Gaussian 09 GINC-KIMIK2174 EGARCIAP Opt freq EM64L-G09RevD.01 9-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 30 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 168.10520000000002 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;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-11616.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nos 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2203,71=1,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=-2,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 16 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 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 26 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00159 0.00436 0.00565 0.00676 0.01347 0.01484 0.01565 0.02080 0.02099 0.02103 0.02111 0.02124 0.02144 0.02347 0.02766 0.03074 0.03897 0.04779 0.05579 0.06514 0.07015 0.07091 0.07356 0.07439 0.07489 0.08105 0.08929 0.10212 0.10242 0.11594 0.11944 0.12083 0.13145 0.15629 0.15921 0.15998 0.16000 0.16001 0.16007 0.16016 0.16042 0.16089 0.16124 0.16236 0.16448 0.17595 0.19504 0.21128 0.22228 0.23026 0.24070 0.24947 0.25471 0.28586 0.29734 0.31244 0.31789 0.32229 0.32359 0.32626 0.33061 0.33598 0.33717 0.33915 0.34104 0.34227 0.34290 0.34935 0.34955 0.35050 0.35448 0.37710 0.40602 0.41628 0.42131 0.42902 0.45278 0.45648 0.46118 0.46481 0.47649 0.49992 0.57137 -1.74425756e-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 2.65449 1.95534 2.09214 2.08057 2.88196 2.64207 2.65231 2.64196 2.05848 2.63435 2.05844 2.64433 2.05764 2.65208 2.05823 2.85747 2.07231 2.07609 2.07033 2.90745 2.61781 3.00445 2.10293 2.10394 2.10576 1.92500 2.66141 2.09539 2.08149 2.07917 1.87601 1.94287 1.88987 1.99865 1.84963 1.88163 1.89498 2.11601 2.10199 2.06486 2.11315 2.08656 2.08344 2.10123 2.07137 2.11056 2.10993 2.08815 2.08506 2.12115 2.08301 2.07902 2.05601 2.11868 2.10841 1.94569 1.94361 1.94727 1.86569 1.88345 1.87425 1.91604 1.68768 1.81375 1.96736 1.97001 1.99214 1.84206 1.84153 1.83758 1.83845 1.97009 1.91281 1.95872 1.86443 1.86741 1.88607 3.11024 2.99246 3.15637 3.07177 0.86291 2.88939 -1.27690 -0.53950 -2.41813 -2.50215 0.66724 1.60839 -1.50540 -0.38807 2.78132 -3.10802 0.04161 0.00635 -3.12721 3.10968 -0.02548 -0.00492 -3.14008 -0.00239 -3.13380 3.13118 -0.00023 -0.00049 3.14022 3.13453 -0.00795 -0.00304 3.12460 3.12839 -0.02716 0.00447 -3.12325 -3.13624 0.01923 2.38693 -1.81421 0.27978 -0.76904 1.31301 -2.87619 1.09714 -3.10094 -1.00351 2.88649 -1.31159 0.78584 0.68678 -1.25608 1.51683 -2.69072 -0.59513 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00009 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00014 -0.00019 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00010 -0.00002 -0.00010 -0.00004 -0.00004 -0.00001 -0.00014 0.00012 0.00009 0.00010 0.00011 0.00012 0.00013 0.00013 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 0.00019 0.00019 0.00019 -0.00005 -0.00005 -0.00005 -0.00008 -0.00004 -0.00025 -0.00024 -0.00023 0.00000 0.00002 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 -0.00007 0.00001 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00011 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00004 -0.00003 -0.00008 0.00004 0.00004 0.00001 0.00016 0.00028 -0.00010 -0.00010 -0.00014 -0.00014 -0.00015 -0.00014 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 0.00000 -0.00001 0.00001 -0.00001 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 0.00011 0.00011 0.00010 0.00007 0.00006 0.00005 -0.00016 -0.00019 0.00006 0.00004 0.00004 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00001 0.00017 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00015 -0.00031 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00014 -0.00005 -0.00017 0.00000 0.00000 -0.00001 0.00002 0.00040 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00014 -0.00015 -0.00015 -0.00013 -0.00014 -0.00014 0.00030 0.00029 0.00029 0.00002 0.00001 0.00001 -0.00025 -0.00024 -0.00019 -0.00020 -0.00019 2.65447 1.95537 2.09215 2.08057 2.88196 2.64206 2.65232 2.64197 2.05848 2.63434 2.05844 2.64432 2.05764 2.65209 2.05822 2.85747 2.07231 2.07609 2.07032 2.90736 2.61782 3.00463 2.10293 2.10394 2.10576 1.92497 2.66141 2.09539 2.08148 2.07917 1.87600 1.94289 1.88987 1.99865 1.84963 1.88162 1.89497 2.11602 2.10197 2.06486 2.11315 2.08657 2.08344 2.10124 2.07136 2.11057 2.10994 2.08815 2.08506 2.12115 2.08301 2.07902 2.05601 2.11869 2.10840 1.94569 1.94361 1.94728 1.86569 1.88345 1.87426 1.91611 1.68753 1.81344 1.96736 1.96999 1.99216 1.84206 1.84153 1.83757 1.83850 1.97008 1.91278 1.95874 1.86444 1.86740 1.88608 3.11022 2.99260 3.15632 3.07159 0.86290 2.88940 -1.27691 -0.53948 -2.41773 -2.50216 0.66724 1.60836 -1.50543 -0.38808 2.78131 -3.10801 0.04162 0.00635 -3.12720 3.10967 -0.02550 -0.00492 -3.14009 -0.00238 -3.13379 3.13119 -0.00023 -0.00048 3.14022 3.13453 -0.00794 -0.00305 3.12459 3.12838 -0.02716 0.00447 -3.12325 -3.13624 0.01922 2.38678 -1.81436 0.27963 -0.76918 1.31287 -2.87633 1.09744 -3.10064 -1.00322 2.88651 -1.31157 0.78585 0.68653 -1.25632 1.51663 -2.69092 -0.59532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001625 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.592288e-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 1.4047 1.0347 1.1071 1.101 1.5251 1.3981 1.4035 1.3981 1.0893 1.394 1.0893 1.3993 1.0889 1.4034 1.0892 1.5121 1.0966 1.0986 1.0956 1.5386 1.3853 1.5899 1.1128 1.1134 1.1143 1.0187 1.4084 1.1088 1.1015 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 30 107.4873 111.3181 108.2816 114.514 105.9761 107.8094 108.5742 121.2387 120.435 118.3078 121.0747 119.5511 119.3726 120.3919 118.6808 120.9263 120.8903 119.6423 119.4649 121.5332 119.3475 119.1193 117.801 121.3913 