Gaussian 09 GINC-KIMIK2173 EGARCIAP Opt freq EM64L-G09RevD.01 9-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 30 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 168.10520000000002 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4556,-1.6727,-1.2486;1.1971,-.9304,-.3554;1.1822,-1.3442,.6826;2.2813,-.9189,-.6177;.768,.5336,-.2316;1.5725,1.4697,.4349;-.4438,.9773,-.7674;1.1777,2.8004,.5636;2.5269,1.151,.8534;-.8422,2.3117,-.6359;-1.0761,.2541,-1.2721;-.042,3.2474,.0299;1.8249,3.5075,1.0801;-1.7922,2.6319,-1.0612;-.4765,4.6867,.1916;-1.296,4.9375,-.4902;-.8265,4.8872,1.2134;.3501,5.3804,-.0035;-1.9841,-2.0713,-.4411;-1.0239,-1.9146,-.7589;-2.0238,-1.7287,.9259;-1.6801,-.6978,1.1145;-3.0614,-1.8031,1.28;-1.4126,-2.4012,1.553;1.2273,-4.0985,-.7917;.9537,-3.1445,-1.0352;.3787,-4.47,.2714;-.6765,-4.2266,.0718;.4565,-5.5547,.4335;.6447,-3.9784,1.2271; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19726.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nos 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2203,71=1,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=-2,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 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 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 16 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. 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 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.3779 1.5771 1.5684 1.1176 1.1155 1.5306 1.4028 1.3973 1.394 1.0897 1.3988 1.0852 1.4044 1.0889 1.3997 1.089 1.5121 1.0952 1.0985 1.0966 1.0234 1.4098 1.1029 1.0989 1.1041 1.0219 1.4101 1.1012 1.0995 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 20 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 22 23 24 23 24 24 27 28 29 30 29 30 30 112.7226 104.268 96.4161 113.2894 112.1009 114.6354 103.5974 105.9808 106.3592 121.0591 121.0511 117.8869 121.2248 119.3136 119.4603 120.9222 118.1728 120.8951 120.9829 119.6912 119.325 121.3056 119.485 119.2093 117.677 120.7856 121.5314 111.4929 111.3989 111.5034 107.3837 107.9631 106.8678 106.8802 112.5895 108.8253 112.7723 107.6081 107.4366 107.3598 105.3354 112.4487 109.1752 112.9052 108.2156 106.7701 107.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 1 1 1 1 20 26 20 26 19 25 19 25 7 24 7 24 -1 -1 -2 -2 179.9796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.6148 179.9996 181.4136 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 20 20 20 26 26 26 2 26 2 20 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 20 20 20 26 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 25 25 25 2 2 2 2 2 2 19 19 25 25 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 27 27 27 3 4 5 3 4 5 21 21 27 27 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 22 23 24 28 29 30 52.9533 169.7641 -68.8597 -50.4323 66.3786 -172.2452 -14.0405 94.3816 85.8459 -28.832 -167.7997 12.8392 66.4833 -112.8778 -43.3286 137.3103 -179.2231 1.2064 0.1576 -179.4129 179.0723 0.2047 -0.3085 -179.176 0.0593 -179.5788 179.6292 -0.0089 0.2484 -179.8993 179.085 -1.0626 -0.1254 178.995 179.514 -1.3656 -0.0261 -179.1396 -179.8788 1.0077 164.9347 -75.1195 44.1787 -15.9791 103.9666 -136.7352 56.0105 175.2194 -65.7682 47.0683 167.1854 -73.828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 180 0.10000e-02 0.10000e-05 F 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 229 RedAO= T EigKep= 4.22D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Berny optimization. local minimum Step number 21 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00184 0.00628 0.00804 0.00951 0.01290 0.01482 0.01778 0.02028 0.02085 0.02095 0.02105 0.02110 0.02125 0.02187 0.02452 0.03147 0.03585 0.04795 0.05491 0.05876 0.06448 0.06854 0.07026 0.07068 0.08859 0.09838 0.09953 0.10168 0.10384 0.10530 0.10716 0.12099 0.14254 0.14779 0.15124 0.15989 0.16000 0.16000 0.16003 0.16004 0.16016 0.16052 0.16200 0.16224 0.16292 0.16479 0.17370 0.19503 0.22268 0.22974 0.23496 0.24514 0.25140 0.27440 0.30665 0.31265 0.31946 0.32209 0.33062 0.33192 0.33568 0.33747 0.33847 0.33939 0.34089 0.34236 0.34642 0.34851 0.34951 0.35038 0.36306 0.37927 0.39827 0.41613 0.42875 0.44552 0.44909 0.45304 0.45937 0.46335 0.46772 0.50210 0.55942 -3.35745013e-09 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 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 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 2.59471 2.98645 2.98579 2.11495 2.11021 2.89422 2.65029 2.63988 2.63374 2.05984 2.64278 2.05051 2.65330 2.05867 2.64425 2.05839 2.85782 2.07030 2.07656 2.07304 1.93447 2.65804 2.08556 2.07801 2.08849 1.92831 2.66006 2.08101 2.07958 2.09483 1.99385 1.81439 1.69624 1.98363 1.95900 2.00202 1.80491 1.84661 1.85128 2.11519 2.11015 2.05783 2.11635 2.08088 2.08594 2.10949 2.05942 2.11409 2.11063 2.08992 2.08262 2.11793 2.08501 2.08024 2.05413 2.10819 2.12073 1.94537 1.94662 1.94718 1.87288 1.88234 1.86543 1.86600 1.96842 1.89958 1.97019 1.87656 1.87290 1.87161 1.83313 1.96482 1.90546 1.97161 1.88879 1.86224 1.86664 3.13845 2.99703 3.12165 3.18417 0.98454 3.02518 -1.14343 -0.84232 1.19832 -2.97029 -0.25965 1.64374 1.55862 -0.46998 -2.99036 0.15707 1.09196 -2.04380 -0.81772 2.32970 -3.13375 0.01507 0.00218 -3.13219 3.13049 0.00931 -0.00546 -3.12663 0.00182 -3.13490 3.13617 -0.00055 0.00486 -3.13878 3.12539 -0.01824 -0.00252 3.12185 3.13422 -0.02459 -0.00077 -3.12501 -3.14033 0.01862 2.86799 -1.32220 0.76256 -0.29148 