Gaussian 09 GINC-KIMIK2065 CBGUSER 000229713 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:10,7,8,18,9,13,14,15,16,5,6,12,17,11,4,2,3,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:40OO1OCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s4;s5;s9;s1s2;s11;s12;s12;s13;s14;s3s15s16;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1844.inp" -scrdir="/scratch/" chk=000229713.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229713 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 18 18 18 6 11 11 17 18 5 6 7 8 9 19 20 21 22 23 24 25 26 27 28 10 29 30 31 32 33 12 13 14 15 34 16 35 17 36 17 37 38 39 40 1.4613 1.3795 1.2133 1.3698 1.4501 1.547 1.549 1.5388 1.5402 1.534 1.1085 1.1069 1.1027 1.1051 1.0961 1.0942 1.0959 1.0939 1.0974 1.0943 1.5275 1.1129 1.1068 1.0961 1.095 1.0959 1.4737 1.4124 1.4027 1.3855 1.0953 1.3951 1.0949 1.4143 1.0882 1.4032 1.0844 1.0937 1.0937 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 17 5 5 5 6 6 7 4 4 4 9 9 19 1 1 1 4 4 21 4 4 4 23 23 24 4 4 4 26 26 27 5 5 5 10 10 29 9 9 9 31 31 32 1 1 2 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 3 3 15 3 3 3 38 38 39 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 18 6 7 8 7 8 8 9 19 20 19 20 20 4 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 30 29 30 30 31 32 33 32 33 33 2 12 12 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 15 16 16 38 39 40 39 40 40 117.8905 118.2544 111.2202 111.0598 108.758 107.4284 108.808 109.527 114.6342 108.7224 108.8821 109.1294 109.4154 105.6757 108.5541 102.6336 110.0012 112.507 112.5311 110.1379 111.7765 112.0142 110.8115 107.8115 106.9501 107.2219 111.6985 110.6278 111.7256 107.8937 107.4579 107.2304 111.4629 109.8367 110.3126 109.3478 109.6684 106.0641 111.4714 111.8305 110.9491 107.5747 107.2094 107.584 121.4847 110.5179 127.9913 118.076 121.7772 120.1468 120.2909 119.0955 120.6136 120.5469 119.3623 120.0908 118.6476 121.8787 119.4737 118.4204 119.9802 121.5994 112.559 125.4936 121.9474 110.2952 110.2963 101.6589 112.1044 111.0126 111.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 18 18 17 17 17 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 19 19 19 20 20 20 5 5 5 29 29 29 30 30 30 1 1 2 2 11 11 14 14 11 11 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 37 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 11 11 17 17 18 18 18 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 21 22 2 12 15 16 38 39 40 9 19 20 9 19 20 9 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 29 30 10 29 30 10 29 30 31 32 33 31 32 33 31 32 33 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 3 16 3 16 3 15 3 15 112.3534 -128.3694 -11.1722 2.9116 -177.9231 179.887 -0.1322 62.2494 -62.1205 -179.9322 -59.3386 63.0778 177.7504 60.2525 -177.331 -62.6584 -179.1478 -56.7313 57.9413 -61.876 -174.7561 60.1192 176.3939 63.5138 -61.6108 57.9033 -54.9768 179.8986 -60.3636 178.5172 58.826 61.4666 -59.6525 -179.3438 179.4922 58.3731 -61.3182 -55.2069 65.0001 -175.6132 -176.5046 -56.2976 63.089 66.3335 -173.4595 -54.0728 -174.6152 64.034 -52.5307 63.189 -58.1617 -174.7264 -51.9919 -173.3427 70.0926 -59.4396 61.031 -178.8472 62.1951 -177.3342 -57.2124 178.1047 -61.4246 58.6972 -179.6086 0.3752 -0.5118 179.472 -179.9635 0.033 0.0524 -179.9511 179.9849 -0.0533 -0.0315 179.9303 -0.0486 179.9927 179.9549 -0.0037 0.0082 179.9614 -179.9533 -0.0001 -179.9929 0.0256 -0.0332 179.9853 -179.9843 -0.0052 0.0633 -179.9576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 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= 11628 NPrTT= 58414 LenC2= 10184 LenP2D= 32462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.34D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00234 0.00255 0.00337 0.00384 0.00414 0.00631 0.01030 0.01115 0.01729 0.01967 0.01997 0.02050 0.02079 0.02090 0.02103 0.02106 0.02115 0.02136 0.02162 0.03326 0.03672 0.04569 0.04721 0.04820 0.04881 0.05329 0.05376 0.05439 0.05490 0.05505 0.05540 0.05550 0.05577 0.06147 0.07141 0.08242 0.09101 0.09930 0.10609 0.11662 0.12103 0.12669 0.13757 0.14828 0.15310 0.15720 0.15960 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16016 0.16027 0.16083 0.16173 0.16317 0.16422 0.21668 0.21949 0.22342 0.23027 0.24131 0.24328 0.24604 0.25257 0.25277 0.25723 0.26679 0.27844 0.28406 0.28778 0.29119 0.29670 0.30708 0.31618 0.32758 0.32858 0.33002 0.33226 0.33282 0.33611 0.33856 0.34015 0.34120 0.34136 0.34159 0.34207 0.34239 0.34265 0.34321 0.34332 0.34366 0.34387 0.34446 0.34771 0.35027 0.35541 0.36853 0.38448 0.40230 0.40729 0.41561 0.44642 0.44910 0.45568 0.48165 0.50559 0.50726 0.85869 RFO step: Lambda=-4.61545460D-08. 1 2 0.00095626 0.00000044 0.00000025 0.00000001 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 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 2.81515 2.65043 2.37860 2.64081 2.77222 2.94883 2.92726 2.93545 2.93318 2.92375 2.09682 2.09872 2.08853 2.08617 2.08858 2.09144 2.08962 2.09009 2.08698 2.09179 2.91990 2.09102 2.09319 2.09078 2.09205 2.08908 2.80814 2.68953 2.67799 2.64814 2.06870 2.66312 2.06637 2.68485 2.06709 2.68310 2.06688 2.09173 2.09185 2.07776 2.05713 2.05823 1.94472 1.94328 1.89661 1.86130 1.91295 1.90449 2.04542 1.88989 1.87678 1.89746 1.89486 1.84996 1.93850 1.83231 1.89490 1.92345 1.95322 1.91748 1.95771 1.93562 1.92308 1.88250 1.88157 1.88070 1.92718 1.93499 1.94107 1.89026 1.88430 1.88424 1.94740 1.92009 1.91967 1.90018 1.90368 1.87108 1.93442 1.94091 1.94371 1.87971 1.87960 1.88281 2.15072 1.95104 2.18140 2.06556 2.13700 2.08062 2.10456 2.06936 2.10927 2.10783 2.07671 2.09864 2.09021 2.12339 2.06959 2.08340 2.08593 2.11385 2.01012 2.17332 2.09975 1.94124 1.94147 1.83309 1.91557 1.91552 1.91539 2.03195 -2.17263 -0.12274 -0.00264 3.13332 3.14133 0.00008 1.06991 -1.07124 3.14094 -1.10353 1.04926 3.04110 0.97210 3.12489 -1.16645 3.07017 -1.06022 0.93162 -1.11007 -3.13314 1.01084 3.04919 1.02612 -1.11308 0.98982 -1.03326 3.11073 -1.14091 3.03617 0.95533 0.98392 -1.12218 3.08016 3.04886 0.94275 -1.13809 -1.06843 1.02661 3.12325 3.08582 -1.10233 0.99431 1.05354 -3.13461 -1.03797 -3.13951 1.03276 -1.02446 0.99475 -1.11616 3.10980 -1.01029 -3.12120 1.10476 -1.05551 1.03492 3.13552 1.06697 -3.12578 -1.02519 3.10335 -1.08940 1.01119 -3.13775 0.00236 -0.00190 3.13821 3.13942 -0.00095 -0.00074 -3.14111 -3.13908 -0.00138 0.00102 3.13871 0.00007 -3.14103 3.14042 -0.00069 -0.00063 3.14091 -3.13827 0.00327 -3.14094 0.00033 0.00018 3.14145 3.14118 -0.00005 -0.00036 3.14159 -0.00005 -0.00003 0.00007 0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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 -0.00001 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 0.00001 0.00000 0.00008 0.00003 -0.00003 -0.00003 -0.00003 0.00006 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 -0.00003 -0.00002 -0.00003 0.00000 -0.00006 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00007 -0.00003 0.00000 -0.00004 -0.00001 0.00001 -0.00006 0.00007 0.00001 -0.00006 0.00008 -0.00003 0.00003 0.00006 -0.00001 -0.00009 0.00000 0.00002 -0.00005 0.00007 -0.00001 -0.00002 0.00004 -0.00003 0.00003 -0.00006 -0.00002 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-0.00001 0.00001 0.00000 0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00002 -0.00068 -0.00072 -0.00078 0.00029 0.00021 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00025 -0.00032 -0.00039 -0.00016 -0.00024 -0.00031 -0.00010 -0.00018 -0.00025 0.00007 0.00021 0.00014 0.00002 0.00016 0.00010 0.00004 0.00018 0.00011 0.00062 0.00061 0.00064 0.00072 0.00071 0.00074 0.00056 0.00055 0.00058 0.00056 0.00050 0.00055 0.00056 0.00050 0.00055 0.00058 0.00052 0.00057 -0.00025 -0.00021 -0.00019 -0.00022 -0.00018 -0.00016 -0.00012 -0.00008 -0.00006 0.00016 0.00015 0.00016 0.00012 0.00012 0.00012 0.00005 0.00005 0.00005 0.00001 0.00001 -0.00008 -0.00007 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00004 -0.00002 0.00008 0.00002 -0.00012 -0.00005 0.00011 0.00007 0.00000 -0.00004 -0.00001 0.00011 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00006 -0.00001 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00010 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00006 0.00004 0.00014 -0.00005 0.00003 0.00000 -0.00018 0.00005 -0.00001 0.00007 0.00004 -0.00015 0.00014 -0.00011 -0.00001 -0.00006 0.00002 -0.00005 0.00008 0.00000 -0.00012 0.00012 -0.00003 0.00000 0.00010 -0.00007 0.00006 -0.00016 0.00001 0.00000 -0.00003 0.00013 0.00007 -0.00003 0.00004 -0.00001 -0.00007 0.00000 0.00002 -0.00007 0.00001 0.00001 0.00001 0.00003 -0.00014 0.00012 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00003 0.00002 -0.00005 0.00003 -0.00005 0.00003 -0.00002 -0.00001 0.00004 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00099 -0.00109 -0.00110 0.00040 0.00039 0.00004 -0.00001 -0.00006 -0.00001 -0.00003 0.00014 0.00000 -0.00007 0.00020 0.00006 -0.00001 0.00026 0.00011 0.00005 -0.00008 0.00003 0.00000 -0.00010 0.00000 -0.00002 -0.00007 0.00004 0.00001 0.00076 0.00076 0.00079 0.00090 0.00090 0.00093 0.00072 0.00071 0.00075 0.00071 0.00064 0.00070 0.00063 0.00055 0.00062 0.00070 0.00063 0.00069 -0.00096 -0.00098 -0.00098 -0.00093 -0.00095 -0.00095 -0.00080 -0.00082 -0.00082 0.00018 0.00016 0.00015 0.00018 0.00015 0.00015 0.00014 0.00011 0.00011 -0.00003 0.00000 -0.00005 -0.00002 0.00004 0.00004 0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00005 0.00000 0.00009 0.00004 2.81503 2.65039 2.37871 2.64088 2.77222 2.94879 2.92725 2.93556 2.93321 2.92375 2.09682 2.09869 2.08850 2.08616 2.08852 2.09143 2.08961 2.09005 2.08697 2.09175 2.91989 2.09104 2.09318 2.09076 2.09203 2.08904 2.80804 2.68951 2.67797 2.64813 2.06868 2.66309 2.06636 2.68480 2.06707 2.68307 2.06686 2.09171 2.09182 2.07775 2.05707 2.05827 1.94486 1.94323 1.89664 1.86129 1.91277 1.90454 2.04541 1.88996 1.87682 1.89732 1.89500 1.84986 1.93849 1.83226 1.89492 1.92340 1.95330 1.91748 1.95760 1.93574 1.92304 1.88250 1.88167 1.88064 1.92724 1.93484 1.94108 1.89026 1.88427 1.88437 1.94747 1.92005 1.91971 1.90018 1.90361 1.87108 1.93444 1.94084 1.94372 1.87971 1.87961 1.88284 2.15058 1.95117 2.18142 2.06558 2.13699 2.08061 2.10453 2.06934 2.10931 2.10786 2.07673 2.09859 2.09023 2.12334 2.06962 2.08338 2.08592 2.11389 2.01008 2.17336 2.09975 1.94125 1.94147 1.83310 1.91553 1.91553 1.91540 2.03096 -2.17371 -0.12384 -0.00224 3.13371 3.14136 0.00007 1.06985 -1.07126 3.14091 -1.10339 1.04926 3.04103 0.97230 3.12495 -1.16646 3.07043 -1.06011 0.93166 -1.11015 -3.13312 1.01084 3.04909 1.02612 -1.11310 0.98975 -1.03322 3.11075 -1.14015 3.03693 0.95612 0.98483 -1.12128 3.08110 3.04957 0.94347 -1.13734 -1.06772 1.02725 3.12395 3.08644 -1.10178 0.99492 1.05424 -3.13398 -1.03728 -3.14047 1.03178 -1.02544 0.99382 -1.11711 3.10886 -1.01109 -3.12202 1.10395 -1.05533 1.03507 3.13567 1.06715 -3.12563 -1.02503 3.10349 -1.08929 1.01130 -3.13778 0.00236 -0.00195 3.13819 3.13946 -0.00092 -0.00072 -3.14110 -3.13911 -0.00143 0.00101 3.13870 0.00005 -3.14105 3.14040 -0.00070 -0.00063 3.14087 -3.13827 0.00324 -3.14097 0.00034 0.00015 3.14146 3.14123 -0.00005 -0.00027 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.004288 0.000956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.955901e-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 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 18 18 18 6 11 11 17 18 5 6 7 8 9 19 20 21 22 23 24 25 26 27 28 10 29 30 31 32 33 12 13 14 15 34 16 35 17 36 17 37 38 39 40 1.4897 1.4025 1.2587 1.3975 1.467 1.5605 1.549 1.5534 1.5522 1.5472 1.1096 1.1106 1.1052 1.104 1.1052 1.1067 1.1058 1.106 1.1044 1.1069 1.5451 1.1065 1.1077 1.1064 1.1071 1.1055 1.486 1.4232 1.4171 1.4013 1.0947 1.4093 1.0935 1.4208 1.0939 1.4198 1.0937 1.1069 1.107 1.0995 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 17 5 5 5 6 6 7 4 4 4 9 9 19 1 1 1 4 4 21 4 4 4 23 23 24 4 4 4 26 26 27 5 5 5 10 10 29 9 9 9 31 31 32 1 1 2 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 3 3 15 3 3 3 38 38 39 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 18 6 7 8 7 8 8 9 19 20 19 20 20 4 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 30 29 30 30 31 32 33 32 33 33 2 12 12 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 15 16 16 38 39 40 39 40 40 117.8649 117.9278 111.4244 111.3418 108.6677 106.6444 109.6042 109.1191 117.1937 108.2827 107.5318 108.7166 108.5676 105.9951 111.0681 104.9838 108.5696 110.2056 111.9113 109.8633 112.1687 110.9029 110.1841 107.8592 107.8061 107.7564 110.4194 110.867 111.2149 108.3041 107.9622 107.9589 111.578 110.0128 109.9888 108.8725 109.0728 107.205 110.834 111.2059 111.3662 107.6993 107.6934 107.8771 123.2274 111.7866 124.9852 118.3479 122.4412 119.2108 120.5824 118.5655 120.852 120.7698 118.9866 120.2432 119.76 121.6612 118.5788 119.3701 119.515 121.1149 115.1712 124.522 120.3068 111.2248 111.2382 105.0282 109.7539 109.7512 109.7435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 18 18 17 17 17 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 19 19 19 20 20 20 5 5 5 29 29 29 30 30 30 1 1 2 2 11 11 14 14 11 11 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 11 11 17 17 18 18 18 