Gaussian 09 GINC-KIMIK2203 EGARCIAP Opt freq EM64L-G09RevD.01 22-Apr-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=methylpropanoate,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 168.10520000000002 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;27,25;21,19/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3;;2.1/rA:30nOCHHC3C3C3C3HC3HC3HHCHHHO1HCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s1;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.7838,-1.3039,-1.2622;1.4774,-.3618,-.4768;1.6868,-.7626,.5327;2.458,-.1819,-.9417;.7602,.9735,-.3166;1.4708,2.1779,-.2938;-.6334,1.0205,-.1573;.8145,3.3985,-.1094;2.5514,2.1675,-.428;-1.2841,2.2405,.0239;-1.1939,.0874,-.1743;-.5749,3.4516,.0543;1.3898,4.3223,-.1025;-2.3664,2.2572,.1433;-1.2921,4.7641,.2749;-2.2168,4.8193,-.3115;-1.5738,4.8915,1.3288;-.6638,5.6173,-.0018;-1.1869,-2.1646,.1558;-.0038,-1.6594,-.6972;-.8293,-2.1248,1.4966;-.5862,-1.0976,1.8443;-1.6383,-2.4853,2.1704;.0611,-2.7443,1.747;-.7818,-4.6384,-.5177;-1.0204,-3.6805,-.2617;.6267,-4.7052,-.463;1.0108,-4.8601,.564;.9755,-5.5552,-1.0681;1.1012,-3.7909,-.8506; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-39821.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylpropanoate,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=136,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=136/2 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=136,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=136/2 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 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 19 21 21 21 25 25 27 27 27 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 26 22 23 24 26 27 28 29 30 1.4091 1.0324 1.1061 1.1001 1.5242 1.3986 1.4035 1.398 1.089 1.3945 1.0886 1.4 1.0884 1.4037 1.089 1.5118 1.0963 1.0983 1.0951 1.5436 1.3882 1.5811 1.1114 1.1128 1.1132 1.0198 1.4111 1.1074 1.1001 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 20 21 19 19 19 22 22 23 26 25 25 25 28 28 29 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 19 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 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 26 26 22 23 24 23 24 24 27 28 29 30 29 30 30 107.4974 111.0736 108.2119 114.377 106.0356 108.0965 108.6996 121.1384 120.5631 118.2831 121.0301 119.5979 119.3708 120.4863 118.739 120.7743 120.9588 119.5889 119.4496 121.458 119.4322 119.1097 117.7825 121.3841 120.8287 111.4573 111.2501 111.5524 106.9194 108.033 107.4053 109.0824 94.9987 104.7925 112.6369 112.8417 114.0388 105.6041 105.6109 105.3707 105.5598 112.8748 109.373 112.1699 106.9793 107.055 108.1508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 1 19 20 26 20 26 19 25 19 25 7 30 7 30 -1 -1 -2 -2 178.9642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.8732 180.105 177.5763 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 2 2 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 20 21 26 26 26 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 19 19 19 19 19 25 25 25 2 2 2 19 19 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 21 21 21 25 25 27 27 27 3 4 5 21 26 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 22 23 24 27 27 28 29 30 48.6562 164.6597 -74.0325 -30.4391 -138.1234 -142.8642 38.5933 92.8459 -85.6966 -21.8254 159.6321 -178.1989 2.2008 0.376 -179.2243 178.3257 -1.4405 -0.2577 179.9761 -0.18 -179.5798 179.4211 0.0213 -0.0584 179.8527 179.703 -0.3859 -0.1378 179.0762 179.2629 -1.5231 0.256 -178.9625 -179.6554 1.126 137.5169 -103.2501 16.6622 -43.2929 75.9401 -164.1476 60.9837 -179.5511 -59.3649 161.7447 -78.7901 41.3961 41.2185 -69.2048 81.934 -159.0976 -39.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4.17D-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) 0.00045 0.00162 0.00408 0.00612 0.00846 0.01372 0.01493 0.01649 0.02082 0.02100 0.02102 0.02110 0.02130 0.02142 0.02545 0.02861 0.03276 0.04167 0.05063 0.06105 0.06534 0.07024 0.07099 0.07415 0.07420 0.07564 0.08112 0.09241 0.10103 0.10157 0.11433 0.11935 0.12231 0.12889 0.15563 0.15906 0.15991 0.15996 0.16000 0.16003 0.16016 0.16025 0.16050 0.16086 0.16226 0.16650 0.17389 0.19184 0.20914 0.22354 0.23001 0.24067 0.24854 0.25427 0.29330 0.29819 0.31236 0.31958 0.32328 0.32425 0.32604 0.33022 0.33597 0.33714 0.33928 0.34102 0.34234 0.34378 0.34936 0.34956 0.35033 0.35313 0.37403 0.40819 0.41670 0.42180 0.42958 0.45201 0.45427 0.46090 0.46477 0.48392 0.49654 0.54075 -1.47300546e-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 2.65783 1.95342 2.09143 2.07986 2.88129 2.64243 2.65222 2.64194 2.05823 2.63472 2.05791 2.64485 2.05729 2.65222 2.05806 2.85727 2.07202 2.07588 2.07002 2.91218 2.61984 2.99624 2.10188 2.10352 2.10493 1.92613 2.66337 2.09440 2.08050 2.07931 1.87608 1.94109 1.88913 1.99807 1.85007 1.88357 1.89582 2.11528 2.10297 2.06462 2.11287 2.08690 2.08339 2.10191 2.07183 2.10944 2.11042 2.08780 2.08492 2.12070 2.08350 2.07899 2.05583 2.11866 2.10861 1.94549 1.94285 1.94720 1.86590 1.88428 1.87432 1.91075 1.67883 1.81999 1.96656 1.96989 1.99149 1.84256 1.84214 1.83823 1.83895 1.97008 1.91165 1.95805 1.86543 1.86779 1.88667 3.11465 2.99948 3.15259 3.08231 0.85992 2.88550 -1.28064 -0.54095 -2.42113 -2.49731 0.67146 1.61445 -1.49997 -0.38395 2.78482 -3.10854 0.04080 0.00646 -3.12739 3.11045 -0.02589 -0.00474 -3.14108 -0.00265 -3.13391 3.13122 -0.00005 -0.00081 3.13956 3.13542 -0.00740 -0.00292 3.12467 3.12836 -0.02723 0.00464 -3.12304 -3.13573 0.01977 2.39681 -1.80470 0.28879 -0.75920 1.32247 -2.86722 1.09015 -3.10793 -1.01021 2.87050 -1.32758 0.77014 0.70294 -1.23391 1.48913 -2.71794 -0.62281 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 0.00000 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 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00015 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00004 -0.00004 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00007 0.00006 0.00003 -0.00021 -0.00019 -0.00017 -0.00009 -0.00009 0.00029 0.00029 0.00033 0.00032 0.00031 0.00031 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00021 0.00022 0.00023 0.00019 0.00020 0.00021 0.00003 0.00018 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00011 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00010 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00006 0.00001 0.00002 0.00002 -0.00015 -0.00012 0.00009 0.00007 0.00008 0.00007 0.00009 0.00008 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00007 0.00006 0.00006 -0.00005 -0.00006 -0.00006 0.00015 0.00020 0.00003 0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00026 0.00001 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00009 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00009 0.00009 -0.00020 -0.00017 -0.00015 -0.00024 -0.00021 0.00037 0.00036 0.00041 0.00040 0.00040 0.00039 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00005 0.00028 0.00027 0.00029 0.00014 0.00014 0.00015 0.00018 0.00038 0.00003 0.00003 0.00003 2.65784 1.95343 2.09142 2.07986 2.88129 2.64241 2.65224 2.64196 2.05823 2.63471 2.05791 2.64483 2.05729 2.65224 2.05806 2.85727 2.07202 2.07588 2.07002 2.91216 2.61983 2.99650 2.10189 2.10352 2.10493 1.92607 2.66337 2.09440 2.08050 2.07931 1.87607 1.94109 1.88916 1.99804 1.85008 1.88355 1.89583 2.11533 2.10292 2.06462 2.11287 2.08690 2.08339 2.10191 2.07182 2.10945 2.11042 2.08780 2.08492 2.12070 2.08351 2.07898 2.05583 2.11867 2.10860 1.94549 1.94285 1.94720 1.86590 1.88428 1.87432 1.91058 1.67874 1.82003 1.96657 1.96990 1.99151 1.84255 1.84212 1.83823 1.83897 1.97008 1.91166 1.95804 1.86542 1.86779 1.88667 3.11463 2.99943 3.15268 3.08240 0.85972 2.88533 -1.28079 -0.54119 -2.42134 -2.49694 0.67182 1.61486 -1.49957 -0.38355 2.78520 -3.10855 0.04079 0.00646 -3.12739 3.11046 -0.02593 -0.00475 -3.14114 -0.00263 -3.13391 3.13123 -0.00005 -0.00081 3.13956 3.13547 -0.00735 -0.00294 3.12466 3.12835 -0.02723 0.00465 -3.12303 -3.13572 0.01978 2.39676 -1.80476 0.28874 -0.75925 1.32241 -2.86727 1.09043 -3.10765 -1.00992 2.87064 -1.32744 0.77029 0.70313 -1.23353 1.48916 -2.71791 -0.62278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001406 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.785392e-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 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 19 21 21 21 25 25 27 27 27 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 26 22 23 24 26 27 28 29 30 1.4065 1.0337 1.1067 1.1006 1.5247 1.3983 1.4035 1.3981 1.0892 1.3942 1.089 1.3996 1.0887 1.4035 1.0891 1.512 1.0965 1.0985 1.0954 1.5411 1.3864 1.5855 1.1123 1.1131 1.1139 1.0193 1.4094 1.1083 1.101 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 20 21 19 19 19 22 22 23 26 25 25 25 28 28 29 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 19 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 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 26 26 22 23 24 23 24 24 27 28 29 30 29 30 30 107.4917 111.2164 108.2392 114.4809 106.0011 107.9206 108.6223 121.1969 120.4913 118.2941 121.0585 119.5703 119.3697 120.4305 118.7069 120.8619 120.9181 119.6222 119.4571 121.5071 119.3756 119.1173 117.7904 121.3903 120.8143 111.4686 111.317 111.5662 106.9081 107.9612 107.3907 109.4781 96.1899 104.2777 112.6755 112.8664 114.1041 105.5711 105.547 105.3227 105.3639 112.8771 109.5297 112.188 106.881 107.0163 108.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 1 20 26 20 19 25 19 7 30 7 -1 -1 -2 178.4563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.8577 180.63 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 2 2 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 20 21 26 26 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 19 19 19 19 19 25 25 2 2 2 19 19 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 21 21 21 25 25 27 27 3 4 5 21 26 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 22 23 24 27 27 28 29 49.2699 165.3272 -73.3753 -30.9943 -138.7205 -143.0856 38.4717 92.5009 -85.9418 -21.999 159.5583 -178.1059 2.3378 0.3701 -179.1863 178.2156 -1.4836 -0.2715 -179.9707 -0.1517 -179.5599 179.4055 -0.0027 -0.0464 179.8834 179.6462 -0.424 -0.1674 179.0306 179.2418 -1.5602 0.2658 -178.937 -179.6642 1.133 137.3272 -103.4019 16.5467 -43.499 75.772 -164.2794 62.4611 -178.071 -57.8808 164.4676 -76.0646 44.1257 40.2756 -70.6981 85.321 -155.7266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0257869253 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylPropanoate 6.077700 1.897506 