1.80151 -2.39692 0.98748 3.06836 -1.13902 0.80470 2.90265 -1.30611 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 0.00000 0.00000 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00025 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00001 0.00000 -0.00001 -0.00006 -0.00002 0.00004 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00005 0.00003 -0.00001 -0.00017 -0.00015 -0.00013 -0.00018 -0.00016 -0.00014 0.00004 0.00002 -0.00004 0.00003 0.00009 0.00012 0.00012 0.00015 0.00010 0.00012 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00004 -0.00001 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00011 -0.00011 -0.00010 -0.00015 -0.00014 -0.00015 0.00001 -0.00010 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00011 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00007 -0.00007 -0.00018 -0.00019 -0.00018 -0.00008 -0.00008 -0.00008 -0.00003 -0.00009 -0.00008 0.00005 0.00012 0.00012 0.00011 0.00012 0.00011 0.00012 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00017 -0.00017 -0.00016 -0.00018 -0.00018 -0.00018 -0.00043 -0.00043 -0.00043 0.00015 0.00015 0.00014 0.00002 -0.00016 0.00030 -0.00001 -0.00001 -0.00002 0.00001 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 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00003 -0.00001 0.00000 -0.00001 -0.00018 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00001 -0.00007 -0.00001 0.00010 -0.00008 -0.00035 -0.00034 -0.00031 -0.00025 -0.00024 -0.00021 0.00002 -0.00008 -0.00012 0.00008 0.00021 0.00024 0.00024 0.00027 0.00021 0.00024 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00016 -0.00017 -0.00016 -0.00017 -0.00018 -0.00016 -0.00054 -0.00054 -0.00054 0.00000 0.00001 0.00000 2.59474 2.98629 2.98609 2.11494 2.11020 2.89420 2.65030 2.63988 2.63374 2.05984 2.64278 2.05050 2.65330 2.05868 2.64425 2.05839 2.85782 2.07030 2.07656 2.07304 1.93452 2.65804 2.08555 2.07802 2.08850 1.92826 2.66010 2.08100 2.07958 2.09482 1.99367 1.81437 1.69622 1.98362 1.95898 2.00201 1.80493 1.84659 1.85132 2.11520 2.11015 2.05782 2.11635 2.08087 2.08594 2.10949 2.05941 2.11411 2.11063 2.08992 2.08262 2.11794 2.08500 2.08024 2.05413 2.10819 2.12074 1.94537 1.94663 1.94718 1.87287 1.88233 1.86544 1.86596 1.96841 1.89958 1.97019 1.87656 1.87290 1.87161 1.83311 1.96481 1.90543 1.97160 1.88882 1.86226 1.86665 3.13838 2.99702 3.12175 3.18409 0.98420 3.02484 -1.14374 -0.84257 1.19807 -2.97051 -0.25963 1.64366 1.55851 -0.46990 -2.99015 0.15731 1.09220 -2.04353 -0.81751 2.32994 -3.13373 0.01510 0.00217 -3.13219 3.13047 0.00929 -0.00545 -3.12663 0.00184 -3.13489 3.13617 -0.00055 0.00485 -3.13877 3.12538 -0.01824 -0.00253 3.12183 3.13421 -0.02461 -0.00076 -3.12499 -3.14033 0.01862 2.86783 -1.32237 0.76240 -0.29166 1.80133 -2.39708 0.98694 3.06782 -1.13956 0.80470 2.90267 -1.30612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001770 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.644732e-09 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 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.3731 1.5804 1.58 1.1192 1.1167 1.5316 1.4025 1.397 1.3937 1.09 1.3985 1.0851 1.4041 1.0894 1.3993 1.0893 1.5123 1.0956 1.0989 1.097 1.0237 1.4066 1.1036 1.0996 1.1052 1.0204 1.4076 1.1012 1.1005 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 20 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 22 23 24 23 24 24 27 28 29 30 29 30 30 114.239 103.957 97.1872 113.6535 112.2422 114.7075 103.414 105.8029 106.0705 121.1914 120.9029 117.905 121.2577 119.2257 119.5153 120.8648 117.996 121.1287 120.9304 119.7434 119.3256 121.3485 119.4625 119.1889 117.6928 120.7905 121.509 111.4613 111.5333 111.5652 107.3082 107.8501 106.8815 106.9138 112.7822 108.8377 112.8838 107.5189 107.309 107.2354 105.0308 112.5761 109.1747 112.965 108.2196 106.6984 106.9508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 1 1 1 20 26 20 19 25 19 7 24 7 -1 -1 -2 179.8202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.7172 178.8572 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 20 20 20 26 26 26 2 26 2 20 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 20 20 20 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 25 25 2 2 2 2 2 2 19 19 25 25 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 27 27 3 4 5 3 4 5 21 21 27 27 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 22 23 24 28 29 56.4103 173.33 -65.5137 -48.2613 68.6584 -170.1853 -14.8766 94.1791 89.3026 -26.928 -171.3349 8.9992 62.5646 -117.1014 -46.8521 133.482 -179.5507 0.8632 0.125 -179.4611 179.3639 0.5337 -0.3127 -179.143 0.1046 -179.6165 179.6895 -0.0316 0.2782 -179.8386 179.0716 -1.0452 -0.1446 178.8688 179.5775 -1.4091 -0.0439 -179.0498 -179.9274 1.0667 164.3239 -75.7564 43.6913 -16.7008 103.2189 -137.3333 56.5783 175.8043 -65.2612 46.1058 166.3097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0266986238 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 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 0 168.10520000000002 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2.132836 0.000000 3.735787 2.554614 2.851667 2.704767 1.402753 0.000000 2.839485 2.549825 3.183709 3.323277 1.397289 2.398681 0.000000 4.879893 3.842345 4.146319 4.055439 2.436849 1.393976 2.779270 0.000000 4.084305 2.749868 2.839656 2.551236 2.156861 1.089738 3.388553 2.150561 0.000000 4.234984 3.840448 4.382138 4.493761 2.432697 2.772519 1.398846 2.399505 3.862197 0.000000 2.461565 