Gaussian 09 GINC-KIMIK2172 EGARCIAP Opt freq EM64L-G09RevD.01 14-May-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=methylbutanoate,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-21597.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 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=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 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 23 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00148 0.00459 0.00603 0.00737 0.01287 0.01480 0.01730 0.01969 0.02076 0.02093 0.02103 0.02108 0.02122 0.02139 0.02374 0.02589 0.03557 0.04800 0.04923 0.05785 0.05930 0.06818 0.07027 0.07071 0.07476 0.08905 0.09901 0.10165 0.10359 0.10433 0.10623 0.11902 0.14163 0.14860 0.15205 0.15992 0.15998 0.16000 0.16000 0.16009 0.16033 0.16095 0.16141 0.16196 0.16286 0.16488 0.17731 0.19044 0.22368 0.22967 0.23571 0.24280 0.25186 0.27853 0.30411 0.31249 0.31829 0.32008 0.32653 0.33118 0.33505 0.33742 0.33797 0.33953 0.34098 0.34235 0.34657 0.34852 0.34928 0.34959 0.35451 0.37562 0.39576 0.41269 0.41559 0.43059 0.44846 0.44999 0.45721 0.46231 0.46982 0.48489 0.51039 -6.63792186e-10 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 2.59757 2.98415 2.97997 2.11403 2.10954 2.89356 2.65049 2.63992 2.63383 2.05968 2.64306 2.05050 2.65360 2.05838 2.64439 2.05820 2.85769 2.07009 2.07631 2.07279 1.93452 2.65985 2.08518 2.07754 2.08793 1.92905 2.66161 2.08089 2.07896 2.09402 1.98557 1.81393 1.69032 1.98181 1.95813 2.00172 1.80568 1.84773 1.85274 2.11443 2.11092 2.05782 2.11611 2.08137 2.08567 2.10976 2.06024 2.11300 2.11092 2.08965 2.08260 2.11771 2.08512 2.08036 2.05404 2.10811 2.12091 1.94554 1.94588 1.94684 1.87332 1.88291 1.86540 1.86635 1.96743 1.89965 1.96957 1.87700 1.87358 1.87215 1.83463 1.96417 1.90534 1.97120 1.88894 1.86257 1.86744 3.14043 3.00617 3.11761 3.18067 0.97144 3.01122 -1.15634 -0.84528 1.19450 -2.97306 -0.25358 1.64414 1.54502 -0.47400 -2.97809 0.17039 1.10592 -2.02879 -0.80566 2.34282 -3.13246 0.01639 0.00245 -3.13188 3.12933 0.00809 -0.00560 -3.12684 0.00161 -3.13476 3.13592 -0.00045 0.00482 -3.13903 3.12544 -0.01842 -0.00249 3.12244 3.13390 -0.02436 -0.00068 -3.12547 -3.14001 0.01837 2.87279 -1.31724 0.76674 -0.28612 1.80704 -2.39217 0.98660 3.06748 -1.13958 0.81100 2.90864 -1.29946 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00002 0.00000 0.00005 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00008 0.00012 -0.00007 -0.00025 -0.00024 -0.00023 -0.00014 -0.00013 -0.00012 0.00003 -0.00006 -0.00005 0.00022 0.00012 0.00011 0.00014 0.00014 0.00012 0.00011 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00005 0.00005 0.00006 0.00007 0.00006 0.00011 0.00011 0.00012 -0.00035 -0.00035 -0.00036 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00009 0.00007 -0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00001 -0.00002 -0.00004 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00017 -0.00016 -0.00016 -0.00005 -0.00005 -0.00005 0.00002 -0.00019 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00026 0.00001 -0.00004 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 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 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00017 0.00020 -0.00011 -0.00025 -0.00024 -0.00025 -0.00011 -0.00011 -0.00011 0.00001 -0.00010 -0.00007 0.00019 0.00016 0.00014 0.00016 0.00014 0.00015 0.00013 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00005 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00006 -0.00006 -0.00004 -0.00040 -0.00040 -0.00041 2.59758 2.98397 2.97994 2.11403 2.10954 2.89357 2.65049 2.63992 2.63383 2.05968 2.64306 2.05050 2.65360 2.05838 2.64439 2.05820 2.85769 2.07009 2.07631 2.07279 1.93457 2.65984 2.08518 2.07754 2.08794 1.92906 2.66160 2.08089 2.07896 2.09402 1.98531 1.81394 1.69028 1.98180 1.95812 2.00173 1.80569 1.84773 1.85275 2.11443 2.11092 2.05782 2.11611 2.08138 2.08567 2.10976 2.06024 2.11300 2.11092 2.08965 2.08260 2.11771 2.08512 2.08036 2.05404 2.10811 2.12091 1.94554 1.94587 1.94684 1.87332 1.88291 1.86540 1.86633 1.96743 1.89967 1.96957 1.87700 1.87357 1.87215 1.83468 1.96416 1.90535 1.97121 1.88893 1.86258 1.86742 3.14043 3.00634 3.11781 3.18057 0.97119 3.01098 -1.15659 -0.84539 1.19439 -2.97317 -0.25357 1.64404 1.54495 -0.47381 -2.97793 0.17052 1.10609 -2.02865 -0.80551 2.34294 -3.13248 0.01637 0.00245 -3.13188 3.12935 0.00814 -0.00560 -3.12681 0.00161 -3.13477 3.13592 -0.00045 0.00481 -3.13903 3.12540 -0.01844 -0.00250 3.12245 3.13390 -0.02434 -0.00067 -3.12548 -3.14001 0.01836 2.87280 -1.31722 0.76675 -0.28609 1.80707 -2.39214 0.98654 3.06742 -1.13962 0.81060 2.90824 -1.29987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001641 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.176856e-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 1.3746 1.5791 1.5769 1.1187 1.1163 1.5312 1.4026 1.397 1.3938 1.0899 1.3986 1.0851 1.4042 1.0892 1.3994 1.0892 1.5122 1.0954 1.0987 1.0969 1.0237 1.4075 1.1034 1.0994 1.1049 1.0208 1.4085 1.1012 1.1001 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 113.7645 103.9305 96.8484 113.5492 112.1926 114.6903 103.4577 105.8673 106.1544 121.1481 120.9467 117.9041 121.2444 119.254 119.5003 120.8803 118.0432 121.066 120.947 119.7281 119.3242 121.3357 119.4683 119.1958 117.6876 120.7858 121.5195 111.4713 111.4905 111.5457 107.3333 107.8828 106.8794 106.9339 112.7255 108.8419 112.8478 107.5442 107.3484 107.2661 105.1166 112.5386 109.1681 112.9414 108.2283 106.7177 106.9962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 179.9336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.2409 178.6261 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 55.6595 172.5301 -66.2535 -48.431 68.4396 -170.344 -14.5291 94.2022 88.5229 -27.1581 -170.6318 9.7625 63.3648 -116.241 -46.1607 134.2335 -179.477 0.939 0.1404 -179.4436 179.2972 0.4637 -0.321 -179.1545 0.092 -179.6087 179.675 -0.0258 0.2763 -179.8533 179.0744 -1.0551 -0.1426 178.9025 179.5594 -1.3956 -0.0388 -179.0764 -179.9096 1.0528 164.5988 -75.472 43.9309 -16.3932 103.536 -137.061 56.5283 175.7534 -65.2932 46.467 166.6531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 MethylButanoate 5.560700 1.925989 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,-1.6841,-1.2594;1.2317,-.9335,-.4042;1.2784,-1.3465,.6344;2.3021,-.9018,-.7195;.7879,.5244,-.2555;1.5827,1.459,.4242;-.4273,.9632,-.7868;1.1758,2.784,.57;2.5394,1.1425,.8396;-.8381,2.2918,-.6376;-1.0505,.2388,-1.301;-.0476,3.226,.0411;1.8155,3.4906,1.0971;-1.7911,2.6085,-1.059;-.497,4.6584,.2227;-1.3145,4.912,-.461;-.8566,4.841,1.2448;.3235,5.3639,.043;-1.9834,-2.0534,-.444;-1.0176,-1.9096,-.7515;-2.0371,-1.6999,.9174;-1.6939,-.6679,1.1037;-3.0789,-1.7698,1.2615;-1.4345,-2.3683,1.5583;1.2367,-4.1036,-.7494;.9656,-3.1602,-1.0296;.3609,-4.4407,.3009;-.6881,-4.1981,.07;.4293,-5.5213,.4955;.6059,-3.9244,1.2502; 0.000000 1.374573 0.000000 2.090383 1.118699 0.000000 2.072396 1.116321 1.754689 0.000000 2.447941 1.531206 2.129028 2.131179 0.000000 3.738024 2.556083 2.829731 2.720032 1.402580 0.000000 2.831887 2.548753 3.203725 3.306366 1.396983 2.398489 0.000000 4.880800 3.843462 4.132236 4.064021 2.436746 1.393761 2.779622 0.000000 4.088731 2.750889 2.797788 2.581931 2.156227 1.089938 3.388086 2.150963 0.000000 4.228545 3.839400 4.397081 4.479502 2.431752 2.771516 1.398646 2.399190 3.861404 0.000000 2.445913 2.717897 3.417997 3.588699 2.134071 3.376240 1.085078 3.864558 4.276275 2.167922 0.000000 5.104769 4.374555 4.797715 4.810208 2.843385 2.434610 2.439279 1.404225 3.416346 1.399351 3.424944 0.000000 5.845270 4.708306 4.888791 4.778089 3.418223 2.152833 3.868805 1.089249 2.470621 3.389388 4.953712 2.157895 0.000000 4.851451 4.702372 5.285050 5.402926 3.411832 3.860627 2.154359 3.389256 4.950531 1.089155 2.494506 2.152057 4.293594 0.000000 6.583426 5.886571 6.275405 6.295925 4.355476 3.821343 3.831343 2.536221 4.686388 2.541177 4.707569 1.512224 2.734246 2.742236 0.000000 6.877249 6.376239 6.862320 6.851723 4.869633 4.593568 4.060361 3.434055 5.545544 2.669029 4.755412 2.167841 3.774225 2.427115 1.095443 0.000000 7.112130 6.358060 6.573820 6.842120 4.856761 4.249897 4.398763 2.969324 5.037418 3.168918 5.262927 2.170587 2.997542 3.341384 1.098738 1.767597 0.000000 7.168636 6.378290 6.803740 6.614751 4.870904 4.120632 4.540793 2.767700 4.833738 3.354149 5.473629 2.169853 2.616577 3.643914 1.096873 1.772303 1.763582 0.000000 2.602692 3.404748 3.507412 4.446039 3.789535 5.080143 3.411529 5.865902 5.684874 4.497757 2.618949 5.644007 6.895154 4.706248 6.906729 6.997475 7.187091 7.783008 0.000000 1.579145 2.476409 2.740350 3.469432 3.070872 4.414918 2.933018 5.346705 4.949741 4.206783 2.217833 5.286198 6.372347 4.594190 6.660317 6.834266 7.041434 7.438680 1.023706 0.000000 3.313142 3.608164 3.346270 4.705840 3.782038 4.829606 3.547886 5.527060 