120.8028 111.48 111.3609 111.5706 106.896 107.9137 107.3869 109.781 96.6971 103.9199 112.7214 112.873 114.1415 105.5422 105.5119 105.2854 105.3357 112.8778 109.5958 112.2265 106.8237 106.9947 108.0639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 178.2039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.4554 180.8464 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 49.4411 165.55 -73.1611 -30.9113 -138.5484 -143.3626 38.2301 92.154 -86.2533 -22.2347 159.358 -178.0764 2.3841 0.3639 -179.1757 178.1716 -1.4599 -0.2817 -179.9132 -0.1368 -179.5533 179.4036 -0.0129 -0.028 179.9211 179.5952 -0.4557 -0.1741 179.0261 179.2435 -1.5563 0.2561 -178.9491 -179.6931 1.1017 136.7608 -103.9465 16.0301 -44.0629 75.2298 -164.7935 62.8613 -177.6707 -57.497 165.3836 -75.1484 45.0252 39.3496 -71.9681 86.9077 -154.1669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PMMA 3.900000 2.222000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10520000000002 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 3.282007 4.419422 2.914577 5.098353 5.066396 3.865700 2.418259 4.888659 6.088504 4.161331 6.109006 6.504990 6.091823 6.964444 2.085683 2.667184 1.111409 0.000000 4.364007 4.606959 4.087264 5.636510 4.888870 6.122398 4.326475 6.769942 6.778876 5.202517 3.509082 6.391801 7.789670 5.208691 7.501062 7.736335 7.424962 8.445123 2.089234 3.402435 1.112819 1.771712 0.000000 3.413514 3.553508 2.836298 4.420433 4.309214 5.511826 4.275792 6.461241 5.920968 5.443085 3.644854 6.454370 7.424524 5.786158 7.770067 8.162952 7.820094 8.573234 2.103648 2.674942 1.113179 1.772080 1.770377 0.000000 3.758189 4.836817 4.713664 5.525967 5.823361 7.182328 5.672262 8.204005 7.578761 6.918458 4.756160 8.112791 9.229436 7.106153 9.449577 9.568133 9.739399 10.269333 2.595681 3.084163 3.221406 4.260792 3.548920 3.070263 0.000000 3.147070 4.159171 4.058756 4.980115 4.983268 6.366101 4.717993 7.314445 6.854442 5.933738 3.772895 7.152918 8.359360 6.101801 8.465912 8.583676 8.735836 9.308231 1.581143 2.303900 2.355423 3.360771 2.779381 2.465882 1.019841 0.000000 3.497373 4.425911 4.202256 4.903333 5.682124 6.936684 5.870619 8.113512 7.137131 7.220161 5.134861 8.260977 9.066853 7.602693 9.689804 9.940984 10.007451 10.413031 3.182264 3.119168 3.552199 4.450795 4.122225 3.008157 1.411113 1.950226 0.000000 4.004060 4.640616 4.152960 5.123156 5.904978 7.104948 6.148532 8.288267 7.262485 7.481748 5.466569 8.476886 9.214344 7.889107 9.900029 10.240765 10.117234 10.625415 3.501751 3.586712 3.425936 4.283214 3.903533 2.603411 2.105351 2.489752 1.107417 0.000000 4.259977 5.250975 5.102654 5.575475 6.575313 7.787504 6.830595 9.006255 7.907739 8.189682 6.110968 9.207865 9.933227 8.583064 10.650437 10.880812 11.017127 11.342319 4.203581 4.034084 4.647783 5.548955 5.171396 4.081857 2.057030 2.854507 1.100107 1.774301 0.000000 2.540657 3.469862 3.380374 3.856691 4.806330 6.006078 5.161243 7.233137 6.146840 6.544612 4.556965 7.488731 8.152736 7.042100 8.954398 9.243054 9.342868 9.609853 2.982127 2.405784 3.465799 4.166972 4.281991 2.987408 2.091545 2.204525 1.100565 1.775536 1.782081 0.000000 1.7526865 0.2925067 0.2647844 -10.16043 -10.15849 -10.15434 -10.15257 -10.15052 -10.14986 -10.14940 -10.14106 -0.93068 -0.91810 -0.85626 -0.81733 -0.74127 -0.70435 -0.66845 -0.60557 -0.60374 -0.57191 -0.56774 -0.53222 -0.46176 -0.43444 -0.42970 -0.42365 -0.41441 -0.39188 -0.37937 -0.37136 -0.37097 -0.36643 -0.35435 -0.34698 -0.34562 -0.34355 -0.31817 -0.30878 -0.30471 -0.29560 -0.26594 -0.25352 -0.21417 -0.19932 -0.19523 -0.18307 -0.15152 -0.14984 0.03350 0.03681 0.12967 0.13560 0.14834 0.16622 0.17212 0.17703 0.18965 0.19907 0.20630 0.21465 0.21636 0.22065 0.22943 0.23195 0.24084 0.25770 0.25961 0.26556 0.28588 0.29935 0.30792 0.35572 0.36761 0.37993 0.38353 0.39201 0.42087 0.51789 0.53968 0.54749 0.54972 0.56503 0.58245 0.59635 0.59830 0.60141 0.61271 0.62646 0.63046 0.63153 0.64060 0.64964 0.65292 0.67037 0.68792 0.71633 0.72440 0.74189 0.75523 0.75565 0.77141 0.78032 0.81561 0.82644 0.85374 0.85968 0.87822 0.88643 0.89886 0.90661 0.91008 0.91969 0.92322 0.92806 0.93699 0.94488 0.95961 0.96663 0.97448 0.99226 1.01426 1.03306 1.04144 1.04278 1.05580 1.07467 1.09208 1.10320 1.13119 1.15484 1.16369 1.17492 1.21080 1.22275 1.25337 1.27643 1.29017 1.30581 1.34461 1.40374 1.42020 1.43456 1.44950 1.46109 1.49385 1.49796 1.50582 1.52330 1.53853 1.55500 1.56667 1.58054 1.59848 1.62634 1.69497 1.74266 1.74845 1.76848 1.82121 1.83265 1.83842 1.85439 1.86732 1.88534 1.89543 1.92570 1.92930 1.94844 1.97097 2.02175 2.04200 2.06435 2.08698 2.13015 2.13480 2.14951 2.16686 2.17891 2.19088 2.19178 2.21882 2.22452 2.23271 2.25333 2.26354 2.30619 2.32399 2.35041 2.35516 2.38337 2.39604 2.43425 2.44432 2.45932 2.47804 2.52650 2.53828 2.54884 2.64118 2.65285 2.67111 2.69592 2.72442 2.79965 2.83684 2.85460 2.88555 2.91676 2.95634 2.96658 3.00149 3.13434 3.44359 3.92452 3.99337 4.12659 4.15417 4.17591 4.19965 4.26005 4.30136 4.32509 4.36337 4.38077 4.49782 4.75432 3.1796 11.9042 2.7045 12.6149 -85.3968 -129.0515 -90.3993 -12.5831 0.7917 -5.5697 16.2191 -27.4356 11.2166 -12.5831 0.7917 -5.5697 18.8093 198.7956 22.0977 52.8520 17.8903 5.4185 1.5116 -0.8076 29.1637 -0.4808 -670.5718 -5512.8212 -345.2047 55.7048 86.0552 -154.1926 -130.5410 95.6511 -45.9094 -924.8586 -174.4512 -870.1968 -22.6633 4.7598 19.8248 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:.8155,-1.3015,-1.2836;1.4998,-.3596,-.4976;1.7137,-.758,.5129;2.4798,-.1691,-.9619;.7745,.9715,-.3304;1.4765,2.18,-.2923;-.6202,1.0068,-.177;.8121,3.3947,-.099;2.558,2.1774,-.4227;-1.2781,2.2209,.0138;-1.1731,.0687,-.2042;-.5776,3.4362,.0594;1.3811,4.3229,-.0806;-2.3611,2.2288,.1297;-1.3054,4.7412,.2908;-2.2216,4.8019,-.3088;-1.6041,4.8519,1.3423;-.6783,5.6028,.0362;-1.1605,-2.1353,.1377;.0204,-1.6549,-.7236;-.8102,-2.0961,1.4774;-.5856,-1.0658,1.8329;-1.616,-2.4736,2.1466;.0901,-2.7018,1.731;-.8197,-4.6451,-.4505;-1.0517,-3.6756,-.2411;.5874,-4.7031,-.4347;.9999,-4.8871,.578;.9301,-5.5321,-1.0739;1.0464,-3.7744,-.8051; 