Gaussian 09 GINC-KIMIK2033 CBGUSER 000251832 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.13489999999985 0 1 AuxInfo=1/0/N:19,20,10,11,17,18,15,16,8,9,12,13,14,5,6,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:38OOOOO1O1O1CCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s9;s3s5s8;s4s6s9;s1s2s7;s3;s4;s15;s16;s17;s18;s8;s9;s10;s10;s10;s11;s11;s11;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17696.inp" -scrdir="/scratch/" chk=000251832.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 000251832 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 15 15 15 16 16 16 17 17 18 18 19 19 20 20 8 14 9 14 12 15 13 16 12 13 14 10 12 21 11 13 22 23 24 25 26 27 28 17 29 30 18 31 32 19 33 20 34 35 36 37 38 1.4665 1.3743 1.4724 1.3707 1.3771 1.4624 1.3715 1.4635 1.2013 1.2024 1.2071 1.5128 1.5347 1.1176 1.5102 1.5396 1.1193 1.0992 1.101 1.102 1.099 1.0984 1.104 1.4961 1.1086 1.1074 1.4957 1.1085 1.1079 1.3301 1.0925 1.3301 1.0927 1.0817 1.0808 1.0815 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 12 13 1 1 1 10 10 12 2 2 2 11 11 13 8 8 8 23 23 24 9 9 9 26 26 27 3 3 5 4 4 6 1 1 2 3 3 3 17 17 29 4 4 4 18 18 31 15 15 19 16 16 20 17 17 35 18 18 37 1 2 3 4 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 14 15 16 10 12 21 12 21 21 11 13 22 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 8 8 6 9 9 2 7 7 17 29 30 29 30 30 18 31 32 31 32 32 19 33 33 20 34 34 35 36 36 37 38 38 115.329 115.4036 117.9516 118.2933 103.3086 107.3241 109.79 112.1185 113.8776 110.0176 105.6665 103.7276 110.2444 111.5437 113.7584 111.2687 111.3912 111.0353 111.5136 108.1809 106.5315 107.9911 111.3343 111.7959 111.3376 108.0136 106.8849 107.2353 123.0779 106.9058 129.9976 123.547 106.8156 129.6318 105.7456 126.6497 127.5362 108.7283 109.4922 101.6151 112.599 113.2658 110.5243 108.3936 101.6975 109.5706 112.9832 113.1084 110.4238 122.879 114.5183 122.6028 122.9096 114.4553 122.6328 122.9766 124.1863 112.8365 123.0053 124.1225 112.872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 14 14 14 9 9 15 15 12 12 12 16 16 13 13 13 1 1 1 12 12 12 21 21 21 1 1 10 10 21 21 2 2 2 13 13 13 22 22 22 2 2 11 11 22 22 3 3 29 29 30 30 4 4 31 31 32 32 15 15 33 33 16 16 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 14 14 9 9 9 14 14 12 12 15 15 15 13 13 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 10 12 21 2 7 11 13 22 1 7 5 8 17 29 30 6 9 18 31 32 23 24 25 23 24 25 23 24 25 3 5 3 5 3 5 26 27 28 26 27 28 26 27 28 4 6 4 6 4 6 19 33 19 33 19 33 20 34 20 34 20 34 35 36 35 36 37 38 37 38 -156.1885 85.1857 -34.3734 -177.6838 5.154 127.8604 -114.6812 4.5339 174.8028 -8.0684 1.704 -179.7235 95.2399 -28.1572 -145.0583 2.331 -178.4603 -99.4766 141.2446 24.3843 70.349 -169.0091 -48.5252 -174.409 -53.767 66.7168 -48.6763 71.9656 -167.5505 178.1962 -3.3652 65.424 -116.1374 -62.3904 116.0482 -62.6553 176.4315 56.5105 -174.7227 64.3641 -55.5569 58.416 -62.4972 177.5818 99.3376 -81.5187 -147.3778 31.766 -19.1731 159.9706 172.9656 -7.0111 -65.5171 114.5062 60.8066 -119.1701 178.9007 -1.637 -69.1912 110.2711 57.1859 -123.3518 179.8309 0.1038 -0.1943 -179.9213 179.5367 -0.6383 0.1179 179.9429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10051 LenP2D= 30947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.51D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00204 0.00265 0.00364 0.00487 0.00688 0.00698 0.00956 0.01314 0.01470 0.01740 0.01848 0.02113 0.02509 0.02979 0.03016 0.03022 0.03183 0.03573 0.04028 0.04254 0.04979 0.05280 0.05707 0.05797 0.05819 0.05861 0.05883 0.05961 0.05990 0.06334 0.06505 0.06955 0.07177 0.07976 0.08223 0.11607 0.11743 0.13421 0.13953 0.14114 0.14655 0.15783 0.15934 0.15979 0.15988 0.15999 0.16013 0.16021 0.16036 0.16070 0.16117 0.16285 0.18138 0.19732 0.20062 0.20476 0.22099 0.22190 0.22471 0.22838 0.23956 0.24781 0.24911 0.25151 0.25462 0.25923 0.26360 0.27509 0.27524 0.28933 0.29734 0.31081 0.31201 0.31734 0.31932 0.31952 0.32714 0.32765 0.32835 0.32887 0.33106 0.33218 0.33450 0.33584 0.33763 0.33799 0.33885 0.33947 0.34519 0.34638 0.34941 0.35790 0.35816 0.35885 0.35940 0.36351 0.37422 0.49518 0.49960 0.50470 0.52498 0.59364 0.59493 0.68233 0.87988 1.01809 1.04457 RFO step: Lambda=-2.63443348D-08. 