5.388005 4.448473 3.106911 5.384293 6.466591 4.746472 6.578984 6.792584 6.654615 7.498938 1.407534 1.966851 0.000000 3.355324 3.301958 3.084616 4.398417 3.070506 3.965020 2.799696 4.520501 4.611769 3.538906 2.649180 4.359100 5.441434 3.927022 5.529780 5.807518 5.573926 6.448035 2.097305 2.332555 1.103428 0.000000 4.346268 4.696286 4.422494 5.799388 4.745211 5.732133 4.323858 6.270377 6.342403 5.012431 3.836044 5.969653 7.187148 5.119880 7.004868 7.122298 6.974378 7.996944 2.046779 2.884564 1.099386 1.776952 0.000000 3.463906 3.608068 3.042549 4.615272 4.073873 5.003774 4.196722 5.859692 5.351134 5.185925 3.888412 5.960013 6.715826 5.634388 7.213731 7.556108 7.239202 8.073009 2.099909 2.391495 1.104887 1.779155 1.774963 0.000000 2.591620 3.188756 3.085144 3.374504 4.675807 5.695489 5.333111 7.013034 5.634125 6.724400 4.938812 7.483108 7.836850 7.369920 8.984626 9.374007 9.400165 9.544350 3.829549 3.145676 4.390169 4.881157 5.302308 3.933376 0.000000 1.576931 2.328056 2.481229 2.642471 3.769188 4.881689 4.359017 6.159221 4.948162 5.755923 3.961233 6.554109 7.034105 6.393602 8.052230 8.407258 8.515375 8.615256 3.203814 2.360993 3.865175 4.223163 4.851850 3.617276 1.020811 0.000000 3.169119 3.681774 3.244557 4.163332 5.014359 6.026108 5.568284 7.275448 6.017372 6.902468 5.143491 7.681961 8.102822 7.494771 9.139812 9.532040 9.408621 9.808039 3.427745 3.068205 3.693547 4.370378 4.459625 3.016443 1.408466 1.943124 0.000000 3.067063 3.816759 3.509604 4.519973 4.958448 6.106094 5.238363 7.243834 6.287422 6.530026 4.657978 7.451721 8.151039 6.987200 8.859900 9.147003 9.116626 9.615371 2.557632 2.453645 2.962889 3.813408 3.609969 2.473869 2.094109 2.240818 1.101158 0.000000 4.219603 4.743492 4.262531 5.130636 6.102692 7.075265 6.665313 8.339073 6.998396 7.995890 6.212580 8.772077 9.137732 8.569769 10.225440 10.621175 10.468591 10.895106 4.327841 4.085688 4.567759 5.332277 5.193065 3.813712 2.052222 2.861590 1.100138 1.783460 0.000000 3.367264 3.474732 2.734390 3.986595 4.700193 5.533244 5.394912 6.766777 5.438817 6.655024 5.156008 7.281286 7.514574 7.331924 8.714181 9.203127 8.886510 9.370649 3.616000 3.271382 3.470559 3.989371 4.268507 2.584443 2.104375 2.431306 1.108108 1.772695 1.775077 0.000000 1.4571688 0.3346252 0.2967034 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 -2.05171338e-01 4.20613472e+00 2.10387091e+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 0.000416704 0.001518510 0.001055131 -0.000931087 -0.001276090 -0.001652019 0.000095088 0.000239615 0.000445876 0.000085891 0.000158121 0.000033161 0.000266387 0.000058098 0.000230726 -0.000440316 0.000255502 -0.000100324 -0.000284932 0.000016764 -0.000018302 -0.000270322 -0.000077125 -0.000144053 0.000044925 -0.000090104 -0.000011146 0.000496298 -0.000130642 0.000261324 0.000201174 -0.000292461 -0.000046703 0.000155367 -0.000353197 -0.000147907 0.000105762 0.000184925 0.000100376 -0.000092980 0.000004588 -0.000044973 0.000110433 -0.000264937 0.000180597 -0.000047754 0.000068033 -0.000073607 -0.000137919 0.000141423 0.000115792 0.000041862 0.000184538 -0.000101000 -0.000770909 0.000277330 0.001008207 0.000571220 -0.000230265 0.000356973 0.000289308 -0.000247031 -0.001796871 0.000049821 0.000195613 0.000237823 -0.000252058 -0.000030805 0.000082979 0.000170102 -0.000141087 0.000266649 -0.000435910 -0.000585736 0.001418455 0.000006758 -0.000228105 -0.000543642 0.000564144 0.000779282 -0.001663988 -0.000155117 0.000109456 -0.000024473 0.000076052 -0.000325974 0.000074258 0.000072009 0.000081762 0.000500682 0.001796871 0.000510856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.070352398284 -617.070353653618 -0.000001255334 -617.070353665585 -0.000000011967 -617.070353669434 -0.000000003849 -617.070353669538 -0.000000000104 -617.070353669562 -0.000000000023 -617.070353670 6 6.113768200772e+02 -3.048641890664e+03 1.023017177066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355747674. 