2.722345 3.387618 3.616182 2.135829 3.377450 1.085162 3.864314 4.278346 2.166382 0.000000 5.107755 4.374712 4.796695 4.814109 2.844147 2.435424 2.439357 1.404448 3.416558 1.399654 3.424068 0.000000 5.842252 4.706371 4.910266 4.762776 3.417824 2.152357 3.868115 1.088918 2.469301 3.389433 4.953140 2.157831 0.000000 4.859682 4.703596 5.262839 5.422010 3.412558 3.861429 2.154553 3.389498 4.951123 1.088955 2.492138 2.152310 4.293678 0.000000 6.586658 5.886565 6.274096 6.299444 4.356098 3.821855 3.831490 2.536274 4.686081 2.541448 4.706341 1.512069 2.734252 2.742840 0.000000 6.880250 6.377022 6.854028 6.863788 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AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4605,-1.6871,-1.2571;1.2377,-.9344,-.4117;1.2984,-1.3453,.6276;2.3048,-.898,-.7386;.7912,.5226,-.2587;1.5832,1.4571,.4243;-.424,.9603,-.7909;1.1739,2.7811,.5723;2.5397,1.1409,.8406;-.837,2.2878,-.6393;-1.0445,.2352,-1.3073;-.0493,3.2219,.0425;1.8116,3.4879,1.1022;-1.7902,2.6038,-1.0613;-.502,4.653,.2269;-1.3157,4.9078,-.4611;-.8686,4.8318,1.2472;.3182,5.3608,.0545;-1.9864,-2.048,-.4428;-1.0205,-1.9087,-.752;-2.0358,-1.6934,.9174;-1.6885,-.6624,1.1032;-3.0773,-1.7593,1.264;-1.4344,-2.3634,1.5583;1.2406,-4.1059,-.7408;.9704,-3.1651,-1.0289;.3567,-4.4359,.3037;-.69,-4.19,.0654;.4195,-5.5164,.5027;.5972,-3.9178,1.2538; 0.000000 1.373062 0.000000 2.090678 1.119182 0.000000 2.071959 1.116676 1.754818 0.000000 2.447230 1.531553 2.128806 2.130607 0.000000 3.738087 2.556842 2.824147 2.723877 1.402474 0.000000 2.829864 2.548493 3.208491 3.301869 1.396964 2.398392 0.000000 4.880624 3.844135 4.128657 4.066117 2.436774 1.393716 2.779781 0.000000 4.089122 2.751425 2.787026 2.589629 2.155895 1.090021 3.387885 2.151152 0.000000 4.226650 3.839099 4.400488 4.475511 2.431422 2.771063 1.398499 2.399058 3.861038 0.000000 2.441869 2.716347 3.425053 3.581271 2.133540 3.375811 1.085082 3.864709 4.275520 2.168448 0.000000 5.103623 4.374659 4.797740 4.808913 2.843134 2.434234 2.439240 1.404066 3.416205 1.399278 3.425290 0.000000 5.845650 4.709310 4.883459 4.782015 3.418449 2.153084 3.869120 1.089404 2.471194 3.389401 4.954017 2.157894 0.000000 4.849270 4.702015 5.290289 5.397759 3.411620 3.860272 2.154244 3.389146 4.950263 1.089252 2.495333 2.151998 4.293582 0.000000 6.582205 5.886745 6.275525 6.294792 4.355289 3.821154 3.831223 2.536204 4.686542 2.541047 4.707955 1.512293 2.734314 2.741910 0.000000 6.876143 6.376053 6.864453 6.847829 4.869316 4.592947 4.060441 3.433544 5.545088 2.669404 4.756365 2.167864 3.773559 2.427780 1.095556 0.000000 7.108704 6.359048 6.575448 6.844321 4.857135 4.251739 4.397738 2.972010 5.040299 3.167326 5.261631 2.171279 3.001762 3.338029 1.098869 1.767509 0.000000 7.170297 6.379071 6.801567 6.614257 4.871344 4.120208 4.542045 2.766837 4.833273 3.355518 5.475671 2.170255 2.614524 3.645738 1.097005 1.772132 1.763817 0.000000 2.603923 3.411104 3.525539 4.452444 3.789035 5.077321 3.407593 5.859877 5.683454 4.489778 2.616738 5.635568 6.888900 4.696784 6.896024 6.988113 7.171935 7.774855 0.000000 1.580359 2.482848 2.756488 3.475549 3.071943 4.414899 2.930545 5.344486 4.950919 4.201937 2.214730 5.281799 6.370349 4.588045 6.654531 6.829098 7.032333 7.435574 1.023677 0.000000 3.310552 3.613577 3.364803 4.713340 3.779599 4.823402 3.543680 5.517420 5.382745 4.439525 3.106625 5.373223 6.456085 4.737173 6.565490 6.781945 6.636887 7.486442 1.406576 1.965754 0.000000 3.352427 3.306223 3.100656 4.403853 3.067174 3.956863 2.796281 4.509181 4.604170 3.530482 2.651505 4.347396 5.429071 3.919556 5.516259 5.797715 5.556863 6.434688 2.097302 2.332627 1.103630 0.000000 4.344726 4.701819 4.441071 5.806805 4.742422 5.724511 4.319500 6.258291 6.335696 5.001938 3.836832 5.955934 7.173528 5.108763 6.987496 7.108433 6.951291 7.980451 2.046092 2.883893 1.099637 1.777029 0.000000 3.460421 3.614255 3.061200 4.626535 4.072312 4.998779 4.193610 5.851608 5.346848 5.178758 3.887987 5.950815 6.706824 5.626887 7.202244 7.547413 7.224089 8.062035 2.099732 2.390806 1.105182 1.779105 1.775051 0.000000 2.593429 3.188525 3.081672 3.379802 4.675203 5.693994 5.332879 7.011392 5.631828 6.723532 4.938423 7.481604 7.835042 7.369431 8.982874 9.373397 9.395928 9.544734 3.838946 3.152907 4.393738 4.882388 5.307558 3.934219 0.000000 1.580011 2.329860 2.482565 2.646616 3.771503 4.883806 4.361099 6.161354 4.949677 5.757745 3.962191 6.555989 7.036378 6.395403 8.054020 8.409521 8.515404 8.619129 3.214602 2.370394 3.871810 4.228297 4.859720 3.622058 1.020419 0.000000 3.162761 3.680831 3.247085 4.171161 5.009189 6.020480 5.561140 7.268097 6.012894 6.893604 5.135947 7.673028 8.095703 7.485281 9.129723 9.522994 9.395819 9.799956 3.427737 3.065661 3.690775 4.365891 4.458498 3.012805 1.407646 1.941068 0.000000 3.055693 3.813453 3.515967 4.522445 4.950520 6.098004 5.227743 7.233771 6.280963 6.517637 4.646776 7.439602 8.141392 6.973913 8.846498 9.134535 9.100613 9.603879 2.554854 2.445826 2.961470 3.810245 3.611664 2.473737 2.093893 2.237153 1.101224 0.000000 4.214534 4.743440 4.264528 5.140513 6.098163 7.070356 6.658245 8.332034 6.994966 7.986744 6.204877 8.762999 9.130955 8.559580 10.214835 10.611556 10.454609 10.886925 4.325784 4.082150 4.562482 5.325956 5.188761 3.806942 2.051849 2.859749 1.100469 1.783684 0.000000 3.361491 3.476343 2.738948 4.000652 4.694978 5.527215 5.386969 6.758170 5.434643 6.644558 5.148015 7.270593 7.506149 7.320567 8.701873 9.191994 8.871554 9.359996 3.612436 3.267598 3.463211 3.980555 4.261582 2.576071 2.104276 2.432465 1.108535 1.772870 1.775165 0.000000 1.4548026 0.3351857 0.2970759 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= 30 MxSgA2= 30. 