238 0.50661 0.52257 0.53312 0.54193 0.55078 0.57935 0.58641 0.61147 0.68851 0.72231 0.73796 0.75182 0.79298 0.81708 0.83511 0.84823 0.85963 0.88330 0.89013 0.91081 0.92906 0.95066 0.95759 0.97954 0.99168 1.01101 1.01181 1.02100 1.03474 1.05102 1.06321 1.07334 1.07781 1.08627 1.08857 1.08965 1.11453 1.12940 1.13162 1.14496 1.15441 1.17673 1.18384 1.19216 1.20768 1.24281 1.26229 1.27578 1.32287 1.38101 1.46539 1.49229 1.57601 1.68756 1.74700 22.41627 22.49218 22.50891 22.55779 22.59514 22.61365 22.61836 22.64087 22.65662 22.68110 22.68709 22.70201 22.70867 41.51487 41.55975 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 H H H H -0.269265 -0.247177 0.021797 -0.543982 -0.180982 -0.493389 -0.464203 -0.480743 -0.374462 0.187527 -0.350800 -0.358101 -0.696410 -0.260827 -0.665918 0.214005 0.243955 0.220505 0.262896 0.220184 0.214483 0.215883 0.246267 0.200072 0.202131 0.186883 0.203000 0.188963 0.186596 0.194321 0.195462 0.210420 0.215221 0.209539 0.221556 0.233205 0.215412 0.249938 0.226039 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 -0.269265 -0.247177 0.235801 -0.079522 0.081914 -0.058721 -0.002054 -0.078540 0.015421 0.187527 0.024759 0.031682 -0.061230 0.193934 0.025471 0.00000 -1.44920871e-03 -9.84791465e-02 -6.14884708e-01 1.85284998e+02 6.21154743e+00 1.35325104e+02 1.70180078e+00 2.47984914e+00 1.20394401e+02 -20.5073 -6.1052 -0.0008 -0.0006 0.0003 8.8280 12.7802 16.8578 27.3037 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.5930 16.6452 27.0574 43.4619 57.3770 72.2902 81.7168 97.2488 121.0439 130.7743 167.9602 193.6821 222.8598 229.4807 245.8888 260.9762 314.6592 330.3186 352.3489 428.8858 437.8205 463.0962 542.4604 609.2411 684.6444 701.9900 721.8054 747.5484 776.9527 798.1001 815.5108 825.1528 848.7209 862.4911 893.1138 928.9637 952.7432 959.1435 969.7235 991.4443 1010.4838 1019.5852 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