1 2 0.00150275 0.00000078 0.00000034 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 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 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 2.80127 2.62033 2.81180 2.60794 2.62662 2.85217 2.60803 2.84867 2.35800 2.36415 2.36373 2.89786 2.90905 2.08752 2.89636 2.91028 2.08899 2.08313 2.08384 2.08409 2.08324 2.08403 2.08399 2.84653 2.08871 2.07945 2.84849 2.08418 2.08572 2.56239 2.07458 2.56185 2.07462 2.07016 2.07376 2.07085 2.07314 1.99902 2.00228 2.02875 2.04896 1.84880 1.93023 1.90738 1.94833 1.94981 1.87958 1.85377 1.96033 1.90319 1.94423 1.94682 1.85672 1.91440 1.91637 1.92810 1.90350 1.89483 1.90631 1.91881 1.91063 1.92986 1.90349 1.89659 1.90416 2.17450 1.88931 2.21892 2.19243 1.95845 2.13144 1.87589 2.19597 2.21076 1.94151 1.87186 1.80614 1.94586 1.95956 1.93234 1.91301 1.79029 1.90412 1.95463 1.95958 1.93423 2.15440 2.02426 2.10428 2.14688 2.01614 2.12014 2.12121 2.12451 2.03744 2.11869 2.12610 2.03837 -3.00351 1.16582 -0.90042 3.09299 -0.01442 2.91063 -1.24309 0.81050 3.02948 -0.14667 -0.01069 -3.12184 1.43227 -0.69975 -2.74330 -0.12148 3.06425 -1.64302 2.56098 0.50916 1.04391 3.13540 -1.04419 -3.13716 -1.04566 1.05793 -1.03137 1.06012 -3.11947 -2.85457 0.31845 1.37487 -1.73529 -0.77147 2.40155 -1.06176 3.13077 1.03243 3.08174 0.99109 -1.10726 1.00986 -1.08079 3.10405 -0.22027 2.96369 1.85690 -1.24232 -2.30125 0.88270 1.99089 -1.17471 -2.20373 0.91386 -0.02391 3.09368 2.21166 -0.93784 -2.09667 1.03701 0.09254 -3.05697 3.11228 -0.02134 -0.00425 -3.13786 3.11194 -0.03746 -0.02128 3.11250 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 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2.89629 2.91028 2.08901 2.08314 2.08382 2.08409 2.08323 2.08403 2.08399 2.84644 2.08871 2.07944 2.84853 2.08419 2.08572 2.56240 2.07457 2.56184 2.07463 2.07016 2.07376 2.07085 2.07314 1.99907 2.00223 2.02872 2.04895 1.84888 1.93017 1.90747 1.94838 1.94975 1.87950 1.85379 1.96024 1.90314 1.94436 1.94684 1.85670 1.91439 1.91634 1.92811 1.90355 1.89480 1.90632 1.91882 1.91063 1.92988 1.90350 1.89658 1.90413 2.17449 1.88930 2.21896 2.19241 1.95847 2.13144 1.87587 2.19600 2.21076 1.94149 1.87180 1.80611 1.94587 1.95960 1.93241 1.91307 1.79034 1.90418 1.95460 1.95953 1.93416 2.15440 2.02427 2.10427 2.14692 2.01611 2.12012 2.12124 2.12449 2.03742 2.11870 2.12608 2.03838 -3.00220 1.16705 -0.89910 3.09321 -0.01427 2.91002 -1.24357 0.80989 3.02899 -0.14709 -0.01072 -3.12215 1.43278 -0.69921 -2.74279 -0.12138 3.06412 -1.64257 2.56140 0.50962 1.04394 3.13547 -1.04412 -3.13713 -1.04559 1.05800 -1.03146 1.06008 -3.11951 -2.85602 0.31672 1.37334 -1.73711 -0.77290 2.39984 -1.06176 3.13076 1.03244 3.08175 0.99109 -1.10723 1.00981 -1.08085 3.10401 -0.22003 2.96372 1.85720 -1.24224 -2.30088 0.88287 1.99059 -1.17503 -2.20411 0.91346 -0.02417 3.09339 2.21045 -0.93896 -2.09781 1.03597 0.09124 -3.05816 3.11231 -0.02143 -0.00420 -3.13794 3.11205 -0.03731 -0.02128 3.11255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.005879 0.001503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.351153e-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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 15 15 15 16 16 16 17 17 18 18 19 19 20 20 8 14 9 14 12 15 13 16 12 13 14 10 12 21 11 13 22 23 24 25 26 27 28 17 29 30 18 31 32 19 33 20 34 35 36 37 38 1.4824 1.3866 1.4879 1.3801 1.3899 1.5093 1.3801 1.5074 1.2478 1.2511 1.2508 1.5335 1.5394 1.1047 1.5327 1.5401 1.1054 1.1023 1.1027 1.1029 1.1024 1.1028 1.1028 1.5063 1.1053 1.1004 1.5074 1.1029 1.1037 1.356 1.0978 1.3557 1.0978 1.0955 1.0974 1.0958 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 12 13 1 1 1 10 10 12 2 2 2 11 11 13 8 8 8 23 23 24 9 9 9 26 26 27 3 3 5 4 4 6 1 1 2 3 3 3 17 17 29 4 4 4 18 18 31 15 15 19 16 16 20 17 17 35 18 18 37 1 2 3 4 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 14 15 16 10 12 21 12 21 21 11 13 22 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 8 8 6 9 9 2 7 7 17 29 30 29 30 30 18 31 32 31 32 32 19 33 33 20 34 34 35 36 36 37 38 38 114.5355 114.722 116.2389 117.397 105.9286 110.594 109.285 111.6311 111.7157 107.6919 106.2132 112.3188 109.0447 111.3964 111.5447 106.3824 109.6872 109.7999 110.4723 109.0625 108.5658 109.2237 109.9397 109.4713 110.573 109.0619 108.6664 109.1001 124.5896 108.2495 127.1349 125.6171 112.2109 122.1223 107.4806 125.82 126.6671 111.2404 107.25 103.4841 111.4893 112.2748 110.7152 109.6074 102.576 109.0981 111.9923 112.2758 110.8233 123.4381 115.9815 120.5661 123.007 115.5165 121.4749 121.5363 121.7257 116.7366 121.3923 121.8165 116.7898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 8 8 14 14 14 9 9 15 15 12 12 12 16 16 13 13 13 1 1 1 12 12 12 21 21 21 1 1 10 10 21 21 2 2 2 13 13 13 22 22 22 2 2 11 11 22 22 3 3 29 29 30 30 4 4 31 31 32 32 15 15 33 33 16 16 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 8 8 8 14 14 9 9 9 14 14 12 12 15 15 15 13 13 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 10 12 21 2 7 11 13 22 1 7 5 8 17 29 30 6 9 18 31 32 23 24 25 23 24 25 23 24 25 3 5 3 5 3 5 26 27 28 26 27 28 26 27 28 4 6 4 6 4 6 19 33 19 33 19 33 20 34 20 34 20 34 35 36 35 36 37 38 37 -172.0885 66.7964 -51.5904 177.2152 -0.8262 166.7667 -71.2236 46.4381 173.5762 -8.4038 -0.6124 -178.8685 82.0633 -40.0928 -157.1793 -6.9603 175.5685 -94.1379 146.7332 29.1728 59.8114 179.6452 -59.8278 -179.7459 -59.9121 60.6149 -59.0934 60.7405 -178.7325 -163.5549 18.246 78.7741 -99.425 -44.202 137.5989 -60.8345 179.38 59.1539 176.5705 56.7851 -63.4411 57.8606 -61.9249 177.849 -12.6206 169.8067 106.3928 -71.1799 -131.8521 50.5751 114.0696 -67.3061 -126.2642 52.3601 -1.3697 177.2546 126.719 -53.7342 -120.1306 59.4162 5.302 -175.1512 178.3205 -1.2224 -0.2433 -179.7862 178.3011 -2.1464 -1.2194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.13489999999985 AuxInfo=1/0/N:19,20,10,11,17,18,15,16,8,9,12,13,14,5,6,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:38OOOOO1O1O1CCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s9;s3s5s8;s4s6s9;s1s2s7;s3;s4;s15;s16;s17;s18;s8;s9;s10;s10;s10;s11;s11;s11;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.188578 0.000000 3.606782 5.502166 0.000000 4.617525 3.098975 6.681030 0.000000 2.785992 4.087409 2.268323 4.742980 0.000000 4.986545 3.093017 7.815802 2.269172 5.808403 0.000000 2.307839 2.313434 4.286752 3.720857 3.517388 4.876111 0.000000 1.466484 3.553328 2.341139 5.604072 2.483692 6.315567 2.747408 0.000000 3.558772 1.472435 6.565898 2.339448 5.044923 2.485460 2.767629 4.791790 0.000000 2.336792 4.481335 2.904862 6.866289 3.495969 7.233560 4.121145 1.512821 5.864949 0.000000 4.450262 2.376911 7.761289 3.606628 6.379879 2.967256 3.872078 5.753517 1.510196 6.609263 0.000000 2.417931 4.205789 1.377074 5.455009 1.201324 6.457638 3.309574 1.534739 5.302238 2.528332 6.514979 0.000000 4.296862 2.369463 7.013993 1.371479 5.114932 1.202350 3.793413 5.537793 1.539599 6.616865 2.521637 5.692439 0.000000 1.374286 1.370707 4.310115 3.602194 3.240579 4.251608 1.207075 2.400760 2.403862 3.581798 3.456844 3.113098 3.346798 0.000000 4.845393 6.565823 1.462372 7.216375 2.733309 8.515511 5.354763 3.729989 7.520223 4.261769 8.829499 2.433659 7.746735 5.443501 0.000000 5.700098 4.370681 7.365970 1.463533 5.262945 2.745011 5.019926 6.611445 3.732657 7.837291 4.878485 6.188183 2.434267 4.864942 7.655768 0.000000 5.503234 7.337122 2.404545 8.123495 3.441944 9.166476 6.477607 4.454450 8.425021 4.553537 9.685726 3.240515 8.546879 6.342534 1.496109 8.450590 0.000000 6.981880 5.447848 8.657302 2.400123 6.642660 3.489693 5.983430 7.896782 4.485642 9.178818 5.396337 7.525474 3.274497 5.992987 8.918817 1.495722 9.796903 0.000000 6.780020 8.531357 3.668832 9.046815 4.523472 10.141811 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6.015073 11.981472 12.366781 11.580683 4.198846 3.765943 8.656745 9.744738 2.487242 6.667576 0.000000 7.327134 9.142360 3.790536 8.965755 5.289128 10.441812 7.458385 6.011559 9.984422 6.096058 11.411707 4.926845 9.741806 7.855657 2.782038 8.887078 2.146587 7.677975 1.097388 7.955417 6.136984 9.953586 7.060246 5.321699 6.289045 11.733731 12.127567 11.571331 3.610329 2.473047 9.013391 9.818707 3.120257 6.695231 1.867089 0.000000 6.533294 6.430313 5.686731 4.469920 4.482121 4.858643 5.189704 6.532871 6.160229 7.788397 7.461518 5.322330 4.942731 5.843508 5.086194 3.519400 5.803069 2.141589 6.866878 1.095845 6.803954 6.224227 8.645486 8.090550 7.778348 8.319742 7.598712 7.651871 3.981642 5.598332 4.177195 3.762334 5.668311 2.499780 7.537438 7.268773 0.000000 6.935115 6.231338 7.001956 3.913046 5.432920 3.740239 5.535510 7.313767 5.615257 8.614306 6.664508 6.352742 4.168838 6.038538 6.668505 2.775374 7.391335 2.146983 8.546516 1.097057 7.623208 5.785082 9.346133 9.114494 8.539703 7.644813 6.590123 6.803296 5.589770 7.256604 3.554873 2.464241 7.109220 3.126815 9.180193 9.018236 1.867651 0.000000 0.4825738 0.1973378 0.1520809 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= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10591 LenP2D= 32959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.20D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1030.91532892319 -1030.78420509050 0.131123832691 -1031.23779574404 -0.453590653533 -1031.27019678698 -0.032401042945 -1031.40599225163 -0.135795464653 -1031.41419722626 -0.008204974627 -1031.41522771123 -0.001030484966 -1031.41542712021 -0.000199408982 -1031.41543650794 -0.000009387734 -1031.41562406955 -0.000187561606 -1031.41562291555 0.000001154001 -1031.41562454573 -0.000001630185 -1031.41562454320 0.000000002536 -1031.41562456388 -0.000000020686 -1031.41562456550 -0.000000001613 -1031.41562456558 -0.000000000084 -1031.41562456555 0.000000000029 -1031.41562457 17 1.027927082282e+03 -5.542708964630e+03 1.919851369652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.89467379e-01 -4.79662953e-01 6.76843758e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001933838 0.003766546 -0.004392476 0.004160223 0.000412110 -0.005498782 0.010449594 0.011998756 0.010600804 