Gaussian 09 GINC-KIMIK2029 CBGUSER 000220362 EM64L-G09RevD.01 5-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 196.11529999999993 0 1 AuxInfo=1/0/N:15,10,12,11,7,6,8,9,13,14,5,1,3,2,4/E:(7,8)(9,10)(12,14)(13,15)/CRV:9.3,10.3,13.1,15.1/rA:35OOO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s11;s1s3s8;s2s4s9;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31254.inp" -scrdir="/scratch/" chk=000220362.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 13 34 14 35 13 14 6 8 9 10 7 16 17 11 18 19 13 20 21 14 22 23 24 25 26 12 27 28 15 29 30 31 32 33 1.3819 0.9931 1.3785 0.9947 1.2087 1.2098 1.5488 1.5513 1.5548 1.5345 1.5329 1.1078 1.1106 1.5349 1.1098 1.107 1.4921 1.1123 1.1213 1.4939 1.1147 1.1138 1.1029 1.0966 1.0939 1.5353 1.1068 1.1074 1.5269 1.108 1.1075 1.0959 1.0959 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 13 14 6 6 6 8 8 9 5 5 5 7 7 16 6 6 6 11 11 18 5 5 5 13 13 20 5 5 5 14 14 22 5 5 5 24 24 25 7 7 7 12 12 27 11 11 11 15 15 29 1 1 3 2 2 4 12 12 12 31 31 32 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 34 35 8 9 10 9 10 10 7 16 17 16 17 17 11 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 15 29 30 29 30 30 3 8 8 4 9 9 31 32 33 32 33 33 112.8847 112.8658 111.1494 108.734 109.0586 108.7506 109.6241 109.501 114.5554 109.1763 108.8771 109.7721 109.2891 104.7055 111.1712 109.9717 110.395 109.5235 109.7059 105.9373 112.742 110.7624 109.5016 110.2185 108.9906 104.2679 113.8123 109.426 110.0995 109.7391 108.8618 104.4873 111.0593 112.1753 112.331 106.0005 107.3061 107.6286 111.4026 110.1414 109.9738 109.7758 109.7117 105.6771 111.6595 109.8611 109.9502 109.6794 109.6943 105.8297 119.034 109.3759 131.5888 119.187 109.4753 131.3283 111.1711 111.687 111.6377 107.3914 107.3535 107.3643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 35 35 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 5 5 20 20 21 21 5 5 22 22 23 23 7 7 7 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 3 8 4 9 7 16 17 7 16 17 7 16 17 13 20 21 13 20 21 13 20 21 14 22 23 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 11 18 19 11 18 19 11 18 19 12 27 28 12 27 28 12 27 28 1 3 1 3 1 3 2 4 2 4 2 4 15 29 30 15 29 30 15 29 30 31 32 33 31 32 33 31 32 33 1.2067 -178.4263 -0.1454 178.8619 53.1079 176.6576 -69.5793 -66.5716 56.9782 170.7413 174.081 -62.3693 51.3938 51.8362 -72.197 173.3543 171.5057 47.4725 -66.9761 -68.804 167.1627 52.7141 -177.6941 -54.527 59.7735 61.1435 -175.6895 -61.3889 -58.6234 64.5437 178.8442 -63.0267 178.5547 57.1572 58.8738 -59.5449 179.0576 178.1033 59.6847 -61.7128 174.1717 -64.3577 52.1814 50.9415 172.4121 -71.0488 -63.3643 58.1063 174.6454 178.836 -59.1028 56.9717 57.1039 179.1651 -64.7604 -58.7741 63.2871 179.3616 -131.5222 48.9069 -7.1897 173.2394 106.6704 -72.9006 145.3472 -35.8068 22.3512 -158.8029 -91.4429 87.4031 179.9721 -58.1095 57.9731 57.6998 179.6182 -64.2992 -58.0118 63.9066 179.9892 179.9256 -60.1426 60.0751 57.9026 177.8344 -61.9479 -57.9282 62.0036 -177.7787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7745 LenP2D= 25394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.57D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00153 0.00263 0.00296 0.00309 0.00324 0.00404 0.00617 0.00728 0.00840 0.01968 0.02045 0.03004 0.03206 0.03411 0.03483 0.03530 0.03715 0.03923 0.04351 0.04722 0.04754 0.04772 0.04791 0.04816 0.04879 0.05264 0.05367 0.05487 0.05493 0.05516 0.05566 0.05672 0.08292 0.08388 0.08422 0.09074 0.09762 0.10275 0.12115 0.12255 0.12274 0.12699 0.13215 0.13634 0.14724 0.15387 0.15798 0.15982 0.16001 0.16004 0.16015 0.16026 0.16317 0.16435 0.21797 0.21877 0.22075 0.22748 0.23307 0.23941 0.24351 0.25044 0.26529 0.27127 0.27557 0.28078 0.28869 0.29014 0.29100 0.29432 0.30008 0.31503 0.31781 0.32142 0.32362 0.32442 0.32537 0.32679 0.32816 0.32857 0.32872 0.32900 0.32919 0.33084 0.33327 0.33764 0.34105 0.34124 0.34137 0.34334 0.34862 0.35616 0.44677 0.48549 0.48868 0.49033 0.89871 1.00341 RFO step: Lambda=-6.56706752D-08. 