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;27,25;21,19/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3;;2.1/rA:30nOCHHC3C3C3C3HC3HC3HHCHHHO1HCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s1;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.7838,-1.3039,-1.2622;1.4774,-.3618,-.4768;1.6868,-.7626,.5327;2.458,-.1819,-.9417;.7602,.9735,-.3166;1.4708,2.1779,-.2938;-.6334,1.0205,-.1573;.8145,3.3985,-.1094;2.5514,2.1675,-.428;-1.2841,2.2405,.0239;-1.1939,.0874,-.1743;-.5749,3.4516,.0543;1.3898,4.3223,-.1025;-2.3664,2.2572,.1433;-1.2921,4.7641,.2749;-2.2168,4.8193,-.3115;-1.5738,4.8915,1.3288;-.6638,5.6173,-.0018;-1.1869,-2.1646,.1558;-.0038,-1.6594,-.6972;-.8293,-2.1249,1.4966;-.5862,-1.0976,1.8443;-1.6383,-2.4853,2.1704;.0611,-2.7443,1.747;-.7818,-4.6384,-.5177;-1.0204,-3.6805,-.2617;.6267,-4.7052,-.463;1.0108,-4.8601,.564;.9755,-5.5552,-1.0681;1.1012,-3.7909,-.8506; 0.000000 1.409092 0.000000 2.080824 1.106097 0.000000 2.040726 1.100056 1.762328 0.000000 2.466059 1.524156 2.143321 2.146688 0.000000 3.678697 2.546285 3.062069 2.638767 1.398558 0.000000 2.938042 2.543264 3.006436 3.408486 1.403469 2.405365 0.000000 4.841735 3.835885 4.299733 4.026537 2.434398 1.398041 2.784505 0.000000 3.983802 2.748268 3.202470 2.406685 2.155508 1.088958 3.395828 2.152605 0.000000 4.300399 3.827336 4.254827 4.561116 2.429070 2.773808 1.394544 2.400514 3.862670 0.000000 2.651568 2.725644 3.085538 3.741381 2.150335 3.388925 1.088588 3.873079 4.291622 2.164084 0.000000 5.118010 4.362996 4.806592 4.836598 2.839168 2.434783 2.440992 1.399985 3.413960 1.403737 3.428248 0.000000 5.776407 4.699868 5.133046 4.704620 3.414205 2.154467 3.872795 1.088376 2.469544 3.391079 4.961350 2.154717 0.000000 4.957923 4.692358 5.069389 5.513722 3.410987 3.862744 2.150134 3.388779 4.951607 1.088966 2.486683 2.154906 4.293431 0.000000 6.594881 5.874468 6.283630 6.325013 4.350863 3.826872 3.825583 2.539696 4.691319 2.535992 4.699178 1.511829 2.744080 2.730472 0.000000 6.884850 6.365351 6.863490 6.874776 4.863368 4.535974 4.118459 3.353780 5.457174 2.762667 4.843091 2.167960 3.646616 2.606393 1.096286 0.000000 7.117236 6.337746 6.575264 6.866587 4.848253 4.389274 4.251808 3.162479 5.246295 2.968909 5.048056 2.166927 3.339941 2.995479 1.098319 1.763231 0.000000 7.182451 6.368656 6.820105 6.652795 4.867404 4.058445 4.599559 2.668325 4.734986 3.433373 5.557907 2.168274 2.429850 3.769598 1.095150 1.773280 1.767840 0.000000 2.575891 3.278515 3.219545 4.291961 3.723158 5.111001 3.247903 5.918032 5.751701 4.408133 2.276059 5.650293 6.984682 4.576408 6.930438 7.074813 7.163367 7.801017 0.000000 1.032419 1.981470 2.274811 2.881526 2.767777 4.130576 2.805242 5.157200 4.609339 4.167523 2.177396 5.197359 6.170607 4.650579 6.623062 6.857028 7.034455 7.339551 1.543574 0.000000 3.299533 3.510461 3.019165 4.530636 3.926063 5.197058 3.559068 5.982327 5.792840 4.629497 2.796240 5.765551 7.003391 4.837002 7.011697 7.308567 7.057762 7.887554 1.388223 2.389744 0.000000 3.401419 3.191731 2.645565 4.226995 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AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;27,25;21,19/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3;;2.1/rA:30nOCHHC3C3C3C3HC3HC3HHCHHHO1HCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s1;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.809,-1.302,-1.275;1.495,-.3587,-.489;1.7072,-.7575,.5213;2.4752,-.1711,-.9532;.7711,.9732,-.3251;1.4749,2.1811,-.2946;-.623,1.0114,-.1681;.8121,3.3974,-.1049;2.5559,2.1769,-.4277;-1.2796,2.2271,.0188;-1.1778,.0745,-.1903;-.5774,3.4416,.0571;1.3824,4.3247,-.0923;-2.3622,2.2369,.137;-1.3026,4.7488,.2845;-2.2252,4.8037,-.3054;-1.5894,4.8682,1.3381;-.6781,5.6077,.0157;-1.1671,-2.144,.1442;.0159,-1.6556,-.7142;-.8122,-2.1073,1.4839;-.583,-1.0784,1.8388;-1.6172,-2.4824,2.155;.0865,-2.7162,1.7333;-.813,-4.6407,-.479;-1.0446,-3.6747,-.2509;.5944,-4.7057,-.4438;.992,-4.8866,.5748;.9403,-5.539,-1.0747;1.0625,-3.7806,-.8125; 0.000000 1.406465 0.000000 2.080779 1.106737 0.000000 2.039234 1.100612 1.762885 0.000000 2.465803 1.524715 2.141981 2.146590 0.000000 3.679224 2.547301 3.058643 2.639614 1.398315 0.000000 2.937298 2.542868 3.005707 3.407897 1.403493 2.405315 0.000000 4.842890 3.836926 4.296138 4.027399 2.434540 1.398057 2.785116 0.000000 3.983986 2.749227 3.198687 2.407484 2.155167 1.089168 3.395775 2.152780 0.000000 4.300057 3.826534 4.252204 4.560106 2.428145 2.772619 1.394234 2.400071 3.861691 0.000000 2.649283 2.724099 3.085735 3.739854 2.150345 3.388979 1.088999 3.874094 4.291437 2.165067 0.000000 5.118440 4.362940 4.802896 4.836402 2.838597 2.433966 2.441095 1.399593 3.413450 1.403494 3.429161 0.000000 5.778170 4.701484 5.129422 4.706159 3.414731 2.155082 3.873702 1.088672 2.470340 3.390953 4.962661 2.154691 0.000000 4.957222 4.691160 5.066996 5.512481 3.410009 3.861667 2.149339 3.388460 4.950741 1.089079 2.487137 2.154864 4.293411 0.000000 6.595618 5.874551 6.279644 6.325214 4.350456 3.826487 3.825514 2.539591 4.691358 2.535758 4.699943 1.512005 2.744181 2.730220 0.000000 6.886664 6.365820 6.861096 6.874739 4.863229 4.535235 4.119178 3.353065 5.456495 2.763782 4.845174 2.168392 3.645444 2.608285 1.096466 0.000000 7.117046 6.338182 6.571466 6.867767 4.848674 4.390437 4.251796 3.164308 5.248282 2.968543 5.048275 2.168059 3.342583 2.993968 1.098509 1.763399 0.000000 7.184799 6.369823 6.816262 6.654088 4.867747 4.058687 4.600327 2.668459 4.735554 3.433736 5.559512 