Gaussian 09 GINC-KIMIK2028 CBGUSER 000227191 EM64L-G09RevD.01 8-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 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,12,13,7,9,5,6,8,10,11,4,14,3,1,2/E:(1,2)(3,4)/CRV:13.3,14.1/rA:40OOO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s11;s11;s2s3s11;s12;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22964.inp" -scrdir="/scratch/" chk=000227191.chk nprocshared=4 mem=7500MB #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 000227191 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 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 4 8 10 14 14 5 6 17 7 18 19 9 20 21 8 22 23 24 25 10 26 27 28 29 12 13 14 30 15 31 32 16 33 34 35 36 37 38 39 40 1.4377 1.4356 1.431 1.3647 1.2245 1.5189 1.5163 1.0973 1.5081 1.0934 1.0968 1.526 1.0964 1.0974 1.5139 1.0931 1.0964 1.0952 1.0936 1.5219 1.097 1.0972 1.0963 1.0964 1.5374 1.5375 1.5205 1.0978 1.5236 1.0967 1.0971 1.5235 1.0969 1.0967 1.0946 1.0947 1.0942 1.0946 1.0948 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 4 10 1 1 1 5 5 6 4 4 4 7 7 18 4 4 4 9 9 20 5 5 5 8 8 22 1 1 1 7 7 24 6 6 6 10 10 26 2 2 2 9 9 28 12 12 12 13 13 14 11 11 11 15 15 31 11 11 11 16 16 33 2 2 3 12 12 12 35 35 36 13 13 13 38 38 39 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 14 5 6 17 6 17 17 7 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 13 14 30 14 30 30 15 31 32 31 32 32 16 33 34 33 34 34 3 11 11 35 36 37 36 37 37 38 39 40 39 40 40 108.4224 115.4924 106.179 109.8367 107.0781 113.516 109.697 110.2655 101.4832 112.8867 111.0861 113.4142 109.5853 108.2829 111.5067 109.8293 109.6321 109.6731 108.5686 107.5379 101.9335 113.7766 109.827 112.9873 109.9581 108.2343 106.9553 107.6513 109.6992 111.2118 112.5847 108.612 111.6755 110.7856 110.2834 108.7894 109.3311 105.7902 108.8541 109.1718 109.2633 110.1406 110.1095 109.281 110.6773 109.7395 108.659 109.7223 108.7993 109.2124 112.6777 109.3134 110.3469 108.6984 108.6852 106.9425 112.6867 110.4001 109.3238 108.7638 108.5548 106.9306 125.9333 109.7472 124.3194 110.9716 109.9811 111.7355 107.9712 108.4483 107.5962 110.973 110.0156 111.6478 107.9868 108.4186 107.6665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 14 14 14 10 10 1 1 1 6 6 6 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 26 26 26 27 27 27 13 13 13 14 14 14 30 30 30 12 12 12 14 14 14 30 30 30 12 12 13 13 30 30 11 11 11 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 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 4 4 4 8 8 8 10 10 10 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 6 17 7 24 25 9 28 29 3 11 7 18 19 7 18 19 7 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 10 26 27 10 26 27 10 26 27 1 24 25 1 24 25 1 24 25 2 28 29 2 28 29 2 28 29 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 2 3 2 3 2 3 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -15.4676 -138.5831 101.6789 -9.2139 110.3873 -131.5995 179.9978 59.7368 -59.7242 0.0078 -179.9364 33.6477 155.3765 -82.7715 154.4172 -83.8541 37.9979 -81.7344 39.9944 161.8464 -62.8548 175.3593 57.4073 178.4584 56.6725 -61.2795 54.92 -66.8659 175.1821 -37.7467 -159.7038 78.8083 -159.1082 78.9347 -42.5531 79.7657 -42.1914 -163.6792 178.2383 56.7993 -59.9819 -59.8855 178.6755 61.8943 57.3528 -64.0862 179.1326 30.0045 -87.2772 150.5672 152.5029 35.2212 -86.9344 -86.4555 156.2628 34.1072 -179.35 -59.6893 60.896 -56.7622 62.8985 -176.5161 58.3225 177.9832 -61.4315 -179.1662 -58.195 59.1471 59.5925 -179.4363 -62.0942 -59.76 61.2111 178.5532 176.63 -61.5373 55.8278 -62.1185 59.7141 177.0793 57.3084 179.1411 -63.4938 -119.1527 60.902 119.0333 -60.912 -0.1401 179.9146 56.2426 175.646 -64.9318 -65.0791 54.3243 173.7465 178.8663 -61.7304 57.6919 -56.7218 -176.1678 64.3552 -179.4755 61.0785 -58.3985 64.5192 -54.9268 -174.4038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 240 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 8905 LenP2D= 28087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.97D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00132 0.00269 0.00320 0.00375 0.00438 0.00455 0.00458 0.00493 0.00577 0.00663 0.02365 0.02960 0.03245 0.03430 0.03602 0.03714 0.03753 0.04063 0.04098 0.04258 0.04716 0.04820 0.04843 0.04870 0.04935 0.04969 0.05188 0.05361 0.05420 0.05515 0.05542 0.05567 0.05582 0.05613 0.05778 0.05826 0.06503 0.06817 0.07069 0.07583 0.08099 0.08173 0.08395 0.08492 0.08566 0.09625 0.11012 0.11367 0.11559 0.12067 0.12220 0.12335 0.12356 0.13596 0.15369 0.15958 0.16000 0.16003 0.16006 0.16013 0.16162 0.16794 0.17620 0.20191 0.21173 0.21905 0.21965 0.22028 0.22292 0.22686 0.23904 0.24720 0.25623 0.28083 0.28319 0.28852 0.29347 0.29906 0.30005 0.30204 0.30298 0.30525 0.30704 0.32220 0.33835 0.33945 0.33992 0.34001 0.34006 0.34018 0.34040 0.34052 0.34058 0.34072 0.34085 0.34118 0.34151 0.34215 0.34243 0.34261 0.34271 0.34294 0.34325 0.34335 0.34398 0.34446 0.34481 0.35467 0.37031 0.38258 0.40445 0.50738 0.94689 RFO step: Lambda=-5.82918088D-09. 