1 2 0.00105700 0.00000058 0.00000045 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.66065 1.88267 2.65443 1.88296 2.36624 2.36696 2.95806 2.94592 2.94687 2.93618 2.92312 2.09844 2.09117 2.92273 2.09576 2.09750 2.86113 2.08905 2.09396 2.86855 2.09047 2.09592 2.08349 2.08657 2.09133 2.92063 2.09809 2.09742 2.91780 2.09621 2.09663 2.08917 2.09083 2.09073 1.89819 1.90307 1.94983 1.88322 1.89014 1.89432 1.93328 1.91224 2.04483 1.88010 1.88022 1.89880 1.89673 1.85425 1.95623 1.92213 1.93519 1.89498 1.89438 1.85778 2.02813 1.94179 1.89625 1.87292 1.87336 1.84134 2.03785 1.91223 1.92932 1.87271 1.85756 1.84345 1.92183 1.94355 1.92631 1.89097 1.88918 1.89064 1.97736 1.90823 1.90570 1.90727 1.90744 1.85377 1.97160 1.90480 1.90665 1.91138 1.91148 1.85422 2.10794 1.92302 2.25206 2.11117 1.92518 2.24672 1.94604 1.93765 1.93705 1.88110 1.88124 1.87798 0.03151 -3.09214 -0.01529 3.11095 0.93154 3.07761 -1.21188 -1.14934 0.99673 2.99043 3.06533 -1.07179 0.92191 0.93258 -1.21734 3.04621 3.00688 0.85696 -1.16267 -1.17627 2.95700 0.93736 -3.07527 -0.94279 1.08177 1.09211 -3.05860 -1.03404 -1.02094 1.11154 3.13610 -1.04463 3.14059 1.04005 1.09924 -0.99873 -3.09927 -3.09463 1.09060 -1.00995 3.12608 -1.04550 1.00607 0.98962 3.10123 -1.13038 -1.02219 1.08942 3.14099 3.11674 -1.03468 0.98660 0.98953 3.12129 -1.14061 -1.02316 1.10860 3.12988 -2.82253 0.33890 -0.63715 2.52428 1.33486 -1.78689 2.84087 -0.31759 0.68793 -2.47053 -1.27904 1.84568 3.13846 -1.01409 1.00636 1.00617 3.13680 -1.12594 -1.01556 1.11508 3.13553 3.14016 -1.04524 1.04261 1.01322 3.11101 -1.08434 -1.01363 1.08415 -3.11119 -0.00003 0.00000 -0.00003 -0.00001 0.00005 0.00006 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 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 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00006 0.00002 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00003 0.00001 0.00001 0.00000 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0.00012 0.00012 0.00008 0.00008 0.00022 0.00020 0.00020 0.00025 0.00023 0.00022 0.00022 0.00020 0.00019 0.00007 0.00007 0.00006 0.00007 0.00008 0.00006 0.00010 0.00011 0.00009 -0.00202 -0.00207 -0.00187 -0.00191 -0.00207 -0.00212 0.00117 0.00109 0.00115 0.00107 0.00125 0.00117 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00007 0.00000 -0.00009 0.00000 0.00006 0.00006 0.00011 0.00008 -0.00007 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00002 -0.00010 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00016 0.00020 0.00008 -0.00017 -0.00004 -0.00023 0.00013 0.00006 -0.00006 0.00001 -0.00012 -0.00003 0.00000 -0.00003 0.00005 0.00002 -0.00007 0.00003 0.00010 -0.00011 -0.00004 0.00002 0.00003 0.00000 -0.00031 0.00008 0.00001 0.00013 0.00002 0.00010 0.00004 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0.00041 0.00037 0.00038 0.00050 0.00012 0.00013 0.00025 0.00044 0.00045 0.00057 0.00026 0.00020 0.00030 0.00053 0.00048 0.00057 0.00011 0.00006 0.00016 -0.00005 -0.00006 -0.00002 -0.00021 -0.00022 -0.00018 -0.00014 -0.00016 -0.00011 -0.00016 -0.00016 -0.00017 -0.00013 -0.00013 -0.00014 -0.00011 -0.00011 -0.00012 -0.00155 -0.00200 -0.00146 -0.00191 -0.00163 -0.00208 -0.00006 -0.00048 -0.00007 -0.00049 -0.00016 -0.00058 -0.00040 -0.00039 -0.00039 -0.00038 -0.00037 -0.00037 -0.00040 -0.00039 -0.00039 -0.00056 -0.00055 -0.00054 -0.00059 -0.00057 -0.00057 -0.00058 -0.00056 -0.00056 2.66055 1.88266 2.65432 1.88295 2.36630 2.36702 2.95818 2.94595 2.94676 2.93614 2.92312 2.09843 2.09114 2.92275 2.09578 2.09748 2.86108 2.08905 2.09400 2.86845 2.09049 2.09592 2.08349 2.08659 2.09133 2.92060 2.09809 2.09741 2.91782 2.09621 2.09663 2.08917 2.09083 2.09073 1.89822 1.90308 1.95004 1.88341 1.89022 1.89413 1.93323 1.91200 2.04496 1.88014 1.88015 1.89880 1.89662 1.85425 1.95623 1.92211 1.93527 1.89498 1.89431 1.85779 2.02837 1.94174 1.89622 1.87291 1.87332 1.84121 2.03760 1.91232 1.92937 1.87281 1.85757 1.84349 1.92184 1.94353 1.92628 1.89102 1.88922 1.89060 1.97735 1.90821 1.90569 1.90728 1.90746 1.85377 1.97160 1.90483 1.90665 1.91137 1.91148 1.85421 2.10791 1.92303 2.25209 2.11124 1.92525 2.24657 1.94603 1.93765 1.93703 1.88112 1.88124 1.87799 0.03173 -3.09233 -0.01525 3.11061 0.93077 3.07697 -1.21253 -1.15013 0.99608 2.98975 3.06468 -1.07230 0.92138 0.93311 -1.21693 3.04683 3.00765 0.85762 -1.16181 -1.17594 2.95720 0.93777 -3.07489 -0.94241 1.08227 1.09223 -3.05846 -1.03379 -1.02050 1.11199 3.13667 -1.04437 3.14080 1.04035 1.09977 -0.99825 -3.09870 -3.09451 1.09066 -1.00979 3.12603 -1.04556 1.00606 0.98941 3.10101 -1.13056 -1.02233 1.08926 3.14088 3.11659 -1.03485 0.98643 0.98940 3.12115 -1.14076 -1.02327 1.10849 3.12976 -2.82408 0.33690 -0.63861 2.52238 1.33323 -1.78897 2.84081 -0.31807 0.68786 -2.47102 -1.27920 1.84510 3.13806 -1.01448 1.00597 1.00578 3.13643 -1.12631 -1.01596 1.11468 3.13514 3.13960 -1.04578 1.04206 1.01263 3.11044 -1.08491 -1.01421 1.08360 -3.11174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.005252 0.001057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.295326e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 13 34 14 35 13 14 6 8 9 10 7 16 17 11 18 19 13 20 21 14 22 23 24 25 26 12 27 28 15 29 30 31 32 33 1.408 0.9963 1.4047 0.9964 1.2522 1.2525 1.5653 1.5589 1.5594 1.5538 1.5468 1.1104 1.1066 