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) PT8206.200S 2024-05-14T22:08:49.000 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 -0.739759 -0.028079 0.074725 0.073904 0.121314 -0.195999 -0.186871 -0.197645 0.112241 -0.206789 0.133547 0.166929 0.113037 0.114608 -0.532702 0.153088 0.157505 0.153533 -0.707654 0.444102 -0.196795 0.115715 0.113901 0.105248 -0.720041 0.429855 -0.202944 0.131032 0.106483 0.094511 -1.00000 -10.17226 -10.16617 -10.16270 -10.15809 -10.15582 -10.15512 -10.15009 -10.14581 -0.93932 -0.93207 -0.87884 -0.81980 -0.74164 -0.70840 -0.66560 -0.62283 -0.61683 -0.59023 -0.56956 -0.53019 -0.45968 -0.44686 -0.43424 -0.42645 -0.41610 -0.39658 -0.38822 -0.38310 -0.37947 -0.37729 -0.37001 -0.36806 -0.36147 -0.35703 -0.32458 -0.31416 -0.30673 -0.29766 -0.27349 -0.26567 -0.21893 -0.20805 -0.20236 -0.19510 -0.16727 -0.15983 0.02988 0.03507 0.12030 0.12670 0.14775 0.15592 0.16797 0.17513 0.17946 0.18379 0.19590 0.20260 0.20462 0.21123 0.21419 0.22857 0.23404 0.24329 0.25479 0.25959 0.26744 0.28329 0.30714 0.33954 0.35234 0.37469 0.38152 0.38906 0.42205 0.50804 0.54208 0.54570 0.54956 0.56704 0.57177 0.58083 0.58377 0.59161 0.59651 0.61231 0.62046 0.62760 0.63273 0.64943 0.65427 0.67648 0.68838 0.69759 0.72513 0.74111 0.75266 0.76444 0.77439 0.78404 0.80239 0.81126 0.84400 0.85212 0.86150 0.86270 0.88013 0.89417 0.90023 0.90446 0.91280 0.91887 0.93037 0.94284 0.94693 0.96411 0.97783 0.98564 0.99380 1.01691 1.01957 1.04069 1.05917 1.05995 1.08188 1.10991 1.12616 1.14789 1.16107 1.16856 1.20615 1.22096 1.23730 1.24472 1.28504 1.29552 1.31465 1.34843 1.39988 1.42117 1.45379 1.46240 1.49150 1.50658 1.51824 1.51952 1.52278 1.53781 1.55084 1.55585 1.56135 1.60096 1.67942 1.73069 1.75266 1.77945 1.81498 1.82320 1.84401 1.85088 1.85577 1.86530 1.88358 1.91368 1.93764 1.94739 1.95844 2.01945 2.03590 2.06394 2.10448 2.11258 2.12509 2.14525 2.15213 2.16603 2.17905 2.18737 2.19193 2.20103 2.22207 2.24117 2.26586 2.30785 2.33121 2.34712 2.36704 2.37606 2.40331 2.42966 2.43934 2.46743 2.47314 2.47654 2.52201 2.53744 2.63210 2.65213 2.66443 2.68516 2.70375 2.79192 2.82598 2.86186 2.89861 2.92398 2.92791 2.96446 3.02385 3.13825 3.44227 3.90950 3.97908 4.12401 4.15020 4.18306 4.23938 4.25283 4.28001 4.30185 4.34904 4.38596 4.50232 4.75254 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 -0.737789 -0.025387 0.072465 0.072891 0.119838 -0.195697 -0.186833 -0.197885 0.111927 -0.206998 0.133667 0.167121 0.112918 0.114251 -0.532771 0.152910 0.157406 0.153229 -0.705689 0.444424 -0.197204 0.115308 0.113785 0.104477 -0.717914 0.428363 -0.202980 0.131582 0.106104 0.094482 -1.00000 -2.21377969e-01 4.19270776e+00 2.06952775e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5627 10.6568 5.2602 11.8976 -92.4920 -119.3154 -89.4166 4.2439 2.3109 -11.7381 7.9160 -18.9074 10.9914 4.2439 2.3109 -11.7381 -0.1040 153.6933 32.2831 -38.3311 38.4449 19.2710 -7.6512 13.1114 52.7268 -0.8579 -854.6937 -4465.6096 -338.0476 -3.6289 16.2361 169.8245 -201.6505 24.7534 -75.4035 -902.5392 -192.0859 -760.3485 -47.0206 51.2512 7.9789 0 -617.0703537 8.342E-9 4.21E-6 5.8853347,-14.0572058,8.1718711,3.1552708,1.7180702,-8.7269828 C01 [X(C10H17O3)] -0.1690876 3.951279 1.8264412 0.000010081 -0.000002550 0.000000291 -0.000001645 -0.000002471 0.000003773 0.000000369 0.000001692 0.000003318 0.000005095 0.000003863 0.000006675 0.000000129 0.000005169 0.000007606 -0.000001714 -0.000003510 0.000003925 0.000001851 0.000001735 -0.000002481 -0.000006600 0.000004738 0.000002794 -0.000004043 0.000003486 0.000009053 -0.000002965 -0.000003287 -0.000005288 0.000003536 -0.000001085 -0.000002243 -0.000000363 0.000000745 0.000004491 -0.000007418 0.000001098 0.000006513 0.000001266 -0.000001339 -0.000004842 -0.000006649 0.000001339 -0.000001702 -0.000003377 -0.000001725 -0.000003178 -0.000008982 -0.000001638 -0.000002270 -0.000006069 -0.000000284 0.000002491 0.000005539 -0.000003691 -0.000005633 0.000005999 0.000001134 -0.000005754 -0.000002858 -0.000002529 -0.000006078 -0.000001990 -0.000002443 -0.000005711 -0.000001539 -0.000002631 -0.000009624 -0.000002734 -0.000001783 -0.000004316 0.000005560 0.000000363 0.000007610 0.000002654 0.000005783 0.000002597 0.000009066 0.000000822 -0.000002493 0.000003719 -0.000001001 -0.000002015 0.000003405 0.000001048 0.000000416 0.000000678 -0.000001048 0.000002073 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,-1.6841,-1.2594;1.2317,-.9335,-.4042;1.2784,-1.3465,.6345;2.3021,-.9018,-.7195;.7879,.5244,-.2555;1.5827,1.459,.4242;-.4273,.9632,-.7868;1.1758,2.784,.57;2.5395,1.1425,.8396;-.8381,2.2918,-.6376;-1.0505,.2388,-1.301;-.0476,3.226,.0411;1.8155,3.4906,1.0971;-1.7911,2.6085,-1.059;-.497,4.6584,.2227;-1.3145,4.912,-.461;-.8566,4.841,1.2448;.3235,5.3639,.043;-1.9834,-2.0534,-.444;-1.0176,-1.9096,-.7515;-2.0371,-1.6999,.9174;-1.6939,-.6679,1.1037;-3.0789,-1.7698,1.2615;-1.4345,-2.3683,1.5583;1.2367,-4.1036,-.7494;.9656,-3.1602,-1.0296;.3609,-4.4407,.3009;-.6881,-4.1981,.07;.4293,-5.5213,.4955;.6059,-3.9244,1.2502; Gaussian 