0.000000 1.404695 0.000000 2.080771 1.107114 0.000000 2.038535 1.100992 1.763198 0.000000 2.465098 1.525066 2.141107 2.146555 0.000000 3.679694 2.547966 3.055552 2.640632 1.398121 0.000000 2.934979 2.542508 3.006268 3.407148 1.403544 2.405364 0.000000 4.843334 3.837584 4.293340 4.028257 2.434574 1.398066 2.785585 0.000000 3.984974 2.749850 3.194488 2.408902 2.154898 1.089303 3.395796 2.152931 0.000000 4.298150 3.825939 4.251378 4.559201 2.427551 2.771955 1.394038 2.399908 3.861164 0.000000 2.645145 2.722821 3.087238 3.738159 2.150336 3.389042 1.089279 3.874837 4.291285 2.165799 0.000000 5.117608 4.362799 4.800727 4.836205 2.838122 2.433402 2.441172 1.399321 3.413113 1.403421 3.429850 0.000000 5.779328 4.702519 5.126246 4.707610 3.415005 2.155459 3.874356 1.088857 2.470888 3.390999 4.963589 2.154682 0.000000 4.954862 4.690390 5.066709 5.511385 3.409465 3.861092 2.148934 3.388344 4.950304 1.089166 2.487718 2.154891 4.293480 0.000000 6.594834 5.874503 6.277439 6.325244 4.350082 3.826178 3.825469 2.539459 4.691357 2.535640 4.700564 1.512107 2.744201 2.730033 0.000000 6.886639 6.365995 6.861089 6.873169 4.863064 4.533329 4.121233 3.350698 5.453970 2.766905 4.849109 2.168740 3.641568 2.614009 1.096619 0.000000 7.114328 6.338707 6.570122 6.870056 4.849032 4.393347 4.249783 3.168351 5.252752 2.965284 5.045425 2.168779 3.349052 2.987360 1.098618 1.763471 0.000000 7.186262 6.370193 6.812387 6.654667 4.867656 4.057970 4.601238 2.667399 4.734772 3.434690 5.561338 2.169065 2.427600 3.771528 1.095569 1.772546 1.768210 0.000000 2.572907 3.260979 3.209151 4.280969 3.689918 5.075485 3.203769 5.876101 5.721940 4.359591 2.230414 5.602433 6.943761 4.526209 6.879792 7.032121 7.104135 7.753754 0.000000 1.034721 1.979226 2.280436 2.883182 2.760612 4.124591 2.791746 5.149312 4.606081 4.153541 2.159820 5.185504 6.164288 4.634890 6.610391 6.847554 7.017456 7.330688 1.538558 0.000000 3.301101 3.500312 3.015061 4.526298 3.897338 5.161948 3.521547 5.938515 5.763469 4.582309 2.765101 5.715815 6.959345 4.788095 6.957173 7.263966 6.994486 7.833687 1.385285 2.393486 0.000000 3.425088 3.206083 2.669011 4.243990 3.268050 4.393629 2.887370 5.057881 5.048563 3.819864 2.404636 4.838710 6.047101 4.111905 6.051285 6.457086 6.024713 6.906989 2.085248 2.692562 1.112823 0.000000 4.364848 4.600946 4.086371 5.634566 4.870112 6.096493 4.301620 6.736098 6.756803 5.167304 3.490794 6.352899 7.754656 5.170592 7.456121 7.702515 7.369481 8.399990 2.087475 3.403793 1.113359 1.772541 0.000000 3.402156 3.527008 2.810326 4.401898 4.267371 5.463289 4.230702 6.406072 5.876655 5.390155 3.607792 6.396442 7.368491 5.734350 7.708453 8.112363 7.751088 8.510481 2.103190 2.669389 1.114322 1.772951 1.770710 0.000000 3.814143 4.873177 4.738747 5.584148 5.839694 7.202738 5.662087 8.211303 7.612881 6.896980 4.733451 8.100970 9.241502 7.068416 9.428111 9.551551 9.696510 10.260410 2.600234 3.117994 3.195994 4.252105 3.477729 3.059913 0.000000 3.195222 4.191858 4.090009 5.028546 4.993811 6.378249 4.702697 7.313225 6.878957 5.906354 3.746421 7.133858 8.361804 6.059125 8.437429 8.558115 8.690791 9.289993 1.589888 2.337828 2.346577 3.366006 2.732120 2.478146 1.018665 0.000000 3.513389 4.438782 4.210772 4.941320 5.678665 6.941764 5.841966 8.107956 7.157165 7.184995 5.091439 8.237100 9.067774 7.554018 9.659484 9.912247 9.962871 10.394023 3.158551 3.113973 3.522220 4.443895 4.060639 2.990461 1.408357 1.944221 0.000000 4.044219 4.680234 4.190783 5.178838 5.932812 7.136341 6.158947 8.311539 7.303089 7.485390 5.467451 8.487253 9.241317 7.882377 9.904598 10.248937 10.109984 10.637024 3.526070 3.619438 3.445988 4.323250 3.889486 2.632962 2.104091 2.519468 1.108832 0.000000 4.237352 5.235580 5.091555 5.583520 6.547794 7.770805 6.779799 8.980697 7.906328 8.134441 6.045553 9.164476 9.915173 8.515372 10.601977 10.831016 10.958441 11.305086 4.168556 3.997896 4.619965 5.540300 5.119463 4.072316 2.058460 2.840407 1.101476 1.774752 0.000000 2.529308 3.458431 3.358714 3.882922 4.777285 5.991840 5.102169 7.207620 6.152597 6.482126 4.478434 7.441567 8.136490 6.965810 8.902142 9.191257 9.276258 9.571497 2.906182 2.356180 3.387265 4.118143 4.182467 2.914935 2.089571 2.174857 1.100250 1.775733 1.781956 0.000000 1.7486388 0.2943455 0.2659607 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= 4.16D-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 1.25096170e+00 4.68348891e+00 1.06403359e+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 0.002047967 0.002182987 0.000957715 -0.001894767 -0.002351627 -0.001552937 0.000053617 0.000191741 0.000465088 0.000320135 0.000210978 -0.000195756 0.000379811 0.000481811 0.000108011 -0.000731757 -0.000000759 0.000236683 -0.000270774 0.000001754 0.000187444 -0.000405688 -0.000125679 0.000013784 0.000159646 -0.000061613 -0.000056696 0.000765048 0.000117312 -0.000052825 -0.000064633 -0.000444106 -0.000099722 0.000469248 -0.000545820 -0.000252110 0.000121860 0.000318846 0.000004678 -0.000059609 -0.000133017 -0.000008443 0.000074015 -0.000388084 0.000205219 -0.000077126 0.000131103 -0.000124517 -0.000104870 0.000174129 0.000172659 0.000042056 0.000240714 -0.000101512 0.001145280 0.001027631 0.002023056 -0.000984417 -0.000737451 -0.000234930 -0.000951997 -0.000288183 -0.002457704 0.000152761 0.000570377 0.000402263 -0.000191716 -0.000092375 0.000243349 0.000452961 -0.000272173 0.000276858 0.002036099 -0.000806630 0.000423417 -0.000474913 -0.000098664 -0.000629375 -0.002678955 0.001185972 -0.000373595 0.000375939 -0.000170870 0.000564097 0.000135533 -0.000403120 -0.000273047 0.000159246 0.000084814 0.000128848 0.002678955 0.000790317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.061608399947 -617.061608645043 -0.000000245096 -617.061608644791 0.000000000252 -617.061608649028 -0.000000004237 -617.061608649042 -0.000000000014 -617.061608649065 -0.000000000023 -617.061608649 6 6.113605012711e+02 -3.030025438337e+03 1.013553789495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355934648. 