1.5466 1.109 1.11 1.514 1.1055 1.1081 1.518 1.1062 1.1091 1.1025 1.1042 1.1067 1.5455 1.1103 1.1099 1.544 1.1093 1.1095 1.1055 1.1064 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 13 14 6 6 6 8 8 9 5 5 5 7 7 16 6 6 6 11 11 18 5 5 5 13 13 20 5 5 5 14 14 22 5 5 5 24 24 25 7 7 7 12 12 27 11 11 11 15 15 29 1 1 3 2 2 4 12 12 12 31 31 32 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 34 35 8 9 10 9 10 10 7 16 17 16 17 17 11 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 15 29 30 29 30 30 3 8 8 4 9 9 31 32 33 32 33 33 108.7585 109.0381 111.7171 107.9004 108.2971 108.5363 110.7689 109.5635 117.1602 107.7219 107.7285 108.793 108.6748 106.2408 112.0839 110.13 110.8782 108.5742 108.54 106.4427 116.2034 111.2563 108.6471 107.3107 107.3358 105.5008 116.7602 109.5627 110.5418 107.2986 106.4304 105.6222 110.1128 111.3575 110.3696 108.3447 108.2419 108.3258 113.2941 109.3335 109.1886 109.2785 109.2884 106.2132 112.9645 109.1372 109.2433 109.5137 109.5199 106.2389 120.7758 110.1811 129.0335 120.9609 110.3044 128.7277 111.4997 111.019 110.9846 107.7792 107.7872 107.6001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 35 35 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 5 5 20 20 21 21 5 5 22 22 23 23 7 7 7 27 27 27 28 28 28 11 11 11 29 29 29 30 30 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 3 8 4 9 7 16 17 7 16 17 7 16 17 13 20 21 13 20 21 13 20 21 14 22 23 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 11 18 19 11 18 19 11 18 19 12 27 28 12 27 28 12 27 28 1 3 1 3 1 3 2 4 2 4 2 4 15 29 30 15 29 30 15 29 30 31 32 33 31 32 33 31 32 1.8055 -177.1667 -0.8763 178.2443 53.3733 176.3341 -69.4356 -65.8523 57.1085 171.3388 175.6303 -61.409 52.8214 53.4327 -69.7482 174.5352 172.2813 49.1003 -66.6162 -67.3955 169.4236 53.707 -176.1999 -54.0179 61.9808 62.5734 -175.2446 -59.2459 -58.4956 63.6864 179.6851 -59.8529 179.9426 59.5904 62.9816 -57.2228 -177.575 -177.3091 62.4865 -57.8657 179.1111 -59.9025 57.6438 56.7011 177.6875 -64.7662 -58.5672 62.4192 179.9655 178.5761 -59.283 56.5281 56.6958 178.8366 -65.3523 -58.6229 63.5179 179.3291 -161.7192 19.4176 -36.5062 144.6307 76.4819 -102.3812 162.77 -18.1966 39.4157 -141.5509 -73.2839 105.7495 179.8206 -58.1031 57.6601 57.6491 179.7255 -64.5113 -58.1871 63.8893 179.6525 179.918 -59.8877 59.7369 58.0532 178.2475 -62.1279 -58.0768 62.1175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:15,10,12,11,7,6,8,9,13,14,5,1,3,2,4/E:(7,8)(9,10)(12,14)(13,15)/CRV:9.3,10.3,13.1,15.1/rA:35OOO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s11;s1s3s8;s2s4s9;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.677219 0.000000 2.234274 6.418348 0.000000 5.124081 2.233925 4.981120 0.000000 3.566967 3.662853 3.088643 3.046605 0.000000 3.709090 4.796452 3.378054 4.534396 1.548821 0.000000 3.590118 5.412920 4.131179 5.136855 2.592704 1.532944 0.000000 2.346146 4.372090 2.466073 2.954048 1.551281 2.557162 3.025474 0.000000 4.699265 2.346307 4.579750 2.466163 1.554780 2.522501 3.112871 2.524762 0.000000 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3.268972 4.824044 7.695110 8.556728 6.488489 1.969532 9.940724 5.769122 6.654861 6.664567 5.757017 5.101022 4.557472 3.436397 3.598288 5.886774 4.329927 4.883493 7.662293 8.359351 8.795126 8.130088 10.615441 9.944683 10.497941 8.124797 0.000000 0.6314376 0.3062448 0.2370803 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= 185 186 186 186 186 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7697 LenP2D= 25093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.69D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -730.691073800475 -730.853276659739 -0.162202859264 -731.003059244253 -0.149782584514 -729.807461039561 1.195598204692 -731.016443331372 -1.208982291811 -731.152772778311 -0.136329446939 -731.155851185129 -0.003078406819 -731.156001454479 -0.000150269349 -731.156018425541 -0.000016971062 -731.156261203893 -0.000242778352 -731.156258982542 0.000002221351 -731.156261875652 -0.000002893109 -731.156261867125 0.000000008527 -731.156261890475 -0.000000023350 -731.156261891151 -0.000000000676 -731.156261891210 -0.000000000059 -731.156261891250 -0.000000000040 -731.156261891266 -0.000000000016 -731.156261891 18 7.283211223701e+02 -3.838127610624e+03 1.313988800287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51666353e-01 6.89245096e-01 -1.98218765e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014349280 -0.002449906 -0.028773307 -0.001848299 0.029211608 0.010161692 -0.012609084 -0.031378070 0.061930221 -0.034919314 -0.052959888 -0.028610458 -0.003303102 0.002510803 0.002245603 -0.000658684 -0.002719724 