09 GINC-KIMIK2172 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,-1.6841,-1.2594;1.2317,-.9335,-.4042;1.2784,-1.3465,.6344;2.3021,-.9018,-.7195;.7879,.5244,-.2555;1.5827,1.459,.4242;-.4273,.9632,-.7868;1.1758,2.784,.57;2.5394,1.1425,.8396;-.8381,2.2918,-.6376;-1.0505,.2388,-1.301;-.0476,3.226,.0411;1.8155,3.4906,1.0971;-1.7911,2.6085,-1.059;-.497,4.6584,.2227;-1.3145,4.912,-.461;-.8566,4.841,1.2448;.3235,5.3639,.043;-1.9834,-2.0534,-.444;-1.0176,-1.9096,-.7515;-2.0371,-1.6999,.9174;-1.6939,-.6679,1.1037;-3.0789,-1.7698,1.2615;-1.4345,-2.3683,1.5583;1.2367,-4.1036,-.7494;.9656,-3.1602,-1.0296;.3609,-4.4407,.3009;-.6881,-4.1981,.07;.4293,-5.5213,.4955;.6059,-3.9244,1.2502; 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-21598.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 1.3746 1.5791 1.5769 1.1187 1.1163 1.5312 1.4026 1.397 1.3938 1.0899 1.3986 1.0851 1.4042 1.0892 1.3994 1.0892 1.5122 1.0954 1.0987 1.0969 1.0237 1.4075 1.1034 1.0994 1.1049 1.0208 1.4085 1.1012 1.1001 1.1081 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 30 113.7645 103.9305 96.8484 113.5492 112.1926 114.6903 103.4577 105.8673 106.1544 121.1481 120.9467 117.9041 121.2444 119.254 119.5003 120.8803 118.0432 121.066 120.947 119.7281 119.3242 121.3357 119.4683 119.1958 117.6876 120.7858 121.5195 111.4713 111.4905 111.5457 107.3333 107.8828 106.8794 106.9339 112.7255 108.8419 112.8478 107.5442 107.3484 107.2661 105.1166 112.5386 109.1681 112.9414 108.2283 106.7177 106.9962 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 -2 179.9336 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.2409 178.6261 182.2392 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 55.6595 172.5301 -66.2535 -48.431 68.4396 -170.344 -14.5291 94.2022 88.5229 -27.1581 -170.6318 9.7625 63.3648 -116.241 -46.1607 134.2335 -179.477 0.939 0.1404 -179.4436 179.2972 0.4637 -0.321 -179.1545 0.092 -179.6087 179.675 -0.0258 0.2763 -179.8533 179.0744 -1.0551 -0.1426 178.9025 179.5594 -1.3956 -0.0388 -179.0764 -179.9096 1.0528 164.5988 -75.472 43.9309 -16.3932 103.536 -137.061 56.5283 175.7534 -65.2932 46.467 166.6531 -74.4537 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 0.00083 0.00164 0.00257 0.00665 0.00969 0.01282 0.01572 0.01617 0.01732 0.01837 0.02057 0.02133 0.02266 0.02495 0.02564 0.02694 0.02720 0.02824 0.03159 0.03677 0.04678 0.05576 0.05595 0.05958 0.05968 0.06118 0.08326 0.09304 0.09414 0.09487 0.09669 0.09986 0.11649 0.11738 0.12190 0.12442 0.12956 0.13082 0.13231 0.13844 0.14368 0.14768 0.14899 0.17547 0.18200 0.18985 0.19030 0.19151 0.19277 0.19400 0.19522 0.19747 0.20793 0.25039 0.27247 0.27983 0.29310 0.29742 0.30345 0.31152 0.31484 0.31924 0.32457 0.32701 0.32955 0.33114 0.33693 0.34431 0.34779 0.35021 0.35387 0.35525 0.36314 0.38899 0.40147 0.40990 0.41270 0.41662 0.45421 0.46726 0.46840 0.48979 0.50853 Angle between quadratic step and forces= 80.88 degrees. 1 2 0.00064205 0.00000044 0.00000042 0.00000000 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 2.59757 2.98415 2.97997 2.11403 2.10954 2.89356 2.65049 2.63992 2.63383 2.05968 2.64306 2.05050 2.65360 2.05838 2.64439 2.05820 2.85769 2.07009 2.07631 2.07279 1.93452 2.65985 2.08518 2.07754 2.08793 1.92905 2.66161 2.08089 2.07896 2.09402 1.98557 1.81393 1.69032 1.98181 1.95813 2.00172 1.80568 1.84773 1.85274 2.11443 2.11092 2.05782 2.11611 2.08137 2.08567 2.10976 2.06024 2.11300 2.11092 2.08965 2.08260 2.11771 2.08512 2.08036 2.05404 2.10811 2.12091 1.94554 1.94588 1.94684 1.87332 1.88291 1.86540 1.86635 1.96743 1.89965 1.96957 1.87700 1.87358 1.87215 1.83463 1.96417 1.90534 1.97120 1.88894 1.86257 1.86744 3.14043 3.00617 3.11761 3.18067 0.97144 3.01122 -1.15634 -0.84528 1.19450 -2.97306 -0.25358 1.64414 1.54502 -0.47400 -2.97809 0.17039 1.10592 -2.02879 -0.80566 2.34282 -3.13246 0.01639 0.00245 -3.13188 3.12933 0.00809 -0.00560 -3.12684 0.00161 -3.13476 3.13592 -0.00045 0.00482 -3.13903 3.12544 -0.01842 -0.00249 3.12244 3.13390 -0.02436 -0.00068 -3.12547 -3.14001 0.01837 2.87279 -1.31724 0.76674 -0.28612 1.80704 -2.39217 0.98660 3.06748 -1.13958 0.81100 2.90864 -1.29946 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00013 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00020 -0.00001 -0.00009 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00007 