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 21 22 2 12 15 16 38 39 40 9 19 20 9 19 20 9 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 29 30 10 29 30 10 29 30 31 32 33 31 32 33 31 32 33 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 3 16 3 16 3 15 3 116.4224 -124.4823 -7.0326 -0.1514 179.5261 179.9847 0.0044 61.3013 -61.3778 179.9628 -63.2276 60.1182 174.2422 55.6972 179.0431 -66.8329 175.9079 -60.7462 53.3778 -63.6024 -179.516 57.9171 174.7058 58.7923 -63.7747 56.7123 -59.2012 178.2319 -65.3694 173.9598 54.7364 56.3747 -64.2962 176.4804 174.6867 54.0158 -65.2076 -61.2164 58.8204 178.9488 176.8042 -63.1589 56.9695 60.3633 -179.5998 -59.4714 -179.8805 59.1729 -58.6971 56.9952 -63.9515 178.1786 -57.8851 -178.8318 63.2983 -60.4765 59.2965 179.6518 61.1328 -179.0942 -58.7389 177.8089 -62.4182 57.9372 -179.7797 0.1353 -0.1089 179.806 179.8756 -0.0547 -0.0421 -179.9724 -179.8558 -0.0792 0.0584 179.835 0.0039 -179.968 179.9326 -0.0393 -0.0361 179.9611 -179.8099 0.1873 -179.9624 0.0189 0.0104 179.9916 179.9765 -0.0029 -0.0206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 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206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13230 0.85935 0.94082 0.89993 1.04646 1.24308 1.16110 0.23874 0.45531 0.31414 1.13242 0.85924 0.96795 0.84330 1.23482 1.05510 1.12958 0.37780 0.37327 0.26649 1.13229 0.85938 0.94481 0.88919 1.06640 1.26582 1.11885 0.24896 0.43746 0.28552 1.17437 0.81402 0.72958 0.46235 0.85466 0.85185 0.86807 -0.05454 -0.01933 -0.04760 1.17430 0.81414 0.72291 0.64245 0.91808 0.87266 0.87031 0.21228 0.13154 0.05330 1.17441 0.81402 0.74375 0.66400 0.68906 0.90945 0.99043 0.03936 0.14471 0.22082 1.17422 0.81425 0.72385 0.71090 0.87661 0.91915 0.92800 0.15321 0.22800 0.23775 1.17423 0.81422 0.72519 0.70173 0.92947 0.91805 0.87354 0.23864 0.22363 0.15212 1.17424 0.81423 0.72020 0.62601 0.92364 0.88850 0.86199 0.18905 0.13225 0.07109 1.17423 0.81432 0.72565 0.68092 0.92165 0.88692 0.91006 0.23490 0.16597 0.20392 1.17451 0.81381 0.80568 0.18673 0.90511 0.76932 0.82186 0.07551 0.14858 0.10669 1.17426 0.81390 0.74992 0.45724 0.88442 0.83275 0.92764 -0.02452 0.20468 -0.24071 1.17438 0.81399 0.75487 0.54645 0.90978 0.75712 0.95037 0.06589 0.20613 0.15879 1.17438 0.81392 0.75309 0.57510 0.91695 0.75481 0.94328 0.08365 0.19463 0.12416 1.17432 0.81407 0.74968 0.54199 0.92570 0.80251 0.91515 0.09890 0.21996 0.11860 1.17426 0.81410 0.74520 0.51113 0.91059 0.82554 0.92707 0.04565 0.26064 0.14466 1.17446 0.81398 0.78307 0.28719 0.77696 0.79272 0.97168 -0.00208 0.16643 -0.10142 1.17432 0.81428 0.75185 0.68296 0.92484 0.95979 0.76761 0.19575 0.17891 0.08973 0.51414 0.27668 0.51452 0.29333 0.51670 0.26908 0.50902 0.23994 0.51558 0.26262 0.51566 0.27112 0.51386 0.26553 0.51567 0.26886 0.51295 0.25133 0.51637 0.27564 0.50945 0.22723 0.51753 0.28565 0.51488 0.26916 0.51602 0.27799 0.51539 0.26511 0.51134 0.21947 0.51130 0.21967 0.51324 0.22474 0.51883 0.23185 0.51653 0.25681 0.51648 0.25666 0.51348 0.23893 1.7156 1.0379 -3.3375 3.8935 -92.3271 -110.2034 -107.2281 5.9185 -5.6238 -0.7548 10.9258 -6.9506 -3.9752 5.9185 -5.6238 -0.7548 143.6675 -80.3044 -7.3283 26.5572 -1.5247 -54.9862 55.8364 -19.2662 -12.3201 -15.9941 -6457.8891 -782.2335 -1270.7348 -55.5407 -180.8188 -201.8640 -76.4670 84.2027 -59.7448 -1244.4229 -1282.1604 -351.5446 -102.4881 18.2046 -49.1052 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 0 228.1586999999999 AuxInfo=1/0/N:10,7,8,18,9,13,14,15,16,5,6,12,17,11,4,2,3,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:40OO1OCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s4;s5;s9;s1s2;s11;s12;s12;s13;s14;s3s15s16;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342265 0.000000 6.418093 6.469228 0.000000 2.505564 3.868094 8.647268 0.000000 3.048548 3.750779 8.448585 1.560456 0.000000 1.489714 2.801023 7.895731 1.549040 2.569130 0.000000 3.829621 4.881345 10.142971 1.553375 2.571443 2.488160 0.000000 2.937190 4.898816 8.520668 1.552170 2.528789 2.534203 2.530145 0.000000 3.811998 3.548558 8.997167 2.652446 1.547181 3.195818 3.125373 3.966712 0.000000 4.901271 4.333444 9.130098 3.997554 2.557270 4.593748 4.548731 5.075779 1.545144 0.000000 1.402549 1.258700 5.708697 3.538824 3.601538 2.477804 4.807229 4.207755 3.916897 4.742937 0.000000 2.392162 2.436679 4.224917 4.706776 4.659889 3.781168 6.105182 5.022589 5.114098 5.671754 1.486002 0.000000 3.704409 2.891966 3.674869 5.913831 5.654386 4.969368 7.262193 6.365794 5.822298 6.127309 2.498450 1.423239 0.000000 2.768801 3.710649 3.753575 5.005706 5.121514 4.256279 6.475846 4.875450 5.918179 6.498488 2.544751 1.417129 2.449993 0.000000 4.845363 4.292629 2.379154 7.096821 6.814706 6.214106 8.510422 7.353771 7.082815 7.257008 3.794342 2.453322 1.401333 2.827964 0.000000 4.178017 4.892169 2.493543 6.363502 6.384581 5.664950 7.854245 6.109115 7.169786 7.581491 3.832977 2.457167 2.832842 1.409261 2.463820 0.000000 5.035263 5.121481 1.397459 7.290960 7.132138 6.507031 8.772306 7.245524 7.678769 7.916640 4.316040 2.830676 2.441063 2.442262 1.420760 1.419834 0.000000 7.068590 7.522361 1.466995 9.208462 9.109629 8.556440 10.718554 8.839085 9.851048 10.030090 6.605397 5.138752 4.893960 4.300200 3.727794 2.891951 2.454648 0.000000 2.681712 3.421876 7.426307 2.180035 1.109588 2.792497 3.517346 2.746626 2.174100 2.762643 3.055539 3.849488 4.818535 4.245413 5.881951 5.427071 6.142739 8.079765 0.000000 3.999517 4.843947 9.137864 2.170838 1.110593 3.506465 2.839452 2.673342 2.172895 2.767830 4.639893 5.577881 6.577387 5.883882 7.654595 7.071406 7.873907 9.702238 1.773059 0.000000 2.071734 3.575094 8.309381 2.191715 3.528863 1.105203 2.708334 2.769625 4.204623 5.653368 3.175830 4.344856 5.580620 4.637818 6.762077 6.011059 6.946150 8.873951 3.798467 4.340008 0.000000 2.117881 2.298110 8.196784 2.212361 2.825704 1.103956 2.775851 3.512841 2.870517 4.283554 2.508188 3.976373 4.932998 4.765342 6.279304 6.155768 6.800375 9.012413 3.147807 3.853909 1.808125 0.000000 4.146255 4.663902 10.451109 2.220392 2.891913 2.719524 1.105227 3.511702 2.865811 4.325070 4.874132 6.287932 7.306638 6.875642 8.631043 8.275357 9.061038 11.153742 3.881282 3.317785 3.020710 2.546857 0.000000 4.118486 5.414037 10.479714 2.205586 3.535706 2.768021 1.106742 2.733671 4.179903 5.634995 5.238347 6.495472 7.724998 6.743866 8.943638 8.114266 9.117188 10.975966 4.360931 3.805494 2.523269 3.188838 1.787922 0.000000 4.677019 5.737797 10.808028 2.195692 2.777036 3.465903 1.105781 2.814452 3.363321 4.563534 5.648586 6.880620 