0.001766335 0.000894106 -0.002914073 0.001823462 -0.013279983 0.008680885 -0.009756266 0.017594668 0.000407429 0.005053751 -0.003805729 -0.007895656 0.007122228 -0.001068205 0.000160525 -0.005455911 0.000981497 -0.000348530 0.000041040 0.008416281 0.019150861 -0.045586803 0.021974430 0.040909923 0.017636546 0.005278981 0.000732525 -0.003469968 -0.001100742 0.002466200 -0.000273736 -0.000807773 0.000095724 -0.001580648 0.001428738 0.001168900 0.001219958 0.002224195 0.002117662 -0.000137218 0.000919799 -0.004876789 0.005916797 0.008258525 0.000300632 0.004503874 -0.005038297 -0.004363758 -0.003599405 -0.004669859 -0.002047066 0.000246173 0.001761749 -0.000031774 -0.000902650 -0.005850755 0.001023585 -0.002514098 0.002532291 0.007041254 0.004627755 -0.000351345 0.002292275 0.000357372 0.000049041 -0.002008348 -0.000072896 -0.000680859 -0.001029530 0.000322061 -0.001054686 0.001176240 0.000233414 0.005012513 0.000872702 -0.004633261 -0.000310987 0.005569262 0.003973129 0.001129421 -0.005630680 0.003504422 -0.002069873 -0.000892883 0.004441031 0.000622062 -0.004342320 -0.001760240 0.061930221 0.013206256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -731.169692014667 -731.169732847072 -0.000040832405 -731.169996479028 -0.000263631956 -731.169994524794 0.000001954234 -731.169997039815 -0.000002515021 -731.169997047118 -0.000000007303 -731.169997091034 -0.000000043915 -731.169997093458 -0.000000002424 -731.169997093528 -0.000000000070 -731.169997093584 -0.000000000055 -731.169997093604 -0.000000000020 -731.169997094 11 7.275915719946e+02 -3.797784610974e+03 1.294284502875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817173 -18.808830 -18.776377 -18.767530 -10.047535 -10.038893 -9.930180 -9.922738 -9.911362 -9.892109 -9.890488 -9.889276 -9.888251 -9.879761 -9.875599 -1.024416 -1.015493 -0.943625 -0.934719 -0.767909 -0.719394 -0.689723 -0.674861 -0.648543 -0.604477 -0.574953 -0.551785 -0.540758 -0.514151 -0.481350 -0.454759 -0.444205 -0.438046 -0.425471 -0.423538 -0.410726 -0.408097 -0.385526 -0.379751 -0.377372 -0.366202 -0.361003 -0.348244 -0.341966 -0.333173 -0.329308 -0.323228 -0.315585 -0.309540 -0.303144 -0.292034 -0.286128 -0.283378 -0.279858 -0.276559 -0.273096 -0.266161 -0.240014 -0.229379 -0.060578 -0.051715 0.032271 0.039316 0.070267 0.082822 0.094301 0.099288 0.110701 0.115958 0.122158 0.124952 0.129069 0.132813 0.143708 0.148447 0.152275 0.157190 0.164283 0.173563 0.177398 0.181365 0.182579 0.184546 0.193548 0.202613 0.205239 0.217622 0.219784 0.226165 0.233327 0.233585 0.243374 0.249443 0.259461 0.271668 0.276016 0.278593 0.286563 0.294073 0.311117 0.318410 0.322407 0.331508 0.340086 0.353989 0.373686 0.379958 0.387842 0.391099 0.399961 0.407518 0.409590 0.424264 0.441301 0.447199 0.467129 0.482186 0.489355 0.492630 0.501103 0.513199 0.518761 0.539564 0.550272 0.570227 0.591446 0.595357 0.612506 0.615799 0.656687 0.674468 0.694989 0.736183 0.743564 0.766218 0.805465 0.815953 0.825980 0.849772 0.859785 0.868510 0.882356 0.901577 0.905833 0.919388 0.956665 0.966693 0.991573 0.998882 1.009001 1.016771 1.030430 1.061738 1.079196 1.084149 1.093538 1.123256 1.138545 1.162089 1.173311 1.182490 1.194927 1.207315 1.227277 1.234585 1.293321 1.314880 1.362338 1.390872 1.410940 1.520334 1.562136 1.581004 1.705028 1.731619 22.363048 22.431818 22.503884 22.567606 22.609082 22.652208 22.654541 22.659571 22.677947 22.685001 22.700824 41.446209 41.456414 41.530869 41.545577 29.116004 29.116086 29.116949 29.116933 15.957605 15.957696 15.960887 15.954927 15.954651 15.957748 15.956961 15.958899 15.958096 15.957702 15.955746 2.508278 2.507043 2.857335 2.858293 1.361290 1.342034 1.558707 1.419405 1.458441 1.390640 1.701782 1.867137 1.431116 1.197514 1.579192 1.544637 1.562703 1.092393 1.335769 1.951067 1.310129 1.945962 1.328718 1.271424 1.195172 1.277865 1.388303 1.559271 1.940362 1.835975 1.435469 1.144544 1.169591 1.361472 1.296196 1.262023 1.287340 2.376551 1.282834 1.440833 1.863647 1.536283 2.359770 2.404388 2.253528 2.265494 1.576445 1.556891 1.222748 0.999601 1.026761 1.109653 1.286268 1.586210 1.385568 1.497539 1.245920 1.765806 1.412251 1.199569 1.488326 1.216200 1.392250 1.233559 1.057345 1.341093 1.163219 1.184885 1.441760 1.500222 1.314840 1.490505 1.516598 1.459837 1.467233 1.266356 1.475767 1.445072 1.498850 1.347294 1.445302 1.411600 1.745275 1.567172 1.440866 1.595258 1.974084 1.524928 1.870311 1.798005 1.637938 1.776062 1.799735 1.382049 1.699465 2.343617 2.691429 2.195097 1.859813 2.215379 2.349556 2.815389 2.648270 1.988633 2.265602 2.407962 2.365629 1.950926 2.064762 1.966215 1.900051 2.081368 2.674764 2.567514 