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00021 0.00017 -0.00002 -0.00007 -0.00006 -0.00008 0.00012 0.00012 0.00010 -0.00002 -0.00015 0.00004 0.00026 -0.00004 -0.00010 -0.00004 -0.00010 -0.00005 -0.00011 -0.00005 -0.00004 0.00001 0.00002 0.00006 0.00008 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00002 -0.00008 -0.00002 -0.00008 0.00003 0.00009 0.00003 0.00009 -0.00152 -0.00157 -0.00155 -0.00159 -0.00163 -0.00162 -0.00045 -0.00045 -0.00043 -0.00054 -0.00056 -0.00055 0.00001 -0.00006 -0.00013 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00020 -0.00001 -0.00009 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00007 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00021 0.00017 -0.00002 -0.00007 -0.00006 -0.00008 0.00012 0.00012 0.00010 -0.00002 -0.00015 0.00004 0.00026 -0.00004 -0.00010 -0.00004 -0.00010 -0.00005 -0.00011 -0.00005 -0.00004 0.00001 0.00002 0.00006 0.00008 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00002 -0.00008 -0.00002 -0.00008 0.00003 0.00009 0.00003 0.00009 -0.00152 -0.00157 -0.00155 -0.00159 -0.00163 -0.00162 -0.00045 -0.00045 -0.00043 -0.00054 -0.00056 -0.00055 2.59757 2.98409 2.97984 2.11403 2.10955 2.89357 2.65047 2.63993 2.63384 2.05968 2.64304 2.05050 2.65358 2.05838 2.64441 2.05820 2.85769 2.07009 2.07632 2.07278 1.93454 2.65986 2.08517 2.07754 2.08794 1.92908 2.66160 2.08089 2.07896 2.09403 1.98536 1.81392 1.69023 1.98180 1.95813 2.00173 1.80569 1.84774 1.85273 2.11443 2.11092 2.05782 2.11611 2.08139 2.08567 2.10976 2.06023 2.11301 2.11093 2.08964 2.08261 2.11770 2.08513 2.08035 2.05404 2.10814 2.12088 1.94554 1.94587 1.94684 1.87329 1.88293 1.86542 1.86633 1.96742 1.89966 1.96956 1.87700 1.87358 1.87216 1.83470 1.96416 1.90536 1.97121 1.88892 1.86258 1.86742 3.14041 3.00638 3.11778 3.18066 0.97138 3.01116 -1.15642 -0.84516 1.19462 -2.97296 -0.25360 1.64398 1.54505 -0.47374 -2.97812 0.17029 1.10588 -2.02889 -0.80571 2.34271 -3.13252 0.01635 0.00246 -3.13187 3.12939 0.00817 -0.00560 -3.12682 0.00161 -3.13476 3.13591 -0.00046 0.00481 -3.13905 3.12540 -0.01845 -0.00251 3.12235 3.13389 -0.02444 -0.00065 -3.12539 -3.13999 0.01846 2.87127 -1.31881 0.76519 -0.28770 1.80541 -2.39378 0.98616 3.06703 -1.14001 0.81046 2.90809 -1.30002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.003377 0.000642 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.930441e-09 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 -0.0266936880 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.374573 0.000000 2.090383 1.118699 0.000000 2.072396 1.116321 1.754689 0.000000 2.447941 1.531206 2.129028 2.131179 0.000000 3.738024 2.556083 2.829731 2.720032 1.402580 0.000000 2.831887 2.548753 3.203725 3.306366 1.396983 2.398489 0.000000 4.880800 3.843462 4.132236 4.064021 2.436746 1.393761 2.779622 0.000000 4.088731 2.750889 2.797788 2.581931 2.156227 1.089938 3.388086 2.150963 0.000000 4.228545 3.839400 4.397081 4.479502 2.431752 2.771516 1.398646 2.399190 3.861404 0.000000 2.445913 2.717897 3.417997 3.588699 2.134071 3.376240 1.085078 3.864558 4.276275 2.167922 0.000000 5.104769 4.374555 4.797715 4.810208 2.843385 2.434610 2.439279 1.404225 3.416346 1.399351 3.424944 0.000000 5.845270 4.708306 4.888791 4.778089 3.418223 2.152833 3.868805 1.089249 2.470621 3.389388 4.953712 2.157895 0.000000 4.851451 4.702372 5.285050 5.402926 3.411832 3.860627 2.154359 3.389256 4.950531 1.089155 2.494506 2.152057 4.293594 0.000000 6.583426 5.886571 6.275405 6.295925 4.355476 3.821343 3.831343 2.536221 4.686388 2.541177 4.707569 1.512224 2.734246 2.742236 0.000000 6.877249 6.376239 6.862320 6.851723 4.869633 4.593568 4.060361 3.434055 5.545544 2.669029 4.755412 2.167841 3.774225 2.427115 1.095443 0.000000 7.112130 6.358060 6.573820 6.842120 4.856761 4.249897 4.398763 2.969324 5.037418 3.168918 5.262927 2.170587 2.997542 3.341384 1.098738 1.767597 0.000000 7.168636 6.378290 6.803740 6.614751 4.870904 4.120632 4.540793 2.767700 4.833738 3.354149 5.473629 2.169853 2.616577 3.643914 1.096873 1.772303 1.763582 0.000000 2.602692 3.404748 3.507412 4.446039 3.789535 5.080143 3.411529 5.865902 5.684874 4.497757 2.618949 5.644007 6.895154 4.706248 6.906729 6.997475 7.187091 7.783008 0.000000 1.579145 2.476409 2.740350 3.469432 3.070872 4.414918 2.933018 5.346705 4.949741 4.206783 2.217833 5.286198 6.372347 4.594190 6.660317 6.834266 7.041434 7.438680 1.023706 0.000000 3.313142 3.608164 3.346270 4.705840 3.782038 