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. NBasis= 229 RedAO= T EigKep= 4.21D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 30 MxSgA2= 30. 1 -2.04675339e-01 4.13256373e+00 2.04220634e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 8 1 6 1 1 1 8 1 6 1 1 1 0.000654821 0.002194695 0.001728110 -0.001366096 -0.001882384 -0.002384559 0.000135139 0.000336370 0.000641593 0.000139576 0.000234031 0.000043938 0.000397414 0.000073180 0.000330862 -0.000634749 0.000389118 -0.000145473 -0.000419071 0.000064060 -0.000043732 -0.000387896 -0.000112871 -0.000211533 0.000063029 -0.000137383 -0.000016500 0.000724690 -0.000190758 0.000373392 0.000278530 -0.000417797 -0.000060043 0.000228647 -0.000513097 -0.000210992 0.000158570 0.000271384 0.000149149 -0.000144100 0.000009420 -0.000062924 0.000165812 -0.000398430 0.000261995 -0.000074997 0.000100368 -0.000109591 -0.000196699 0.000213720 0.000173937 0.000071033 0.000274085 -0.000141548 -0.001029122 0.000419547 0.001718446 0.000667919 -0.000319773 0.000080433 0.000439093 -0.000381865 -0.002617347 0.000073375 0.000293438 0.000348806 -0.000377313 -0.000040580 0.000124111 0.000240948 -0.000195249 0.000392889 -0.000654450 -0.000850718 0.002029667 0.000027360 -0.000367985 -0.000780130 0.000846911 0.001159847 -0.002418194 -0.000238026 0.000144677 -0.000027988 0.000107535 -0.000486694 0.000109503 0.000102116 0.000117644 0.000723724 0.002617347 0.000749343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.063489235325 -617.063491319645 -0.000002084320 -617.063491344276 -0.000000024630 -617.063491344532 -0.000000000256 -617.063491344941 -0.000000000409 -617.063491344946 -0.000000000005 -617.063491344949 -0.000000000003 -617.063491345 7 6.113754745321e+02 -3.048895183950e+03 1.023108507835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355747984. IVT= 430483 IEndB= 430483 NGot= 5502926848 MDV= 5155717086 LenX= 5155717086 LenY= 5155664204 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT7808S Tue Jul 9 17:44:05 2024 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 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.736545 -0.026387 0.073429 0.073112 0.122695 -0.193913 -0.185379 -0.196524 0.109275 -0.205262 0.136801 0.168578 0.108435 0.111372 -0.532116 0.151225 0.155417 0.151214 -0.704645 0.444865 -0.194546 0.114895 0.110616 0.103348 -0.717152 0.431565 -0.200806 0.132029 0.102682 0.091726 -1.00000 -10.16170 -10.15791 -10.15646 -10.14991 -10.14729 -10.14646 -10.14069 -10.13639 -0.92851 -0.92088 -0.86787 -0.81115 -0.73341 -0.69971 -0.65756 -0.61271 -0.60600 -0.58076 -0.56096 -0.52122 -0.45074 -0.43616 -0.42428 -0.41743 -0.40748 -0.38978 -0.37843 -0.37343 -0.36984 -0.36673 -0.36012 -0.35925 -0.35117 -0.34869 -0.31434 -0.30526 -0.29774 -0.28837 -0.26249 -0.25426 -0.21003 -0.19712 -0.19315 -0.18351 -0.15583 -0.14827 0.03871 0.04388 0.13036 0.13314 0.15468 0.16359 0.17566 0.18479 0.18857 0.19365 0.20336 0.21177 0.21223 0.21948 0.22376 0.23867 0.24399 0.25333 0.26503 0.26716 0.27758 0.29341 0.31633 0.34896 0.36125 0.38509 0.39029 0.39802 0.43203 0.51624 0.55129 0.55417 0.55779 0.57666 0.58172 0.59103 0.59366 0.60059 0.60587 0.62174 0.63113 0.63624 0.64208 0.65842 0.66314 0.68616 0.69774 0.70722 0.73534 0.74904 0.76166 0.77394 0.78196 0.79437 0.81415 0.81995 0.85369 0.86163 0.87034 0.87220 0.88848 0.90141 0.90974 0.91435 0.92262 0.92703 0.93738 0.95208 0.95631 0.97423 0.98481 0.99522 1.00389 1.02589 1.03067 1.05019 1.06919 1.07021 1.09295 1.12048 1.13497 1.15915 1.17124 1.17802 1.21522 1.23063 1.24781 1.25580 1.29518 1.30449 1.32469 1.35985 1.40934 1.42940 1.46293 1.47229 1.50021 1.51501 1.52756 1.53003 1.53281 1.54899 1.55996 1.56678 1.57194 1.61113 1.69079 1.74073 1.76242 1.79049 1.82522 1.83364 1.85323 1.86057 1.86592 1.87422 1.89185 1.92448 1.94508 1.95601 1.96742 2.02849 2.04657 2.07287 2.11463 2.12216 2.13646 2.15497 2.16207 2.17482 2.18888 2.19778 2.20198 2.21043 2.23289 2.25071 2.27679 2.31578 2.33959 2.35598 2.37494 2.38503 2.41191 2.44068 2.45108 2.47636 2.48503 2.48806 2.53345 2.54808 2.64093 2.66148 2.67373 2.69513 2.71333 2.80101 2.83501 2.87064 2.90793 2.93464 2.93906 2.97381 3.03485 3.14751 3.45120 3.91950 3.98948 4.13238 4.15880 4.19254 4.24873 4.26110 4.28976 4.31287 4.35793 4.39479 4.51155 4.76149 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 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.734092 -0.022298 0.070401 0.071520 0.120699 -0.193630 -0.185360 -0.196809 0.108852 -0.205404 0.136831 0.168837 0.108291 0.110923 -0.532203 0.150984 0.155312 0.150757 -0.702027 0.445033 -0.194901 0.114545 0.110372 0.102335 -0.714276 0.429547 -0.200732 0.132746 0.102107 0.091641 -1.00000 -2.22802312e-01 4.11246753e+00 1.99085669e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5663 10.4528 5.0603 11.6271 -92.7100 -120.1447 -89.3539 4.2074 2.2661 -11.3871 8.0262 -19.4085 11.3823 4.2074 2.2661 -11.3871 -0.1130 150.8109 31.5868 -38.4500 38.0414 18.7833 -7.5391 12.7369 50.8858 -0.9252 -858.4294 -4487.1107 -338.4776 -3.3091 16.6327 172.0598 -197.3756 24.9767 -74.5168 -903.4667 -192.6399 -759.5426 -46.2741 50.3743 7.8495 0 -617.0634913 2.234E-9 7.063E-6 5.9672931,-14.4297481,8.462455,3.1281328,1.6847777,-8.4659948 C01 [X(C10H17O3)] -0.1701224 3.8698853 1.7488258 -0.000009259 0.000003333 -0.000016508 0.000005746 0.000009964 0.000018079 -0.000000731 0.000001619 0.000001665 0.000000719 0.000001988 0.000005773 -0.000003434 -0.000006198 0.000001098 -0.000004513 0.000008611 0.000008184 0.000001423 -0.000000188 -0.000002325 -0.000000463 -0.000002583 0.000003618 -0.000003707 0.000001023 0.000008605 0.000003542 0.000003321 0.000002085 0.000005463 -0.000001996 -0.000001281 -0.000007837 -0.000001392 -0.000001952 -0.000007592 0.000002618 0.000007247 0.000000064 -0.000002103 -0.000005246 -0.000003878 -0.000002961 0.000001503 -0.000003894 -0.000000211 -0.000003449 -0.000011231 -0.000000659 -0.000001024 -0.000005904 0.000000967 0.000003350 -0.000010440 -0.000007605 0.000009942 0.000032531 0.000009334 -0.000008868 -0.000000445 -0.000002619 -0.000023016 -0.000000583 -0.000002511 -0.000004104 -0.000004277 -0.000002082 -0.000008405 -0.000002521 -0.000004847 -0.000001515 0.000005649 0.000006843 -0.000000214 0.000012976 -0.000012847 0.000008848 -0.000001521 0.000001789 0.000001360 0.000006836 -0.000000283 -0.000004507 0.000006176 -0.000000238 -0.000000178 0.000001103 -0.000000086 0.000001234 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4605,-1.6871,-1.2571;1.2377,-.9344,-.4117;1.2984,-1.3453,.6276;2.3048,-.898,-.7386;.7912,.5226,-.2587;1.5832,1.4571,.4243;-.424,.9603,-.7909;1.1739,2.7811,.5723;2.5397,1.1409,.8406;-.837,2.2878,-.6393;-1.0445,.2352,-1.3073;-.0493,3.2219,.0425;1.8116,3.4879,1.1022;-1.7902,2.6038,-1.0613;-.502,4.653,.2269;-1.3157,4.9078,-.4611;-.8686,4.8318,1.2472;.3182,5.3608,.0545;-1.9864,-2.048,-.4428;-1.0205,-1.9087,-.752;-2.0358,-1.6934,.9174;-1.6885,-.6624,1.1032;-3.0773,-1.7593,1.264;-1.4344,-2.3634,1.5583;1.2406,-4.1059,-.7408;.9704,-3.1651,-1.0289;.3567,-4.4359,.3037;-.69,-4.19,.0654;.4195,-5.5164,.5027;.5972,-3.9178,1.2538; Gaussian 09 GINC-KIMIK2173 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d)Freq 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 0 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4605,-1.6871,-1.2571;1.2377,-.9344,-.4117;1.2984,-1.3453,.6276;2.3048,-.898,-.7386;.7912,.5226,-.2587;1.5832,1.4571,.4243;-.424,.9603,-.7909;1.1739,2.7811,.5723;2.5397,1.1409,.8406;-.837,2.2878,-.6393;-1.0445,.2352,-1.3073;-.0493,3.2219,.0425;1.8116,3.4879,1.1022;-1.7902,2.6038,-1.0613;-.502,4.653,.2269;-1.3157,4.9078,-.4611;-.8686,4.8318,1.2472;.3182,5.3608,.0545;-1.9864,-2.048,-.4428;-1.0205,-1.9087,-.752;-2.0358,-1.6934,.9174;-1.6885,-.6624,1.1032;-3.0773,-1.7593,1.264;-1.4344,-2.3634,1.5583;1.2406,-4.1059,-.7408;.9704,-3.1651,-1.0289;.3567,-4.4359,.3037;-.69,-4.19,.0654;.4195,-5.5164,.5027;.5972,-3.9178,1.2538; Opt freq Redundant internal coordinates found in file. 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 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 16 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 1 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-19727.chk" Berny optimization. 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 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.3731 1.5804 1.58 1.1192 1.1167 1.5316 1.4025 1.397 1.3937 1.09 1.3985 1.0851 1.4041 1.0894 1.3993 1.0893 1.5123 1.0956 1.0989 1.097 1.0237 1.4066 1.1036 1.0996 1.1052 1.0204 1.4076 1.1012 1.1005 1.1085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 20 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 22 23 24 23 24 24 27 28 29 30 29 30 30 114.239 103.957 97.1872 113.6535 112.2422 114.7075 103.414 105.8029 106.0705 121.1914 120.9029 117.905 121.2577 119.2257 119.5153 120.8648 117.996 121.1287 120.9304 119.7434 119.3256 121.3485 119.4625 119.1889 117.6928 120.7905 121.509 111.4613 111.5333 111.5652 107.3082 107.8501 106.8815 106.9138 112.7822 108.8377 112.8838 107.5189 107.309 107.2354 105.0308 112.5761 109.1747 112.965 108.2196 106.6984 106.9508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 1 1 1 1 20 26 20 26 19 25 19 25 7 24 7 24 -1 -1 -2 -2 179.8202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7172 178.8572 182.4394 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 20 20 20 26 26 26 2 26 2 20 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 20 20 20 26 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 25 25 25 2 2 2 2 2 2 19 19 25 25 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 27 27 27 3 4 5 3 4 5 21 21 27 27 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 22 23 24 28 29 30 56.4103 173.33 -65.5137 -48.2613 68.6584 -170.1853 -14.8766 94.1791 89.3026 -26.928 -171.3349 8.9992 62.5646 -117.1014 -46.8521 133.482 -179.5507 0.8632 0.125 -179.4611 179.3639 0.5337 -0.3127 -179.143 0.1046 -179.6165 179.6895 -0.0316 0.2782 -179.8386 179.0716 -1.0452 -0.1446 178.8688 179.5775 -1.4091 -0.0439 -179.0498 -179.9274 1.0667 164.3239 -75.7564 43.6913 -16.7008 103.2189 -137.3333 56.5783 175.8043 -65.2612 46.1058 166.3097 -74.8348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00012 0.00128 0.00168 0.00275 0.00787 0.00975 0.01440 0.01610 0.01657 0.01740 0.01862 0.02056 0.02158 0.02293 0.02518 0.02592 0.02693 0.02733 0.02832 0.03546 0.03765 0.04900 0.05591 0.05678 0.05975 0.06129 0.06206 0.08417 0.09321 0.09434 0.09519 0.09711 0.10001 0.11645 0.11732 0.12182 0.12435 0.13065 0.13093 0.13263 0.13931 0.14456 0.14749 0.14900 0.17680 0.18217 0.18982 0.19044 0.19157 0.19282 0.19405 0.19552 0.19768 0.20793 0.25084 0.27155 0.27931 0.29490 0.30034 0.30264 0.31127 0.31489 0.31896 0.32383 0.32653 0.32932 0.33243 0.33672 0.34425 0.34855 0.35005 0.35375 0.35491 0.36367 0.39047 0.40376 0.41219 0.41298 0.41777 0.46284 0.46820 0.47100 0.49914 0.51062 Angle between quadratic step and forces= 81.05 degrees. 