2.416015 2.490343 2.444704 2.459755 2.784546 2.575194 2.722293 2.469515 2.707463 2.657274 2.927314 3.002694 2.819851 3.012032 2.952728 2.942976 3.055230 2.946561 2.971506 2.879124 2.768496 2.660538 2.930990 2.727868 2.883296 2.580643 2.684978 2.733576 2.659101 2.823420 2.673529 2.654848 2.687172 2.651622 2.742553 2.624582 2.777337 2.801853 2.751443 2.880028 3.000111 2.941572 4.853041 4.841515 5.222861 5.233619 57.407025 57.400231 57.414699 57.409394 57.406490 57.392284 57.397341 57.396350 57.389896 57.380885 57.373582 105.854719 105.854373 105.841641 105.840864 7.275915719946D+02 PT3462.700S Wed Dec 6 00:03:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.427418 -0.419718 -0.212593 -0.213367 0.384659 -0.483053 -0.398178 -0.575121 -0.565738 -0.787617 -0.363106 -0.361980 0.165004 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13239 0.85935 0.95482 0.89479 1.24536 1.04464 1.14943 0.49245 0.26279 0.38514 1.13238 0.85935 0.95478 0.89401 1.08878 1.09951 1.25263 0.30051 0.33307 0.50226 1.13253 0.85916 0.97539 0.85769 1.03891 1.22992 1.10931 0.36624 0.39234 0.28114 1.13253 0.85916 0.97553 0.85836 1.17557 1.17246 1.02960 0.32269 0.34336 0.37279 1.17441 0.81400 0.72287 0.51010 0.87162 0.82560 0.85458 -0.03449 -0.04140 -0.08176 1.17430 0.81413 0.71896 0.67812 0.84636 0.93105 0.87892 0.04989 0.22026 0.14197 1.17429 0.81419 0.72177 0.63174 0.86456 0.91256 0.88043 0.06051 0.19788 0.14238 1.17421 0.81411 0.72163 0.69552 0.94255 0.84204 0.91402 0.23835 0.08246 0.15750 1.17425 0.81408 0.72452 0.67858 0.84501 0.91299 0.92818 0.10812 0.14246 0.23904 1.17423 0.81425 0.71994 0.73849 0.91300 0.93146 0.87058 0.21542 0.23114 0.16048 1.17431 0.81422 0.72378 0.62061 0.85647 0.91590 0.87785 0.04212 0.19612 0.12761 1.17431 0.81428 0.72407 0.60902 0.85549 0.91542 0.87858 0.04757 0.19257 0.14805 1.17473 0.81387 0.81101 0.25672 0.72549 0.88509 0.79542 0.18190 0.12538 0.05816 1.17473 0.81387 0.81050 0.25533 0.91382 0.78266 0.70996 0.13270 0.05237 0.18083 1.17426 0.81436 0.72498 0.68460 0.87306 0.91648 0.90975 0.14985 0.23303 0.21597 0.51347 0.29940 0.51119 0.24667 0.51535 0.28020 0.51616 0.28762 0.50846 0.24087 0.49862 0.19207 0.50636 0.23089 0.50596 0.23563 0.50744 0.23097 0.51019 0.25304 0.51102 0.28905 0.51339 0.29988 0.51298 0.29222 0.51404 0.28949 0.51418 0.29260 0.51130 0.27270 0.51094 0.27903 0.51084 0.27746 0.47352 0.15202 0.47257 0.14944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.421153 -0.417287 -0.242634 -0.242056 0.384462 -0.453959 -0.400309 -0.582394 -0.567235 -0.768998 -0.349007 -0.359342 0.172232 0.173220 -0.696349 0.187138 0.242141 0.204449 0.196225 0.250673 0.309303 0.262747 0.258417 0.261594 0.236774 0.199933 0.186730 0.194804 0.196473 0.193220 0.216008 0.210030 0.211705 0.374456 0.377989 0.00000 2.79292137e-01 6.59407831e-01 -3.54235307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7099 1.6760 -0.9004 2.0307 -92.4418 -88.1944 -95.1081 -6.5071 -0.7491 3.8348 -0.5270 3.7204 -3.1933 -6.5071 -0.7491 3.8348 -55.9761 -43.9697 -9.2816 -26.6454 30.0326 -7.4980 -12.4818 9.2798 -30.4551 9.5522 -4036.3436 -1417.3894 -555.3179 -191.0509 63.3491 -35.7140 88.2259 58.7206 -21.7092 -813.5589 -765.0765 -361.7136 -42.8567 37.9401 -9.9116 0 -731.1699971 3.458E-9 2.032E-5 -0.3918447,2.766005,-2.3741603,-4.8379063,-0.5569331,2.8510827 C01 [X(C11H20O4)] 0.2792921 0.6594078 -0.3542353 @ 0.000008172 0.000012459 0.000035103 0.000004979 -0.000033908 -0.000005913 0.000036878 -0.000014099 0.000052372 -0.000016304 -0.000065202 -0.000033534 -0.000012049 0.000014251 0.000000655 0.000010171 0.000010507 -0.000000009 0.000007088 0.000002417 0.000012497 0.000048860 0.000015904 0.000032657 -0.000021532 -0.000019055 -0.000005348 0.000004679 0.000010426 -0.000011377 0.000006986 0.000000167 -0.000004250 -0.000005246 -0.000008632 0.000005371 -0.000069288 -0.000018096 -0.000083022 0.000024016 0.000083499 0.000050311 0.000004470 0.000004413 0.000001807 0.000005749 0.000002914 -0.000003533 -0.000003286 0.000008745 0.000000901 -0.000003081 -0.000006129 -0.000003327 0.000011600 -0.000006949 -0.000002999 -0.000006570 -0.000004532 0.000003230 -0.000012499 -0.000010732 -0.000013792 0.000003222 0.000007653 -0.000009153 -0.000005871 -0.000012474 -0.000013213 -0.000000900 0.000008200 0.000000391 -0.000014521 0.000009548 -0.000004641 -0.000007076 0.000015213 -0.000004548 -0.000002039 0.000003674 0.000000522 -0.000001983 0.000003866 0.000002072 0.000002921 -0.000002642 -0.000000545 -0.000001980 -0.000001354 0.000000099 0.000002385 -0.000006805 -0.000001186 -0.000000554 0.000004423 -0.000001019 -0.000002051 -0.000001449 0.000007530 -0.000003321 -0.000003906 0.000011433 