8.030928 7.183503 9.243158 8.520769 9.462858 11.334759 3.797031 2.598773 3.746577 3.775620 1.786541 1.787201 0.000000 3.970154 5.785997 9.286146 2.197827 2.779529 3.502130 2.776858 1.106029 4.223221 5.161928 5.160541 5.941331 7.243103 5.757530 8.195200 6.916443 8.054390 9.545540 3.124254 2.456830 3.773123 4.373752 3.820856 3.059434 2.606936 0.000000 2.616156 4.694217 7.539398 2.202292 2.765670 2.812846 3.503123 1.104385 4.256437 5.176733 3.800276 4.327221 5.676054 3.991072 6.535042 5.138082 6.309152 7.801765 2.520008 2.993385 3.163448 3.820693 4.380673 3.763236 3.823342 1.791704 0.000000 3.254833 5.375045 8.870074 2.208617 3.509163 2.768705 2.781965 1.106926 4.832880 6.063886 4.639483 5.435856 6.832134 5.178269 7.795610 6.394487 7.609079 9.107111 3.761332 3.711598 2.543557 3.804131 3.784037 2.523382 3.190165 1.789889 1.788523 0.000000 3.402841 2.612272 8.514491 2.914230 2.188595 2.877035 3.474605 4.333922 1.106522 2.172081 3.235158 4.520831 5.121076 5.511821 6.451937 6.775527 7.177061 9.467235 2.536322 3.094221 3.889714 2.254846 3.046896 4.395722 4.000645 4.828225 4.538002 5.076483 0.000000 4.522255 4.320483 10.047759 2.910802 2.189144 3.582386 2.789020 4.288638 1.107668 2.175531 4.768653 6.067984 6.809732 6.859827 8.107604 8.157627 8.710783 10.889547 3.095431 2.530414 4.428276 3.177660 2.291975 3.848803 2.885974 4.423358 4.818042 5.041776 1.782245 0.000000 4.691603 4.046476 8.198108 4.298128 2.821580 4.730826 5.158681 5.213800 2.197183 1.106394 4.345509 5.031329 5.363599 5.843256 6.388565 6.804717 7.043442 9.113639 2.569051 3.136092 5.831651 4.503810 5.049587 6.199130 5.268465 5.387008 5.077698 6.234382 2.528707 3.101834 0.000000 5.559867 5.320092 9.778144 4.296572 2.818162 5.195433 4.728124 5.171969 2.202401 1.107068 5.586241 6.458806 6.996418 7.127250 8.057775 8.178838 8.599036 10.578765 3.115524 2.569913 6.209886 5.038787 4.641608 5.828653 4.481703 5.019573 5.323202 6.204075 3.103018 2.546640 1.787308 0.000000 5.653396 4.683264 9.720401 4.840789 3.525210 5.278181 5.204741 6.050069 2.203233 1.105493 5.329279 6.290647 6.570357 7.262782 7.719729 8.326832 8.528053 10.720988 3.784519 3.784659 6.313609 4.765169 4.768775 6.280112 5.247313 6.166668 6.201621 6.987079 2.520762 2.519327 1.785969 1.788603 0.000000 4.049913 2.553714 4.554159 6.071248 5.712473 5.088482 7.296001 6.765676 5.585600 5.826052 2.674797 2.171170 1.094707 3.434140 2.176122 3.927352 3.441021 5.864900 4.991552 6.684899 5.765823 4.812302 7.176793 7.824039 8.079963 7.631200 6.207098 7.273460 4.765606 6.526293 5.113124 6.789181 6.096358 0.000000 2.400779 4.017210 4.659637 4.409926 4.753361 3.789600 5.855091 4.033468 5.771419 6.507127 2.760264 2.169291 3.436939 1.093475 3.921350 2.175778 3.437640 4.967317 3.977868 5.434738 4.039224 4.515036 6.391673 6.022574 6.531155 4.921216 3.134007 4.231053 5.492128 6.629142 5.978276 7.034722 7.363342 4.328963 0.000000 5.833921 4.975273 2.556557 8.042494 7.667835 7.145969 9.424878 8.381291 7.787391 7.830849 4.681134 3.455078 2.183902 3.921472 1.093854 3.443626 2.168396 4.021193 6.744513 8.508904 7.720453 7.104574 9.470533 9.896117 10.155837 9.206950 7.579689 8.851014 7.113469 8.811141 6.925278 8.661041 8.180690 2.536898 5.014926 0.000000 4.806841 5.846204 2.785314 6.839886 6.952147 6.254940 8.322812 6.343559 7.895789 8.328956 4.710538 3.442656 3.926542 2.168183 3.461106 1.093746 2.194809 2.588584 6.004978 7.534626 6.497966 6.878097 8.856334 8.504916 8.935579 7.084695 5.322887 6.542070 7.595966 8.859500 7.569322 8.832000 9.145302 5.020974 2.498861 4.352191 0.000000 6.945486 7.592287 2.133782 8.888678 8.721655 8.413823 10.421066 8.404372 9.559905 9.676596 6.608785 5.193831 5.127645 4.226968 4.099280 2.879536 2.779795 1.106897 7.668824 9.206975 8.779278 8.949752 10.929441 10.712994 10.946806 9.012371 7.327880 8.729538 9.295894 10.604076 8.752976 10.124473 10.434234 6.135955 4.763811 4.520548 2.384610 0.000000 6.943927 7.590861 2.133994 9.143739 9.233132 8.409507 10.608634 8.706387 10.045761 10.386294 6.608374 5.194271 5.128027 4.227940 4.099722 2.880699 2.780565 1.106957 8.261314 9.857586 8.591241 8.918759 11.074078 10.755952 11.273982 9.465803 7.701503 8.840924 9.633506 11.038316 9.540535 10.953523 11.106477 6.135907 4.763678 4.520685 2.386126 1.810752 0.000000 8.127571 8.447660 2.048767 10.277182 10.127030 9.617089 11.791619 9.924893 10.818161 10.920373 7.594715 6.113852 5.709189 5.364517 4.427340 3.962735 3.326580 1.099502 9.081397 10.711689 9.946338 10.035400 12.206128 12.064484 12.403592 10.615621 8.881905 10.204702 10.419373 11.871942 9.965926 11.471075 11.571793 6.602836 6.062652 4.478326 3.682750 1.804629 1.804594 0.000000 0.7945572 0.1706889 0.1589107 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= 217 217 217 217 217 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 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= 11628 NPrTT= 58414 LenC2= 10072 LenP2D= 31950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.68D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -808.992659821731 -809.047680629935 -0.055020808204 -809.274456172317 -0.226775542382 -808.213822345396 1.060633826921 -809.281354868629 -1.067532523233 -809.400934676227 -0.119579807599 -809.402317425201 -0.001382748974 -809.402659348120 -0.000341922919 -809.402724627997 -0.000065279877 -809.402734410208 -0.000009782211 -809.402638662185 0.000095748023 -809.402638778750 -0.000000116565 -809.402639112680 -0.000000333930 -809.402639251146 -0.000000138466 -809.402639300669 -0.000000049523 -809.402639301743 -0.000000001074 -809.402639301893 -0.000000000149 -809.402639301950 -0.000000000057 -809.402639301952 -0.000000000002 -809.402639302 19 8.061934877136e+02 -4.561624778317e+03 1.608863037075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.74950173e-01 4.08353040e-01 -1.31305662e+00 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004019247 0.000756610 -0.014775379 -0.018297717 -0.013831252 0.065003972 0.011421513 0.003634874 0.003479396 -0.001657765 -0.004140958 -0.005395601 0.002716680 -0.001760287 0.001054985 -0.004616418 -0.001398489 -0.003112942 -0.002220826 0.000963099 0.002311635 0.003778015 -0.000004350 -0.001025113 0.001919295 -0.005669830 0.004531268 -0.000365761 -0.000377584 0.004945005 0.022926887 0.010615722 -0.045595198 -0.004560205 -0.002042262 0.006195517 -0.005296293 -0.002716669 0.009928104 -0.007288751 -0.001271850 -0.009711179 -0.001269399 -0.000460018 -0.000228537 0.002007881 0.000832072 -0.003483034 0.001596104 -0.000558938 0.012432689 0.009254640 0.002326063 0.009892441 0.000609613 