0.009698162 -0.006052324 0.015318468 -0.049221440 -0.035624591 -0.035007553 -0.026240309 0.019268393 -0.062171799 -0.003997552 -0.021341260 0.060535456 -0.006164382 0.001960023 -0.002024278 -0.009820739 0.004131172 -0.000945594 0.017682386 0.006290432 -0.002396718 -0.006389559 0.012299011 -0.001791269 0.035055713 0.034581997 0.033022281 0.020531046 -0.005320542 0.059467197 0.006214548 0.016760640 -0.049047808 -0.002487784 -0.002530802 0.013575434 0.013505157 -0.005945470 -0.002711080 -0.006598370 0.010527138 0.002582654 0.007066070 0.010091284 0.003502739 0.013788302 -0.016481207 -0.010598104 -0.017974018 -0.015331114 -0.003509209 0.002640121 -0.003460839 -0.007568518 -0.000529095 0.002005751 -0.011257107 -0.001802819 0.001868126 0.002511874 0.000787122 -0.000298278 0.001713702 -0.002388845 -0.003085937 -0.000553910 0.002124588 0.000111137 0.003718216 -0.003909355 -0.001475976 0.002119187 0.000369659 -0.003447248 -0.000662164 0.002066174 0.000441387 0.000324201 -0.000326272 -0.006030241 -0.003827168 -0.004690715 -0.001940866 -0.004275076 -0.000535499 -0.001583543 0.001728543 0.002117027 0.001274829 -0.003727191 -0.003185723 0.000206730 0.002947074 0.005392875 0.002938240 -0.008912014 -0.004291544 -0.007332289 0.009704133 -0.008875647 0.001046101 0.006565785 0.007714737 -0.004697275 -0.009059928 0.062171799 0.015848227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.44706290107 -1031.44707958095 -0.000016679879 -1031.44707923200 0.000000348951 -1031.44707969896 -0.000000466957 -1031.44707973353 -0.000000034574 -1031.44707974487 -0.000000011335 -1031.44707974601 -0.000000001141 -1031.44707974610 -0.000000000091 -1031.44707974610 0.000000000000 -1031.44707975 9 1.026772632844e+03 -5.666098845106e+03 1.982511519593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V -18.820146 -18.819603 -18.816995 -18.808074 -18.776535 -18.769094 -18.763308 -10.074115 -10.042856 -10.032169 -9.990924 -9.984980 -9.970781 -9.956709 -9.925056 -9.916652 -9.908094 -9.905086 -9.902863 -9.898575 -1.053041 -1.022028 -1.010572 -0.972742 -0.945655 -0.943956 -0.934304 -0.750980 -0.735534 -0.722228 -0.711708 -0.654240 -0.643258 -0.613743 -0.592596 -0.569971 -0.535268 -0.518544 -0.509011 -0.497671 -0.489583 -0.480707 -0.462687 -0.446650 -0.429498 -0.425904 -0.421160 -0.418823 -0.407381 -0.405998 -0.403230 -0.393152 -0.382132 -0.374052 -0.371895 -0.366555 -0.365424 -0.351768 -0.349495 -0.346527 -0.338517 -0.336060 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-0.00122 -0.00658 -0.02388 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85924 0.95466 0.89902 0.97664 1.22033 1.22077 0.15636 0.41612 0.39825 1.13240 0.85925 0.95372 0.89970 0.97692 1.19823 1.24460 0.17037 0.38258 0.41391 1.13244 0.85923 0.95347 0.90306 1.19398 1.00867 1.20347 0.38555 0.21275 0.40521 1.13242 0.85925 0.95456 0.89118 1.21518 1.07267 1.12293 0.40434 0.28696 0.30419 1.13252 0.85914 0.97445 0.86254 1.06772 1.26167 1.05094 0.31676 0.39671 0.31144 1.13254 0.85914 0.97710 0.85581 1.04256 1.18688 1.14434 0.26086 0.39049 0.39225 1.13254 0.85915 0.97462 0.86121 1.27129 1.06617 1.04300 0.42852 0.32571 0.30540 1.17444 0.81397 0.74593 0.59572 0.77441 0.82317 0.95435 0.02286 0.07084 0.12569 1.17446 0.81396 0.74791 0.59581 0.69514 0.89863 0.95379 0.01592 0.07368 0.14202 1.17421 0.81429 0.72639 0.70542 0.87316 0.92807 0.92234 0.15227 0.20899 0.19764 1.17421 0.81430 0.72639 0.70440 0.91569 0.87134 0.93621 0.18763 0.15416 0.21806 1.17465 0.81394 0.81037 0.23259 0.76470 0.90064 0.76916 0.10107 0.03559 0.11129 1.17463 0.81395 0.80968 0.22464 0.82215 0.85297 0.76425 0.09508 0.06114 0.10378 1.17450 0.81419 0.81001 0.13309 0.81910 0.81236 0.81988 0.03302 0.11453 0.12699 1.17443 0.81413 0.75171 0.66039 0.98086 0.65924 0.94617 0.17723 0.06020 0.14610 1.17444 0.81412 0.75185 0.66081 0.95632 0.71226 0.91685 0.14876 0.05857 0.16871 1.17448 0.81423 0.76569 0.42756 0.86992 0.80165 0.90924 0.03438 0.18152 0.05231 1.17447 0.81415 0.76538 0.44839 0.94469 0.85526 0.78074 0.08497 0.02662 0.14268 1.17449 0.81428 0.76002 0.58313 0.86707 0.79032 0.94035 0.15299 0.22289 0.23993 1.17448 0.81428 0.75876 0.58322 0.93567 0.88863 0.77514 0.20371 0.16908 0.24676 0.50800 0.22718 0.50699 0.22811 0.50764 0.24870 0.50613 0.25783 0.50690 0.25146 0.50820 0.25192 0.50562 0.25379 0.50733 0.25261 0.50744 0.25173 0.51361 0.25826 0.51216 0.25927 0.50841 0.25811 0.51249 0.23362 0.50857 0.21243 0.51203 0.26272 0.51208 0.26733 0.51285 0.27140 0.51182 0.26632 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 O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.233787 -0.231679 -0.257814 -0.243676 -0.233887 -0.241981 -0.267612 -0.101375 -0.111337 -0.702780 -0.702390 0.285996 0.277721 0.342334 -0.370458 -0.362692 -0.030974 -0.037354 -0.545472 -0.549739 0.264820 0.264894 0.243661 0.236043 0.241642 0.239881 0.240589 0.240062 0.240832 0.228125 0.228567 0.233487 0.253895 0.279007 0.225252 0.220591 0.215755 0.221855 0.00000 1.30560486e+00 -3.63807982e-01 -1.32847284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3185 -0.9247 -0.3377 3.4615 -109.2018 -103.5068 -117.5735 -8.4385 6.3714 2.2500 0.8922 6.5873 -7.4795 -8.4385 6.3714 2.2500 148.0167 13.1399 -54.4113 24.6725 -5.5968 -41.5271 27.4392 3.9250 14.5315 -8.5684 -5688.5991 -3225.0117 -531.5702 635.6593 -22.9733 647.3107 -149.0479 -107.8653 -124.1111 -1167.7120 -977.8563 -608.6144 -24.7198 -51.5219 227.2853 0 -1031.4470797 6.308E-9 1.246E-5 0.6633475,4.8974631,-5.5608106,-6.2738441,4.7369985,1.6728101 C01 [X(C13H18O7)] 1.3056049 -0.363808 -0.1328473 @ 0.000021438 -0.000018492 -0.000014055 -0.000016714 -0.000011134 0.000001416 0.000028145 0.000011055 0.000007730 -0.000022977 -0.000017253 0.000003754 0.000002025 0.000003186 0.000013265 -0.000025373 -0.000022593 0.000013681 -0.000003337 0.000011052 -0.000003297 -0.000016421 0.000035731 -0.000011235 0.000008048 0.000010767 -0.000017887 0.000012373 -0.000002607 0.000003156 0.000003564 -0.000002670 0.000001805 -0.000023855 -0.000002902 -0.000030118 0.000041105 0.000006976 -0.000034389 -0.000010298 0.000010129 0.000023340 0.000012282 -0.000027391 -0.000007427 0.000009954 0.000029156 0.000025380 -0.000002555 0.000004511 0.000037304 -0.000003608 -0.000009627 0.000009335 -0.000006359 -0.000003173 -0.000013909 0.000000108 0.000003428 0.000009700 0.000003682 -0.000006808 0.000001084 -0.000000852 -0.000000402 0.000004961 -0.000003894 0.000002051 -0.000004429 -0.000006646 0.000001453 -0.000000781 -0.000000901 0.000000154 -0.000003019 0.000000753 -0.000002237 -0.000001696 0.000003288 0.000001777 -0.000006353 0.000000851 -0.000003788 -0.000000470 -0.000002511 -0.000001309 -0.000009844 -0.000002366 0.000004343 -0.000000515 -0.000001428 0.000000874 -0.000002994 0.000001189 -0.000008332 -0.000006137 -0.000004983 -0.000000064 0.000003297 0.000003341 -0.000003487 -0.000006432 0.000000389 -0.000000477 0.000008181 0.000002254 0.000005609 0.000002048 -0.000002608 0.000001758 0.000003719 0.000002895 0.000000737 0.000001833 268.13489999999985 AuxInfo=1/0/N:19,20,10,11,17,18,15,16,8,9,12,13,14,5,6,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:38OOOOO1O1O1CCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s9;s3s5s8;s4s6s9;s1s2s7;s3;s4;s15;s16;s17;s18;s8;s9;s10;s10;s10;s11;s11;s11;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000251832 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H18O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.13489999999985 0 1 AuxInfo=1/0/N:19,20,10,11,17,18,15,16,8,9,12,13,14,5,6,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:38OOOOO1O1O1CCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s9;s3s5s8;s4s6s9;s1s2s7;s3;s4;s15;s16;s17;s18;s8;s9;s10;s10;s10;s11;s11;s11;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19068.inp" -scrdir="/scratch/" chk=000251832-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 000251832 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000035 0.085723 0.028074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.591957e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.3676676432 236 552 236 76 76 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 38 38 38 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 0 268.13489999999985 AuxInfo=1/0/N:19,20,10,11,17,18,15,16,8,9,12,13,14,5,6,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:38OOOOO1O1O1CCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s9;s3s5s8;s4s6s9;s1s2s7;s3;s4;s15;s16;s17;s18;s8;s9;s10;s10;s10;s11;s11;s11;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.230903 0.000000 3.662247 5.445027 0.000000 3.813000 2.644791 5.791678 0.000000 2.865716 4.177136 2.336265 3.814282 0.000000 5.419132 3.682777 7.246382 2.341126 5.672036 0.000000 2.348917 2.351775 3.794522 3.290852 3.208929 4.016947 0.000000 1.482366 3.596914 2.375250 4.817162 2.499196 6.392080 2.754627 0.000000 3.602711 1.487941 6.354936 2.425569 5.025525 2.446600 2.776516 4.824892 0.000000 2.407628 4.619401 3.081108 5.952370 3.413797 7.721476 4.244688 1.533480 6.005334 0.000000 4.633330 2.415907 7.751786 3.401083 6.348020 3.134583 4.236501 6.000774 1.532687 6.987054 0.000000 2.484451 4.236379 1.389946 4.570869 1.247798 6.235214 2.968369 1.539401 5.229160 2.541991 6.568879 0.000000 4.239720 2.515188 6.391430 1.380113 4.741771 1.251055 3.170186 5.306913 1.540052 6.566713 2.538334 5.268077 0.000000 1.386619 1.380064 4.116467 2.988450 3.164014 4.182520 1.250833 2.413964 2.415807 3.687260 3.680303 2.998917 3.077942 0.000000 4.927880 6.501481 1.509302 6.288623 2.784839 7.687645 4.751287 