2.168795 2.429676 3.770041 1.095406 1.772826 1.768033 0.000000 2.574501 3.267303 3.213410 4.285172 3.700534 5.087172 3.217148 5.889549 5.732166 4.374328 2.243648 5.617382 6.957009 4.541023 6.895543 7.042235 7.125692 7.768193 0.000000 1.033703 1.980065 2.278952 2.882532 2.762696 4.126183 2.796313 5.151548 4.606721 4.158224 2.166268 5.189301 6.165903 4.640209 6.614506 6.849274 7.024933 7.332819 1.541060 0.000000 3.299764 3.503402 3.015999 4.527206 3.907582 5.175385 3.534267 5.955236 5.775189 4.599091 2.774336 5.734279 6.976491 4.805080 6.977452 7.277408 7.020223 7.854614 1.386362 2.391999 0.000000 3.418049 3.202339 2.661575 4.239216 3.274913 4.405729 2.897578 5.075124 5.058287 3.837077 2.408283 4.858499 6.065056 4.129466 6.073635 6.472505 6.051912 6.930805 2.085201 2.685073 1.112269 0.000000 4.364035 4.602986 4.086102 5.634799 4.878179 6.108216 4.311823 6.751405 6.767148 5.182337 3.497366 6.370042 7.770772 5.186489 7.475847 7.714388 7.395985 8.420739 2.088157 3.403409 1.113135 1.772262 0.000000 3.401751 3.532857 2.816445 4.404651 4.279942 5.479434 4.244273 6.425133 5.891568 5.407579 3.617595 6.416395 7.388297 5.751355 7.730133 8.127138 7.777482 8.533627 2.103344 2.668412 1.113881 1.772572 1.770622 0.000000 3.796239 4.864468 4.736167 5.569045 5.835156 7.197623 5.663800 8.209280 7.604722 6.901558 4.738102 8.103515 9.238380 7.076763 9.433150 9.550982 9.712076 10.261212 2.597527 3.106939 3.204880 4.256192 3.499006 3.067127 0.000000 3.180252 4.183549 4.083901 5.015641 4.990470 6.374925 4.705674 7.313190 6.872784 5.912539 3.752023 7.138253 8.360913 6.069015 8.444345 8.560351 8.706471 9.293404 1.585544 2.327172 2.349503 3.364569 2.745497 2.476908 1.019262 0.000000 3.510240 4.439548 4.213961 4.935463 5.682853 6.944448 5.851728 8.113083 7.156626 7.196426 5.104415 8.246358 9.071488 7.568225 9.670311 9.919559 9.980170 10.401724 3.163951 3.116180 3.527924 4.444513 4.072825 2.992605 1.409396 1.945896 0.000000 4.037878 4.678367 4.190909 5.174008 5.932625 7.137359 6.160069 8.313808 7.303687 7.488230 5.468648 8.490628 9.243679 7.885864 9.909071 10.248304 10.119462 10.641072 3.516925 3.612987 3.436043 4.310581 3.883974 2.621584 2.104578 2.509649 1.108306 0.000000 4.243737 5.242751 5.098785 5.584304 6.557363 7.777817 6.795080 8.989777 7.909716 8.150770 6.064633 9.177997 9.922337 8.534571 10.616741 10.843589 10.978668 11.316211 4.177619 4.008110 4.625402 5.541284 5.129761 4.072090 2.058138 2.845017 1.100952 1.774567 0.000000 2.534100 3.464340 3.366587 3.878672 4.787627 5.998411 5.120501 7.217185 6.153912 6.501437 4.501999 7.456966 8.143556 6.988597 8.918917 9.206343 9.298413 9.584167 2.926542 2.370789 3.404145 4.127855 4.203843 2.926917 2.090075 2.183179 1.100323 1.775615 1.781978 0.000000 1.7495609 0.2936871 0.2655410 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. 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= 4.17D-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= 228 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 1 1.29420495e+00 4.77578995e+00 1.10491067e+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 0.001273228 0.001329295 0.000597666 -0.001179657 -0.001420754 -0.000959931 0.000036985 0.000098256 0.000293645 0.000197413 0.000126541 -0.000117422 0.000231738 0.000303115 0.000057059 -0.000448598 -0.000012930 0.000158113 -0.000158937 -0.000004835 0.000129626 -0.000250411 -0.000080711 0.000009233 0.000100450 -0.000037678 -0.000033846 0.000475189 0.000076698 -0.000032061 -0.000033452 -0.000256511 -0.000063234 0.000288798 -0.000343533 -0.000149017 0.000075159 0.000193877 0.000005293 -0.000028431 -0.000083255 -0.000012556 0.000040089 -0.000232407 0.000128747 -0.000038161 0.000080966 -0.000078318 -0.000061765 0.000104737 0.000102790 0.000024230 0.000146243 -0.000064008 0.000709537 0.000607250 0.001275582 -0.000603486 -0.000463648 -0.000185151 -0.000620950 -0.000178233 -0.001538124 0.000089988 0.000348753 0.000239395 -0.000119020 -0.000057432 0.000147120 0.000291259 -0.000170798 0.000163608 0.001256804 -0.000499093 0.000269024 -0.000288863 -0.000031899 -0.000397483 -0.001651419 0.000749583 -0.000245006 0.000222423 -0.000103699 0.000348062 0.000080388 -0.000239640 -0.000164805 0.000089470 0.000051743 0.000115998 0.001651419 0.000488881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.069968556789 -617.069971366929 -0.000002810140 -617.069971399498 -0.000000032569 -617.069971403338 -0.000000003840 -617.069971404111 -0.000000000772 -617.069971404160 -0.000000000050 -617.069971404151 0.000000000010 -617.069971404 7 6.113617114303e+02 -3.029324867898e+03 1.013248400754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355910948. 