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) PT9407.800S Tue Jul 9 15:36:04 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.702553 -0.101799 0.116053 0.111903 0.129875 -0.197622 -0.198173 -0.199399 0.113458 -0.204721 0.172229 0.171911 0.112137 0.117422 -0.532279 0.156206 0.158899 0.149999 -0.709285 0.448829 -0.151724 0.073667 0.066905 0.071264 -0.716248 0.422992 -0.199876 0.085962 0.101642 0.132325 -1.00000 -10.16075 -10.15835 -10.15400 -10.15216 -10.14989 -10.14964 -10.14924 -10.13995 -0.93206 -0.92029 -0.85809 -0.81700 -0.74080 -0.70386 -0.66798 -0.60556 -0.60332 -0.57160 -0.56732 -0.53173 -0.46190 -0.43458 -0.42979 -0.42439 -0.41384 -0.39156 -0.37902 -0.37142 -0.37076 -0.36679 -0.35501 -0.34668 -0.34575 -0.34363 -0.31794 -0.30856 -0.30585 -0.29493 -0.26604 -0.25392 -0.21374 -0.19893 -0.19528 -0.18417 -0.15220 -0.15057 0.03397 0.03743 0.12991 0.13603 0.14847 0.16663 0.17265 0.17732 0.18996 0.19876 0.20638 0.21499 0.21656 0.22096 0.22928 0.23243 0.24152 0.25626 0.26184 0.26518 0.28693 0.30109 0.30829 0.35631 0.36805 0.37979 0.38118 0.39278 0.42136 0.51819 0.53972 0.54791 0.55014 0.56514 0.58300 0.59514 0.59879 0.60185 0.61299 0.62670 0.63076 0.63207 0.64028 0.65075 0.65302 0.67143 0.68854 0.72137 0.72561 0.74278 0.75520 0.75720 0.77318 0.78073 0.81617 0.82721 0.85351 0.85938 0.87784 0.88677 0.89875 0.90646 0.90896 0.92054 0.92275 0.92624 0.93696 0.94604 0.95969 0.96570 0.97364 0.99147 1.01480 1.03197 1.04222 1.04396 1.05521 1.07561 1.09297 1.10353 1.13136 1.15605 1.16460 1.17599 1.21279 1.22360 1.25403 1.27948 1.29092 1.30730 1.34998 1.39966 1.42048 1.43592 1.45011 1.46030 1.49447 1.49942 1.50624 1.52395 1.53970 1.55565 1.56601 1.57898 1.59900 1.62387 1.69622 1.73895 1.74914 1.76698 1.82052 1.83337 1.83767 1.85361 1.86853 1.88341 1.89580 1.92662 1.92932 1.94897 1.97391 2.02122 2.04134 2.06551 2.08840 2.13260 2.13735 2.15026 2.16768 2.18007 2.18823 2.19440 2.22003 2.22605 2.23263 2.25415 2.26521 2.30669 2.32576 2.35114 2.35579 2.38358 2.39633 2.43680 2.44510 2.46034 2.47765 2.52840 2.54182 2.55010 2.64222 2.65381 2.66559 2.69702 2.72539 2.80102 2.83766 2.85553 2.88688 2.91778 2.95494 2.96702 3.00418 3.13565 3.44466 3.91625 3.99373 4.12713 4.15449 4.17630 4.19219 4.25982 4.30486 4.32481 4.36413 4.38140 4.49803 4.75497 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 -0.701743 -0.099776 0.114830 0.110979 0.127505 -0.197647 -0.198076 -0.199821 0.112792 -0.205564 0.174352 0.172366 0.111901 0.116755 -0.532430 0.155966 0.158659 0.149611 -0.707508 0.449221 -0.150606 0.073153 0.067183 0.070642 -0.713947 0.421739 -0.199454 0.084777 0.100511 0.133630 -1.00000 1.20475025e+00 4.63125178e+00 1.02567998e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0622 11.7715 2.6070 12.4395 -85.4839 -129.0511 -90.3291 -12.3993 0.9782 -4.9040 16.1375 -27.4297 11.2922 -12.3993 0.9782 -4.9040 17.7369 198.7318 22.1135 52.8789 18.0178 5.6628 0.8101 -1.4712 26.1258 -1.0107 -673.1482 -5497.8896 -342.5950 52.5871 86.3267 -161.3194 -111.5092 96.3123 -42.6760 -923.7253 -174.6297 -862.0332 -22.0385 8.0327 19.5085 0 -617.0616086 4.158E-9 6.484E-6 11.9978191,-20.39333,8.395511,-9.2185646,0.7272804,-3.6460073 C01 [X(C10H17O3)] 1.091782 4.5837618 0.853168 0.000010143 0.000003151 0.000000604 -0.000001514 -0.000005378 0.000003145 -0.000001617 -0.000003325 0.000007026 0.000001878 -0.000004992 0.000008148 -0.000002731 -0.000004751 0.000003623 0.000008966 -0.000004196 0.000007193 0.000006521 0.000002169 -0.000003481 0.000006196 -0.000002219 0.000003385 0.000006186 -0.000004606 0.000009927 0.000003717 0.000000024 -0.000003545 0.000001991 0.000002655 -0.000003187 0.000010440 0.000003004 -0.000000435 0.000010562 -0.000002947 0.000006378 0.000005416 0.000005339 -0.000007814 0.000009483 0.000004638 -0.000003617 0.000012638 0.000004665 -0.000006485 0.000006005 0.000002597 -0.000004183 0.000012728 0.000001042 -0.000000109 -0.000006168 0.000019164 -0.000013892 -0.000012051 -0.000006969 0.000003820 -0.000006993 -0.000004729 0.000004551 -0.000010140 -0.000000610 -0.000003262 -0.000013022 0.000002454 -0.000008204 -0.000012943 -0.000000367 -0.000000312 -0.000011573 0.000002552 -0.000004396 -0.000002132 -0.000000485 -0.000002337 -0.000001289 -0.000001645 0.000002231 -0.000014997 -0.000001915 0.000000808 -0.000010392 -0.000001094 0.000001889 -0.000005307 -0.000003228 0.000002532 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:.8155,-1.3015,-1.2836;1.4998,-.3596,-.4976;1.7137,-.758,.5129;2.4798,-.1691,-.9619;.7745,.9715,-.3304;1.4765,2.18,-.2923;-.6202,1.0068,-.177;.8121,3.3947,-.099;2.558,2.1774,-.4227;-1.2781,2.2209,.0138;-1.1731,.0687,-.2042;-.5776,3.4362,.0594;1.3811,4.3229,-.0806;-2.3611,2.2288,.1297;-1.3054,4.7412,.2908;-2.2216,4.8019,-.3088;-1.6041,4.8519,1.3423;-.6783,5.6028,.0362;-1.1605,-2.1353,.1377;.0204,-1.6549,-.7236;-.8102,-2.0961,1.4774;-.5856,-1.0658,1.8329;-1.616,-2.4736,2.1466;.0901,-2.7018,1.731;-.8197,-4.6451,-.4505;-1.0517,-3.6756,-.2411;.5874,-4.7031,-.4347;.9999,-4.8871,.578;.9301,-5.5321,-1.0739;1.0464,-3.7744,-.8051; Gaussian 09 GINC-KIMIK2174 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:.8155,-1.3015,-1.2836;1.4998,-.3596,-.4976;1.7137,-.758,.5129;2.4798,-.1691,-.9619;.7745,.9715,-.3304;1.4765,2.18,-.2923;-.6202,1.0068,-.177;.8121,3.3947,-.099;2.558,2.1774,-.4227;-1.2781,2.2209,.0138;-1.1731,.0687,-.2042;-.5776,3.4362,.0594;1.3811,4.3229,-.0806;-2.3611,2.2288,.1297;-1.3054,4.7412,.2908;-2.2216,4.8019,-.3088;-1.6041,4.8519,1.3423;-.6783,5.6028,.0362;-1.1605,-2.1353,.1377;.0204,-1.6549,-.7236;-.8102,-2.0961,1.4774;-.5856,-1.0658,1.8329;-1.616,-2.4736,2.1466;.0901,-2.7018,1.731;-.8197,-4.6451,-.4505;-1.0517,-3.6756,-.2411;.5874,-4.7031,-.4347;.9999,-4.8871,.578;.9301,-5.5321,-1.0739;1.0464,-3.7744,-.8051; 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-11617.