3.791537 7.239844 4.441335 8.694723 2.462707 6.982199 5.220338 0.000000 4.969522 4.129743 6.194827 1.507449 4.088278 2.824261 4.333103 5.728121 3.831856 6.840907 4.736663 5.099543 2.468150 4.259727 6.338160 0.000000 5.606534 7.331981 2.488831 6.979854 3.277532 8.648896 5.903038 4.488378 8.194443 4.716692 9.575275 3.188813 7.877627 6.141968 1.506320 6.898241 0.000000 5.022768 4.692428 5.300433 2.463645 3.417181 3.560395 4.106344 5.399981 4.536678 6.593880 5.733823 4.444697 3.283667 4.365386 5.181290 1.507358 5.803968 0.000000 6.814341 8.630596 3.521280 8.334247 4.623984 9.973418 7.145313 5.592204 9.517586 5.616144 10.902299 4.427662 9.222831 7.412364 2.521628 8.213322 1.355958 7.075488 0.000000 6.165507 5.773454 5.963612 3.579294 4.417419 3.948519 4.885312 6.409367 5.398808 7.676643 6.599590 5.350180 4.062950 5.393903 5.596154 2.517204 6.297477 1.355671 7.465454 0.000000 2.121164 3.890780 2.489193 5.335231 3.248351 6.569414 2.615319 1.104667 4.966219 2.196681 6.179124 2.150261 5.580864 2.629641 3.956760 6.298273 4.899811 5.887407 5.908942 6.753976 0.000000 3.917101 2.123539 6.313621 3.193636 5.330367 2.675024 2.528506 4.932974 1.105445 6.225824 2.194430 5.361980 2.134035 2.596640 7.207846 4.468164 8.317402 4.908727 9.601670 5.581822 4.829869 0.000000 2.639136 4.652182 4.025624 6.399571 4.365400 8.045623 4.582104 2.169260 6.077930 1.102347 6.890154 3.493962 6.869654 3.904150 5.452873 7.452412 5.792469 7.354202 6.641788 8.464795 2.527622 6.271468 0.000000 3.379352 5.603286 2.808440 6.798898 3.790441 8.531748 4.887667 2.170980 6.931484 1.102720 7.992743 2.785428 7.426220 4.546430 4.080863 7.569517 4.245081 7.138080 4.940156 8.121376 2.539977 7.061339 1.795877 0.000000 2.651297 4.746122 3.555819 5.790527 3.309858 7.781819 4.714447 2.179644 6.162972 1.102850 7.062242 2.801403 6.590416 3.996071 4.709633 6.580614 4.710424 6.434807 5.638015 7.602879 3.108081 6.562427 1.790419 1.798086 0.000000 4.704313 2.659619 7.987633 4.313296 6.817978 4.115907 4.497064 6.057471 2.171832 6.935331 1.102401 6.855973 3.492844 3.879280 9.067670 5.724855 9.974381 6.631058 11.267818 7.519554 6.131177 2.520869 6.669917 7.943259 7.101645 0.000000 5.613297 3.384681 8.520371 3.847853 7.101819 2.881054 4.882471 6.923942 2.166149 7.996230 1.102821 7.382637 2.750620 4.538111 9.370385 4.981870 10.309586 6.011561 11.644338 6.701071 7.040977 2.539838 7.933077 8.974476 8.091277 1.795996 0.000000 4.736987 2.655176 7.989062 3.301468 6.364084 3.528185 4.766288 6.180543 2.180185 7.018497 1.102799 6.710143 2.821132 4.009209 8.904747 4.567310 9.635009 5.745709 10.970086 6.727304 6.538090 3.107398 6.942357 8.070461 6.924369 1.791553 1.796748 0.000000 4.918798 6.167128 2.118742 5.585682 2.492466 6.874094 4.395560 4.044740 6.724341 4.950089 8.204310 2.581728 6.274233 4.963202 1.105296 5.476384 2.170368 4.214872 3.283578 4.522163 4.255294 6.706329 5.953803 4.804897 5.141193 8.687205 8.792247 8.419089 0.000000 5.649531 7.203181 2.064798 7.122446 3.789665 8.309566 5.245655 4.418158 7.878836 5.061838 9.363245 3.290132 7.680141 5.868404 1.100396 7.195640 2.176339 5.974672 2.673127 6.225263 4.329607 7.709145 5.989968 4.557424 5.491758 9.683167 10.001387 9.670203 1.814659 0.000000 5.159738 4.504942 6.478094 2.052510 4.207139 3.743409 5.002104 5.943488 4.444329 6.857585 5.176893 5.315205 3.246974 4.707817 6.608834 1.102902 6.942046 2.175695 8.234302 3.251931 6.667754 5.233329 7.485154 7.605711 6.424797 6.142127 5.519602 4.780538 5.820714 7.559728 0.000000 5.871546 4.717073 7.161007 2.139936 5.140285 2.440409 4.996552 6.694305 4.084603 7.860848 4.798185 6.109712 2.574032 5.010176 7.262529 1.103713 7.883585 2.179817 9.182531 2.668594 7.182483 4.660011 8.423300 8.606015 7.636425 5.861405 4.797499 4.667952 6.341576 8.058544 1.816600 0.000000 5.326532 6.995363 2.881504 6.482719 2.871786 8.340277 5.874572 4.407421 7.897018 4.553587 9.202418 3.099198 7.516992 5.932032 2.218802 6.345280 1.097819 5.381291 2.134907 6.022153 5.042926 8.163059 5.653107 4.263817 4.302242 9.651854 9.959955 9.144674 2.552327 3.130374 6.238966 7.368406 0.000000 4.360123 4.513776 4.299781 2.741261 2.369954 4.259917 3.726244 4.538412 4.693537 5.663897 5.987716 3.451258 3.714012 3.939820 4.193208 2.214295 4.761379 1.097843 6.059307 2.144125 5.094344 5.055656 6.498671 6.140038 5.497301 6.772657 6.437132 5.989911 3.297162 5.063189 2.593115 3.129675 4.323257 0.000000 7.477453 9.325684 4.435835 8.948991 5.270817 10.713212 8.013377 6.312600 10.263474 6.150093 11.598754 5.188593 9.934230 8.171441 3.522785 8.759551 2.143027 7.680752 1.095480 8.107053 6.740020 10.431234 7.167428 5.470502 6.015073 11.981471 12.366781 11.580683 4.198845 3.765943 8.656745 9.744737 2.487242 6.667575 0.000000 7.327134 9.142360 3.790535 8.965755 5.289128 10.441811 7.458384 