0.000627827 0.000144102 -0.002148007 0.000149592 -0.001404091 -0.007499817 -0.000885644 -0.001345902 -0.000071206 0.000302074 -0.001444987 -0.001725208 -0.003129760 0.004508234 0.000513454 -0.006250587 -0.005041598 -0.003357051 0.005533035 -0.002379543 -0.005129312 0.006109277 -0.000916822 0.004336555 0.001931303 0.000361725 -0.001786184 -0.006810086 -0.004928395 -0.003261229 0.004245772 -0.001276678 -0.001082749 0.001948840 0.000236394 0.006305350 0.002408114 -0.000858056 -0.005092260 0.004972019 -0.003126180 -0.001450078 -0.000580197 0.006529412 -0.001043597 -0.000330639 -0.000717311 0.000384076 -0.000174020 0.001590148 0.003185897 0.000982582 0.001357398 0.002365202 0.001374716 -0.005611766 -0.002067333 0.005233488 -0.006844488 0.001228166 -0.004194104 -0.007704660 0.002718593 0.001640445 -0.007574961 0.065003972 0.008951284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -809.413930608165 -809.413989344591 -0.000058736426 -809.414223637391 -0.000234292800 -809.414222543234 0.000001094157 -809.414224181023 -0.000001637789 -809.414224236769 -0.000000055746 -809.414224270685 -0.000000033916 -809.414224272958 -0.000000002273 -809.414224273133 -0.000000000175 -809.414224273184 -0.000000000051 -809.414224273 10 8.053037786820e+02 -4.508144104693e+03 1.582668902927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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 V V V V V V V V V V V V V V V V V -18.805384 -18.795251 -18.749886 -10.021074 -9.978511 -9.960272 -9.941620 -9.920634 -9.918972 -9.917014 -9.915351 -9.913621 -9.911442 -9.883346 -9.881481 -9.877496 -9.876984 -9.871087 -0.994635 -0.981306 -0.919225 -0.787310 -0.747133 -0.706559 -0.688897 -0.683173 -0.656223 -0.625758 -0.614802 -0.598717 -0.566496 -0.557267 -0.521322 -0.511348 -0.490812 -0.469969 -0.460896 -0.438148 -0.423279 -0.421728 -0.415304 -0.405428 -0.393823 -0.388178 -0.385585 -0.378808 -0.376300 -0.367861 -0.359166 -0.346470 -0.340600 -0.339439 -0.334870 -0.321573 -0.319420 -0.313014 -0.305959 -0.296492 -0.290445 -0.284382 -0.282923 -0.269895 -0.267415 -0.261325 -0.243320 -0.235928 -0.222800 -0.205321 -0.076243 -0.045667 0.012659 0.034349 0.056652 0.077738 0.084213 0.092010 0.098161 0.107534 0.111966 0.119485 0.122985 0.134831 0.139576 0.141322 0.143591 0.149076 0.153865 0.156722 0.159636 0.160188 0.167400 0.172949 0.175882 0.182533 0.184657 0.191693 0.196432 0.201479 0.202687 0.203645 0.212023 0.214476 0.222632 0.226418 0.237303 0.239495 0.250513 0.259660 0.264231 0.268934 0.272005 0.278760 0.288077 0.289398 0.295739 0.300245 0.307431 0.320870 0.323201 0.329987 0.339262 0.341178 0.347972 0.356463 0.365722 0.367887 0.377541 0.380511 0.384542 0.386562 0.396466 0.401033 0.410879 0.412655 0.421633 0.426185 0.430636 0.437295 0.440240 0.454661 0.469682 0.479305 0.491109 0.508800 0.514150 0.526031 0.538010 0.553237 0.579303 0.585968 0.613360 0.622196 0.629198 0.633851 0.659949 0.677558 0.696808 0.714710 0.753565 0.765496 0.777411 0.802569 0.819198 0.840493 0.855215 0.882672 0.909772 0.913278 0.927144 0.931397 0.941991 0.950377 0.972541 0.995304 0.996845 1.018294 1.036742 1.041954 1.045310 1.060298 1.065726 1.073171 1.074943 1.093392 1.107025 1.116187 1.125065 1.143077 1.165674 1.170170 1.190201 1.202579 1.204661 1.217799 1.264989 1.277614 1.297568 1.302679 1.319952 1.335404 1.359151 1.461112 1.479603 1.721109 1.769212 1.805970 22.266478 22.476863 22.482264 22.502817 22.565678 22.573164 22.574853 22.623780 22.650385 22.652706 22.671827 22.682757 22.695632 22.714230 22.775655 41.537615 41.544307 41.575851 29.116373 29.115632 29.117037 15.956452 15.957212 15.958265 15.957798 15.953349 15.954476 15.954440 15.954662 15.960361 15.954362 15.956454 15.957642 15.956346 15.958267 15.957663 2.478461 2.544873 2.799161 1.551690 1.384926 1.691833 1.626752 1.377299 1.623744 1.669310 1.328599 1.373947 1.608080 1.599958 1.387831 1.527772 1.408204 1.474351 1.588322 1.459292 1.162842 1.117602 1.179456 1.174805 1.944155 1.234590 1.089198 1.245367 1.476755 1.166154 1.295657 1.412732 1.224088 1.200736 1.054948 1.514921 1.201902 1.134466 1.478736 1.384173 1.840060 1.673335 1.739890 1.433873 1.136594 1.404601 1.919783 1.410734 2.434144 1.764397 1.920650 1.399918 2.015319 1.915985 2.135340 1.151258 1.196501 1.160348 1.138092 1.708735 1.140194 1.320602 1.185085 1.330420 1.341385 1.222424 1.199708 1.322581 1.275232 1.130739 1.472246 1.204305 1.781483 1.287236 1.083028 1.294474 1.377212 1.278963 1.176219 1.108059 1.305436 1.333333 1.299920 1.427163 1.109190 1.312393 1.572355 1.299723 1.587779 1.889654 1.615468 1.408240 1.344497 1.710351 1.628369 1.291833 1.711709 1.546448 1.417326 1.231301 1.665030 1.384667 1.392061 1.633618 1.802088 1.798536 1.788098 1.725765 2.094494 1.923984 1.754936 1.557812 1.809542 2.032070 1.889975 1.608487 1.864397 2.019184 2.228858 2.586648 2.228839 1.810086 1.988211 1.916075 1.806192 2.171718 1.974196 2.398414 2.180778 2.494387 2.198987 1.983984 2.698058 2.072625 2.372391 2.455533 2.066581 2.103975 1.992308 2.601323 2.606441 2.657923 2.694979 2.635365 2.407609 2.885314 2.906408 2.872581 2.737355 3.030983 2.755445 2.853121 2.935569 3.086560 2.936872 2.973095 2.957273 2.895732 2.510226 3.038571 2.608010 2.827933 2.677051 2.760425 2.741196 2.771338 2.638709 2.919421 2.811332 2.731468 2.674269 2.847767 2.670302 2.665484 2.642466 2.637883 2.681593 3.005431 2.937820 2.749959 2.732143 2.985228 2.885197 2.909656 2.979382 5.089019 5.378283 5.320609 57.409386 57.411862 57.409605 57.390692 57.406842 57.403084 57.403349 57.399867 57.398651 57.395522 57.393607 57.384834 57.376189 57.397336 57.382152 105.847657 105.841804 105.839469 8.053037786820D+02 PT3389S 2017-12-14T12:41:52.000+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 40 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.291236 -0.239976 -0.248678 0.366574 -0.411975 -0.390005 -0.765941 -0.750819 -0.401203 -0.718539 0.192201 0.220406 -0.337773 -0.333976 -0.360885 -0.358848 0.337021 -0.540046 0.209178 0.192155 0.214224 0.251041 0.221804 0.213217 0.220605 0.215469 0.235721 0.207982 0.263323 0.196829 0.215968 0.205991 0.219501 0.269195 0.269035 0.262018 0.249322 0.226664 0.226864 0.247590 0.00000 -9.96027 -9.94162 -9.92063 -9.91897 -9.91701 -9.91535 -9.91362 -9.91144 -9.88335 -9.88148 -9.87750 -9.87698 -9.87109 -0.99464 -0.98131 -0.91922 -0.78731 -0.74713 -0.70656 -0.68890 -0.68317 -0.65622 -0.62576 -0.61480 -0.59872 -0.56650 -0.55727 -0.52132 -0.51135 -0.49081 -0.46997 -0.46090 -0.43815 -0.42328 -0.42173 -0.41530 -0.40543 -0.39382 -0.38818 -0.38559 -0.37881 -0.37630 -0.36786 -0.35917 -0.34647 -0.34060 -0.33944 -0.33487 -0.32157 -0.31942 -0.31301 -0.30596 -0.29649 -0.29044 -0.28438 -0.28292 -0.26990 -0.26742 -0.26132 -0.24332 -0.23593 -0.22280 -0.20532 -0.07624 -0.04567 0.01266 0.03435 0.05665 0.07774 0.08421 0.09201 0.09816 0.10753 0.11197 0.11948 0.12298 0.13483 0.13958 0.14132 0.14359 0.14908 0.15386 0.15672 0.15964 0.16019 0.16740 0.17295 0.17588 0.18253 0.18466 0.19169 0.19643 0.20148 0.20269 0.20365 0.21202 0.21448 0.22263 0.22642 0.23730 0.23950 0.25051 0.25966 0.26423 0.26893 0.27201 0.27876 0.28808 0.28940 0.29574 0.30024 0.30743 0.32087 0.32320 0.32999 0.33926 0.34118 0.34797 0.35646 0.36572 0.36789 0.37754 0.38051 0.38454 0.38656 0.39647 0.40103 0.41088 0.41265 0.42163 0.42618 0.43064 0.43729 0.44024 0.45466 0.46968 0.47930 0.49111 0.50880 0.51415 0.52603 0.53801 0.55324 0.57930 0.58597 0.61336 0.62220 0.62920 0.63385 0.65995 0.67756 0.69681 0.71471 0.75357 0.76550 0.77741 0.80257 0.81920 0.84049 0.85522 0.88267 0.90977 0.91328 0.92714 0.93140 0.94199 0.95038 0.97254 0.99530 0.99684 1.01829 1.03674 1.04195 1.04531 1.06030 1.06573 1.07317 1.07494 1.09339 1.10703 1.11619 1.12506 1.14308 1.16567 1.17017 1.19020 1.20258 1.20466 1.21780 1.26499 1.27761 1.29757 1.30268 1.31995 1.33540 1.35915 1.46111 1.47960 1.72111 1.76921 1.80597 22.26648 22.47686 22.48226 22.50282 22.56568 22.57316 22.57485 22.62378 22.65039 22.65271 22.67183 22.68276 22.69563 22.71423 22.77566 41.53761 41.54431 41.57585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13237 0.85931 0.94408 0.91157 1.03627 1.23826 1.14707 0.24731 0.45839 0.32635 1.13252 0.85917 0.97243 0.86220 1.24431 1.04689 1.08760 0.40657 0.38316 0.27318 1.13233 0.85935 0.94643 0.90006 1.05538 1.26647 1.10671 0.26044 0.44255 0.28793 1.17440 0.81403 0.72832 0.47899 0.84639 0.85060 0.86253 -0.04178 -0.01082 -0.03183 1.17432 0.81416 0.72292 0.64662 0.91667 0.86801 0.86437 0.19362 0.12843 0.05169 1.17444 0.81402 0.74386 0.66363 0.68214 0.90311 0.99059 0.03346 0.14444 0.20236 1.17426 0.81427 0.72262 0.72004 0.87160 0.91043 0.92174 0.15629 0.22340 0.23452 1.17427 0.81425 0.72434 0.70791 0.92414 0.91169 0.86538 0.23208 0.22102 0.15002 1.17427 0.81426 0.72163 0.62686 0.91865 0.88345 0.85850 0.19398 0.13364 0.07695 1.17427 0.81435 0.72447 0.69047 0.91658 0.87764 0.90343 0.23317 0.16251 0.20162 1.17462 0.81384 0.80418 0.23732 0.88855 0.75272 0.80684 0.07577 0.16114 0.09654 1.17430 0.81393 0.74969 0.47169 0.87722 0.82538 0.92162 -0.04095 0.20653 -0.22625 1.17441 0.81401 0.75554 0.55546 0.90366 0.75231 0.94663 0.06237 0.20965 0.15461 1.17441 0.81395 0.75303 0.58349 0.91363 0.75046 0.93733 0.09067 0.20002 0.12518 1.17434 0.81410 0.74923 0.54920 0.92093 0.79759 0.91155 0.09401 0.22340 0.11276 1.17431 0.81412 0.74563 0.52462 0.90365 0.81703 0.91980 0.03808 0.26567 0.13557 1.17451 0.81402 0.78087 0.31191 0.76598 0.78967 0.96211 -0.00031 0.17073 -0.10105 1.17435 0.81432 0.74875 0.68901 0.93041 0.94985 0.75494 0.20452 0.18120 0.09017 0.51308 0.28421 0.51327 0.30203 0.51518 0.27306 0.50910 0.24641 0.51160 0.26543 0.51078 0.28103 0.50981 0.27156 0.51082 0.27983 0.51011 0.25904 0.51127 0.28488 0.51297 0.24425 0.51649 0.28152 0.51066 0.27472 0.51114 0.28666 0.51137 0.27209 0.51038 0.21774 0.51186 0.22062 0.51086 0.23324 0.51523 0.24196 0.51144 0.26376 0.51139 0.26357 0.51262 0.23861 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 C C H H H H H H H H H H H H H H H H H H H H H H -0.300985 -0.268030 -0.257654 0.329174 -0.380811 -0.352059 -0.749161 -0.725084 -0.402206 -0.698507 0.188476 0.226837 -0.328654 -0.342149 -0.347113 -0.338482 0.331567 -0.537525 0.202711 0.184693 0.211763 0.244489 0.222966 0.208193 0.218623 0.209352 0.230858 0.203858 0.242776 0.201993 0.214617 0.202200 0.216548 0.271884 0.267514 0.255908 0.242810 0.224799 0.225036 0.248774 0.00000 5.35401941e-01 4.29453751e-01 -1.38854858e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3609 1.0916 -3.5293 3.9370 -91.0255 -110.5632 -107.2445 6.1311 -6.3629 -0.8402 11.9189 -7.6188 -4.3001 6.1311 -6.3629 -0.8402 130.3884 -79.9485 -9.1777 22.8365 1.4580 -62.0783 54.0606 -18.6783 -12.9881 -18.8601 -6890.6577 -795.0929 -1288.6336 -19.6695 -222.3278 -181.3015 -76.2831 90.0500 -60.7331 -1330.0795 -1345.9218 -355.7589 -117.3546 17.7043 -41.6012 0 -809.4142243 9.659E-9 2.063E-5 8.8614131,-5.6644028,-3.1970103,4.5583173,-4.730678,-0.6246967 C01 [X(C15H22O3)] 0.5354019 0.4294538 -1.3885486 @ -0.000048042 -0.000016861 0.000019978 -0.000046274 -0.000025559 0.000052352 0.000019427 0.000008768 0.000001615 0.000033589 0.000024864 0.000037743 -0.000032570 -0.000011877 -0.000017511 0.000037128 0.000014414 -0.000014102 -0.000036657 -0.000018898 0.000007021 0.000004627 -0.000006148 -0.000033085 0.000008116 0.000013515 -0.000013814 -0.000003462 -0.000008513 0.000024094 0.000077984 0.000039523 -0.000111026 -0.000025340 -0.000011556 0.000018575 0.000003883 -0.000003865 0.000004012 0.000007134 0.000004081 0.000016059 0.000014698 0.000004758 -0.000022297 0.000004080 0.000009405 -0.000000439 -0.000049863 -0.000018254 -0.000000519 0.000004292 0.000009000 -0.000003850 -0.000005925 0.000009366 0.000014458 0.000016838 -0.000002658 0.000002139 0.000003152 0.000006222 -0.000001224 0.000002828 -0.000008469 -0.000012651 0.000017955 0.000007798 -0.000024155 -0.000010196 0.000009032 0.000000878 0.000008950 -0.000004764 -0.000013118 0.000015655 -0.000003628 0.000002183 -0.000005042 0.000006912 0.000018333 -0.000010304 0.000022483 0.000006251 0.000002204 -0.000020083 0.000001384 0.000004515 0.000000250 0.000006336 -0.000011189 -0.000009329 0.000006045 0.000005467 -0.000021018 0.000007858 0.000005501 -0.000010106 -0.000008834 -0.000002905 -0.000007570 -0.000008287 0.000005304 0.000007197 -0.000001729 -0.000008908 -0.000008753 0.000000266 -0.000006705 0.000002321 0.000011562 0.000005065 -0.000004584 0.000011173 -0.000001351 0.000018712 0.000009551 -0.000003660 0.000003870 0.000006775 228.1586999999999 AuxInfo=1/0/N:10,7,8,18,9,13,14,15,16,5,6,12,17,11,4,2,3,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:40OO1OCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s4;s5;s9;s1s2;s11;s12;s12;s13;s14;s3s15s16;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000229713 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:10,7,8,18,9,13,14,15,16,5,6,12,17,11,4,2,3,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:40OO1OCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s4;s5;s9;s1s2;s11;s12;s12;s13;s14;s3s15s16;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2602.inp" -scrdir="/scratch/" chk=000229713-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229713 