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) PT7628.400S 2024-04-22T14:28:05.000 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 -0.706868 -0.104108 0.117589 0.115547 0.127532 -0.199641 -0.200545 -0.200943 0.118008 -0.205929 0.167129 0.169994 0.117720 0.120492 -0.532903 0.158113 0.161088 0.153008 -0.712543 0.447693 -0.154963 0.076549 0.069116 0.073519 -0.719656 0.420893 -0.202927 0.089957 0.106308 0.130770 -1.00000 -10.17210 -10.16552 -10.16334 -10.16276 -10.16202 -10.15995 -10.15993 -10.15104 -0.94496 -0.93406 -0.87170 -0.82696 -0.75037 -0.71394 -0.67739 -0.61890 -0.61408 -0.58478 -0.57732 -0.54186 -0.47245 -0.44660 -0.44115 -0.43631 -0.42388 -0.39922 -0.38921 -0.38314 -0.38148 -0.37771 -0.36808 -0.35985 -0.35875 -0.35365 -0.32902 -0.31949 -0.31779 -0.30526 -0.27914 -0.26799 -0.22419 -0.21147 -0.20637 -0.19825 -0.16618 -0.16464 0.02384 0.02709 0.12145 0.12500 0.14059 0.15769 0.16186 0.16846 0.17911 0.18757 0.19689 0.20483 0.20624 0.20917 0.21736 0.22085 0.23041 0.24469 0.24812 0.25617 0.27468 0.28850 0.29771 0.34479 0.35834 0.36698 0.37053 0.38263 0.40856 0.50882 0.52903 0.53846 0.54054 0.55437 0.57242 0.58203 0.58660 0.59013 0.60159 0.61421 0.62007 0.62161 0.62907 0.63851 0.64286 0.66064 0.67746 0.70797 0.71514 0.73115 0.74597 0.74669 0.76188 0.77220 0.80138 0.81607 0.84219 0.85006 0.86659 0.87633 0.88857 0.89408 0.89869 0.90846 0.91311 0.91468 0.92799 0.93437 0.94759 0.95276 0.96478 0.98263 1.00393 1.01957 1.03011 1.03163 1.04275 1.06168 1.08080 1.09016 1.11868 1.14442 1.15321 1.16202 1.20208 1.21318 1.24225 1.26786 1.27787 1.29627 1.33444 1.38761 1.40976 1.42335 1.43927 1.44741 1.48351 1.48856 1.49612 1.51374 1.52540 1.54532 1.55300 1.56636 1.58483 1.61076 1.68285 1.72645 1.73667 1.75437 1.80856 1.82250 1.82361 1.84323 1.85797 1.87159 1.88360 1.91498 1.92017 1.93937 1.96230 2.01068 2.02944 2.05493 2.07759 2.12012 2.12305 2.13982 2.15710 2.16833 2.17551 2.17993 2.20873 2.21258 2.22200 2.24102 2.25255 2.29586 2.31532 2.34090 2.34622 2.37475 2.38587 2.42425 2.43129 2.45003 2.46365 2.51414 2.52685 2.53799 2.63164 2.64337 2.65308 2.68665 2.71157 2.79054 2.82666 2.84541 2.87622 2.90355 2.94319 2.95485 2.98994 3.12513 3.43439 3.90412 3.97923 4.11748 4.14424 4.16577 4.18065 4.25090 4.29067 4.31174 4.35336 4.37098 4.48782 4.74476 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 -0.706371 -0.102874 0.116787 0.115002 0.125955 -0.199698 -0.200623 -0.201181 0.117595 -0.206545 0.168773 0.170280 0.117553 0.120038 -0.532990 0.157942 0.160941 0.152790 -0.711130 0.447948 -0.154216 0.076171 0.069293 0.073148 -0.718147 0.420091 -0.202529 0.089074 0.105486 0.131437 -1.00000 1.26205171e+00 4.74068811e+00 1.08350989e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2078 12.0496 2.7540 12.7698 -85.2256 -127.8918 -90.2898 -12.7730 0.8362 -5.3099 15.9102 -26.7561 10.8459 -12.7730 0.8362 -5.3099 18.5572 202.5227 22.5875 53.9778 18.8755 5.6918 1.0263 -1.2236 28.0139 -0.7987 -669.7737 -5463.7985 -342.7406 52.0213 85.5437 -169.3874 -118.8283 95.6147 -44.2044 -921.0200 -174.2516 -863.3587 -22.5787 5.3342 19.1419 0 -617.0699714 2.79E-9 7.047E-6 11.828828,-19.8925126,8.0636846,-9.4963793,0.6217304,-3.947759 C01 [X(C10H17O3)] 1.1476995 4.6941034 0.9100239 0.000005612 0.000005497 0.000002870 0.000000023 -0.000010731 0.000000629 -0.000004847 -0.000002664 0.000007198 0.000005527 -0.000003752 0.000011736 0.000011623 0.000005241 0.000004245 0.000005408 -0.000010319 0.000006586 -0.000001536 0.000002497 -0.000000024 0.000002054 0.000002370 0.000005196 0.000006492 -0.000004782 0.000011937 0.000002831 -0.000005217 -0.000004558 0.000001853 0.000002797 -0.000005219 0.000014852 0.000005742 -0.000000301 0.000010489 -0.000003517 0.000008019 0.000005003 0.000005978 -0.000008106 0.000009019 0.000002960 -0.000002511 0.000012592 0.000004796 -0.000006236 0.000005491 0.000002490 -0.000003818 0.000012562 0.000001474 0.000000750 -0.000014608 0.000014903 -0.000004282 -0.000004745 -0.000007635 0.000005637 -0.000005690 0.000000466 -0.000009489 -0.000009058 0.000000403 -0.000001840 -0.000014455 0.000002649 -0.000007323 -0.000012716 -0.000000987 0.000000102 -0.000006357 0.000013557 -0.000000988 -0.000001887 -0.000014216 -0.000013542 -0.000011374 -0.000003307 -0.000000942 -0.000012704 -0.000003491 0.000001389 -0.000006377 -0.000001015 0.000000255 -0.000005078 -0.000002188 0.000002633 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;27,25;21,19/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3;;2.1/rA:30nOCHHC3C3C3C3HC3HC3HHCHHHO1HCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s1;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.809,-1.302,-1.275;1.495,-.3587,-.489;1.7072,-.7575,.5213;2.4752,-.1711,-.9532;.7711,.9732,-.3251;1.4749,2.1811,-.2946;-.623,1.0114,-.1681;.8121,3.3974,-.1049;2.5559,2.1769,-.4277;-1.2796,2.2271,.0188;-1.1778,.0745,-.1903;-.5774,3.4416,.0571;1.3824,4.3247,-.0923;-2.3622,2.2369,.137;-1.3026,4.7488,.2845;-2.2252,4.8037,-.3054;-1.5894,4.8682,1.3381;-.6781,5.6077,.0157;-1.1671,-2.144,.1442;.0159,-1.6556,-.7142;-.8122,-2.1073,1.4839;-.583,-1.0784,1.8388;-1.6172,-2.4824,2.155;.0865,-2.7162,1.7333;-.813,-4.6407,-.479;-1.0446,-3.6747,-.2509;.5944,-4.7057,-.4438;.992,-4.8866,.5748;.9403,-5.539,-1.0747;1.0625,-3.7806,-.8125; Gaussian 09 GINC-KIMIK2203 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;27,25;21,19/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3;;2.1/rA:30nOCHHC3C3C3C3HC3HC3HHCHHHO1HCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s1;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.809,-1.302,-1.275;1.495,-.3587,-.489;1.7072,-.7575,.5213;2.4752,-.1711,-.9532;.7711,.9732,-.3251;1.4749,2.1811,-.2946;-.623,1.0114,-.1681;.8121,3.3974,-.1049;2.5559,2.1769,-.4277;-1.2796,2.2271,.0188;-1.1778,.0745,-.1903;-.5774,3.4416,.0571;1.3824,4.3247,-.0923;-2.3622,2.2369,.137;-1.3026,4.7488,.2845;-2.2252,4.8037,-.3054;-1.5894,4.8682,1.3381;-.6781,5.6077,.0157;-1.1671,-2.144,.1442;.0159,-1.6556,-.7142;-.8122,-2.1073,1.4839;-.583,-1.0784,1.8388;-1.6172,-2.4824,2.155;.0865,-2.7162,1.7333;-.813,-4.6407,-.479;-1.0446,-3.6747,-.2509;.5944,-4.7057,-.4438;.992,-4.8866,.5748;.9403,-5.539,-1.0747;1.0625,-3.7806,-.8125; 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-39822.