4.829606 3.547886 5.527060 5.388005 4.448473 3.106911 5.384293 6.466591 4.746472 6.578984 6.792584 6.654615 7.498938 1.407534 1.966851 0.000000 3.355324 3.301958 3.084616 4.398417 3.070506 3.965020 2.799696 4.520501 4.611769 3.538906 2.649180 4.359100 5.441434 3.927022 5.529780 5.807518 5.573926 6.448035 2.097305 2.332555 1.103428 0.000000 4.346268 4.696286 4.422494 5.799388 4.745211 5.732133 4.323858 6.270377 6.342403 5.012431 3.836044 5.969653 7.187148 5.119880 7.004868 7.122298 6.974378 7.996944 2.046779 2.884564 1.099386 1.776952 0.000000 3.463906 3.608068 3.042549 4.615272 4.073873 5.003774 4.196722 5.859692 5.351134 5.185925 3.888412 5.960013 6.715826 5.634388 7.213731 7.556108 7.239202 8.073009 2.099909 2.391495 1.104887 1.779155 1.774963 0.000000 2.591620 3.188756 3.085144 3.374504 4.675807 5.695489 5.333111 7.013034 5.634125 6.724400 4.938812 7.483108 7.836850 7.369920 8.984626 9.374007 9.400165 9.544350 3.829549 3.145676 4.390169 4.881157 5.302308 3.933376 0.000000 1.576931 2.328056 2.481229 2.642471 3.769188 4.881689 4.359017 6.159221 4.948162 5.755923 3.961233 6.554109 7.034105 6.393602 8.052230 8.407258 8.515375 8.615256 3.203814 2.360993 3.865175 4.223163 4.851850 3.617276 1.020811 0.000000 3.169119 3.681774 3.244557 4.163332 5.014359 6.026108 5.568284 7.275448 6.017372 6.902468 5.143491 7.681961 8.102822 7.494771 9.139812 9.532040 9.408621 9.808039 3.427745 3.068205 3.693547 4.370378 4.459625 3.016443 1.408466 1.943124 0.000000 3.067063 3.816759 3.509604 4.519973 4.958448 6.106094 5.238363 7.243834 6.287422 6.530026 4.657978 7.451721 8.151039 6.987200 8.859900 9.147003 9.116626 9.615371 2.557632 2.453645 2.962889 3.813408 3.609969 2.473869 2.094109 2.240818 1.101158 0.000000 4.219603 4.743492 4.262531 5.130636 6.102692 7.075265 6.665313 8.339073 6.998396 7.995890 6.212580 8.772077 9.137732 8.569769 10.225440 10.621175 10.468591 10.895106 4.327841 4.085688 4.567759 5.332277 5.193065 3.813712 2.052222 2.861590 1.100138 1.783460 0.000000 3.367264 3.474732 2.734390 3.986595 4.700193 5.533244 5.394912 6.766777 5.438817 6.655024 5.156008 7.281286 7.514574 7.331924 8.714181 9.203127 8.886510 9.370649 3.616000 3.271382 3.470559 3.989371 4.268507 2.584443 2.104375 2.431306 1.108108 1.772695 1.775077 0.000000 1.4571688 0.3346252 0.2967034 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 -617.070353669552 -617.070353670 1 6.113768216120e+02 -3.048641886535e+03 1.023017171402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355747674. 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= 5.5607, EpsInf= 1.9260) 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=359076080. 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 4.98D+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= 2.19D+01 9.33D-01. 90 vectors produced by pass 2 Test12= 9.76D-15 1.08D-09 XBig12= 1.46D-01 5.85D-02. 90 vectors produced by pass 3 Test12= 9.76D-15 1.08D-09 XBig12= 4.38D-04 1.84D-03. 90 vectors produced by pass 4 Test12= 9.76D-15 1.08D-09 XBig12= 4.87D-07 5.30D-05. 59 vectors produced by pass 5 Test12= 9.76D-15 1.08D-09 XBig12= 2.92D-10 1.46D-06. 3 vectors produced by pass 6 Test12= 9.76D-15 1.08D-09 XBig12= 2.03D-13 4.13D-08. 1 vectors produced by pass 7 Test12= 9.76D-15 1.08D-09 XBig12= 2.05D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 513 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.430 -11.507 192.770 18.368 12.259 103.177 184.154 -12.962 212.116 31.089 18.703 134.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1705S 2024-05-14T22:10:02.000 -10.17226 -10.16617 -10.16270 -10.15809 -10.15582 -10.15512 -10.15009 -10.14581 -0.93932 -0.93207 -0.87884 -0.81980 -0.74164 -0.70840 -0.66560 -0.62283 -0.61683 -0.59023 -0.56956 -0.53019 -0.45968 -0.44686 -0.43424 -0.42645 -0.41610 -0.39658 -0.38822 -0.38310 -0.37947 -0.37729 -0.37001 -0.36806 -0.36147 -0.35703 -0.32458 -0.31416 -0.30673 -0.29766 -0.27349 -0.26567 -0.21893 -0.20805 -0.20236 -0.19510 -0.16727 -0.15983 0.02988 0.03507 0.12030 0.12670 0.14775 0.15592 0.16797 0.17513 0.17946 0.18379 0.19590 0.20260 0.20462 0.21123 0.21419 0.22857 0.23404 0.24329 0.25479 0.25959 0.26744 0.28329 0.30714 0.33954 0.35234 0.37469 0.38152 0.38906 0.42205 0.50804 0.54208 0.54570 0.54956 0.56704 0.57177 0.58083 0.58377 0.59161 0.59651 0.61231 0.62046 0.62760 0.63273 0.64943 0.65427 0.67648 0.68838 0.69759 0.72513 0.74111 0.75266 0.76444 0.77439 0.78404 0.80239 0.81126 0.84400 