6.011559 9.984422 6.096057 11.411706 4.926844 9.741805 7.855657 2.782038 8.887078 2.146587 7.677975 1.097388 7.955417 6.136984 9.953586 7.060245 5.321699 6.289045 11.733731 12.127566 11.571331 3.610328 2.473047 9.013390 9.818706 3.120256 6.695231 1.867089 0.000000 6.533294 6.430313 5.686732 4.469921 4.482122 4.858643 5.189704 6.532872 6.160229 7.788397 7.461518 5.322330 4.942732 5.843508 5.086194 3.519401 5.803069 2.141589 6.866877 1.095845 6.803954 6.224228 8.645485 8.090550 7.778348 8.319742 7.598712 7.651871 3.981642 5.598331 4.177195 3.762334 5.668311 2.499780 7.537438 7.268772 0.000000 6.935115 6.231337 7.001956 3.913046 5.432920 3.740238 5.535509 7.313767 5.615256 8.614305 6.664508 6.352742 4.168839 6.038537 6.668505 2.775374 7.391335 2.146982 8.546516 1.097057 7.623207 5.785081 9.346132 9.114493 8.539703 7.644812 6.590123 6.803295 5.589770 7.256603 3.554872 2.464241 7.109220 3.126815 9.180192 9.018235 1.867651 0.000000 C13H18O7 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 0 268.13489999999985 AuxInfo=1/0/N:19,20,10,11,17,18,15,16,8,9,12,13,14,5,6,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:38OOOOO1O1O1CCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s9;s3s5s8;s4s6s9;s1s2s7;s3;s4;s15;s16;s17;s18;s8;s9;s10;s10;s10;s11;s11;s11;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4825738 0.1973378 0.1520809 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= 12246 NPrTT= 62602 LenC2= 10591 LenP2D= 32959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.20D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1030.95519874644 -1030.68716629249 0.268032453950 -1031.21801381172 -0.530847519231 -1031.23469655702 -0.016682745299 -1031.43301416894 -0.198317611925 -1031.44353484571 -0.010520676765 -1031.44658180621 -0.003046960506 -1031.44690951936 -0.000327713152 -1031.44694132291 -0.000031803550 -1031.44694692294 -0.000005600024 -1031.44701909808 -0.000072175140 -1031.44701900870 0.000000089378 -1031.44701948221 -0.000000473507 -1031.44701959780 -0.000000115589 -1031.44701964063 -0.000000042830 -1031.44701964311 -0.000000002487 -1031.44701964342 -0.000000000306 -1031.44701964344 -0.000000000024 -1031.44701964343 0.000000000009 -1031.44701964 19 1.026772971337e+03 -5.666099749221e+03 1.982512090598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729728. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.42D+02 6.66D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.31D+02 3.02D+00. 114 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.19D-01 5.97D-02. 114 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.91D-04 1.14D-03. 78 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.97D-08 1.09D-05. 4 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.12D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 5.70D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 540 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.658 -10.034 160.095 0.406 10.396 125.615 314.545 2.328 256.443 -3.192 34.513 248.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2947.500S Thu Feb 8 15:16:57 2018 -18.82013 -18.81960 -18.81698 -18.80808 -18.77651 -18.76909 -18.76329 -10.07411 -10.04284 -10.03216 -9.99092 -9.98498 -9.97078 -9.95671 -9.92505 -9.91664 -9.90809 -9.90509 -9.90287 -9.89857 -1.05304 -1.02202 -1.01057 -0.97274 -0.94565 -0.94395 -0.93430 -0.75098 -0.73553 -0.72223 -0.71171 -0.65424 -0.64326 -0.61374 -0.59259 -0.56997 -0.53526 -0.51854 -0.50901 -0.49767 -0.48958 -0.48070 -0.46268 -0.44665 -0.42949 -0.42590 -0.42116 -0.41882 -0.40738 -0.40600 -0.40323 -0.39315 -0.38213 -0.37405 -0.37189 -0.36655 -0.36542 -0.35177 -0.34949 -0.34652 -0.33852 -0.33605 -0.32867 -0.31990 -0.31252 -0.31006 -0.29545 -0.27545 -0.27506 -0.26969 -0.25743 -0.25224 -0.24753 -0.24079 -0.23768 -0.22552 -0.06127 -0.05599 -0.04896 -0.03673 -0.03086 0.02053 0.04957 0.06410 0.07765 0.08950 0.10012 0.10181 0.10616 0.10890 0.11215 0.11362 0.11954 0.12639 0.13443 0.13599 0.14329 0.15105 0.15295 0.15852 0.16045 0.16490 0.16821 0.17176 0.17247 0.18003 0.18495 0.19133 0.20082 0.20999 0.21377 0.22178 0.22742 0.24375 0.24857 0.25421 0.25674 0.26619 0.26745 0.26970 0.27395 0.28371 0.28779 0.29172 0.29453 0.30424 0.30758 0.32062 0.32655 0.33557 0.33823 0.34732 0.35076 0.35785 0.36955 0.37390 0.37872 0.38397 0.38883 0.39594 0.40592 0.41619 0.42572 0.43446 0.44580 0.45872 0.46835 0.48186 0.49508 0.49888 0.50232 0.50846 0.51869 0.53712 0.55098 0.56366 0.57167 0.58238 0.61351 0.64630 0.65987 0.68498 0.70624 0.71420 0.72173 0.74881 0.75368 0.78306 0.79021 0.80324 0.82079 0.82545 0.84441 0.85468 0.86232 0.88742 0.89831 0.90923 0.91527 0.92818 0.93175 0.93486 0.94783 0.95874 0.97061 0.97577 0.99762 1.01837 1.05078 1.05750 1.07343 1.08285 1.08663 1.08809 1.09725 