1 2 0.00085877 0.00000045 0.00000028 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.83093 2.80212 2.82613 2.64083 2.37149 2.92748 2.90459 2.09889 2.92847 2.08482 2.09209 2.92070 2.09853 2.09499 2.91411 2.08569 2.08850 2.09820 2.08514 2.88681 2.08705 2.09281 2.09042 2.09079 2.94040 2.93966 2.88196 2.09074 2.91645 2.09369 2.09257 2.91668 2.09250 2.09345 2.09004 2.08862 2.08933 2.08994 2.08858 2.08914 1.89715 2.02819 1.84711 1.90717 1.85615 2.00308 1.92975 1.91378 1.80562 1.95761 1.91895 1.97036 1.92281 1.88784 1.96080 1.89566 1.89012 1.92245 1.92180 1.87041 1.77647 1.97124 1.92601 1.96789 1.92620 1.89432 1.84223 1.91354 1.87559 1.93768 1.98794 1.90415 1.94620 1.90208 1.91894 1.91899 1.90588 1.87021 1.86832 1.89106 1.89355 1.95866 1.96510 1.88498 1.93939 1.91283 1.90819 1.91343 1.90880 1.88022 1.98578 1.88116 1.89221 1.91386 1.91915 1.86766 1.98632 1.89262 1.87993 1.91785 1.91435 1.86880 2.14216 1.95003 2.19099 1.94114 1.93523 1.94325 1.88419 1.87958 1.87776 1.94183 1.93481 1.94228 1.88439 1.88085 1.87701 -0.05825 -2.22400 1.99473 -0.35719 1.73103 -2.48473 -3.09280 1.07451 -0.96782 0.00805 -3.13353 0.44526 2.57389 -1.60801 2.54969 -1.60486 0.49642 -1.55778 0.57085 2.67214 -1.07400 3.07812 1.05241 3.13817 1.00711 -1.01860 0.95408 -1.17699 3.08049 -0.64591 -2.76043 1.39897 -2.76599 1.40268 -0.72111 1.40466 -0.70986 -2.83364 3.10281 0.98120 -1.06384 -1.06459 3.09699 1.05195 0.99454 -1.12707 3.11108 0.62223 -1.44998 2.67559 2.73907 0.66686 -1.49075 -1.42251 2.78847 0.63085 3.14034 -1.07028 1.06099 -1.03107 1.04149 -3.11042 1.01622 3.08878 -1.06313 -3.05714 -0.93091 1.08501 1.10861 -3.04834 -1.03242 -0.94858 1.17765 -3.08962 3.07815 -1.06501 0.95182 -1.08796 1.05207 3.06890 0.96994 3.10997 -1.15638 -2.05459 1.08702 2.09559 -1.04598 0.01997 -3.12160 1.01219 3.10897 -1.08414 -1.09582 1.00096 3.09103 3.13837 -1.04804 1.04203 -0.99954 -3.09676 1.09823 -3.12566 1.06031 -1.02789 1.10761 -0.98960 -3.07781 0.00001 0.00000 -0.00002 0.00000 0.00005 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00003 0.00006 0.00006 0.00007 0.00007 0.00007 0.00008 0.00006 0.00006 0.00007 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00005 0.00004 0.00002 0.00004 0.00003 0.00003 0.00005 0.00004 -0.00006 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 0.00008 0.00007 0.00007 0.00006 0.00004 0.00005 0.00009 0.00008 0.00008 0.00028 0.00026 0.00029 0.00028 0.00026 0.00024 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00006 -0.00006 -0.00005 0.00006 -0.00005 -0.00003 -0.00004 0.00008 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00007 -0.00005 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00003 -0.00006 -0.00002 0.00001 0.00005 0.00000 0.00002 -0.00006 0.00005 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00008 0.00004 -0.00001 0.00006 -0.00009 0.00007 -0.00008 0.00007 -0.00002 -0.00006 0.00004 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 0.00004 0.00000 0.00005 -0.00003 0.00003 0.00002 -0.00006 0.00000 -0.00009 -0.00004 0.00007 0.00008 -0.00002 0.00005 -0.00004 -0.00005 0.00002 0.00002 -0.00001 -0.00005 -0.00003 0.00004 0.00000 0.00004 0.00001 -0.00003 0.00005 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00001 0.00001 0.00058 0.00060 0.00056 -0.00066 -0.00073 -0.00065 -0.00140 -0.00146 -0.00140 -0.00005 -0.00011 -0.00027 -0.00020 -0.00018 -0.00026 -0.00019 -0.00018 -0.00020 -0.00013 -0.00012 0.00003 0.00001 0.00004 0.00005 0.00003 0.00006 0.00001 -0.00002 0.00002 -0.00012 -0.00016 -0.00027 -0.00017 -0.00021 -0.00032 -0.00021 -0.00025 -0.00037 -0.00030 -0.00024 -0.00027 -0.00029 -0.00023 -0.00027 -0.00031 -0.00025 -0.00028 0.00048 0.00047 0.00042 0.00051 0.00049 0.00045 0.00057 0.00056 0.00052 0.00009 0.00016 0.00012 0.00003 0.00010 0.00006 0.00009 0.00017 0.00012 -0.00030 -0.00026 -0.00032 -0.00032 -0.00029 -0.00034 -0.00022 -0.00018 -0.00024 -0.00010 -0.00016 -0.00014 -0.00017 -0.00023 -0.00021 -0.00011 -0.00017 -0.00015 0.00117 0.00111 0.00118 0.00112 0.00106 0.00100 -0.00034 -0.00034 -0.00032 -0.00034 -0.00034 -0.00032 -0.00035 -0.00036 -0.00033 -0.00012 -0.00013 -0.00013 -0.00005 -0.00005 -0.00006 -0.00008 -0.00008 -0.00009 2.83100 2.80208 2.82611 2.64079 2.37157 2.92754 2.90458 2.09889 2.92846 2.08481 2.09210 2.92070 2.09854 2.09499 2.91413 2.08568 2.08850 2.09821 2.08513 2.88680 2.08705 2.09280 2.09042 2.09080 2.94046 2.93961 2.88193 2.09075 2.91644 2.09369 2.09257 2.91669 2.09250 2.09345 2.09004 2.08862 2.08933 2.08995 2.08857 2.08915 1.89711 2.02818 1.84709 1.90719 1.85609 2.00306 1.92976 1.91383 1.80562 1.95763 1.91888 1.97040 1.92276 1.88788 1.96081 1.89566 1.89011 1.92246 1.92181 1.87039 1.77639 1.97128 1.92600 1.96795 1.92611 1.89439 1.84215 1.91361 1.87557 1.93762 1.98798 1.90419 1.94617 1.90206 1.91893 1.91897 1.90593 1.87025 1.86831 1.89111 1.89351 1.95869 1.96513 1.88492 1.93939 1.91274 1.90816 1.91349 1.90888 1.88020 1.98582 1.88112 1.89217 1.91388 1.91916 1.86765 1.98627 1.89260 1.87997 1.91784 1.91438 1.86881 2.14213 1.95008 2.19097 1.94113 1.93520 1.94326 1.88420 1.87956 1.87779 1.94183 1.93483 1.94224 1.88439 1.88086 1.87702 -0.05767 -2.22340 1.99529 -0.35785 1.73029 -2.48539 -3.09420 1.07305 -0.96922 0.00799 -3.13364 0.44499 2.57369 -1.60819 2.54943 -1.60505 0.49625 -1.55798 0.57072 2.67202 -1.07397 3.07813 1.05245 3.13822 1.00714 -1.01854 0.95409 -1.17700 3.08051 -0.64603 -2.76059 1.39870 -2.76616 1.40247 -0.72143 1.40445 -0.71011 -2.83401 3.10251 0.98096 -1.06411 -1.06488 3.09676 1.05169 0.99423 -1.12732 3.11080 0.62271 -1.44951 2.67601 2.73958 0.66736 -1.49030 -1.42194 2.78902 0.63137 3.14043 -1.07012 1.06111 -1.03104 1.04159 -3.11036 1.01631 3.08895 -1.06300 -3.05744 -0.93117 1.08469 1.10829 -3.04863 -1.03276 -0.94880 1.17746 -3.08985 3.07805 -1.06517 0.95168 -1.08813 1.05184 3.06869 0.96984 3.10981 -1.15653 -2.05342 1.08813 2.09678 -1.04486 0.02103 -3.12060 1.01186 3.10863 -1.08446 -1.09616 1.00062 3.09071 3.13802 -1.04839 1.04170 -0.99966 -3.09688 1.09810 -3.12571 1.06026 -1.02795 1.10754 -0.98969 -3.07789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000004 0.003472 0.000859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.369767e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 4 8 10 14 14 5 6 17 7 18 19 9 20 21 8 22 23 24 25 10 26 27 28 29 12 13 14 30 15 31 32 16 33 34 35 36 37 38 39 40 1.4981 1.4828 1.4955 1.3975 1.2549 1.5492 1.537 1.1107 1.5497 1.1032 1.1071 1.5456 1.1105 1.1086 1.5421 1.1037 1.1052 1.1103 1.1034 1.5276 1.1044 1.1075 1.1062 1.1064 1.556 1.5556 1.5251 1.1064 1.5433 1.1079 1.1073 1.5434 1.1073 1.1078 1.106 1.1053 1.1056 1.106 1.1052 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 4 10 1 1 1 5 5 6 4 4 4 7 7 18 4 4 4 9 9 20 5 5 5 8 8 22 1 1 1 7 7 24 6 6 6 10 10 26 2 2 2 9 9 28 12 12 12 13 13 14 11 11 11 15 15 31 11 11 11 16 16 33 2 2 3 12 12 12 35 35 36 13 13 13 38 38 39 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 14 5 6 17 6 17 17 7 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 13 14 30 14 30 30 15 31 32 31 32 32 16 33 34 33 34 34 3 11 11 35 36 37 36 37 37 38 39 40 39 40 40 108.6987 116.2066 105.8317 109.2727 106.3495 114.7678 110.5665 109.6515 103.4544 112.163 109.9476 112.8932 110.1687 108.1651 112.3458 108.6136 108.2956 110.1481 110.1112 107.1667 101.7844 112.9435 110.3524 112.752 110.3634 108.5365 105.5523 109.6377 107.4637 111.0209 113.9004 109.0998 111.509 108.9814 109.9473 109.95 109.1991 107.1551 107.0466 108.3495 108.4924 112.223 112.5922 108.0016 111.1188 109.597 109.3314 109.6313 109.3661 107.7288 113.7765 107.7827 108.4159 109.6559 109.9589 107.0088 113.8078 108.4393 107.7121 109.8844 109.6841 107.0744 122.7367 111.7288 125.5346 111.219 110.8803 111.3398 107.9562 107.6919 107.5879 111.2587 110.8565 111.2844 107.9676 107.7648 107.5449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 14 14 14 10 10 1 1 1 6 6 6 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 26 26 26 27 27 27 13 13 13 14 14 14 30 30 30 12 12 12 14 14 14 30 30 30 12 12 13 13 30 30 11 11 11 31 31 31 32 32 32 11 11 11 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 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 4 4 4 8 8 8 10 10 10 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 6 17 7 24 25 9 28 29 3 11 7 18 19 7 18 19 7 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 10 26 27 10 26 27 10 26 27 1 24 25 1 24 25 1 24 25 2 28 29 2 28 29 2 28 29 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 2 3 2 3 2 3 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -3.3377 -127.4256 114.2897 -20.4656 99.1805 -142.3646 -177.2043 61.5651 -55.4519 0.461 -179.5379 25.5114 147.4733 -92.1322 146.0865 -91.9516 28.443 -89.2543 32.7076 153.1021 -61.5357 176.3632 60.2986 179.8042 57.703 -58.3615 54.6648 -67.4363 176.4991 -37.0079 -158.1608 80.1552 -158.4797 80.3674 -41.3166 80.481 -40.6719 -162.3559 177.7779 56.2186 -60.9533 -60.9963 177.4444 60.2725 56.9831 -64.5762 178.2519 35.6511 -83.0776 153.3002 156.9372 38.2085 -85.4138 -81.504 159.7673 36.145 179.9283 -61.3227 60.7904 -59.076 59.6731 -178.2138 58.2252 176.9742 -60.9127 -175.1614 -53.3372 62.1665 63.5189 -174.6569 -59.1532 -54.3498 67.4744 -177.0219 176.3649 -61.0205 54.5352 -62.3355 60.2792 175.8349 55.5737 178.1884 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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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 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5.954643 5.280050 3.043180 4.929372 4.470678 3.095925 2.542963 5.801039 5.267466 4.267494 4.532891 0.000000 3.404022 2.644494 4.612219 2.820730 4.269712 2.187042 5.210724 4.844000 1.107466 2.161679 4.873760 5.634204 6.093032 3.956336 5.090204 6.060761 2.568534 4.586554 4.687350 2.532077 3.105641 6.223615 5.407357 5.330794 5.433653 1.779820 0.000000 4.538957 2.121770 2.738983 4.247565 5.317878 2.831380 6.337996 5.685506 2.199005 1.106203 4.133412 5.226482 4.754432 2.734384 5.443976 4.467734 4.778305 5.924897 5.063362 3.202216 2.606266 7.063868 7.005905 5.546165 6.458368 2.539372 3.101383 0.000000 5.038768 2.123760 2.652742 4.274021 5.337177 2.832786 6.601584 6.293988 2.203728 1.106398 4.114612 4.734056 5.182616 2.692611 4.498759 5.391484 4.483203 5.626575 5.240527 2.643071 3.148412 7.403220 7.102139 6.395502 7.117045 3.109293 2.542922 1.790051 0.000000 7.067947 2.391962 3.319704 7.064973 8.543449 6.100093 9.328528 8.489984 4.593390 3.887099 1.106372 2.187444 2.187553 2.139509 2.800022 2.810093 6.984431 9.018519 8.725065 