0.85212 0.86150 0.86270 0.88013 0.89417 0.90023 0.90446 0.91280 0.91887 0.93037 0.94284 0.94693 0.96411 0.97783 0.98564 0.99380 1.01691 1.01957 1.04069 1.05917 1.05995 1.08188 1.10991 1.12616 1.14789 1.16107 1.16856 1.20615 1.22096 1.23730 1.24472 1.28504 1.29552 1.31465 1.34843 1.39988 1.42117 1.45379 1.46240 1.49150 1.50658 1.51824 1.51952 1.52278 1.53781 1.55084 1.55585 1.56135 1.60096 1.67942 1.73069 1.75266 1.77945 1.81498 1.82320 1.84401 1.85088 1.85577 1.86530 1.88358 1.91368 1.93764 1.94739 1.95844 2.01945 2.03590 2.06394 2.10448 2.11258 2.12509 2.14525 2.15213 2.16603 2.17905 2.18737 2.19193 2.20103 2.22207 2.24117 2.26586 2.30785 2.33121 2.34712 2.36704 2.37606 2.40331 2.42966 2.43934 2.46743 2.47314 2.47654 2.52201 2.53744 2.63210 2.65213 2.66443 2.68516 2.70375 2.79192 2.82598 2.86186 2.89861 2.92398 2.92791 2.96446 3.02385 3.13825 3.44227 3.90950 3.97908 4.12401 4.15020 4.18306 4.23938 4.25283 4.28001 4.30185 4.34904 4.38596 4.50232 4.75254 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 -0.737790 -0.025386 0.072465 0.072891 0.119838 -0.195696 -0.186834 -0.197885 0.111928 -0.206999 0.133667 0.167120 0.112918 0.114251 -0.532771 0.152911 0.157406 0.153229 -0.705690 0.444424 -0.197203 0.115308 0.113784 0.104477 -0.717914 0.428363 -0.202980 0.131582 0.106104 0.094482 -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 -0.737790 0.119970 0.119838 -0.083769 -0.053166 -0.084967 -0.092747 0.167120 -0.069226 -0.261266 0.136367 -0.289551 0.129188 -1.00000 -2.21377189e-01 4.19270819e+00 2.06952951e+00 1.46429865e+02 -1.15069449e+01 1.92770003e+02 1.83682813e+01 1.22591241e+01 1.03176895e+02 -12.8265 -8.4729 -0.0007 -0.0006 0.0005 15.9852 28.9816 32.3420 41.7530 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 28.5927 32.0301 41.7002 58.0034 82.0555 91.5519 101.5696 114.5393 135.4347 150.7425 160.7466 192.1902 206.5281 238.8113 278.2454 300.8395 319.0750 375.0793 422.7249 423.3474 494.3443 577.7080 653.8856 712.3714 743.0606 813.3000 837.7651 864.0137 954.4806 972.5929 1017.4758 1037.8789 1052.0659 1061.8729 1072.3093 1090.7542 1095.3997 1101.8027 1141.8331 1160.5146 1173.2255 1175.9658 1199.1201 1201.3348 1205.4199 1225.5657 1239.9969 1278.1608 1331.3493 1351.0165 1409.8026 1438.4305 1453.5061 1501.3851 1507.3010 1510.5581 1517.2278 1517.9152 1518.7086 1524.5166 1535.9449 1554.0546 1559.9848 1588.7373 1620.2091 1628.1315 1668.5798 2674.5625 2763.8915 2794.9451 2866.2669 2933.6607 2965.5197 2997.1755 3014.4279 3029.8219 3049.7757 3051.6190 3082.4118 3113.0065 3146.2097 3159.9366 3167.3817 3221.8201 3.2354 2.8163 1.1544 3.7594 4.3002 1.5443 2.8408 3.1077 2.8793 2.7331 2.2299 2.7715 2.6886 1.3615 4.1804 3.5796 5.2101 3.4065 4.0284 3.8583 2.5801 5.6335 6.9069 3.5117 3.9444 1.3302 4.6510 1.2482 1.2612 1.3048 1.4267 2.4222 1.7375 1.2100 1.5040 4.0527 6.9586 1.4096 2.1601 1.6328 1.2095 1.2838 2.4479 1.3599 1.2959 1.3014 2.5870 1.0786 2.6307 1.7543 1.4925 1.2472 2.2078 1.1333 1.1360 1.0496 1.0837 1.0577 1.0851 1.0929 1.0619 1.0770 2.3419 1.0869 1.1168 5.0292 5.5689 1.0787 1.0617 1.0974 1.0634 1.0675 1.0478 1.0940 1.0656 1.0399 1.0989 1.1013 1.0976 1.1016 1.0858 1.0894 1.0935 1.0902 0.0016 0.0017 0.0012 0.0075 0.0171 0.0076 0.0173 0.0240 0.0311 0.0366 0.0339 0.0603 0.0676 0.0457 0.1907 0.1909 0.3125 0.2824 0.4241 0.4074 0.3715 1.1078 1.7399 1.0500 1.2832 0.5184 1.9233 0.5490 0.6770 0.7272 0.8702 1.5373 1.1331 0.8039 1.0189 2.8409 4.9195 1.0082 1.6593 1.2956 0.9809 1.0460 2.0739 1.1563 1.1095 1.1517 2.3436 1.0382 2.7473 1.8866 1.7477 1.5204 2.7482 1.5052 1.5207 1.4111 1.4698 1.4358 1.4746 1.4965 1.4761 1.5325 3.3578 1.6164 1.7273 7.8547 9.1352 4.5463 4.7787 5.0508 5.1472 5.4131 5.4293 5.7902 5.7052 5.6243 6.0223 6.0424 6.1441 6.2900 6.3324 6.4088 6.4637 6.6674 0.1197 0.0521 0.3554 2.0024 2.8585 1.2387 1.8406 2.2416 1.3301 1.2967 9.4938 3.2630 12.7622 16.3383 19.3007 8.2891 44.1638 31.6025 12.6562 14.8912 8.9717 31.5200 0.5966 0.3533 2.5440 51.7165 7.0047 6.2753 0.3130 11.4918 9.9320 35.8549 24.3358 100.8397 10.9205 145.3531 47.3535 19.7594 407.8078 66.5520 11.1521 10.7682 28.3498 1.7263 2.1543 2.6251 1.3718 7.1008 15.4974 0.2899 116.2475 1.0308 27.3295 29.3779 19.8113 5.8625 2.9656 7.6023 18.1244 20.9308 9.7977 15.9186 25.7909 69.6681 58.4037 9.7921 1.1377 1825.2234 926.5262 726.0675 1359.0538 302.9558 146.3288 163.2228 27.3001 61.3422 93.4739 32.3439 37.1625 31.6928 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