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 1.4047 1.0347 1.1071 1.101 1.5251 1.3981 1.4035 1.3981 1.0893 1.394 1.0893 1.3993 1.0889 1.4034 1.0892 1.5121 1.0966 1.0986 1.0956 1.5386 1.3853 1.5899 1.1128 1.1134 1.1143 1.0187 1.4084 1.1088 1.1015 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 30 107.4873 111.3181 108.2816 114.514 105.9761 107.8094 108.5742 121.2387 120.435 118.3078 121.0747 119.5511 119.3726 120.3919 118.6808 120.9263 120.8903 119.6423 119.4649 121.5332 119.3475 119.1193 117.801 121.3913 120.8028 111.48 111.3609 111.5706 106.896 107.9137 107.3869 109.781 96.6971 103.9199 112.7214 112.873 114.1415 105.5422 105.5119 105.2854 105.3357 112.8778 109.5958 112.2265 106.8237 106.9947 108.0639 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 178.2039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.4554 180.8464 175.9992 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 49.4411 165.55 -73.1611 -30.9113 -138.5484 -143.3626 38.2301 92.154 -86.2533 -22.2347 159.358 -178.0764 2.3841 0.3639 -179.1757 178.1716 -1.4599 -0.2817 -179.9132 -0.1368 -179.5533 179.4036 -0.0129 -0.028 179.9211 179.5952 -0.4557 -0.1741 179.0261 179.2435 -1.5563 0.2561 -178.9491 -179.6931 1.1017 136.7608 -103.9465 16.0301 -44.0629 75.2298 -164.7935 62.8613 -177.6707 -57.497 165.3836 -75.1484 45.0252 39.3496 -71.9681 86.9077 -154.1669 -34.0984 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|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. 0.00008 0.00038 0.00141 0.00238 0.00356 0.01013 0.01344 0.01614 0.01639 0.01778 0.02007 0.02081 0.02141 0.02487 0.02589 0.02637 0.02717 0.02803 0.03093 0.03490 0.04395 0.05945 0.05969 0.06126 0.06368 0.06872 0.06894 0.06976 0.08165 0.09221 0.09566 0.10903 0.11103 0.11890 0.12073 0.12408 0.12533 0.12940 0.13213 0.13553 0.13620 0.14856 0.14924 0.17552 0.18276 0.18342 0.18495 0.18962 0.19190 0.19435 0.19519 0.19703 0.20049 0.22940 0.25622 0.27789 0.28488 0.28719 0.29451 0.29573 0.30126 0.30394 0.31558 0.31920 0.32094 0.33021 0.33315 0.33712 0.33880 0.34495 0.34988 0.35181 0.35443 0.35591 0.36214 0.39175 0.41441 0.41579 0.41833 0.43696 0.46746 0.46862 0.48606 0.50875 Angle between quadratic step and forces= 83.76 degrees. 1 2 3 0.00140119 0.00000252 0.00000000 0.00000243 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 2.65449 1.95534 2.09214 2.08057 2.88196 2.64207 2.65231 2.64196 2.05848 2.63435 2.05844 2.64433 2.05764 2.65208 2.05823 2.85747 2.07231 2.07609 2.07033 2.90745 2.61781 3.00445 2.10293 2.10394 2.10576 1.92500 2.66141 2.09539 2.08149 2.07917 1.87601 1.94287 1.88987 1.99865 1.84963 1.88163 1.89498 2.11601 2.10199 2.06486 2.11315 2.08656 2.08344 2.10123 2.07137 2.11056 2.10993 2.08815 2.08506 2.12115 2.08301 2.07902 2.05601 2.11868 2.10841 1.94569 1.94361 1.94727 1.86569 1.88345 1.87425 1.91604 1.68768 1.81375 1.96736 1.97001 1.99214 1.84206 1.84153 1.83758 1.83845 1.97009 1.91281 1.95872 1.86443 1.86741 1.88607 3.11024 2.99246 3.15637 3.07177 0.86291 2.88939 -1.27690 -0.53950 -2.41813 -2.50215 0.66724 1.60839 -1.50540 -0.38807 2.78132 -3.10802 0.04161 0.00635 -3.12721 3.10968 -0.02548 -0.00492 -3.14008 -0.00239 -3.13380 3.13118 -0.00023 -0.00049 3.14022 3.13453 -0.00795 -0.00304 3.12460 3.12839 -0.02716 0.00447 -3.12325 -3.13624 0.01923 2.38693 -1.81421 0.27978 -0.76904 1.31301 -2.87619 1.09714 -3.10094 -1.00351 2.88649 -1.31159 0.78584 0.68678 -1.25608 1.51683 -2.69072 -0.59513 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 -0.00003 0.00010 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00030 0.00003 0.00027 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00007 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00009 0.00024 -0.00026 -0.00044 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00005 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00018 -0.00012 -0.00028 0.00009 0.00009 0.00007 0.00019 0.00070 -0.00027 -0.00023 -0.00031 -0.00027 -0.00027 -0.00023 0.00002 -0.00001 -0.00002 -0.00005 -0.00003 0.00004 0.00001 0.00008 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00004 -0.00005 -0.00003 0.00004 0.00023 0.00006 0.00025 -0.00005 -0.00024 -0.00007 -0.00026 -0.00435 -0.00440 -0.00428 -0.00415 -0.00420 -0.00409 0.00015 0.00015 0.00012 -0.00024 -0.00025 -0.00027 -0.00039 -0.00051 -0.00041 -0.00041 -0.00041 -0.00003 0.00010 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00030 0.00003 0.00027 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00007 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00009 0.00024 -0.00026 -0.00044 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00005 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00018 -0.00012 -0.00028 0.00009 0.00009 0.00007 0.00019 0.00070 -0.00027 -0.00023 -0.00031 -0.00027 -0.00027 -0.00023 0.00002 -0.00001 -0.00002 -0.00005 -0.00003 0.00004 0.00001 0.00008 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00004 -0.00005 -0.00003 0.00004 0.00023 0.00006 0.00025 -0.00005 -0.00024 -0.00007 -0.00026 -0.00435 -0.00440 -0.00428 -0.00415 -0.00420 -0.00409 0.00015 0.00015 0.00012 -0.00024 -0.00025 -0.00027 -0.00039 -0.00051 -0.00041 -0.00041 -0.00041 