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 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 19 21 21 21 25 25 27 27 27 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 26 22 23 24 26 27 28 29 30 1.4065 1.0337 1.1067 1.1006 1.5247 1.3983 1.4035 1.3981 1.0892 1.3942 1.089 1.3996 1.0887 1.4035 1.0891 1.512 1.0965 1.0985 1.0954 1.5411 1.3864 1.5855 1.1123 1.1131 1.1139 1.0193 1.4094 1.1083 1.101 1.1003 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 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 20 21 19 19 19 22 22 23 26 25 25 25 28 28 29 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 19 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 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 26 26 22 23 24 23 24 24 27 28 29 30 29 30 30 107.4917 111.2164 108.2392 114.4809 106.0011 107.9206 108.6223 121.1969 120.4913 118.2941 121.0585 119.5703 119.3697 120.4305 118.7069 120.8619 120.9181 119.6222 119.4571 121.5071 119.3756 119.1173 117.7904 121.3903 120.8143 111.4686 111.317 111.5662 106.9081 107.9612 107.3907 109.4781 96.1899 104.2777 112.6755 112.8664 114.1041 105.5711 105.547 105.3227 105.3639 112.8771 109.5297 112.188 106.881 107.0163 108.0984 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 19 1 19 20 26 20 26 19 25 19 25 7 30 7 30 -1 -1 -2 -2 178.4563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.8577 180.63 176.6035 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 2 2 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 20 21 26 26 26 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 19 19 19 19 19 25 25 25 2 2 2 19 19 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 21 21 21 25 25 27 27 27 3 4 5 21 26 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 22 23 24 27 27 28 29 30 49.2699 165.3272 -73.3753 -30.9943 -138.7205 -143.0856 38.4717 92.5009 -85.9418 -21.999 159.5583 -178.1059 2.3378 0.3701 -179.1863 178.2156 -1.4836 -0.2715 -179.9707 -0.1517 -179.5599 179.4055 -0.0027 -0.0464 179.8834 179.6462 -0.424 -0.1674 179.0306 179.2418 -1.5602 0.2658 -178.937 -179.6642 1.133 137.3272 -103.4019 16.5467 -43.499 75.772 -164.2794 62.4611 -178.071 -57.8808 164.4676 -76.0646 44.1257 40.2756 -70.6981 85.321 -155.7266 -35.6844 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. 0.00006 0.00041 0.00145 0.00246 0.00409 0.01018 0.01291 0.01609 0.01643 0.01782 0.01993 0.02079 0.02137 0.02477 0.02583 0.02634 0.02715 0.02871 0.03041 0.03457 0.04310 0.05811 0.05933 0.06110 0.06349 0.06824 0.06861 0.06960 0.08053 0.09141 0.09540 0.10741 0.11086 0.11890 0.12074 0.12341 0.12512 0.12813 0.13148 0.13511 0.13546 0.14863 0.14913 0.17376 0.18200 0.18327 0.18437 0.18936 0.19189 0.19303 0.19437 0.19738 0.20019 0.22808 0.24477 0.27649 0.28559 0.28809 0.29417 0.29582 0.30236 0.30442 0.31538 0.31976 0.32215 0.33057 0.33173 0.33753 0.33900 0.34530 0.35071 0.35242 0.35476 0.35634 0.35876 0.38706 0.41221 0.41536 0.41737 0.42750 0.46724 0.46813 0.48054 0.50788 Angle between quadratic step and forces= 84.07 degrees. 1 2 3 0.00142250 0.00000243 0.00000000 0.00000233 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 2.65783 1.95342 2.09143 2.07986 2.88129 2.64243 2.65222 2.64194 2.05823 2.63472 2.05791 2.64485 2.05729 2.65222 2.05806 2.85727 2.07202 2.07588 2.07002 2.91218 2.61984 2.99624 2.10188 2.10352 2.10493 1.92613 2.66337 2.09440 2.08050 2.07931 1.87608 1.94109 1.88913 1.99807 1.85007 1.88357 1.89582 2.11528 2.10297 2.06462 2.11287 2.08690 2.08339 2.10191 2.07183 2.10944 2.11042 2.08780 2.08492 2.12070 2.08350 2.07899 2.05583 2.11866 2.10861 1.94549 1.94285 1.94720 1.86590 1.88428 1.87432 1.91075 1.67883 1.81999 1.96656 1.96989 1.99149 1.84256 1.84214 1.83823 1.83895 1.97008 1.91165 1.95805 1.86543 1.86779 1.88667 3.11465 2.99948 3.15259 3.08231 0.85992 2.88550 -1.28064 -0.54095 -2.42113 -2.49731 0.67146 1.61445 -1.49997 -0.38395 2.78482 -3.10854 0.04080 0.00646 -3.12739 3.11045 -0.02589 -0.00474 -3.14108 -0.00265 -3.13391 3.13122 -0.00005 -0.00081 3.13956 3.13542 -0.00740 -0.00292 3.12467 3.12836 -0.02723 0.00464 -3.12304 -3.13573 0.01977 2.39681 -1.80470 0.28879 -0.75920 1.32247 -2.86722 1.09015 -3.10793 -1.01021 2.87050 -1.32758 0.77014 0.70294 -1.23391 1.48913 -2.71794 -0.62281 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 0.00001 0.00000 -0.00005 0.00006 0.00005 0.00000 -0.00005 0.00001 -0.00005 0.00000 0.00006 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00019 0.00000 0.00053 0.00001 0.00000 0.00000 -0.00012 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00002 0.00000 0.00005 -0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00009 -0.00009 -0.00001 0.00000 0.00000 -0.00004 -0.00005 0.00010 -0.00035 -0.00038 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00008 -0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00010 0.00013 0.00012 -0.00018 -0.00014 -0.00013 -0.00061 -0.00037 0.00054 0.00055 0.00058 0.00059 0.00057 0.00058 0.00000 -0.00005 -0.00001 -0.00006 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 -0.00004 0.00004 0.00001 0.00002 