6.472039 6.450776 10.297876 9.611537 8.693485 8.853085 4.512579 4.505473 4.348743 4.365559 0.000000 9.425328 4.376257 4.076188 9.207322 10.623530 8.111468 11.573305 10.868362 6.698962 5.729686 2.168323 1.107932 2.723382 3.461756 2.181667 4.162279 9.055174 10.957659 10.757317 8.229078 8.483390 12.537633 11.841617 11.069178 11.300327 6.858132 6.495362 6.182392 5.798632 2.543499 0.000000 9.153504 3.948467 2.819045 8.750360 10.035188 7.468279 11.143054 10.552716 6.241126 5.004308 2.176222 1.107338 2.805092 2.731946 2.185118 4.260272 8.720269 10.329346 10.022790 7.428297 7.739605 12.033847 11.522870 10.657229 11.139982 6.607155 6.183278 5.347789 4.832583 3.089778 1.780862 0.000000 8.868075 3.977042 2.812085 8.815987 10.097633 7.526349 11.014972 10.142540 6.305135 5.028062 2.176162 2.795762 1.107302 2.741966 4.258772 2.184242 9.037634 10.641845 9.951290 7.782273 7.488953 11.825699 11.543920 10.035557 10.659250 6.330351 6.618204 4.900403 5.288751 3.090296 3.053630 2.578325 0.000000 9.141678 4.385261 4.069393 9.243349 10.656521 8.141531 11.433551 10.471051 6.734885 5.733177 2.166960 2.731576 1.107807 3.461893 4.159672 2.182043 9.319848 11.212880 10.673648 8.512142 8.250137 12.326407 11.836033 10.486163 10.831116 6.586722 6.865667 5.809130 6.147683 2.534061 2.420727 3.082594 1.781485 0.000000 8.011229 3.637470 4.341466 7.615008 9.030999 6.738648 9.989129 9.493108 5.363239 4.815902 2.853795 2.200148 4.265313 3.469772 1.106000 5.317092 7.221145 9.204162 9.359957 6.760654 7.396836 11.015971 10.084610 9.908528 9.913189 5.681936 4.794481 5.657199 4.782536 2.607604 2.555962 3.111653 4.805628 4.367960 0.000000 9.356534 4.678866 4.512151 8.784401 10.090066 7.743835 11.205681 10.819800 6.514491 5.689193 3.551106 2.195300 4.756471 4.079411 1.105252 6.100613 8.440973 10.172736 10.309922 7.564029 8.338207 12.185396 11.359120 11.170751 11.348778 7.007112 6.024634 6.436771 5.364707 3.811814 2.515598 2.537081 4.929540 4.810123 1.788444 0.000000 7.740204 3.160833 3.218006 7.103401 8.376011 5.996129 9.534550 9.180070 4.830253 3.973926 2.887348 2.201388 4.338159 2.781136 1.105626 5.424082 6.842801 8.488124 8.549783 5.801677 6.577161 10.485624 9.754826 9.496083 9.780692 5.428814 4.412686 4.776142 3.592743 3.177051 3.109671 2.541992 4.531656 4.779871 1.785741 1.783953 0.000000 7.263906 3.644757 4.284334 7.694941 9.095020 6.793015 9.624429 8.469819 5.444089 4.796140 2.849351 4.270666 2.200719 3.442931 5.313479 1.105950 7.906525 9.823958 9.124320 7.449083 6.774759 10.474502 10.064802 8.419593 8.713785 4.936505 5.793668 4.690683 5.609747 2.613065 4.386918 4.810440 3.111290 2.561411 5.211876 6.276030 5.607279 0.000000 8.543726 4.715486 4.472147 8.916770 10.210182 7.849648 10.814351 9.663028 6.640178 5.706449 3.550745 4.756797 2.195087 4.075031 6.099089 1.105227 9.257968 10.960290 10.072387 8.424040 7.649303 11.576544 11.374308 9.448688 9.988916 6.244848 7.128796 5.348799 6.381440 3.815760 4.805466 4.936577 2.540191 2.511623 6.271909 6.939029 6.398772 1.788512 0.000000 6.987718 3.216400 3.154906 7.249329 8.503315 6.114534 9.192043 8.126995 4.979373 3.999402 2.893237 4.336736 2.200723 2.774183 5.430188 1.105528 7.647192 9.237708 8.333726 6.672939 5.891289 9.946281 9.790544 7.913241 8.564732 4.666255 5.574908 3.570940 4.718366 3.202141 4.779165 4.518919 2.534926 3.109080 5.628509 6.400343 5.443731 1.786452 1.783364 0.000000 1.1091794 0.1528903 0.1445808 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= 201 202 202 202 202 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 8829 LenP2D= 27745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.18D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.061122900673 -734.208987102877 -0.147864202204 -734.346073453651 -0.137086350774 -733.312992826637 1.033080627014 -734.365721109870 -1.052728283233 -734.478738574678 -0.113017464809 -734.480201405410 -0.001462830731 -734.480558764114 -0.000357358705 -734.480611698539 -0.000052934424 -734.480614092867 -0.000002394329 -734.480663125196 -0.000049032329 -734.480663205501 -0.000000080305 -734.480663226513 -0.000000021013 -734.480663324579 -0.000000098066 -734.480663328061 -0.000000003482 -734.480663328265 -0.000000000204 -734.480663328300 -0.000000000035 -734.480663328 17 7.319423955729e+02 -3.973973341697e+03 1.377267437994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 983040000 MDV= 746651367 LenX= 746651367 LenY= 746607662 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08737497e+00 3.30935689e-01 -3.16363613e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 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 -0.019248806 -0.016642566 -0.010604533 -0.000167022 -0.003724017 -0.017566827 0.001042355 0.010078332 0.042240349 -0.010884150 0.019714651 0.010290271 0.002252296 0.009406189 0.009696400 -0.007745424 -0.003111381 -0.003343612 0.018310728 0.003160908 -0.006579613 0.014890347 -0.020061199 -0.001271918 -0.008520622 -0.002266209 -0.004313830 0.027454969 0.005694858 0.008850746 -0.009176023 -0.000443642 0.002236015 0.000403767 0.003739464 0.000411917 0.000943549 -0.003290317 0.001117937 -0.024184973 -0.012157380 -0.040435078 -0.001955654 