1 2 3 0.00257435 0.00000959 0.00000000 0.00000925 0.00000002 0.00000002 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 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 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 2.59471 2.98645 2.98579 2.11495 2.11021 2.89422 2.65029 2.63988 2.63374 2.05984 2.64278 2.05051 2.65330 2.05867 2.64425 2.05839 2.85782 2.07030 2.07656 2.07304 1.93447 2.65804 2.08556 2.07801 2.08849 1.92831 2.66006 2.08101 2.07958 2.09483 1.99385 1.81439 1.69624 1.98363 1.95900 2.00202 1.80491 1.84661 1.85128 2.11519 2.11015 2.05783 2.11635 2.08088 2.08594 2.10949 2.05942 2.11409 2.11063 2.08992 2.08262 2.11793 2.08501 2.08024 2.05413 2.10819 2.12073 1.94537 1.94662 1.94718 1.87288 1.88234 1.86543 1.86600 1.96842 1.89958 1.97019 1.87656 1.87290 1.87161 1.83313 1.96482 1.90546 1.97161 1.88879 1.86224 1.86664 3.13845 2.99703 3.12165 3.18417 0.98454 3.02518 -1.14343 -0.84232 1.19832 -2.97029 -0.25965 1.64374 1.55862 -0.46998 -2.99036 0.15707 1.09196 -2.04380 -0.81772 2.32970 -3.13375 0.01507 0.00218 -3.13219 3.13049 0.00931 -0.00546 -3.12663 0.00182 -3.13490 3.13617 -0.00055 0.00486 -3.13878 3.12539 -0.01824 -0.00252 3.12185 3.13422 -0.02459 -0.00077 -3.12501 -3.14033 0.01862 2.86799 -1.32220 0.76256 -0.29148 1.80151 -2.39692 0.98748 3.06836 -1.13902 0.80470 2.90265 -1.30611 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 0.00000 0.00000 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00067 0.00061 -0.00002 -0.00002 -0.00002 -0.00004 0.00004 0.00004 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00000 0.00003 0.00003 -0.00005 0.00019 -0.00005 -0.00001 0.00003 0.00004 -0.00012 0.00003 -0.00002 -0.00001 -0.00001 -0.00058 -0.00019 -0.00020 -0.00002 -0.00004 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00014 0.00001 -0.00002 0.00002 -0.00018 0.00007 0.00010 0.00004 -0.00001 0.00007 0.00003 -0.00003 -0.00003 -0.00004 0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00002 -0.00011 0.00003 -0.00002 0.00001 -0.00038 -0.00038 -0.00038 0.00018 0.00017 0.00017 -0.00002 -0.00050 -0.00018 0.00053 0.00005 -0.00003 0.00006 -0.00001 0.00001 -0.00007 -0.00007 0.00001 0.00000 0.00009 0.00007 0.00006 0.00000 -0.00001 0.00005 0.00006 -0.00004 -0.00003 -0.00004 -0.00008 -0.00003 -0.00007 -0.00009 -0.00048 -0.00010 -0.00049 0.00009 0.00048 0.00013 0.00051 -0.00778 -0.00801 -0.00788 -0.00818 -0.00841 -0.00829 -0.00243 -0.00242 -0.00240 -0.00011 -0.00009 -0.00010 0.00007 -0.00067 0.00061 -0.00002 -0.00002 -0.00002 -0.00004 0.00004 0.00004 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00000 0.00003 0.00003 -0.00005 0.00019 -0.00005 -0.00001 0.00003 0.00004 -0.00012 0.00003 -0.00002 -0.00001 -0.00001 -0.00058 -0.00019 -0.00020 -0.00002 -0.00004 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00014 0.00001 -0.00002 0.00002 -0.00018 0.00007 0.00010 0.00004 -0.00001 0.00007 0.00003 -0.00003 -0.00003 -0.00004 0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00002 -0.00011 0.00003 -0.00002 0.00001 -0.00037 -0.00038 -0.00038 0.00018 0.00017 0.00017 -0.00002 -0.00050 -0.00018 0.00053 0.00005 -0.00003 0.00006 -0.00001 0.00001 -0.00007 -0.00007 0.00001 0.00000 0.00009 0.00007 0.00006 0.00000 -0.00001 0.00005 0.00006 -0.00004 -0.00003 -0.00004 -0.00008 -0.00003 -0.00007 -0.00009 -0.00048 -0.00010 -0.00049 0.00009 0.00048 0.00013 0.00051 -0.00778 -0.00801 -0.00788 -0.00818 -0.00841 -0.00829 -0.00243 -0.00242 -0.00240 -0.00011 -0.00009 -0.00010 2.59478 2.98578 2.98640 2.11493 2.11019 2.89420 2.65025 2.63992 2.63378 2.05984 2.64273 2.05050 2.65326 2.05867 2.64429 2.05840 2.85782 2.07033 2.07659 2.07299 1.93466 2.65799 2.08555 2.07804 2.08853 1.92819 2.66010 2.08099 2.07958 2.09482 1.99327 1.81420 1.69603 1.98361 1.95895 2.00202 1.80495 1.84663 1.85130 2.11520 2.11015 2.05783 2.11635 2.08088 2.08594 2.10949 2.05938 2.11413 2.11063 2.08992 2.08263 2.11793 2.08501 2.08024 2.05413 2.10833 2.12059 1.94538 1.94661 1.94720 1.87270 1.88241 1.86553 1.86604 1.96841 1.89964 1.97023 1.87653 1.87286 1.87157 1.83317 1.96481 1.90543 1.97159 1.88883 1.86226 1.86666 3.13834 2.99706 3.12163 3.18418 0.98417 3.02480 -1.14381 -0.84214 1.19849 -2.97012 -0.25967 1.64324 1.55844 -0.46946 -2.99031 0.15704 1.09202 -2.04382 -0.81771 2.32963 -3.13382 0.01508 0.00218 -3.13210 3.13056 0.00937 -0.00546 -3.12665 0.00187 -3.13484 3.13613 -0.00058 0.00481 -3.13886 3.12536 -0.01831 -0.00261 3.12137 3.13412 -0.02508 -0.00068 -3.12453 -3.14020 0.01913 2.86021 -1.33020 0.75467 -0.29966 1.79310 -2.40521 0.98505 3.06594 -1.14142 0.80459 2.90256 -1.30622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.015694 0.002574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.593076e-08 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0267035692 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion PMMA 3.900000 2.222000 0.000000 1.373062 0.000000 2.090678 1.119182 0.000000 2.071959 1.116676 1.754818 0.000000 2.447230 1.531553 2.128806 2.130607 0.000000 3.738087 2.556842 2.824147 2.723877 1.402474 0.000000 2.829864 2.548493 3.208491 3.301869 1.396964 2.398392 0.000000 4.880624 3.844135 4.128657 4.066117 2.436774 1.393716 2.779781 0.000000 4.089122 2.751425 2.787026 2.589629 