0.00003 0.00006 0.00007 0.00003 0.00022 0.00006 0.00025 -0.00004 -0.00023 -0.00005 -0.00024 -0.00462 -0.00468 -0.00455 -0.00442 -0.00449 -0.00436 0.00062 0.00061 0.00063 0.00007 0.00007 0.00009 0.00017 0.00063 0.00054 0.00054 0.00052 0.00000 0.00007 -0.00001 0.00001 0.00000 -0.00005 0.00006 0.00005 0.00000 -0.00005 0.00001 -0.00005 0.00000 0.00006 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00019 0.00000 0.00053 0.00001 0.00000 0.00000 -0.00012 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00002 0.00000 0.00005 -0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00009 -0.00009 -0.00001 0.00000 0.00000 -0.00004 -0.00005 0.00010 -0.00035 -0.00038 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00008 -0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00010 0.00013 0.00012 -0.00018 -0.00014 -0.00013 -0.00061 -0.00037 0.00054 0.00055 0.00058 0.00059 0.00057 0.00058 0.00000 -0.00005 -0.00001 -0.00006 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 -0.00004 0.00004 0.00001 0.00002 0.00003 0.00006 0.00007 0.00003 0.00022 0.00006 0.00025 -0.00004 -0.00023 -0.00005 -0.00024 -0.00462 -0.00468 -0.00455 -0.00442 -0.00449 -0.00436 0.00062 0.00061 0.00063 0.00007 0.00007 0.00009 0.00017 0.00063 0.00054 0.00054 0.00052 2.65783 1.95349 2.09142 2.07986 2.88130 2.64238 2.65227 2.64199 2.05823 2.63467 2.05792 2.64480 2.05729 2.65227 2.05806 2.85727 2.07205 2.07586 2.07000 2.91199 2.61984 2.99678 2.10190 2.10352 2.10493 1.92600 2.66338 2.09439 2.08050 2.07930 1.87609 1.94109 1.88917 1.99804 1.85008 1.88355 1.89582 2.11534 2.10291 2.06463 2.11287 2.08691 2.08338 2.10191 2.07181 2.10946 2.11042 2.08779 2.08493 2.12069 2.08352 2.07897 2.05584 2.11875 2.10852 1.94549 1.94285 1.94720 1.86585 1.88423 1.87442 1.91040 1.67845 1.81999 1.96656 1.96989 1.99151 1.84256 1.84212 1.83823 1.83903 1.97006 1.91167 1.95802 1.86542 1.86783 1.88666 3.11462 2.99958 3.15272 3.08243 0.85974 2.88536 -1.28077 -0.54156 -2.42150 -2.49677 0.67201 1.61502 -1.49938 -0.38338 2.78540 -3.10853 0.04076 0.00645 -3.12745 3.11044 -0.02594 -0.00474 -3.14112 -0.00266 -3.13395 3.13125 -0.00004 -0.00079 3.13959 3.13548 -0.00733 -0.00289 3.12489 3.12842 -0.02698 0.00460 -3.12327 -3.13578 0.01954 2.39220 -1.80938 0.28424 -0.76362 1.31798 -2.87158 1.09077 -3.10731 -1.00958 2.87057 -1.32751 0.77023 0.70311 -1.23329 1.48968 -2.71740 -0.62229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.007561 0.001423 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.402485e-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 -0.0258775217 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylPropanoate 6.077700 1.897506 0.000000 1.406465 0.000000 2.080779 1.106737 0.000000 2.039234 1.100612 1.762885 0.000000 2.465803 1.524715 2.141981 2.146590 0.000000 3.679224 2.547301 3.058643 2.639614 1.398315 0.000000 2.937298 2.542868 3.005707 3.407897 1.403493 2.405315 0.000000 4.842890 3.836926 4.296138 4.027399 2.434540 1.398057 2.785116 0.000000 3.983986 2.749227 3.198687 2.407484 2.155167 1.089168 3.395775 2.152780 0.000000 4.300057 3.826534 4.252204 4.560106 2.428145 2.772619 1.394234 2.400071 3.861691 0.000000 2.649283 2.724099 3.085735 3.739854 2.150345 3.388979 1.088999 3.874094 4.291437 2.165067 0.000000 5.118440 4.362940 4.802896 4.836402 2.838597 2.433966 2.441095 1.399593 3.413450 1.403494 3.429161 0.000000 5.778170 4.701484 5.129422 4.706159 3.414731 2.155082 3.873702 1.088672 2.470340 3.390953 4.962661 2.154691 0.000000 4.957222 4.691160 5.066996 5.512481 3.410009 3.861667 2.149339 3.388460 4.950741 1.089079 2.487137 2.154864 4.293411 0.000000 6.595618 5.874551 6.279644 6.325214 4.350456 3.826487 3.825514 2.539591 4.691358 2.535758 4.699943 1.512005 2.744181 2.730220 0.000000 6.886664 6.365820 6.861096 6.874739 4.863229 4.535235 4.119178 3.353065 5.456495 2.763782 4.845174 2.168392 3.645444 2.608285 1.096466 0.000000 7.117046 6.338182 6.571466 6.867767 4.848674 4.390437 4.251796 3.164308 5.248282 2.968543 5.048275 2.168059 3.342583 2.993968 1.098509 1.763399 0.000000 7.184799 6.369823 6.816262 6.654088 4.867747 4.058687 4.600327 2.668459 4.735554 3.433736 5.559512 2.168795 2.429676 3.770041 1.095406 1.772826 1.768033 0.000000 2.574501 3.267303 3.213410 4.285172 3.700534 5.087172 3.217148 5.889549 5.732166 4.374328 2.243648 5.617382 6.957009 4.541023 6.895543 7.042235 7.125692 7.768193 0.000000 1.033703 1.980065 2.278952 2.882532 2.762696 4.126183 2.796313 5.151548 4.606721 4.158224 2.166268 5.189301 6.165903 4.640209 6.614506 6.849274 7.024933 7.332819 1.541060 0.000000 3.299764 3.503402 3.015999 4.527206 3.907582 5.175385 3.534267 5.955236 5.775189 4.599091 2.774336 5.734279 6.976491 4.805080 6.977452 7.277408 7.020223 7.854614 1.386362 2.391999 0.000000 3.418049 3.202339 2.661575 4.239216 3.274913 4.405729 2.897578 5.075124 5.058287 3.837077 2.408283 4.858499 6.065056 4.129466 6.073635 6.472505 6.051912 6.930805 2.085201 2.685073 1.112269 0.000000 4.364035 4.602986 4.086102 5.634799 4.878179 6.108216 4.311823 6.751405 6.767148 5.182337 3.497366 6.370042 7.770772 5.186489 7.475847 7.714388 7.395985 8.420739 2.088157 3.403409 1.113135 1.772262 0.000000 3.401751 3.532857 2.816445 4.404651 4.279942 5.479434 4.244273 6.425133 5.891568 5.407579 3.617595 6.416395 7.388297 5.751355 7.730133 8.127138 7.777482 8.533627 