0.004375745 -0.002522997 -0.000666007 -0.005015524 0.000132692 -0.002335852 0.009381697 -0.006435425 0.000452419 0.006030621 0.000354514 -0.003144003 -0.001253450 0.006484362 0.000946439 0.007567818 0.003033776 0.003893275 -0.003817736 0.005723827 0.005482862 -0.001577787 0.002619651 0.003183259 0.003004997 -0.005040457 0.003852200 -0.007678865 0.006180974 0.001500264 -0.004113341 -0.006441861 0.003204936 -0.005345961 -0.000814716 -0.000711952 0.005672633 -0.004661968 -0.000195608 -0.002197633 0.007583385 -0.001631796 0.005287621 0.006292427 0.004386452 -0.000516876 -0.003499322 -0.004793543 -0.004305287 -0.003821868 -0.002326315 -0.002014011 0.006625916 -0.002731673 0.004332285 0.005357775 -0.005639087 0.001494627 -0.004960546 0.004209507 0.000040997 -0.006171850 -0.003417359 0.006515189 -0.001312787 0.005327044 0.002413887 0.004231537 0.004158016 -0.001876098 -0.005831494 -0.002073316 -0.006850085 0.001863735 0.005654500 0.000346845 0.004302501 0.042240349 0.009028763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.495515231516 -734.495538495477 -0.000023263961 -734.495537828951 0.000000666525 -734.495538754935 -0.000000925984 -734.495538761839 -0.000000006904 -734.495538763854 -0.000000002015 -734.495538764336 -0.000000000481 -734.495538764352 -0.000000000017 -734.495538764 8 7.307609658600e+02 -3.933153655126e+03 1.357728047350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 983040000 MDV= 746651367 LenX= 746651367 LenY= 746607662 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|40 H 1S|2S 1.13243 0.85934 0.94795 0.91376 1.06803 1.03786 1.29006 0.31669 0.26646 0.44666 1.13244 0.85921 0.95451 0.89819 0.98140 1.24187 1.18348 0.15690 0.45684 0.39743 1.13253 0.85916 0.97524 0.85418 1.29986 1.02398 1.05420 0.45397 0.38003 0.21636 1.17451 0.81404 0.74504 0.55289 0.89785 0.73923 0.88825 0.01460 0.03317 0.14366 1.17430 0.81421 0.72557 0.63294 0.84895 0.91193 0.90332 0.07139 0.23736 0.16088 1.17430 0.81419 0.72689 0.61757 0.86013 0.91844 0.88287 0.06418 0.20516 0.14923 1.17430 0.81426 0.72788 0.61760 0.89597 0.85496 0.91104 0.16399 0.09288 0.20193 1.17445 0.81422 0.74761 0.60399 0.71882 0.90223 0.95150 0.06958 0.10172 0.21146 1.17425 0.81422 0.72397 0.61977 0.84742 0.94356 0.88448 0.04626 0.20865 0.12020 1.17443 0.81413 0.74672 0.62538 0.75554 0.96235 0.85872 0.03214 0.21227 0.10610 1.17431 0.81405 0.72629 0.59219 0.86263 0.87355 0.89467 0.04912 0.01485 0.12999 1.17431 0.81424 0.72430 0.63233 0.87444 0.84995 0.92622 0.15487 0.05725 0.18272 1.17431 0.81424 0.72427 0.63216 0.87935 0.84470 0.92665 0.15216 0.05807 0.18377 1.17469 0.81384 0.80737 0.28038 0.83581 0.71789 0.86818 0.03992 0.17778 0.06400 1.17425 0.81436 0.72371 0.69290 0.91017 0.88242 0.91221 0.20974 0.16194 0.21794 1.17425 0.81436 0.72364 0.69356 0.90228 0.88210 0.92084 0.19586 0.16219 0.22970 0.51826 0.27604 0.51361 0.25403 0.51363 0.26989 0.51161 0.29057 0.51166 0.28101 0.51248 0.26149 0.51397 0.26072 0.51600 0.29300 0.51665 0.26222 0.50925 0.24133 0.51192 0.28609 0.51327 0.26264 0.51287 0.26706 0.51263 0.26250 0.51400 0.28411 0.51137 0.26710 0.51132 0.26786 0.51412 0.28458 0.51043 0.27719 0.51083 0.27400 0.51160 0.26143 0.51040 0.27687 0.51082 0.27429 0.51148 0.26056 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O 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 -0.279235 -0.262274 -0.249508 -0.003231 -0.480834 -0.412956 -0.454803 -0.295585 -0.382789 -0.287786 -0.131662 -0.390631 -0.389680 0.220143 -0.699626 -0.698777 0.205703 0.232361 0.216483 0.197824 0.207331 0.226033 0.225306 0.191005 0.221135 0.249426 0.201985 0.224099 0.220073 0.224867 0.201890 0.221525 0.220814 0.201292 0.212372 0.215168 0.226971 0.212728 0.214883 0.227960 0.00000 1.06408374e+00 2.98425749e-01 -2.14589446e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7046 0.7585 -0.5454 2.8614 -80.2880 -96.6237 -104.7841 4.2352 10.8317 -2.2542 13.6106 -2.7251 -10.8855 4.2352 10.8317 -2.2542 83.6410 1.0367 -4.2018 4.0984 -6.7351 -16.3125 16.4870 -3.1070 3.5731 -0.4179 -7885.1310 -1049.0431 -481.1822 -74.5973 42.0139 -41.6939 16.7368 1.2638 9.0654 -1553.8924 -1549.1297 -250.0437 -15.2410 -20.0454 -8.0122 0 -734.4955388 5.762E-9 9.7E-6 10.1191716,-2.0260481,-8.0931235,3.1487571,8.0531198,-1.6759765 C01 [X(C13H24O3)] 1.0640837 0.2984257 -0.2145894 @ 0.000003977 -0.000007239 -0.000009227 0.000012575 0.000007366 0.000014826 -0.000002767 0.000002288 0.000051075 -0.000014846 0.000013045 0.000002804 0.000015111 0.000008731 -0.000001200 0.000000441 -0.000005768 -0.000007632 0.000010774 0.000009024 0.000003841 -0.000006819 -0.000009695 -0.000007935 -0.000005692 -0.000000653 -0.000006266 -0.000007599 -0.000006696 -0.000019102 0.000009089 -0.000024019 0.000017466 -0.000002761 0.000019970 -0.000004399 -0.000005499 -0.000002113 -0.000000428 -0.000002174 -0.000004249 -0.000063824 -0.000003257 -0.000001928 0.000007872 0.000000608 -0.000000649 0.000003029 0.000001496 0.000001015 -0.000003309 -0.000001404 -0.000001025 -0.000003651 -0.000003301 -0.000006239 -0.000004277 0.000001105 0.000003084 0.000000687 0.000002370 0.000000801 -0.000000831 -0.000002051 0.000002270 -0.000006411 -0.000007886 0.000001780 -0.000008829 0.000001564 0.000004330 -0.000001671 -0.000000774 0.000004987 -0.000004647 0.000000325 0.000000988 0.000000900 0.000001676 0.000000789 0.000002297 0.000001629 0.000002637 0.000006034 -0.000000875 -0.000000293 0.000004988 0.000002238 0.000000822 0.000001930 -0.000001910 -0.000003507 0.000005800 0.000002266 -0.000004799 0.000007100 0.000001921 -0.000000155 0.000003688 0.000000003 0.000000344 0.000004637 -0.000000376 -0.000000648 0.000004888 -0.000003103 -0.000003021 0.000003702 -0.000000734 -0.000000903 0.000003584 0.000000405 -0.000000480 0.000000492 0.000002312 -0.000000825 0.000001104 0.000001943 0.000000633 0.000000893 204.13729999999993 AuxInfo=1/0/N:15,16,12,13,7,9,5,6,8,10,11,4,14,3,1,2/E:(1,2)(3,4)/CRV:13.3,14.1/rA:40OOO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s11;s11;s2s3s11;s12;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000227191 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,12,13,7,9,5,6,8,10,11,4,14,3,1,2/E:(1,2)(3,4)/CRV:13.3,14.1/rA:40OOO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s11;s11;s2s3s11;s12;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23858.inp" -scrdir="/scratch/" chk=000227191-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 000227191 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 16 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 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 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 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| 0.000129 0.000029 0.067491 0.019711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.758651e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.1691155419 208 480 208 63 63 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:15,16,12,13,7,9,5,6,8,10,11,4,14,3,1,2/E:(1,2)(3,4)/CRV:13.3,14.1/rA:40OOO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s11;s11;s2s3s11;s12;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.223445 0.000000 7.063781 2.329066 0.000000 1.498066 4.991230 6.652985 0.000000 2.431116 6.372762 7.793093 1.549152 0.000000 2.475218 3.826061 5.215828 1.537041 2.599511 0.000000 2.408930 7.316446 8.925825 2.432802 1.549679 3.772494 0.000000 1.482819 6.622410 8.331793 2.422241 2.399090 3.564975 1.542083 0.000000 2.996006 2.430996 4.243836 2.560794 3.966985 1.545569 4.916261 4.389268 0.000000 4.374437 1.495526 2.751492 3.913468 5.139537 2.540436 6.220262 5.678913 1.527636 0.000000 7.511749 2.420078 2.474946 7.388342 8.791089 6.243049 9.697015 8.910152 4.835988 3.806150 0.000000 8.631013 3.489983 3.083344 8.314775 9.686351 7.152588 10.705594 10.067532 5.800158 4.749051 1.555990 0.000000 8.314252 3.509637 3.066316 8.368088 9.734601 7.197181 10.557001 9.623469 5.854064 4.759198 1.555603 2.566171 0.000000 6.548222 1.397469 1.254937 6.274981 7.578808 4.985101 8.594281 7.905544 3.730870 2.456706 1.525069 2.517689 2.517902 0.000000 8.359415 3.603425 3.690431 7.866975 9.216719 6.816991 10.287310 9.825362 5.520799 4.697303 2.596013 1.543320 3.960458 3.079593 0.000000 7.678607 3.634620 3.642401 7.972833 9.308984 6.900074 9.964863 8.875080 5.626868 4.705174 2.596252 3.961753 1.543443 3.068450 5.186150 0.000000 2.101089 5.086746 6.908018 1.110687 2.200542 2.178155 2.932851 3.092962 2.765666 4.203258 7.402252 8.200976 8.521647 6.411011 7.577990 8.257282 0.000000 3.352649 6.851927 8.208465 2.215059 1.103238 3.145979 2.224593 3.380509 4.488598 5.617033 9.248280 9.999035 10.304091 8.028685 9.380509 10.015464 2.426053 0.000000 2.954065 6.446052 7.592771 2.189915 1.107086 2.661869 2.193215 2.808182 4.166040 5.088610 8.851510 9.780865 9.691278 7.538342 9.428490 9.226734 3.076230 1.790061 0.000000 3.430814 4.159442 5.235917 2.164556 2.821064 1.110494 4.249946 4.386015 2.191886 2.803751 6.502055 7.210469 7.557341 5.170383 6.736928 7.452874 2.546992 3.003123 2.806188 0.000000 2.700876 4.139150 5.233732 2.159021 2.820414 1.108620 3.877446 3.511881 2.190008 2.770524 6.492140 7.518463 7.245081 5.160777 7.382745 6.793950 3.082384 3.559038 2.474722 1.785769 0.000000 3.369352 8.228308 9.703758 3.409281 2.225571 4.595536 1.103703 2.216451 5.848923 7.058225 10.617667 11.648227 11.417818 9.460156 11.268626 10.772785 3.985140 2.743005 2.467408 4.991684 4.515158 0.000000 2.842343 7.725168 9.485514 2.841568 2.194141 4.339630 1.105184 2.187589 5.328128 6.739936 10.068747 11.011287 11.017942 9.055629 10.475746 10.484943 2.925500 2.471751 3.093329 4.758819 4.668857 1.793087 0.000000 2.130300 6.766537 8.267465 3.006426 2.844277 3.783138 2.199816 1.110319 4.669145 5.754397 9.020481 10.251478 9.591015 7.953470 10.151255 8.742095 3.896163 3.908921 2.817298 4.621210 3.391991 2.460900 3.093258 0.000000 2.097211 7.193521 9.045472 3.278781 3.371830 4.479288 2.230312 1.103410 5.076094 6.417741 9.378701 10.573619 10.053784 8.507040 10.342270 9.232839 3.715056 4.244831 3.883896 5.349012 4.494253 2.779634 2.457146 1.803354 0.000000 2.602927 2.661875 4.672342 2.767058 4.228500 2.172312 4.858688 4.014032 1.104421 2.169038 4.909620 6.069863 5.754677 4.000627 5.954643 5.280050 3.043180 4.929371 4.470678 3.095924 2.542962 5.801039 5.267466 4.267494 4.532891 0.000000 