2.155895 1.090021 3.387885 2.151152 0.000000 4.226650 3.839099 4.400488 4.475511 2.431422 2.771063 1.398499 2.399058 3.861038 0.000000 2.441869 2.716347 3.425053 3.581271 2.133540 3.375811 1.085082 3.864709 4.275520 2.168448 0.000000 5.103623 4.374659 4.797740 4.808913 2.843134 2.434234 2.439240 1.404066 3.416205 1.399278 3.425290 0.000000 5.845650 4.709310 4.883459 4.782015 3.418449 2.153084 3.869120 1.089404 2.471194 3.389401 4.954017 2.157894 0.000000 4.849270 4.702015 5.290289 5.397759 3.411620 3.860272 2.154244 3.389146 4.950263 1.089252 2.495333 2.151998 4.293582 0.000000 6.582205 5.886745 6.275525 6.294792 4.355289 3.821154 3.831223 2.536204 4.686542 2.541047 4.707955 1.512293 2.734314 2.741910 0.000000 6.876143 6.376053 6.864453 6.847829 4.869316 4.592947 4.060441 3.433544 5.545088 2.669404 4.756365 2.167864 3.773559 2.427780 1.095556 0.000000 7.108704 6.359048 6.575448 6.844321 4.857135 4.251739 4.397738 2.972010 5.040299 3.167326 5.261631 2.171279 3.001762 3.338029 1.098869 1.767509 0.000000 7.170297 6.379071 6.801567 6.614257 4.871344 4.120208 4.542045 2.766837 4.833273 3.355518 5.475671 2.170255 2.614524 3.645738 1.097005 1.772132 1.763817 0.000000 2.603923 3.411104 3.525539 4.452444 3.789035 5.077321 3.407593 5.859877 5.683454 4.489778 2.616738 5.635568 6.888900 4.696784 6.896024 6.988113 7.171935 7.774855 0.000000 1.580359 2.482848 2.756488 3.475549 3.071943 4.414899 2.930545 5.344486 4.950919 4.201937 2.214730 5.281799 6.370349 4.588045 6.654531 6.829098 7.032333 7.435574 1.023677 0.000000 3.310552 3.613577 3.364803 4.713340 3.779599 4.823402 3.543680 5.517420 5.382745 4.439525 3.106625 5.373223 6.456085 4.737173 6.565490 6.781945 6.636887 7.486442 1.406576 1.965754 0.000000 3.352427 3.306223 3.100656 4.403853 3.067174 3.956863 2.796281 4.509181 4.604170 3.530482 2.651505 4.347396 5.429071 3.919556 5.516259 5.797715 5.556863 6.434688 2.097302 2.332627 1.103630 0.000000 4.344726 4.701819 4.441071 5.806805 4.742422 5.724511 4.319500 6.258291 6.335696 5.001938 3.836832 5.955934 7.173528 5.108763 6.987496 7.108433 6.951291 7.980451 2.046092 2.883893 1.099637 1.777029 0.000000 3.460421 3.614255 3.061200 4.626535 4.072312 4.998779 4.193610 5.851608 5.346848 5.178758 3.887987 5.950815 6.706824 5.626887 7.202244 7.547413 7.224089 8.062035 2.099732 2.390806 1.105182 1.779105 1.775051 0.000000 2.593429 3.188525 3.081672 3.379802 4.675203 5.693994 5.332879 7.011392 5.631828 6.723532 4.938423 7.481604 7.835042 7.369431 8.982874 9.373397 9.395928 9.544734 3.838946 3.152907 4.393738 4.882388 5.307558 3.934219 0.000000 1.580011 2.329860 2.482565 2.646616 3.771503 4.883806 4.361099 6.161354 4.949677 5.757745 3.962191 6.555989 7.036378 6.395403 8.054020 8.409521 8.515404 8.619129 3.214602 2.370394 3.871810 4.228297 4.859720 3.622058 1.020419 0.000000 3.162761 3.680831 3.247085 4.171161 5.009189 6.020480 5.561140 7.268097 6.012894 6.893604 5.135947 7.673028 8.095703 7.485281 9.129723 9.522994 9.395819 9.799956 3.427737 3.065661 3.690775 4.365891 4.458498 3.012805 1.407646 1.941068 0.000000 3.055693 3.813453 3.515967 4.522445 4.950520 6.098004 5.227743 7.233771 6.280963 6.517637 4.646776 7.439602 8.141392 6.973913 8.846498 9.134535 9.100613 9.603879 2.554854 2.445826 2.961470 3.810245 3.611664 2.473737 2.093893 2.237153 1.101224 0.000000 4.214534 4.743440 4.264528 5.140513 6.098163 7.070356 6.658245 8.332034 6.994966 7.986744 6.204877 8.762999 9.130955 8.559580 10.214835 10.611556 10.454609 10.886925 4.325784 4.082150 4.562482 5.325956 5.188761 3.806942 2.051849 2.859749 1.100469 1.783684 0.000000 3.361491 3.476343 2.738948 4.000652 4.694978 5.527215 5.386969 6.758170 5.434643 6.644558 5.148015 7.270593 7.506149 7.320567 8.701873 9.191994 8.871554 9.359996 3.612436 3.267598 3.463211 3.980555 4.261582 2.576071 2.104276 2.432465 1.108535 1.772870 1.775165 0.000000 1.4548026 0.3351857 0.2970759 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. NBasis= 229 RedAO= T EigKep= 4.21D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 30 MxSgA2= 30. 1 Closed 1 1 1 -617.063491344944 -617.063491345 1 6.113754725102e+02 -3.048895187225e+03 1.023108513132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355747984. IVT= 430483 IEndB= 430483 NGot= 5502926848 MDV= 5155717086 LenX= 5155717086 LenY= 5155664204 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 3.9000, EpsInf= 2.2220) 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= 5502926315 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=359076243. 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.76D-15 1.08D-09 XBig12= 1.42D+02 4.78D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.76D-15 1.08D-09 XBig12= 2.26D+01 9.03D-01. 90 vectors produced by pass 2 Test12= 9.76D-15 1.08D-09 XBig12= 1.53D-01 5.65D-02. 90 vectors produced by pass 3 Test12= 9.76D-15 1.08D-09 XBig12= 4.68D-04 1.92D-03. 90 vectors produced by pass 4 Test12= 9.76D-15 1.08D-09 XBig12= 5.14D-07 5.40D-05. 60 vectors produced by pass 5 Test12= 9.76D-15 1.08D-09 XBig12= 3.01D-10 1.57D-06. 3 vectors produced by pass 6 Test12= 9.76D-15 1.08D-09 XBig12= 2.04D-13 4.02D-08. 1 vectors produced by pass 7 Test12= 9.76D-15 1.08D-09 XBig12= 2.02D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 514 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.381 -11.240 189.681 17.249 11.995 100.451 184.488 -13.184 212.458 31.132 18.990 135.