2.65446 1.95543 2.09215 2.08057 2.88196 2.64205 2.65233 2.64199 2.05848 2.63432 2.05843 2.64430 2.05764 2.65211 2.05823 2.85747 2.07234 2.07607 2.07031 2.90716 2.61784 3.00472 2.10292 2.10394 2.10575 1.92496 2.66143 2.09538 2.08148 2.07916 1.87602 1.94289 1.88987 1.99866 1.84961 1.88162 1.89495 2.11600 2.10200 2.06486 2.11315 2.08658 2.08343 2.10124 2.07136 2.11057 2.10994 2.08814 2.08506 2.12115 2.08301 2.07902 2.05601 2.11875 2.10834 1.94569 1.94361 1.94728 1.86565 1.88341 1.87434 1.91628 1.68742 1.81331 1.96736 1.96997 1.99215 1.84207 1.84155 1.83758 1.83849 1.97007 1.91276 1.95873 1.86446 1.86741 1.88610 3.11021 2.99264 3.15624 3.07149 0.86300 2.88948 -1.27683 -0.53932 -2.41743 -2.50241 0.66702 1.60808 -1.50567 -0.38834 2.78109 -3.10800 0.04160 0.00633 -3.12725 3.10965 -0.02544 -0.00491 -3.13999 -0.00239 -3.13382 3.13120 -0.00023 -0.00046 3.14026 3.13448 -0.00799 -0.00300 3.12482 3.12845 -0.02691 0.00442 -3.12349 -3.13631 0.01897 2.38258 -1.81861 0.27549 -0.77319 1.30880 -2.88028 1.09729 -3.10079 -1.00339 2.88625 -1.31184 0.78557 0.68639 -1.25659 1.51641 -2.69113 -0.59554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.008239 0.001401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.421383e-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 -0.0259188819 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion PMMA 3.900000 2.222000 0.000000 1.404695 0.000000 2.080771 1.107114 0.000000 2.038535 1.100992 1.763198 0.000000 2.465098 1.525066 2.141107 2.146555 0.000000 3.679694 2.547966 3.055552 2.640632 1.398121 0.000000 2.934979 2.542508 3.006268 3.407148 1.403544 2.405364 0.000000 4.843334 3.837584 4.293340 4.028257 2.434574 1.398066 2.785585 0.000000 3.984974 2.749850 3.194488 2.408902 2.154898 1.089303 3.395796 2.152931 0.000000 4.298150 3.825939 4.251378 4.559201 2.427551 2.771955 1.394038 2.399908 3.861164 0.000000 2.645145 2.722821 3.087238 3.738159 2.150336 3.389042 1.089279 3.874837 4.291285 2.165799 0.000000 5.117608 4.362799 4.800727 4.836205 2.838122 2.433402 2.441172 1.399321 3.413113 1.403421 3.429850 0.000000 5.779328 4.702519 5.126246 4.707610 3.415005 2.155459 3.874356 1.088857 2.470888 3.390999 4.963589 2.154682 0.000000 4.954862 4.690390 5.066709 5.511385 3.409465 3.861092 2.148934 3.388344 4.950304 1.089166 2.487718 2.154891 4.293480 0.000000 6.594834 5.874503 6.277439 6.325244 4.350082 3.826178 3.825469 2.539459 4.691357 2.535640 4.700564 1.512107 2.744201 2.730033 0.000000 6.886639 6.365995 6.861089 6.873169 4.863064 4.533329 4.121233 3.350698 5.453970 2.766905 4.849109 2.168740 3.641568 2.614009 1.096619 0.000000 7.114328 6.338707 6.570122 6.870056 4.849032 4.393347 4.249783 3.168351 5.252752 2.965284 5.045425 2.168779 3.349052 2.987360 1.098618 1.763471 0.000000 7.186262 6.370193 6.812387 6.654667 4.867656 4.057970 4.601238 2.667399 4.734772 3.434690 5.561338 2.169065 2.427600 3.771528 1.095569 1.772546 1.768210 0.000000 2.572907 3.260979 3.209151 4.280969 3.689918 5.075485 3.203769 5.876101 5.721940 4.359591 2.230414 5.602433 6.943761 4.526209 6.879792 7.032121 7.104135 7.753754 0.000000 1.034721 1.979226 2.280436 2.883182 2.760612 4.124591 2.791746 5.149312 4.606081 4.153541 2.159820 5.185504 6.164288 4.634890 6.610391 6.847554 7.017456 7.330688 1.538558 0.000000 3.301101 3.500312 3.015061 4.526298 3.897338 5.161948 3.521547 5.938515 5.763469 4.582309 2.765101 5.715815 6.959345 4.788095 6.957173 7.263966 6.994486 7.833687 1.385285 2.393486 0.000000 3.425088 3.206083 2.669011 4.243990 3.268050 4.393629 2.887370 5.057881 5.048563 3.819864 2.404636 4.838710 6.047101 4.111905 6.051285 6.457086 6.024713 6.906989 2.085248 2.692562 1.112823 0.000000 4.364848 4.600946 4.086371 5.634566 4.870112 6.096493 4.301620 6.736098 6.756803 5.167304 3.490794 6.352899 7.754656 5.170592 7.456121 7.702515 7.369481 8.399990 2.087475 3.403793 1.113359 1.772541 0.000000 3.402156 3.527008 2.810326 4.401898 4.267371 5.463289 4.230702 6.406072 5.876655 5.390155 3.607792 6.396442 7.368491 5.734350 7.708453 8.112363 7.751088 8.510481 2.103190 2.669389 1.114322 1.772951 1.770710 0.000000 3.814143 4.873177 4.738747 5.584148 5.839694 7.202738 5.662087 8.211303 7.612881 6.896980 4.733451 8.100970 9.241502 7.068416 9.428111 9.551551 9.696510 10.260410 2.600234 3.117994 3.195994 4.252105 3.477729 3.059913 0.000000 3.195222 4.191858 4.090009 5.028546 4.993811 6.378249 4.702697 7.313225 6.878957 5.906354 3.746421 7.133858 8.361804 6.059125 8.437429 8.558115 8.690791 9.289993 1.589888 2.337828 2.346577 3.366006 2.732120 2.478146 1.018665 0.000000 3.513389 4.438782 4.210772 4.941320 5.678665 6.941764 5.841966 8.107956 7.157165 7.184995 5.091439 8.237100 9.067774 7.554018 9.659484 9.912247 9.962871 10.394023 3.158551 3.113973 3.522220 4.443895 4.060639 2.990461 1.408357 1.944221 0.000000 4.044219 4.680234 4.190783 5.178838 5.932812 7.136341 6.158947 8.311539 7.303089 7.485390 5.467451 8.487253 9.241317 7.882377 9.904598 10.248937 10.109984 10.637024 3.526070 3.619438 3.445988 4.323250 3.889486 2.632962 2.104091 2.519468 1.108832 0.000000 4.237352 5.235580 5.091555 5.583520 6.547794 7.770805 6.779799 8.980697 7.906328 8.134441 6.045553 9.164476 9.915173 8.515372 10.601977 10.831016 10.958441 11.305086 4.168556 3.997896 4.619965 5.540300 5.119463 4.072316 2.058460 2.840407 1.101476 1.774752 0.000000 2.529308 3.458431 3.358714 3.882922 4.777285 5.991840 5.102169 7.207620 6.152597 6.482126 4.478434 7.441567 8.136490 6.965810 8.902142 9.191257 9.276258 9.571497 2.906182 2.356180 3.387265 4.118143 4.182467 2.914935 2.089571 2.174857 1.100250 1.775733 1.781956 0.000000 1.7486388 0.2943455 0.2659607 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= 4.16D-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 -617.061608649078 -617.061608649 1 6.113605020690e+02 -3.030025442027e+03 1.013553792387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355934648. IVT= 430483 IEndB= 430483 NGot= 5502926848 MDV= 5155717086 LenX= 5155717086 LenY= 5155664204 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 3.9000, EpsInf= 2.2220) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926315 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=359471529. 