1.11596 1.13364 1.15462 1.17005 1.17952 1.18664 1.19201 1.20930 1.23647 1.31075 1.31910 1.35527 1.38605 1.47221 1.63806 1.66523 1.71123 1.72015 1.75482 1.75950 1.78802 22.33748 22.36270 22.38476 22.39589 22.40254 22.54085 22.55176 22.56300 22.56808 22.61721 22.61966 22.66795 22.68833 41.48480 41.49921 41.50641 41.52303 41.54269 41.55092 41.55126 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 O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.233772 -0.231716 -0.257860 -0.243688 -0.233912 -0.242060 -0.267665 -0.101498 -0.111361 -0.702793 -0.702345 0.286177 0.277819 0.342469 -0.370528 -0.362624 -0.030884 -0.037670 -0.545508 -0.549683 0.264849 0.264874 0.243672 0.236055 0.241655 0.239880 0.240579 0.240047 0.240832 0.228130 0.228573 0.233469 0.253863 0.279187 0.225246 0.220594 0.215746 0.221851 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 19 20 O O O O O O O C C C C C C C C C C C C C -0.233772 -0.231716 -0.257860 -0.243688 -0.233912 -0.242060 -0.267665 0.163351 0.153514 0.018589 0.018162 0.286177 0.277819 0.342469 0.098434 0.099418 0.222978 0.241517 -0.099669 -0.112086 0.00000 -1.32429433e+00 -2.38347455e-01 -2.07511714e-01 2.10657551e+02 -1.00339218e+01 1.60095162e+02 4.06300326e-01 1.03955699e+01 1.25614954e+02 -6.9264 -5.2150 -0.0007 0.0003 0.0005 1.7328 13.2925 23.1235 26.7050 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8329 22.9600 26.5741 35.5181 42.7763 54.7571 58.4109 66.7672 85.8461 100.4823 107.8517 109.1082 139.6664 181.2939 198.1648 200.9580 214.5359 225.7631 234.0677 263.7013 283.6319 294.5778 311.2501 331.3578 346.0370 375.8284 383.4938 417.4033 427.5166 480.4295 572.7059 578.8500 629.6173 653.9788 669.2923 679.8301 689.7872 703.1738 707.8980 775.4081 794.3641 842.9240 849.0161 878.8231 897.9578 929.2377 937.5458 960.2748 964.7521 967.4290 971.3880 987.9782 1015.7114 1023.0853 1031.6211 1044.9740 1061.0642 1088.2114 1111.1894 1119.1562 1142.4005 1160.0324 1164.6812 1184.5528 1220.2270 1238.7856 1246.3834 1279.8071 1285.6573 1288.9952 1296.8999 1319.2295 1326.8082 1335.9541 1342.9673 1389.7003 1392.1426 1428.4181 1429.6269 1451.8358 1454.3719 1462.8635 1465.9783 1476.7624 1477.4920 1623.7237 1635.3033 1654.5578 1659.5351 1661.7251 3007.3817 3007.7818 3023.7478 3027.3228 3040.1034 3044.3838 3091.6135 3091.6914 3099.5977 3114.0580 3114.1639 3114.5843 3115.6230 3116.9441 3132.0134 3132.8120 3200.0908 3202.0944 4.1406 4.9768 4.5257 4.0810 5.3188 4.0679 4.6100 6.1308 5.2096 2.9397 4.4016 4.9591 2.8554 4.2105 2.3224 2.6619 2.0736 2.0691 1.2402 3.0369 4.9648 4.6096 6.6113 3.2435 2.8657 3.3192 3.2699 3.1327 2.5644 3.1809 3.6949 3.0998 4.7703 2.1419 2.1710 7.1530 6.7394 5.0410 4.8623 4.4898 3.4487 3.4726 4.0823 3.0859 3.4359 1.5412 1.8173 1.4410 1.7021 1.5914 1.7277 3.0124 1.2014 2.0558 1.1838 2.1941 2.2696 3.0985 3.1804 2.7394 2.2976 2.0775 2.1335 3.8160 3.3124 1.2309 1.1483 1.4180 1.2464 1.6096 1.2204 1.2600 1.3097 1.2778 1.2856 1.2093 1.2108 1.1580 1.1579 1.1317 1.1294 1.0462 1.0462 1.0527 1.0532 11.7293 10.1309 10.2934 4.6029 4.5339 1.0349 1.0348 1.0612 1.0567 1.0848 1.0852 1.0606 1.0610 1.1075 1.1012 1.1005 1.1012 1.1005 1.1007 1.0968 1.0980 1.1143 1.1144 0.0004 0.0015 0.0019 0.0030 0.0057 0.0072 0.0093 0.0161 0.0226 0.0175 0.0302 0.0348 0.0328 0.0815 0.0537 0.0633 0.0562 0.0621 0.0400 0.1244 0.2353 0.2357 0.3774 0.2098 0.2022 0.2762 0.2833 0.3216 0.2761 0.4326 0.7140 0.6119 1.1142 0.5397 0.5730 1.9478 1.8893 1.4686 1.4356 1.5905 1.2822 1.4537 1.7338 1.4042 1.6323 0.7841 0.9411 0.7829 0.9334 0.8775 0.9605 1.7325 0.7303 1.2678 0.7423 1.4116 1.5055 2.1619 2.3137 2.0215 1.7667 1.6472 1.7051 3.1547 2.9058 1.1129 1.0510 1.3684 1.2138 1.5757 1.2094 1.2919 1.3585 1.3436 1.3661 1.3760 1.3826 1.3921 1.3944 1.4054 1.4075 1.3190 1.3247 1.3526 1.3546 18.2199 15.9622 16.6025 7.4689 7.3764 5.5146 5.5159 5.7167 5.7057 5.9073 5.9258 5.9726 5.9753 6.2689 6.2920 6.2882 6.2938 6.2941 6.3004 6.3390 6.3491 6.7234 6.7320 0.1940 0.7229 0.1025 1.1490 1.1536 0.5657 1.3523 2.1495 1.2186 1.5812 1.3577 1.9515 0.5030 2.8278 1.5595 1.7164 0.7446 2.1592 0.4859 6.8055 3.3388 3.0201 19.7578 2.6433 5.3126 29.7021 17.7159 2.5184 2.3629 1.1667 10.3791 12.5299 12.1060 3.2150 5.9071 7.8911 24.7816 6.9446 8.9367 22.6478 5.4037 13.8427 2.3796 40.8152 53.2105 37.8435 34.8493 61.5366 42.0068 38.1149 17.4630 35.9408 22.3830 136.6885 34.3161 76.5534 333.7149 231.1497 45.1967 86.3138 199.7145 5.2816 1.4217 295.4592 331.5300 45.1154 8.0932 4.6346 2.6362 32.4375 3.3976 8.2323 28.0008 4.4488 5.1702 23.4552 16.3059 15.1571 9.8351 16.3850 22.1313 17.8290 15.6663 8.9589 18.9060 245.0642 182.0207 157.7252 2.9423 1.8593 12.9353 11.6853 22.2386 30.2909 3.7693 4.7587 5.6037 8.1975 8.9180 14.8860 5.7657 18.3224 11.5630 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