0.000007975 -0.000002312 -0.000015544 196.11529999999993 AuxInfo=1/0/N:15,10,12,11,7,6,8,9,13,14,5,1,3,2,4/E:(7,8)(9,10)(12,14)(13,15)/CRV:9.3,10.3,13.1,15.1/rA:35OOO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s11;s1s3s8;s2s4s9;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000220362 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,10,12,11,7,6,8,9,13,14,5,1,3,2,4/E:(7,8)(9,10)(12,14)(13,15)/CRV:9.3,10.3,13.1,15.1/rA:35OOO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s11;s1s3s8;s2s4s9;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1397.inp" -scrdir="/scratch/" chk=000220362-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 000220362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000045 0.023003 0.007850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.242758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.7385383856 190 440 190 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,10,12,11,7,6,8,9,13,14,5,1,3,2,4/E:(7,8)(9,10)(12,14)(13,15)/CRV:9.3,10.3,13.1,15.1/rA:35OOO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s11;s1s3s8;s2s4s9;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.724089 0.000000 2.313961 6.662077 0.000000 5.059056 2.313482 5.150412 0.000000 3.799878 3.809074 3.046673 3.054644 0.000000 4.231444 4.896064 3.199433 4.570870 1.565337 0.000000 4.304309 5.430557 3.945119 5.312351 2.655860 1.546847 0.000000 2.396975 4.455405 2.499623 3.056859 1.558916 2.585805 3.118655 0.000000 4.886480 2.399402 4.562987 2.500417 1.559414 2.526381 3.160984 2.531333 0.000000 4.528966 4.219871 3.162365 3.249806 1.553760 2.528156 3.966427 2.561678 2.543345 0.000000 5.397570 6.745090 4.806046 6.804733 4.008389 2.565885 1.546642 4.561225 4.537392 5.084447 0.000000 6.028829 7.624588 5.910176 7.786313 5.236984 3.955004 2.582891 5.530075 5.576293 6.474418 1.545530 0.000000 1.407956 5.939477 1.252160 4.376221 2.609010 3.079558 3.565011 1.514043 3.927823 3.187233 4.712355 5.659726 0.000000 5.386626 1.404666 5.309439 1.252539 2.620620 3.937660 4.603240 3.110540 1.517970 3.088970 6.032471 7.005512 4.573037 0.000000 7.321314 8.983380 7.005556 9.234827 6.559773 5.141496 3.961505 6.947880 6.948125 7.655124 2.575815 1.544034 6.939238 8.417296 0.000000 5.324657 4.841819 4.108976 4.934403 2.177518 1.110446 2.175438 3.524939 2.700586 2.742111 2.772239 4.227641 4.119764 4.122930 5.235638 0.000000 4.022022 5.827230 2.521604 5.204690 2.174803 1.106596 2.171054 2.877881 3.475297 2.668428 2.783798 4.219427 2.811471 4.761278 5.238557 1.773410 0.000000 3.435756 5.839620 3.547839 5.371619 2.924940 2.191681 1.109030 2.792804 3.599054 4.295190 2.171356 2.790520 2.991553 4.870080 4.232984 3.099007 2.526627 0.000000 4.883412 4.834182 4.811449 5.089073 2.920387 2.201929 1.109950 3.439496 2.838874 4.345072 2.171588 2.805497 4.237871 4.226426 4.240823 2.557686 3.102249 1.777302 0.000000 2.457848 4.512524 3.264842 3.395564 2.214016 2.930030 2.898775 1.105477 2.698515 3.523940 4.382313 5.079173 2.123784 3.313790 6.574968 3.890253 3.404691 2.376618 3.002848 0.000000 2.764124 4.184886 3.072078 2.323395 2.182356 3.531148 4.168978 1.108075 2.803427 2.734842 5.641245 6.597790 2.126018 2.799533 8.035993 4.341060 3.827899 3.862948 4.353889 1.762002 0.000000 5.837307 2.479978 5.212229 3.256766 2.193345 2.700652 3.427861 3.496359 1.106232 2.807140 4.551298 5.664058 4.769055 2.127586 6.900510 2.401565 3.678543 4.138677 3.050626 3.717504 3.821844 0.000000 4.882912 2.727506 4.959189 3.080679 2.208093 2.783431 2.825107 2.768998 1.109110 3.515471 4.218782 4.995269 4.159559 2.118200 6.432273 3.075062 3.819121 3.179511 2.195306 2.474180 3.181475 1.764846 0.000000 4.268823 5.306635 2.458456 4.128548 2.192694 2.759065 4.203871 2.829137 3.506772 1.102536 5.153137 6.575606 2.886932 4.119827 7.660830 3.101627 2.432832 4.410234 4.820498 3.875552 3.101278 3.797877 4.366562 0.000000 4.736132 3.931104 3.666440 2.583903 2.209741 3.508876 4.834488 2.802249 2.821574 1.104167 6.072257 7.397228 3.537417 2.781473 8.647207 3.758139 3.702817 5.050729 5.089787 3.773599 2.515146 3.216837 3.838682 1.789154 0.000000 5.562345 4.223178 4.062777 3.802056 2.199083 2.762431 4.252361 3.525855 2.769648 1.106685 5.180431 6.635590 4.198124 3.385879 7.702835 2.510798 2.988703 4.821097 4.549395 4.375204 3.750634 2.577744 3.792663 1.790036 1.792305 0.000000 6.291668 6.678502 5.463546 7.032497 4.276586 2.801228 2.182150 5.143866 4.617447 5.189587 1.110261 2.180462 5.450979 6.131900 2.801378 2.546446 3.126987 3.089728 2.522237 5.063448 6.168436 4.361457 4.394575 5.347307 6.210348 5.046728 0.000000 5.247644 7.432194 4.378503 7.231942 4.267262 2.776878 2.180009 