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000256 0.000062 0.105381 0.027281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.115480e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.7572400793 224 520 224 68 68 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 0 228.1586999999999 AuxInfo=1/0/N:10,7,8,18,9,13,14,15,16,5,6,12,17,11,4,2,3,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:40OO1OCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s4;s5;s9;s1s2;s11;s12;s12;s13;s14;s3s15s16;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342264 0.000000 6.418094 6.469228 0.000000 2.505563 3.868093 8.647268 0.000000 3.048547 3.750778 8.448585 1.560456 0.000000 1.489714 2.801023 7.895731 1.549039 2.569129 0.000000 3.829621 4.881345 10.142971 1.553375 2.571442 2.488160 0.000000 2.937190 4.898816 8.520668 1.552170 2.528790 2.534204 2.530146 0.000000 3.811998 3.548559 8.997168 2.652447 1.547181 3.195819 3.125372 3.966712 0.000000 4.901271 4.333444 9.130098 3.997554 2.557269 4.593747 4.548730 5.075779 1.545144 0.000000 1.402550 1.258699 5.708697 3.538824 3.601538 2.477804 4.807228 4.207757 3.916898 4.742938 0.000000 2.392163 2.436679 4.224916 4.706776 4.659890 3.781168 6.105182 5.022590 5.114099 5.671754 1.486002 0.000000 3.704409 2.891966 3.674869 5.913831 5.654386 4.969369 7.262192 6.365795 5.822299 6.127309 2.498450 1.423238 0.000000 2.768801 3.710649 3.753575 5.005706 5.121515 4.256280 6.475846 4.875451 5.918179 6.498488 2.544752 1.417129 2.449993 0.000000 4.845364 4.292629 2.379154 7.096821 6.814706 6.214107 8.510421 7.353772 7.082815 7.257007 3.794342 2.453322 1.401334 2.827963 0.000000 4.178016 4.892168 2.493543 6.363501 6.384581 5.664950 7.854244 6.109115 7.169786 7.581491 3.832976 2.457166 2.832841 1.409260 2.463819 0.000000 5.035263 5.121480 1.397459 7.290959 7.132138 6.507031 8.772305 7.245524 7.678769 7.916640 4.316040 2.830676 2.441063 2.442261 1.420759 1.419834 0.000000 7.068590 7.522361 1.466995 9.208462 9.109629 8.556440 10.718553 8.839085 9.851048 10.030090 6.605397 5.138752 4.893960 4.300199 3.727794 2.891951 2.454648 0.000000 2.681712 3.421876 7.426307 2.180035 1.109588 2.792497 3.517346 2.746627 2.174100 2.762643 3.055539 3.849489 4.818535 4.245413 5.881951 5.427071 6.142739 8.079765 0.000000 3.999516 4.843947 9.137864 2.170838 1.110593 3.506465 2.839452 2.673343 2.172894 2.767830 4.639894 5.577882 6.577388 5.883882 7.654595 7.071406 7.873907 9.702239 1.773059 0.000000 2.071733 3.575094 8.309380 2.191714 3.528862 1.105203 2.708334 2.769625 4.204623 5.653368 3.175829 4.344856 5.580620 4.637818 6.762076 6.011058 6.946149 8.873950 3.798467 4.340008 0.000000 2.117880 2.298110 8.196783 2.212360 2.825703 1.103956 2.775851 3.512841 2.870517 4.283553 2.508188 3.976373 4.932998 4.765342 6.279304 6.155767 6.800374 9.012413 3.147807 3.853908 1.808125 0.000000 4.146255 4.663903 10.451109 2.220392 2.891913 2.719524 1.105226 3.511701 2.865811 4.325070 4.874132 6.287933 7.306638 6.875642 8.631043 8.275357 9.061038 11.153741 3.881282 3.317785 3.020710 2.546858 0.000000 4.118486 5.414037 10.479714 2.205586 3.535705 2.768020 1.106743 2.733671 4.179903 5.634995 5.238347 6.495472 7.724998 6.743866 8.943638 8.114265 9.117188 10.975965 4.360931 3.805494 2.523268 3.188837 1.787922 0.000000 4.677019 5.737797 10.808028 2.195693 2.777036 3.465903 1.105782 2.814451 3.363321 4.563534 5.648586 6.880621 8.030928 7.183503 9.243158 8.520769 9.462858 11.334758 3.797031 2.598773 3.746578 3.775620 1.786541 1.787201 0.000000 3.970153 5.785997 9.286146 2.197827 2.779530 3.502129 2.776858 1.106028 4.223221 5.161927 5.160541 5.941331 7.243103 5.757530 8.195200 6.916442 8.054389 9.545539 3.124254 2.456830 3.773122 4.373751 3.820856 3.059434 2.606936 0.000000 2.616155 4.694217 7.539398 2.202291 2.765670 2.812846 3.503122 1.104385 4.256437 5.176733 3.800277 4.327222 5.676054 3.991073 6.535042 5.138082 6.309152 7.801766 2.520009 2.993385 3.163447 3.820692 4.380672 3.763235 3.823341 1.791704 0.000000 3.254832 5.375045 8.870074 2.208618 3.509164 2.768705 2.781966 1.106926 4.832881 6.063887 4.639484 5.435856 6.832135 5.178270 7.795610 6.394487 7.609079 9.107111 3.761333 3.711599 2.543557 3.804131 3.784037 2.523382 3.190165 1.789890 1.788523 0.000000 3.402841 2.612273 8.514492 2.914230 2.188594 2.877034 3.474604 4.333923 1.106522 2.172081 3.235158 4.520832 5.121076 5.511822 6.451938 6.775527 7.177061 9.467235 2.536322 3.094221 3.889714 2.254846 3.046896 4.395721 4.000645 4.828225 4.538002 5.076484 0.000000 4.522255 4.320483 10.047759 2.910802 2.189143 3.582386 2.789020 4.288638 1.107667 2.175531 4.768653 6.067984 6.809732 6.859827 8.107604 8.157627 8.710783 10.889546 3.095430 2.530413 4.428276 3.177660 2.291975 3.848803 2.885975 4.423358 4.818041 5.041777 1.782244 0.000000 4.691603 4.046477 8.198108 4.298128 2.821580 4.730826 5.158680 5.213801 2.197183 1.106393 4.345510 5.031330 5.363600 5.843257 6.388565 6.804717 7.043442 9.113639 2.569050 3.136092 5.831651 4.503810 5.049588 6.199129 5.268465 5.387008 5.077699 6.234383 2.528707 3.101833 0.000000 5.559867 5.320093 9.778144 4.296573 2.818162 5.195434 4.728124 5.171970 2.202402 1.107068 5.586242 6.458807 6.996419 7.127251 8.057775 8.178838 8.599037 10.578765 3.115525 2.569913 6.209886 5.038788 4.641608 5.828654 4.481704 5.019573 5.323202 6.204076 3.103019 2.546640 1.787307 0.000000 5.653396 4.683264 9.720401 4.840789 3.525210 5.278181 5.204741 6.050070 2.203233 1.105493 5.329279 6.290648 6.570357 7.262782 7.719729 8.326831 8.528053 10.720988 3.784519 3.784659 6.313609 4.765169 4.768775 6.280112 5.247314 6.166668 6.201621 6.987080 2.520763 2.519327 1.785969 1.788604 0.000000 4.049913 2.553713 4.554159 6.071247 5.712472 5.088482 7.296000 6.765677 5.585600 5.826051 2.674796 2.171170 1.094707 3.434140 2.176123 3.927351 3.441021 5.864900 4.991552 6.684899 5.765823 4.812302 7.176793 7.824038 8.079962 7.631200 6.207098 7.273460 4.765606 6.526292 5.113124 6.789181 6.096357 0.000000 2.400778 4.017209 4.659637 4.409925 4.753361 3.789599 5.855091 4.033468 5.771419 6.507126 2.760264 2.169291 3.436939 1.093475 3.921350 2.175778 3.437640 4.967317 3.977867 5.434738 4.039223 4.515035 6.391672 6.022573 6.531154 4.921216 3.134007 4.231053 5.492128 6.629141 5.978276 7.034722 7.363342 4.328963 0.000000 5.833921 4.975273 2.556557 8.042493 7.667834 7.145969 9.424877 8.381291 7.787391 7.830848 4.681133 3.455077 2.183902 3.921472 1.093854 3.443625 2.168396 4.021193 6.744513 8.508904 7.720452 7.104573 9.470533 9.896116 