2.103344 2.668412 1.113881 1.772572 1.770622 0.000000 3.796239 4.864468 4.736167 5.569045 5.835156 7.197623 5.663800 8.209280 7.604722 6.901558 4.738102 8.103515 9.238380 7.076763 9.433150 9.550982 9.712076 10.261212 2.597527 3.106939 3.204880 4.256192 3.499006 3.067127 0.000000 3.180252 4.183549 4.083901 5.015641 4.990470 6.374925 4.705674 7.313190 6.872784 5.912539 3.752023 7.138253 8.360913 6.069015 8.444345 8.560351 8.706471 9.293404 1.585544 2.327172 2.349503 3.364569 2.745497 2.476908 1.019262 0.000000 3.510240 4.439548 4.213961 4.935463 5.682853 6.944448 5.851728 8.113083 7.156626 7.196426 5.104415 8.246358 9.071488 7.568225 9.670311 9.919559 9.980170 10.401724 3.163951 3.116180 3.527924 4.444513 4.072825 2.992605 1.409396 1.945896 0.000000 4.037878 4.678367 4.190909 5.174008 5.932625 7.137359 6.160069 8.313808 7.303687 7.488230 5.468648 8.490628 9.243679 7.885864 9.909071 10.248304 10.119462 10.641072 3.516925 3.612987 3.436043 4.310581 3.883974 2.621584 2.104578 2.509649 1.108306 0.000000 4.243737 5.242751 5.098785 5.584304 6.557363 7.777817 6.795080 8.989777 7.909716 8.150770 6.064633 9.177997 9.922337 8.534571 10.616741 10.843589 10.978668 11.316211 4.177619 4.008110 4.625402 5.541284 5.129761 4.072090 2.058138 2.845017 1.100952 1.774567 0.000000 2.534100 3.464340 3.366587 3.878672 4.787627 5.998411 5.120501 7.217185 6.153912 6.501437 4.501999 7.456966 8.143556 6.988597 8.918917 9.206343 9.298413 9.584167 2.926542 2.370789 3.404145 4.127855 4.203843 2.926917 2.090075 2.183179 1.100323 1.775615 1.781978 0.000000 1.7495609 0.2936871 0.2655410 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= 4.17D-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= 228 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -617.069971404160 -617.069971404 1 6.113617117490e+02 -3.029324865720e+03 1.013248398257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355910948. 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= 6.0777, EpsInf= 1.8975) 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=359423402. 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= 1.41D+02 5.65D+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= 2.16D+01 8.63D-01. 90 vectors produced by pass 2 Test12= 9.76D-15 1.08D-09 XBig12= 1.32D-01 4.54D-02. 90 vectors produced by pass 3 Test12= 9.76D-15 1.08D-09 XBig12= 3.45D-04 1.73D-03. 90 vectors produced by pass 4 Test12= 9.76D-15 1.08D-09 XBig12= 3.63D-07 5.81D-05. 54 vectors produced by pass 5 Test12= 9.76D-15 1.08D-09 XBig12= 2.81D-10 1.33D-06. 4 vectors produced by pass 6 Test12= 9.76D-15 1.08D-09 XBig12= 1.94D-13 4.51D-08. 2 vectors produced by pass 7 Test12= 9.76D-15 1.08D-09 XBig12= 1.91D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 510 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.601 -8.925 193.577 -12.747 8.342 93.577 198.892 -3.606 213.666 -11.542 11.299 113.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1525.300S 2024-04-22T14:29:11.000 -10.17210 -10.16553 -10.16334 -10.16276 -10.16202 -10.15995 -10.15993 -10.15104 -0.94496 -0.93406 -0.87170 -0.82696 -0.75037 -0.71394 -0.67739 -0.61890 -0.61408 -0.58478 -0.57732 -0.54186 -0.47245 -0.44660 -0.44115 -0.43631 -0.42388 -0.39922 -0.38921 -0.38314 -0.38148 -0.37771 -0.36808 -0.35985 -0.35875 -0.35365 -0.32902 -0.31949 -0.31779 -0.30526 -0.27914 -0.26799 -0.22419 -0.21147 -0.20637 -0.19825 -0.16618 -0.16464 0.02384 0.02709 0.12145 0.12500 0.14059 0.15769 0.16186 0.16846 0.17911 0.18757 0.19689 0.20483 0.20624 0.20917 0.21736 0.22085 0.23041 0.24469 0.24812 0.25617 0.27468 0.28850 0.29771 0.34479 0.35834 0.36698 0.37053 0.38263 0.40856 0.50882 0.52903 0.53846 0.54054 0.55437 0.57242 0.58203 0.58660 0.59013 0.60159 0.61421 0.62007 0.62161 0.62907 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4.14424 4.16577 4.18065 4.25090 4.29067 4.31174 4.35336 4.37098 4.48782 4.74476 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 -0.706371 -0.102874 0.116787 0.115002 0.125955 -0.199697 -0.200623 -0.201181 0.117595 -0.206545 0.168773 0.170280 0.117553 0.120038 -0.532991 0.157942 0.160941 0.152790 -0.711130 0.447948 -0.154216 0.076171 0.069293 0.073148 -0.718147 0.420091 -0.202529 0.089073 0.105485 0.131437 -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 -0.258422 0.128914 0.125955 -0.082102 -0.031850 -0.083628 -0.086507 0.170280 -0.061318 -0.711130 0.064397 -0.298056 0.123467 -1.00000 1.26205191e+00 4.74068763e+00 1.08350982e+00 1.56600633e+02 -8.92474377e+00 1.93577348e+02 -1.27473657e+01 8.34215459e+00 9.35773811e+01 -8.0878 0.0010 0.0012 0.0013 7.6123 19.8761 22.6744 28.0852 42.3082 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 20.2364 28.0265 42.0889 58.6784 75.2683 85.7438 98.4980 117.6004 135.9900 156.1951 176.8469 193.1738 205.1796 219.7168 302.0163 322.7375 335.7799 358.0736 405.6612 425.4320 488.6151 575.4269 654.3422 712.3227 755.8342 822.0856 845.0861 883.4750 951.9005 1008.9222 1026.4097 1032.7543 1041.7964 1062.0362 1073.0281 1087.2111 1097.9048 1103.2813 1118.4984 1161.9146 1182.9273 1202.0904 1208.2905 1214.3966 1219.0341 1233.6101 1241.3404 1283.7145 1339.9870 1361.7273 1410.7532 1439.5356 1462.8154 1505.0120 1509.7357 1511.4146 1517.6182 1518.1723 1518.8275 1522.8697 1527.4852 1547.5573 1565.2862 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