4.729735 5.111879 5.129177 1.109910 2.180328 4.542870 6.584567 2.805621 3.069680 2.534325 2.532535 3.088642 4.719323 5.825790 5.170244 4.957824 4.959543 6.161641 5.271592 1.775589 0.000000 5.430392 7.915497 5.634730 7.816103 5.366365 4.238547 2.810242 5.340990 5.828435 6.664817 2.177890 1.109266 5.302107 7.175290 2.181454 4.759995 4.398871 2.559992 3.135634 4.793039 6.395942 6.113819 5.201510 6.691114 7.523930 6.998367 3.093876 2.531536 0.000000 6.439553 7.207426 6.511541 7.626428 5.370443 4.253085 2.808530 5.705890 5.395608 6.709550 2.179429 1.109487 6.094128 6.757129 2.181698 4.440822 4.764780 3.107036 2.573895 5.125568 6.704085 5.444068 4.661833 6.982243 7.561165 6.829853 2.537503 3.094818 1.774755 0.000000 7.918962 9.676986 7.847791 9.969674 7.428213 6.084028 4.780668 7.696269 7.731833 8.609856 3.538990 2.203971 7.692544 9.156447 1.105543 6.231862 6.225987 4.917553 4.930941 7.203766 8.767282 7.731667 7.104303 8.642043 9.566747 8.700997 3.818624 3.821009 2.528699 2.529051 0.000000 8.032413 8.963338 7.509976 9.437073 6.765225 5.303725 4.284559 7.377598 7.034724 7.767281 2.844007 2.198568 7.495186 8.521401 1.106420 5.162631 5.471590 4.799074 4.459285 7.076401 8.448208 6.812132 6.578047 7.835992 8.785410 7.656768 2.616583 3.170584 3.108242 2.548242 1.787007 0.000000 7.242760 9.544734 6.758363 9.591191 6.761253 5.291337 4.285033 7.096670 7.373253 7.727739 2.842282 2.198094 6.861974 8.857943 1.106369 5.440666 5.153454 4.461611 4.806884 6.837178 8.203562 7.360969 6.972573 7.575449 8.752468 7.807715 3.161682 2.619410 2.547566 3.108149 1.787057 1.785634 0.000000 0.996264 7.658879 2.372954 5.938288 4.548874 4.819380 4.912123 3.263856 5.762474 5.108823 5.812889 6.418238 1.969019 6.300969 7.583469 5.899567 4.402667 4.027782 5.616877 3.420910 3.622255 6.661845 5.803722 4.652847 5.351594 6.128591 6.740856 5.486513 5.755840 6.957294 8.171376 8.345108 7.366369 0.000000 7.190814 0.996422 7.244239 2.377794 4.560927 5.775075 6.337843 5.026889 3.268972 4.824044 7.695110 8.556729 6.488490 1.969532 9.940724 5.769123 6.654861 6.664567 5.757017 5.101022 4.557472 3.436397 3.598289 5.886774 4.329927 4.883494 7.662293 8.359351 8.795126 8.130088 10.615442 9.944683 10.497941 8.124798 0.000000 C11H20O4 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 0 196.11529999999993 AuxInfo=1/0/N:15,10,12,11,7,6,8,9,13,14,5,1,3,2,4/E:(7,8)(9,10)(12,14)(13,15)/CRV:9.3,10.3,13.1,15.1/rA:35OOO1O1CCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s11;s1s3s8;s2s4s9;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6314376 0.3062448 0.2370803 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7697 LenP2D= 25093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.69D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -730.703122419557 -730.855424138628 -0.152301719071 -730.945958681898 -0.090534543270 -730.127283365077 0.818675316820 -731.100392062335 -0.973108697258 -731.153942472428 -0.053550410093 -731.169266836031 -0.015324363602 -731.169627588820 -0.000360752790 -731.169642649616 -0.000015060795 -731.170009115023 -0.000366465407 -731.170009225770 -0.000000110747 -731.170009439287 -0.000000213517 -731.170009487799 -0.000000048512 -731.170009510036 -0.000000022236 -731.170009510933 -0.000000000898 -731.170009510967 -0.000000000034 -731.170009510976 -0.000000000009 -731.170009511 17 7.275915748583e+02 -3.797784676538e+03 1.294284553784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123628. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.73D-15 1.00D-09 XBig12= 1.41D+02 5.25D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.73D-15 1.00D-09 XBig12= 4.36D+01 2.09D+00. 105 vectors produced by pass 2 Test12= 7.73D-15 1.00D-09 XBig12= 9.08D-02 3.07D-02. 105 vectors produced by pass 3 Test12= 7.73D-15 1.00D-09 XBig12= 4.86D-05 8.30D-04. 49 vectors produced by pass 4 Test12= 7.73D-15 1.00D-09 XBig12= 3.79D-09 6.84D-06. 4 vectors produced by pass 5 Test12= 7.73D-15 1.00D-09 XBig12= 3.49D-13 6.85D-08. 1 vectors produced by pass 6 Test12= 7.73D-15 1.00D-09 XBig12= 1.62D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.495 -5.599 132.767 -1.644 -1.116 113.159 200.046 -1.727 227.028 -11.587 -0.676 208.