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 5.33D+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= 2.25D+01 9.37D-01. 90 vectors produced by pass 2 Test12= 9.76D-15 1.08D-09 XBig12= 1.42D-01 4.50D-02. 90 vectors produced by pass 3 Test12= 9.76D-15 1.08D-09 XBig12= 3.73D-04 1.72D-03. 90 vectors produced by pass 4 Test12= 9.76D-15 1.08D-09 XBig12= 3.81D-07 5.56D-05. 55 vectors produced by pass 5 Test12= 9.76D-15 1.08D-09 XBig12= 2.87D-10 1.35D-06. 4 vectors produced by pass 6 Test12= 9.76D-15 1.08D-09 XBig12= 1.97D-13 4.73D-08. 2 vectors produced by pass 7 Test12= 9.76D-15 1.08D-09 XBig12= 1.99D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 511 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.151 -8.899 189.940 -12.372 8.264 90.919 199.336 -3.553 213.906 -11.342 11.632 114.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1655.100S Tue Jul 9 15:37:15 2024 -10.16075 -10.15835 -10.15400 -10.15216 -10.14989 -10.14964 -10.14924 -10.13995 -0.93206 -0.92029 -0.85809 -0.81700 -0.74080 -0.70386 -0.66798 -0.60556 -0.60332 -0.57160 -0.56732 -0.53173 -0.46190 -0.43458 -0.42979 -0.42439 -0.41384 -0.39156 -0.37902 -0.37142 -0.37076 -0.36679 -0.35501 -0.34668 -0.34575 -0.34363 -0.31794 -0.30856 -0.30585 -0.29493 -0.26604 -0.25392 -0.21374 -0.19893 -0.19528 -0.18417 -0.15220 -0.15057 0.03397 0.03743 0.12991 0.13603 0.14847 0.16663 0.17265 0.17732 0.18996 0.19876 0.20638 0.21499 0.21656 0.22096 0.22928 0.23243 0.24152 0.25626 0.26184 0.26518 0.28693 0.30109 0.30829 0.35631 0.36805 0.37979 0.38118 0.39278 0.42136 0.51819 0.53972 0.54791 0.55014 0.56514 0.58300 0.59514 0.59879 0.60185 0.61299 0.62670 0.63076 0.63207 0.64028 0.65075 0.65302 0.67143 0.68854 0.72137 0.72561 0.74278 0.75520 0.75720 0.77318 0.78073 0.81617 0.82721 0.85351 0.85938 0.87784 0.88677 0.89875 0.90646 0.90896 0.92054 0.92275 0.92624 0.93696 0.94604 0.95969 0.96570 0.97364 0.99147 1.01480 1.03197 1.04222 1.04396 1.05521 1.07561 1.09297 1.10353 1.13136 1.15605 1.16460 1.17599 1.21279 1.22360 1.25403 1.27948 1.29092 1.30730 1.34998 1.39966 1.42048 1.43592 1.45011 1.46030 1.49447 1.49942 1.50624 1.52395 1.53970 1.55565 1.56601 1.57898 1.59900 1.62387 1.69622 1.73895 1.74914 1.76698 1.82052 1.83337 1.83767 1.85361 1.86853 1.88341 1.89580 1.92662 1.92932 1.94897 1.97391 2.02122 2.04134 2.06551 2.08840 2.13260 2.13735 2.15026 2.16768 2.18007 2.18823 2.19440 2.22003 2.22605 2.23263 2.25415 2.26521 2.30669 2.32576 2.35114 2.35579 2.38358 2.39633 2.43680 2.44510 2.46034 2.47765 2.52840 2.54182 2.55010 2.64222 2.65381 2.66559 2.69702 2.72539 2.80102 2.83766 2.85553 2.88688 2.91778 2.95494 2.96702 3.00418 3.13565 3.44466 3.91625 3.99373 4.12713 4.15449 4.17630 4.19219 4.25982 4.30486 4.32481 4.36413 4.38140 4.49803 4.75497 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 -0.701743 -0.099776 0.114830 0.110978 0.127506 -0.197646 -0.198075 -0.199821 0.112792 -0.205565 0.174352 0.172366 0.111901 0.116755 -0.532430 0.155967 0.158659 0.149611 -0.707508 0.449221 -0.150606 0.073153 0.067183 0.070642 -0.713947 0.421739 -0.199455 0.084777 0.100512 0.133630 -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 -0.252522 0.126032 0.127506 -0.084855 -0.023724 -0.087920 -0.088810 0.172366 -0.068193 -0.707508 0.060372 -0.292208 0.119464 -1.00000 1.20475219e+00 4.63125037e+00 1.02567920e+00 1.51151288e+02 -8.89912495e+00 1.89940227e+02 -1.23718194e+01 8.26393014e+00 9.09194442e+01 -10.6188 0.0009 0.0011 0.0014 6.4624 18.5234 24.3809 32.9526 44.4183 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 18.2907 32.8911 44.0636 58.4536 76.6798 85.5017 100.4223 119.0126 136.8056 154.7452 178.6977 192.7438 207.6644 223.5353 302.6006 323.1009 338.8007 358.2639 405.7568 426.1420 489.2505 575.9201 654.5573 712.5349 755.6370 821.4469 844.8034 883.7185 949.1723 1009.4938 1026.9308 1037.3193 1042.9841 1066.3080 1073.3594 1090.4306 1100.7883 1106.8006 1122.2090 1162.3610 1185.5005 1201.2005 1208.9010 1214.0474 1220.7692 1233.9328 1241.2019 1283.6003 1340.2381 1362.0774 1410.1372 1439.9533 1463.2723 1505.8818 1511.0698 1511.9899 1518.2098 1519.8983 1520.5933 1523.8907 1529.0979 1547.6983 1565.3990 1584.1059 1626.9081 1655.8574 1672.5025 2515.7831 2789.4893 2857.5126 2869.0471 2897.3351 2928.3003 2933.4442 3008.9318 3013.8010 3030.8665 3055.2642 3084.3154 3112.5179 3152.4955 3154.5894 3166.3537 3172.8428 4.0993 1.0620 3.6574 3.2678 3.9578 2.5573 1.9922 2.5681 2.0146 2.1977 2.2246 1.9277 2.9701 3.0152 2.8055 5.6893 5.7270 3.4890 3.9361 3.1660 3.1225 4.1343 6.8604 3.6902 3.7419 1.5935 3.1573 1.2605 1.2833 1.5793 1.4085 1.3128 2.0462 1.3735 1.5045 5.4550 2.5357 2.1821 2.6025 1.3916 1.1908 1.2642 1.3005 3.9729 1.3106 1.2280 2.2148 1.1424 3.5719 1.4148 1.4413 1.2441 2.1136 1.1321 1.0522 1.1111 1.0658 1.0966 1.0897 1.0558 1.0876 1.0687 2.2721 1.0916 4.9249 1.1441 4.6972 1.0857 1.0511 1.0998 1.0988 1.0446 1.0716 1.0740 1.0674 1.0876 1.0397 1.1016 1.0975 1.1021 1.0869 1.0895 1.0943 1.0939 0.0008 0.0007 0.0042 0.0066 0.0137 0.0110 0.0118 0.0214 0.0222 0.0310 0.0419 0.0422 0.0755 0.0888 0.1514 0.3499 0.3873 0.2639 0.3818 0.3387 0.4404 0.8079 1.7318 1.1038 1.2588 0.6335 1.3276 0.5800 0.6812 0.9483 0.8751 0.8323 1.3115 0.9201 1.0213 3.8215 1.8103 1.5749 1.9310 1.1078 0.9861 1.0747 1.1198 3.4501 1.1508 1.1016 2.0104 1.1090 3.7802 1.5465 