3.404023 2.644494 4.612219 2.820731 4.269712 2.187043 5.210724 4.843999 1.107466 2.161679 4.873760 5.634204 6.093031 3.956336 5.090203 6.060760 2.568534 4.586554 4.687350 2.532077 3.105641 6.223615 5.407358 5.330794 5.433654 1.779820 0.000000 4.538958 2.121770 2.738984 4.247565 5.317877 2.831380 6.337996 5.685506 2.199005 1.106203 4.133413 5.226482 4.754432 2.734385 5.443976 4.467734 4.778305 5.924896 5.063362 3.202216 2.606266 7.063868 7.005905 5.546165 6.458369 2.539373 3.101383 0.000000 5.038769 2.123759 2.652742 4.274021 5.337177 2.832786 6.601584 6.293987 2.203728 1.106399 4.114612 4.734056 5.182616 2.692612 4.498759 5.391484 4.483203 5.626575 5.240528 2.643072 3.148413 7.403221 7.102139 6.395502 7.117045 3.109293 2.542922 1.790051 0.000000 7.067948 2.391963 3.319704 7.064974 8.543449 6.100093 9.328528 8.489984 4.593391 3.887100 1.106373 2.187444 2.187552 2.139509 2.800022 2.810093 6.984431 9.018519 8.725065 6.472040 6.450776 10.297877 9.611537 8.693485 8.853086 4.512580 4.505473 4.348744 4.365560 0.000000 9.425328 4.376257 4.076187 9.207322 10.623529 8.111468 11.573304 10.868362 6.698962 5.729686 2.168322 1.107932 2.723381 3.461756 2.181667 4.162280 9.055174 10.957658 10.757317 8.229078 8.483390 12.537634 11.841617 11.069177 11.300327 6.858132 6.495362 6.182392 5.798632 2.543499 0.000000 9.153504 3.948467 2.819044 8.750360 10.035187 7.468279 11.143053 10.552715 6.241126 5.004308 2.176221 1.107338 2.805091 2.731945 2.185119 4.260272 8.720268 10.329346 10.022790 7.428297 7.739605 12.033847 11.522870 10.657228 11.139982 6.607155 6.183277 5.347789 4.832583 3.089778 1.780862 0.000000 8.868075 3.977042 2.812085 8.815987 10.097632 7.526349 11.014972 10.142540 6.305135 5.028063 2.176162 2.795762 1.107301 2.741966 4.258772 2.184242 9.037634 10.641844 9.951289 7.782273 7.488953 11.825699 11.543919 10.035557 10.659250 6.330351 6.618204 4.900403 5.288751 3.090295 3.053630 2.578325 0.000000 9.141679 4.385262 4.069393 9.243350 10.656520 8.141531 11.433551 10.471051 6.734885 5.733178 2.166960 2.731576 1.107807 3.461893 4.159672 2.182044 9.319848 11.212880 10.673648 8.512142 8.250137 12.326407 11.836033 10.486163 10.831117 6.586723 6.865667 5.809131 6.147683 2.534061 2.420727 3.082593 1.781485 0.000000 8.011230 3.637471 4.341466 7.615008 9.030999 6.738648 9.989129 9.493107 5.363239 4.815902 2.853795 2.200147 4.265312 3.469772 1.106000 5.317092 7.221145 9.204162 9.359957 6.760654 7.396836 11.015972 10.084610 9.908528 9.913190 5.681936 4.794481 5.657200 4.782536 2.607604 2.555961 3.111653 4.805627 4.367960 0.000000 9.356535 4.678867 4.512151 8.784402 10.090065 7.743835 11.205681 10.819800 6.514492 5.689193 3.551106 2.195300 4.756471 4.079411 1.105253 6.100614 8.440973 10.172736 10.309922 7.564030 8.338207 12.185397 11.359120 11.170751 11.348779 7.007113 6.024634 6.436771 5.364707 3.811814 2.515598 2.537082 4.929540 4.810124 1.788445 0.000000 7.740204 3.160834 3.218006 7.103402 8.376011 5.996129 9.534550 9.180070 4.830253 3.973927 2.887347 2.201388 4.338159 2.781136 1.105625 5.424082 6.842802 8.488124 8.549784 5.801677 6.577161 10.485624 9.754826 9.496084 9.780693 5.428814 4.412685 4.776142 3.592742 3.177051 3.109670 2.541992 4.531656 4.779871 1.785741 1.783953 0.000000 7.263906 3.644757 4.284334 7.694941 9.095019 6.793015 9.624429 8.469819 5.444089 4.796140 2.849351 4.270666 2.200719 3.442931 5.313478 1.105950 7.906524 9.823957 9.124320 7.449083 6.774759 10.474502 10.064802 8.419593 8.713786 4.936505 5.793668 4.690683 5.609747 2.613064 4.386918 4.810439 3.111290 2.561411 5.211876 6.276030 5.607279 0.000000 8.543726 4.715486 4.472147 8.916770 10.210181 7.849648 10.814351 9.663027 6.640178 5.706449 3.550745 4.756797 2.195087 4.075031 6.099089 1.105227 9.257968 10.960290 10.072387 8.424040 7.649303 11.576545 11.374308 9.448688 9.988916 6.244849 7.128796 5.348800 6.381441 3.815761 4.805467 4.936577 2.540191 2.511624 6.271909 6.939029 6.398772 1.788512 0.000000 6.987718 3.216400 3.154907 7.249330 8.503315 6.114534 9.192043 8.126995 4.979373 3.999403 2.893238 4.336736 2.200723 2.774184 5.430188 1.105527 7.647192 9.237708 8.333726 6.672940 5.891289 9.946281 9.790544 7.913241 8.564732 4.666255 5.574908 3.570941 4.718366 3.202141 4.779165 4.518919 2.534926 3.109080 5.628509 6.400343 5.443732 1.786452 1.783363 0.000000 C13H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:15,16,12,13,7,9,5,6,8,10,11,4,14,3,1,2/E:(1,2)(3,4)/CRV:13.3,14.1/rA:40OOO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s11;s11;s2s3s11;s12;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1091793 0.1528903 0.1445808 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= 10440 NPrTT= 51768 LenC2= 8829 LenP2D= 27745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.18D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.101905814500 -734.235714092443 -0.133808277943 -734.324514536268 -0.088800443825 -733.592389666512 0.732124869756 -734.425435839505 -0.833046172993 -734.481116518566 -0.055680679061 -734.494863043592 -0.013746525025 -734.495341540253 -0.000478496661 -734.495398002269 -0.000056462017 -734.495528634967 -0.000130632698 -734.495528239571 0.000000395396 -734.495528880461 -0.000000640889 -734.495528946381 -0.000000065920 -734.495528979298 -0.000000032917 -734.495528981283 -0.000000001985 -734.495528981395 -0.000000000112 -734.495528981384 0.000000000012 -734.495528981 17 7.307609898580e+02 -3.933153608108e+03 1.357727973727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813907. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 1.43D+02 3.96D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 3.70D+01 1.52D+00. 120 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 9.35D-02 2.39D-02. 120 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 2.69D-05 3.97D-04. 51 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 1.38D-09 3.52D-06. 3 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 4.13D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 534 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.966 -2.185 138.731 -0.539 -1.420 126.053 240.905 -3.223 210.294 6.088 -7.323 234.651 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2224.400S Mon Jan 8 04:57:57 2018 -18.79581 -18.74940 -18.74904 -10.01375 -9.94584 -9.94570 -9.93809 -9.90794 -9.90420 -9.90360 -9.89826 -9.89347 -9.89279 -9.89151 -9.87932 -9.87811 -0.99524 -0.92152 -0.91747 -0.73953 -0.72625 -0.71098 -0.67633 -0.67508 -0.62858 -0.60615 -0.55736 -0.53796 -0.53438 -0.52481 -0.50975 -0.48073 -0.45103 -0.44750 -0.43320 -0.43022 -0.40604 -0.39299 -0.38530 -0.38009 -0.37703 -0.37255 -0.36479 -0.35416 -0.34998 -0.34535 -0.33942 -0.32588 -0.31909 -0.31290 -0.30679 -0.30317 -0.29693 -0.29167 -0.28871 -0.28720 -0.28454 -0.27912 -0.27439 -0.25878 -0.24725 -0.21554 -0.19256 -0.03647 0.05500 0.06436 0.07855 0.08620 0.09199 0.09604 0.10049 0.10432 0.10840 0.11361 0.12970 0.13598 0.13668 0.13876 0.14113 0.14827 0.15083 0.15740 0.15780 0.16393 0.16769 0.16884 0.17724 0.18100 0.18562 0.19268 0.19472 0.19855 0.20290 0.20889 0.21241 0.21812 0.22217 0.22527 0.22737 0.23209 0.24145 0.24760 0.25480 0.25937 0.26350 0.27182 0.27240 0.28303 0.28418 0.29011 0.30643 0.31208 0.31589 0.32454 0.33393 0.33920 0.34895 0.35489 0.36661 0.37547 0.38468 0.38740 0.39524 0.40259 0.41858 0.42635 0.42766 0.44662 0.45159 0.45814 0.47004 0.47500 0.48707 0.49357 0.50149 0.51410 0.52018 0.52844 0.53489 0.58008 0.59920 0.60818 0.64849 0.69135 0.72078 0.75040 0.78164 0.84344 0.85268 0.86082 0.87023 0.87614 0.88695 0.91108 0.91791 0.92138 0.95253 0.96106 0.96833 0.99117 1.00337 1.00744 1.01982 1.02837 1.04566 1.04878 1.06210 1.06650 1.07448 1.09662 1.10212 1.11136 1.11720 1.12292 1.13672 1.14419 1.14850 1.16130 1.17660 1.19471 1.22029 1.23237 1.25868 1.28441 1.29670 1.34592 1.38783 1.42609 1.49677 1.72218 1.75006 1.77272 22.41345 22.45549 22.51421 22.55551 22.55743 22.59350 22.59547 22.63276 22.65063 22.65960 22.66132 22.67343 22.68425 41.53035 41.55490 41.56634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O 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 -0.279211 -0.262256 -0.249485 -0.003336 -0.480778 -0.412893 -0.454835 -0.295589 -0.382793 -0.287769 -0.131756 -0.390531 -0.389567 0.220103 -0.699604 -0.698753 0.205709 0.232359 0.216480 0.197820 0.207325 0.226037 0.225313 0.191010 0.221138 0.249424 0.201980 0.224091 0.220065 0.224882 0.201876 0.221496 0.220782 0.201272 0.212356 0.215156 0.226958 0.212712 0.214871 0.227942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.279211 -0.262256 -0.249485 0.202373 -0.031939 -0.007748 -0.003485 0.116559 0.068611 0.156386 0.093127 0.032842 0.032487 0.220103 -0.045135 -0.043227 0.00000 -1.06576789e+00 -2.97443809e-01 -2.07823189e-01 1.83965990e+02 -2.18450522e+00 1.38731102e+02 -5.38934274e-01 -1.41959380e+00 1.26053426e+02 -3.5628 -0.0008 -0.0004 0.0004 6.8457 10.1259 16.7286 25.1081 35.1840 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6842 24.8845 34.8086 47.1023 54.5890 72.6797 79.2332 90.0219 119.1983 132.8335 140.0859 155.5634 194.4511 214.7430 221.5026 235.8966 250.6875 279.1829 316.2732 371.4822 415.2398 424.5557 434.7639 496.7875 569.0147 632.6835 638.0416 704.6682 735.6391 775.4917 777.2437 788.3372 851.3702 851.9921 856.2508 873.5072 895.3266 905.2416 923.3093 925.5875 941.2535 1001.2446 1019.1504 1022.1820 1044.6189 1047.8617 1052.4884 1061.1799 1087.8504 1099.9608 1103.7521 1110.7995 1119.7141 1135.3455 1147.8646 1155.1230 1165.9081 1177.7730 1218.6396 1245.3484 1246.9399 1257.2070 1261.4837 1276.7027 1279.0421 1284.6812 1309.3171 1311.9367 1323.8945 1328.5128 1331.3014 1341.2330 1354.2514 1366.4999 1379.7809 1392.9237 1396.5975 1448.1528 1458.2583 1461.9262 1467.3012 1468.6874 1471.6595 1476.9353 1478.1497 1481.8308 1483.0990 1486.9827 1490.6339 1629.5886 2957.1003 2960.8025 2962.8183 2977.3208 2978.3669 2981.0532 2985.8113 2993.2235 2997.7856 2999.8089 3011.5285 3015.7673 3023.7011 3034.5021 3045.9897 3050.5860 3061.8597 3073.1353 3074.6910 3075.8416 3076.2229 3078.3112 3081.6676 3088.0095 3.3435 3.4979 4.4216 3.9645 3.9402 2.1562 2.5229 2.9609 1.8039 3.2994 2.6365 2.3137 1.4535 2.2719 3.5525 1.8310 1.4915 2.3639 3.5783 3.5417 2.7318 3.5731 2.8680 3.0966 2.0188 2.7931 3.1925 3.7550 1.6584 1.3975 1.5319 2.3287 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