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2033S Wed Dec 6 00:11:50 2017 -18.81718 -18.80883 -18.77638 -18.76753 -10.04754 -10.03889 -9.93018 -9.92274 -9.91136 -9.89211 -9.89048 -9.88927 -9.88825 -9.87976 -9.87560 -1.02442 -1.01549 -0.94363 -0.93472 -0.76791 -0.71939 -0.68972 -0.67486 -0.64854 -0.60448 -0.57495 -0.55179 -0.54076 -0.51415 -0.48135 -0.45476 -0.44421 -0.43805 -0.42547 -0.42354 -0.41073 -0.40810 -0.38552 -0.37975 -0.37737 -0.36620 -0.36100 -0.34824 -0.34197 -0.33317 -0.32931 -0.32323 -0.31558 -0.30954 -0.30314 -0.29203 -0.28613 -0.28338 -0.27986 -0.27656 -0.27310 -0.26616 -0.24002 -0.22938 -0.06058 -0.05172 0.03227 0.03931 0.07027 0.08283 0.09430 0.09929 0.11070 0.11596 0.12216 0.12496 0.12907 0.13282 0.14371 0.14845 0.15228 0.15720 0.16428 0.17357 0.17740 0.18136 0.18258 0.18455 0.19355 0.20262 0.20524 0.21763 0.21979 0.22617 0.23333 0.23359 0.24338 0.24944 0.25946 0.27168 0.27602 0.27859 0.28656 0.29408 0.31112 0.31842 0.32241 0.33151 0.34009 0.35399 0.37368 0.37996 0.38784 0.39110 0.39996 0.40752 0.40959 0.42427 0.44130 0.44720 0.46712 0.48219 0.48936 0.49262 0.50111 0.51320 0.51876 0.53956 0.55025 0.57023 0.59146 0.59537 0.61251 0.61580 0.65669 0.67447 0.69500 0.73619 0.74356 0.76622 0.80547 0.81596 0.82599 0.84977 0.85979 0.86851 0.88236 0.90158 0.90583 0.91939 0.95667 0.96669 0.99157 0.99889 1.00900 1.01677 1.03043 1.06173 1.07919 1.08415 1.09354 1.12326 1.13855 1.16208 1.17331 1.18249 1.19493 1.20732 1.22728 1.23459 1.29332 1.31487 1.36234 1.39087 1.41093 1.52034 1.56214 1.58100 1.70502 1.73161 22.36305 22.43182 22.50389 22.56761 22.60908 22.65221 22.65454 22.65957 22.67795 22.68500 22.70083 41.44621 41.45641 41.53087 41.54558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.421161 -0.417291 -0.242613 -0.242044 0.384366 -0.454043 -0.400231 -0.582224 -0.567297 -0.768918 -0.349001 -0.359323 0.172159 0.173243 -0.696347 0.187129 0.242171 0.204421 0.196220 0.250644 0.309301 0.262758 0.258434 0.261576 0.236762 0.199921 0.186724 0.194803 0.196461 0.193214 0.216004 0.210024 0.211703 0.374466 0.377990 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.046695 -0.039302 -0.242613 -0.242044 0.384366 -0.024744 0.000411 -0.022280 -0.046105 -0.070659 0.032526 0.030352 0.172159 0.173243 -0.058616 0.00000 -2.61390808e-01 -6.61666370e-01 -3.63606818e-01 1.46495279e+02 -5.59918547e+00 1.32767453e+02 -1.64414613e+00 -1.11563357e+00 1.13159319e+02 -0.0002 0.0002 0.0007 2.8259 8.5106 10.2548 23.4464 27.9753 37.8689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1659 27.9145 37.8337 58.3523 68.6417 85.8538 101.8665 121.0829 132.8257 152.1014 194.2432 214.3631 226.1539 241.8929 267.7959 278.1382 306.6466 326.6515 345.4933 392.1406 464.9672 481.8447 509.6139 512.5590 522.5219 594.8687 642.8727 654.2442 655.7225 725.9681 749.0871 775.1028 830.8634 857.6489 868.5753 886.5554 908.0798 913.5085 943.1147 954.3344 980.8962 1014.8717 1043.3841 1050.8233 1063.2118 1076.5171 1083.3587 1103.0306 1124.7083 1166.4349 1185.4480 1208.9727 1230.5461 1243.3069 1251.2303 1264.6251 1274.5458 1287.1245 1295.0644 1311.6225 1316.9880 1352.3921 1353.1795 1357.0106 1364.6396 1388.6002 1395.4574 1429.0996 1444.7578 1464.4844 1465.1147 1472.4987 1475.7844 1478.6332 1482.9406 1489.5845 1497.6530 1658.7457 1663.2384 2954.1312 2957.4664 2965.7315 2969.7734 2972.6288 2982.8488 2985.2506 2992.2581 2993.6691 3007.7790 3029.2504 3045.4234 3046.6054 3049.3162 3069.1155 3071.7512 3075.9811 3102.3957 3506.4001 3506.6246 6.4933 7.7478 5.1543 1.9753 3.3524 3.9594 3.1962 2.3721 2.2503 3.1018 4.9907 2.1597 1.3364 1.1352 3.6059 3.6612 2.5731 3.0983 3.1392 2.5858 2.5255 2.5316 2.3350 2.6393 2.6486 3.4726 2.3161 1.4643 1.8197 1.0761 1.2248 3.1520 1.3993 3.1523 2.8645 2.0826 1.9044 2.9073 1.7350 1.7564 1.4784 3.6845 2.3534 2.0913 2.5174 2.4405 1.3470 2.1350 2.1540 1.7026 2.0082 1.4761 1.3661 1.3354 1.5889 1.6048 1.7122 1.2048 1.1203 1.3569 1.3446 1.8089 1.5533 1.7035 1.6177 1.2167 1.2173 1.0906 1.0835 1.0724 1.0730 1.0650 1.0432 1.0629 1.0756 1.0913 1.0569 7.6574 7.6854 1.0588 1.0597 1.0624 1.0618 1.0363 1.0407 1.0598 1.0884 1.0684 1.0994 1.1018 1.0977 1.0994 1.0965 1.1006 1.0994 1.0977 1.0994 1.0639 1.0638 0.0021 0.0036 0.0043 0.0040 0.0093 0.0172 0.0195 0.0205 0.0234 0.0423 0.1109 0.0585 0.0403 0.0391 0.1524 0.1669 0.1426 0.1948 0.2208 0.2343 0.3217 0.3463 0.3573 0.4085 0.4261 0.7240 0.5640 0.3693 0.4610 0.3341 0.4049 1.1157 0.5691 1.3662 1.2732 0.9644 0.9252 1.4295 0.9093 0.9425 0.8381 2.2359 1.5095 1.3606 1.6766 1.6663 0.9315 1.5304 1.6053 1.3648 1.6627 1.2712 1.2188 1.2162 1.4656 1.5121 1.6387 1.1760 1.1070 1.3754 1.3741 1.9493 1.6757 1.8483 1.7749 1.3822 1.3966 1.3123 1.3325 1.3551 1.3571 1.3606 1.3387 1.3692 1.3936 1.4266 1.3967 12.4134 12.5264 5.4441 5.4612 5.5058 5.5173 5.3954 5.4556 5.5646 5.7418 5.6412 5.8598 5.9572 5.9984 6.0121 6.0069 6.1081 6.1117 6.1195 6.2344 7.7065 7.7073 0.4522 0.3625 0.7221 0.3469 0.3002 0.7675 0.9241 0.1723 0.1357 1.4708 1.4920 0.7389 0.1950 0.0631 0.7491 0.7852 1.0595 5.4989 2.4858 1.0897 1.0788 12.2055 37.4287 49.5588 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