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1723.800S Tue Jul 9 17:45:20 2024 -10.16170 -10.15791 -10.15646 -10.14991 -10.14729 -10.14646 -10.14069 -10.13639 -0.92851 -0.92088 -0.86787 -0.81115 -0.73341 -0.69971 -0.65756 -0.61271 -0.60600 -0.58076 -0.56096 -0.52122 -0.45074 -0.43616 -0.42428 -0.41743 -0.40748 -0.38978 -0.37843 -0.37343 -0.36984 -0.36673 -0.36012 -0.35925 -0.35117 -0.34869 -0.31434 -0.30526 -0.29774 -0.28837 -0.26249 -0.25426 -0.21003 -0.19712 -0.19315 -0.18351 -0.15583 -0.14827 0.03871 0.04388 0.13036 0.13314 0.15468 0.16359 0.17566 0.18479 0.18857 0.19365 0.20336 0.21177 0.21223 0.21948 0.22376 0.23867 0.24399 0.25333 0.26503 0.26716 0.27758 0.29341 0.31633 0.34896 0.36125 0.38509 0.39029 0.39802 0.43203 0.51624 0.55129 0.55417 0.55779 0.57666 0.58172 0.59103 0.59366 0.60059 0.60587 0.62174 0.63113 0.63624 0.64208 0.65842 0.66314 0.68616 0.69774 0.70722 0.73534 0.74904 0.76166 0.77394 0.78196 0.79437 0.81415 0.81995 0.85369 0.86163 0.87034 0.87220 0.88848 0.90141 0.90974 0.91435 0.92262 0.92703 0.93738 0.95208 0.95631 0.97423 0.98481 0.99522 1.00389 1.02589 1.03067 1.05019 1.06919 1.07021 1.09295 1.12048 1.13497 1.15915 1.17124 1.17802 1.21522 1.23063 1.24781 1.25580 1.29518 1.30449 1.32469 1.35985 1.40934 1.42940 1.46293 1.47229 1.50021 1.51501 1.52756 1.53003 1.53281 1.54899 1.55996 1.56678 1.57194 1.61113 1.69079 1.74073 1.76242 1.79049 1.82522 1.83364 1.85323 1.86057 1.86592 1.87422 1.89185 1.92448 1.94508 1.95601 1.96742 2.02849 2.04657 2.07287 2.11463 2.12217 2.13646 2.15497 2.16207 2.17482 2.18888 2.19778 2.20198 2.21043 2.23289 2.25071 2.27679 2.31578 2.33959 2.35598 2.37494 2.38503 2.41191 2.44068 2.45108 2.47636 2.48503 2.48806 2.53345 2.54808 2.64093 2.66148 2.67373 2.69513 2.71333 2.80101 2.83501 2.87064 2.90793 2.93464 2.93906 2.97381 3.03485 3.14751 3.45120 3.91950 3.98948 4.13238 4.15880 4.19254 4.24873 4.26110 4.28976 4.31287 4.35793 4.39479 4.51155 4.76149 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 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.734092 -0.022298 0.070401 0.071520 0.120699 -0.193629 -0.185360 -0.196809 0.108852 -0.205404 0.136831 0.168837 0.108291 0.110923 -0.532203 0.150984 0.155312 0.150757 -0.702027 0.445033 -0.194901 0.114545 0.110372 0.102335 -0.714276 0.429547 -0.200732 0.132746 0.102107 0.091641 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 6 7 8 10 12 15 19 21 25 27 O C C C C C C C C O C O C -0.734092 0.119623 0.120699 -0.084778 -0.048528 -0.088519 -0.094481 0.168837 -0.075150 -0.256995 0.132351 -0.284729 0.125763 -1.00000 -2.22802155e-01 4.11246633e+00 1.99085631e+00 1.42380970e+02 -1.12395125e+01 1.89680555e+02 1.72492231e+01 1.19950801e+01 1.00450944e+02 -10.9754 0.0006 0.0008 0.0011 1.5515 16.6626 34.8375 37.5385 42.9246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5429 37.2961 42.8657 62.3724 86.7655 91.3135 103.8730 118.8590 137.7834 152.4655 162.2949 193.2080 208.1344 244.8270 278.6691 300.9275 319.4507 374.8008 422.4953 423.6376 494.7216 577.9182 654.0729 712.3754 742.8292 812.7322 837.6266 863.8503 952.2510 973.9697 1017.2351 1038.3602 1053.3559 1064.7033 1072.3103 1092.8937 1097.8514 1103.6106 1144.2055 1161.5322 1173.7588 1176.5469 1199.2634 1201.7908 1205.8653 1225.8791 1239.9177 1278.5668 1331.6345 1351.0918 1410.2872 1438.5057 1453.7756 1501.6827 1508.2367 1511.8063 1518.2145 1518.7813 1519.8856 1526.1321 1536.8041 1556.6278 1559.9518 1590.5883 1621.4413 1628.4458 1668.5921 2681.2759 2763.3637 2792.0138 2868.1376 2930.2305 2963.2881 2994.3797 3012.8333 3028.3073 3047.1281 3049.1676 3080.5605 3111.3456 3144.3986 3158.3663 3165.4793 3223.4286 2.5447 3.2880 1.2402 3.8721 4.0909 1.3335 3.6851 3.1349 3.0248 2.8641 2.1719 2.7586 2.7137 1.3210 4.2087 3.5395 5.1577 3.4174 5.3774 3.1137 2.5841 5.6513 6.9080 3.5278 3.9522 1.3243 4.7073 1.2480 1.2633 1.2986 1.4262 2.4826 1.7428 1.1987 1.5022 3.6915 7.0104 1.4390 2.0133 1.7123 1.2099 1.2959 2.4736 1.3648 1.2932 1.2884 2.6081 1.0783 2.5852 1.7696 1.4941 1.2479 2.2152 1.1340 1.1375 1.0494 1.0736 1.0684 1.0858 1.0933 1.0619 1.0763 2.3363 1.0874 1.1205 4.9492 5.5611 1.0781 1.0633 1.0944 1.0633 1.0690 1.0492 1.0930 1.0646 1.0399 1.0977 1.1023 1.0975 1.1015 1.0856 1.0894 1.0935 1.0901 0.0018 0.0027 0.0013 0.0089 0.0181 0.0066 0.0234 0.0261 0.0338 0.0392 0.0337 0.0607 0.0693 0.0467 0.1926 0.1888 0.3101 0.2828 0.5655 0.3292 0.3726 1.1121 1.7412 1.0548 1.2849 0.5154 1.9459 0.5487 0.6749 0.7258 0.8695 1.5771 1.1393 0.8006 1.0177 2.5978 4.9783 1.0326 1.5530 1.3611 0.9821 1.0569 2.0961 1.1614 1.1080 1.1407 2.3624 1.0386 2.7009 1.9032 1.7509 1.5215 2.7584 1.5067 1.5245 1.4131 1.4580 1.4520 1.4778 1.5003 1.4776 1.5366 3.3496 1.6209 1.7356 7.7327 9.1224 4.5668 4.7837 5.0263 5.1537 5.4081 5.4281 5.7742 5.6936 5.6189 6.0048 6.0383 6.1362 6.2825 6.3241 6.4025 6.4558 6.6734 0.0308 0.0866 0.2758 1.6936 3.1931 1.1342 1.3132 1.8137 1.4410 1.2916 8.7149 3.8445 12.0215 15.5420 19.3023 7.5299 41.6381 30.6144 24.8589 1.4947 8.5785 29.8566 0.5954 0.3138 2.5064 48.6575 6.9976 6.8513 0.1879 12.3772 8.8630 30.3117 21.0200 95.7615 11.0283 135.2348 50.2522 23.1554 376.9459 84.0161 11.3199 9.4088 31.0978 1.7042 1.8936 2.7969 1.3454 6.4880 13.9686 0.3587 114.4660 1.1384 27.5423 28.3253 19.7957 5.4027 7.9840 4.2877 16.4233 20.1943 9.1558 14.2760 23.9932 68.8269 55.2211 9.7158 1.3465 1745.4861 674.3367 774.5837 1439.3703 348.9181 146.1679 167.5906 21.7219 62.1597 92.2166 34.2637 37.4243 30.6352 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