10.155836 9.206949 7.579689 8.851014 7.113469 8.811141 6.925278 8.661041 8.180689 2.536898 5.014925 0.000000 4.806841 5.846204 2.785314 6.839886 6.952147 6.254940 8.322812 6.343560 7.895790 8.328956 4.710538 3.442656 3.926542 2.168183 3.461106 1.093747 2.194809 2.588584 6.004978 7.534627 6.497966 6.878097 8.856334 8.504916 8.935580 7.084695 5.322888 6.542070 7.595967 8.859500 7.569323 8.832001 9.145302 5.020974 2.498862 4.352191 0.000000 6.945486 7.592286 2.133782 8.888678 8.721655 8.413823 10.421066 8.404372 9.559905 9.676596 6.608784 5.193830 5.127644 4.226968 4.099280 2.879536 2.779795 1.106896 7.668824 9.206976 8.779277 8.949751 10.929441 10.712994 10.946805 9.012370 7.327880 8.729538 9.295894 10.604076 8.752976 10.124473 10.434234 6.135955 4.763811 4.520547 2.384609 0.000000 6.943928 7.590861 2.133994 9.143739 9.233132 8.409508 10.608634 8.706387 10.045762 10.386294 6.608375 5.194271 5.128027 4.227940 4.099722 2.880700 2.780565 1.106957 8.261315 9.857587 8.591241 8.918759 11.074078 10.755952 11.273982 9.465803 7.701503 8.840925 9.633506 11.038316 9.540535 10.953523 11.106477 6.135908 4.763678 4.520685 2.386126 1.810751 0.000000 8.127571 8.447660 2.048767 10.277182 10.127030 9.617089 11.791619 9.924894 10.818162 10.920373 7.594715 6.113851 5.709189 5.364517 4.427340 3.962736 3.326580 1.099503 9.081397 10.711690 9.946338 10.035400 12.206128 12.064483 12.403592 10.615621 8.881906 10.204703 10.419373 11.871942 9.965926 11.471075 11.571792 6.602836 6.062652 4.478326 3.682749 1.804629 1.804593 0.000000 C15H22O3 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 0 228.1586999999999 AuxInfo=1/0/N:10,7,8,18,9,13,14,15,16,5,6,12,17,11,4,2,3,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:40OO1OCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s4;s5;s9;s1s2;s11;s12;s12;s13;s14;s3s15s16;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7945573 0.1706889 0.1589107 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= 11628 NPrTT= 58414 LenC2= 10072 LenP2D= 31950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.68D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -809.015485142348 -809.020382541809 -0.004897399461 -809.233949212988 -0.213566671178 -808.499934058754 0.734015154233 -809.351084875831 -0.851150817077 -809.411465401463 -0.060380525632 -809.413933759152 -0.002468357689 -809.414092720207 -0.000158961055 -809.414140389592 -0.000047669385 -809.414147619938 -0.000007230346 -809.414172902223 -0.000025282285 -809.414173070905 -0.000000168683 -809.414173094182 -0.000000023276 -809.414173274472 -0.000000180291 -809.414173305279 -0.000000030807 -809.414173306105 -0.000000000825 -809.414173306149 -0.000000000044 -809.414173306144 0.000000000005 -809.414173306 18 8.053038938345e+02 -4.508143945686e+03 1.582668638466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 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= 25200 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239519. 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= 25200 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= 1.06D-14 1.00D-09 XBig12= 4.51D+02 1.64D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.64D+02 3.38D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 6.86D-01 9.16D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.37D-04 1.82D-03. 62 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.07D-08 1.24D-05. 5 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.12D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 9.69D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 549 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.992 -1.627 167.456 -22.682 -12.606 123.561 406.084 0.033 316.977 -56.219 -48.306 208.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2699.700S 2017-12-14T12:53:25.000+01:00 -18.80539 -18.79524 -18.74988 -10.02107 -9.97853 -9.96027 -9.94163 -9.92065 -9.91899 -9.91702 -9.91536 -9.91362 -9.91145 -9.88334 -9.88147 -9.87750 -9.87698 -9.87108 -0.99464 -0.98131 -0.91923 -0.78731 -0.74713 -0.70656 -0.68890 -0.68317 -0.65622 -0.62576 -0.61480 -0.59872 -0.56650 -0.55727 -0.52132 -0.51135 -0.49081 -0.46997 -0.46090 -0.43815 -0.42328 -0.42173 -0.41531 -0.40543 -0.39383 -0.38818 -0.38559 -0.37881 -0.37630 -0.36786 -0.35917 -0.34648 -0.34060 -0.33944 -0.33487 -0.32158 -0.31942 -0.31301 -0.30596 -0.29650 -0.29045 -0.28438 -0.28293 -0.26990 -0.26742 -0.26132 -0.24332 -0.23593 -0.22280 -0.20533 -0.07625 -0.04568 0.01265 0.03435 0.05665 0.07775 0.08421 0.09200 0.09816 0.10753 0.11197 0.11949 0.12300 0.13484 0.13958 0.14133 0.14360 0.14908 0.15386 0.15672 0.15963 0.16018 0.16740 0.17295 0.17588 0.18254 0.18466 0.19170 0.19644 0.20149 0.20269 0.20365 0.21203 0.21447 0.22260 0.22641 0.23730 0.23949 0.25052 0.25966 0.26421 0.26893 0.27190 0.27875 0.28805 0.28939 0.29571 0.30023 0.30736 0.32089 0.32317 0.33003 0.33924 0.34119 0.34797 0.35644 0.36565 0.36786 0.37752 0.38045 0.38455 0.38654 0.39641 0.40101 0.41086 0.41262 0.42158 0.42616 0.43063 0.43730 0.44023 0.45470 0.46968 0.47927 0.49108 0.50878 0.51412 0.52607 0.53801 0.55327 0.57929 0.58597 0.61334 0.62219 0.62920 0.63385 0.66006 0.67755 0.69679 0.71472 0.75357 0.76546 0.77740 0.80258 0.81920 0.84049 0.85522 0.88269 0.90977 0.91329 0.92714 0.93141 0.94197 0.95037 0.97253 0.99528 0.99683 1.01825 1.03674 1.04200 1.04531 1.06030 1.06571 1.07316 1.07494 1.09339 1.10702 1.11618 1.12502 1.14307 1.16566 1.17011 1.19019 1.20258 1.20465 1.21780 1.26499 1.27756 1.29755 1.30269 1.31995 1.33541 1.35913 1.46111 1.47957 1.72112 1.76920 1.80599 22.26647 22.47686 22.48226 22.50282 22.56567 22.57316 22.57485 22.62378 22.65038 22.65270 22.67182 22.68276 22.69563 22.71422 22.77564 41.53762 41.54430 41.57586 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 C C H H H H H H H H H H H H H H H H H H H H H H -0.300937 -0.268097 -0.257661 0.329414 -0.380954 -0.352293 -0.749051 -0.725072 -0.402184 -0.698397 0.188548 0.226794 -0.328846 -0.342000 -0.347041 -0.338613 0.331566 -0.537523 0.202711 0.184693 0.211827 0.244495 0.222890 0.208161 0.218595 0.209343 0.230858 0.203870 0.242764 0.201959 0.214592 0.202170 0.216530 0.271957 0.267552 0.255906 0.242857 0.224794 0.225037 0.248786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.300937 -0.268097 -0.257661 0.329414 0.006450 0.104029 -0.099405 -0.081000 0.042539 -0.065105 0.188548 0.226794 -0.056890 -0.074448 -0.091136 -0.095756 0.331566 0.161094 0.00000 -6.05627624e-01 -1.25572461e+00 6.74772441e-01 2.51991688e+02 -1.62723684e+00 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