1.6886 1.5198 2.6664 1.5125 1.4156 1.4966 1.4474 1.4925 1.4845 1.4445 1.4983 1.5082 3.2804 1.6139 7.6803 1.8482 7.7415 4.0488 4.8190 5.2909 5.3292 5.1663 5.4137 5.4450 5.6940 5.8204 5.6270 6.0586 6.1514 6.2906 6.3640 6.3880 6.4638 6.4880 0.6671 0.3424 2.1224 4.4394 2.6597 3.4395 2.6953 1.6310 1.9531 1.1934 4.9871 2.3567 7.6484 23.2267 4.0714 70.1194 123.2531 9.7358 1.6180 0.4814 6.6337 6.9740 2.4992 0.6945 2.6534 26.4585 9.1830 3.9082 0.3423 2.2263 3.4222 82.5501 18.7234 13.1536 11.3049 118.2149 2.5133 253.4848 234.5752 10.0121 22.7093 3.2680 9.7162 9.6671 3.3954 0.0351 1.4077 28.7335 10.6607 12.4437 72.8737 1.4956 16.7245 50.9516 6.1818 6.4517 4.3828 14.9190 22.1698 11.0184 16.0392 18.8152 40.0897 97.6427 3.1662 40.3378 2.3499 2383.0573 1567.8776 321.8193 328.7630 434.9246 120.1249 321.2448 20.5438 73.3157 57.1007 44.1520 34.3837 30.1498 28.0406 60.6053 40.8914 50.5208 -0.10 0.00 -0.12 -0.06 -0.03 -0.12 -0.03 -0.06 -0.13 -0.07 -0.04 -0.14 -0.03 -0.02 -0.06 0.01 -0.05 0.05 -0.03 0.01 -0.10 0.04 -0.04 0.10 0.01 -0.07 0.08 0.00 0.02 -0.05 -0.05 0.03 -0.18 0.04 -0.01 0.06 0.07 -0.06 0.18 0.00 0.04 -0.08 0.07 0.00 0.13 0.04 0.03 0.17 0.12 -0.02 0.14 0.07 0.00 0.12 -0.07 -0.01 -0.10 -0.08 -0.01 -0.10 -0.15 0.08 -0.08 -0.06 0.09 -0.16 -0.23 0.22 -0.09 -0.23 0.01 0.03 0.13 -0.06 0.19 0.05 -0.05 0.05 0.14 0.09 0.10 0.23 0.34 0.11 0.17 -0.01 0.25 0.02 0.05 -0.13 0.02 0.00 0.01 0.02 0.01 0.00 0.02 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.01 0.03 -0.30 -0.23 0.47 0.51 0.23 0.15 -0.20 -0.02 -0.49 0.01 0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.02 0.03 -0.12 0.00 0.05 -0.10 -0.05 0.10 -0.17 -0.08 0.10 -0.07 -0.09 0.15 -0.04 -0.02 0.07 -0.01 -0.04 -0.02 -0.04 0.04 0.11 0.04 0.00 -0.08 -0.01 -0.08 -0.05 0.00 0.07 0.05 -0.07 0.05 0.16 0.04 0.05 -0.05 0.07 -0.02 -0.16 0.01 0.11 0.07 0.10 0.09 -0.12 -0.01 0.01 0.03 0.28 0.25 -0.08 0.06 0.05 -0.35 -0.08 -0.07 0.05 -0.11 -0.02 0.05 -0.07 -0.11 0.05 0.01 -0.13 0.06 -0.09 -0.06 0.05 -0.11 -0.18 0.04 0.13 -0.03 -0.05 0.05 -0.06 -0.01 0.14 0.09 -0.15 0.23 0.14 -0.18 0.16 0.11 -0.16 0.03 0.13 -0.20 0.00 0.05 -0.01 -0.03 0.02 0.04 -0.08 -0.01 0.04 -0.01 0.02 0.10 -0.02 0.02 0.04 0.00 0.01 0.12 -0.03 0.05 -0.05 0.01 0.02 0.09 0.01 -0.01 0.19 -0.02 0.06 -0.08 -0.04 0.06 -0.09 0.00 0.04 -0.02 0.02 0.01 0.14 -0.03 0.07 -0.16 0.01 0.06 -0.06 -0.01 0.03 -0.03 0.04 0.11 -0.05 0.00 0.04 -0.11 0.04 -0.05 -0.04 -0.01 0.01 -0.04 0.14 -0.02 -0.07 -0.01 0.01 -0.07 0.25 -0.16 -0.01 0.26 0.13 -0.15 -0.05 -0.12 0.22 -0.02 -0.08 0.11 -0.05 -0.08 -0.15 0.21 -0.28 -0.29 -0.16 0.07 -0.41 -0.17 0.01 -0.06 0.04 0.06 -0.02 -0.01 0.06 0.03 -0.06 0.06 0.04 0.02 0.06 0.08 0.00 0.06 0.00 -0.01 0.07 -0.12 0.01 0.07 0.11 0.00 0.08 -0.11 -0.02 0.07 -0.21 0.02 0.07 0.13 0.00 0.07 0.14 0.02 0.07 0.02 0.00 0.08 -0.20 0.03 0.07 0.22 0.03 0.08 0.05 0.04 0.11 0.05 0.02 0.05 0.05 0.04 0.08 0.08 0.01 -0.09 -0.15 0.03 0.01 -0.06 -0.07 -0.16 -0.13 -0.28 -0.16 -0.01 -0.03 -0.38 -0.21 0.03 -0.02 -0.14 -0.01 -0.14 0.04 -0.02 -0.11 -0.08 -0.01 -0.13 0.17 -0.11 -0.09 0.21 0.06 -0.15 0.23 0.01 -0.13 0.18 -0.08 0.00 -0.04 -0.09 -0.03 -0.01 -0.11 -0.05 -0.01 -0.07 -0.04 0.02 -0.06 -0.02 0.01 -0.02 -0.04 0.07 -0.06 0.03 -0.04 0.02 -0.02 0.07 -0.01 -0.08 0.12 -0.03 0.05 -0.05 -0.09 0.05 -0.06 0.01 0.02 0.00 0.05 -0.05 0.11 -0.03 0.09 -0.10 0.06 0.05 -0.02 0.05 0.07 -0.01 0.07 0.08 -0.02 0.08 0.03 -0.04 0.01 -0.02 0.03 -0.08 -0.02 -0.03 0.17 0.00 -0.01 -0.09 0.05 0.02 0.38 -0.29 0.07 0.39 0.26 -0.17 0.03 0.02 -0.14 0.01 0.00 -0.06 0.02 -0.02 0.15 -0.19 0.05 0.25 0.12 -0.08 0.29 0.12 -0.06 0.16 -0.03 0.02 0.01 -0.01 0.04 -0.05 0.06 0.07 -0.06 -0.03 0.05 -0.11 -0.01 0.04 -0.03 0.00 0.03 0.03 -0.01 0.05 -0.07 0.01 0.03 0.04 0.01 0.03 0.06 -0.01 0.05 -0.06 -0.02 0.05 -0.09 0.00 0.04 0.00 0.02 0.03 0.09 -0.01 0.06 -0.09 0.01 0.05 0.02 0.01 0.06 0.01 0.01 0.03 0.02 0.02 0.04 0.03 0.07 -0.09 0.06 0.02 -0.03 0.06 -0.02 -0.04 0.08 0.40 -0.08 -0.06 -0.25 0.43 0.08 -0.31 -0.40 0.25 0.00 -0.07 -0.07 0.02 -0.08 0.01 0.00 -0.11 0.02 -0.08 -0.23 0.03 0.02 -0.05 -0.05 0.05 -0.08 0.15 0.03 -0.09 0.14 -0.01 0.01 0.04 -0.01 0.13 0.10 0.00 -0.02 0.04 -0.02 0.02 -0.09 -0.01 0.01 -0.09 -0.03 0.03 -0.12 0.00 0.01 -0.05 -0.01 0.00 -0.08 -0.01 0.04 -0.09 -0.03 0.04 -0.12 0.01 0.02 -0.01 0.02 0.00 -0.01 -0.01 0.04 -0.08 0.04 0.01 0.16 0.04 0.12 0.17 0.04 -0.13 0.18 0.07 0.03 0.28 -0.04 -0.02 0.04 -0.01 -0.04 0.13 -0.07 0.06 0.05 -0.45 0.13 0.09 0.06 -0.26 0.02 0.15 0.38 0.03 0.05 -0.02 -0.03 0.06 -0.03 0.03 0.04 -0.06 -0.07 0.06 -0.25 -0.11 0.01 0.04 -0.22 0.06 -0.01 0.08 0.06 -0.04 0.03 -0.05 -0.04 0.13 -0.22 -0.04 0.16 0.03 -0.05 0.28 -0.06 -0.03 0.01 -0.04 -0.04 -0.05 -0.06 0.00 0.01 -0.02 -0.02 -0.07 -0.04 -0.06 -0.07 -0.03 0.02 0.01 -0.07 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.03 -0.10 -0.03 0.04 0.03 0.04 0.01 0.07 0.04 0.09 0.08 0.04 -0.05 0.08 0.07 0.01 0.13 -0.02 0.04 -0.06 0.00 -0.03 -0.06 0.11 0.08 -0.09 0.54 0.04 -0.25 0.02 0.49 0.02 -0.10 -0.23 -0.09 0.01 0.01 0.01 0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 -0.05 0.01 0.00 0.00 -0.01 0.02 -0.01 0.04 -0.03 0.02 -0.07 -0.02 -0.02 -0.03 -0.01 -0.07 -0.05 -0.02 0.00 -0.03 -0.01 -0.02 0.04 -0.01 -0.03 0.02 -0.01 -0.02 0.09 0.00 -0.02 0.00 -0.01 -0.03 -0.02 0.00 -0.01 0.10 -0.02 -0.01 0.08 0.00 -0.01 0.03 0.00 -0.02 -0.04 0.01 -0.01 0.13 0.00 0.01 -0.07 0.01 -0.04 -0.08 0.00 0.10 -0.08 0.01 -0.01 -0.14 0.01 0.03 -0.02 -0.02 0.01 -0.06 -0.06 0.19 0.00 -0.19 0.24 -0.08 -0.06 0.16 -0.01 -0.01 0.30 0.10 0.06 0.00 -0.03 0.11 0.01 0.02 0.05 -0.15 0.00 -0.01 -0.57 -0.05 0.00 0.06 -0.30 0.14 -0.06 0.35 0.07 0.04 -0.11 -0.04 -0.02 0.06 -0.23 -0.10 0.07 0.05 -0.01 0.25 -0.04 -0.02 0.02 -0.03 -0.03 -0.01 -0.05 0.00 0.01 -0.01 -0.02 -0.02 -0.03 -0.05 -0.01 -0.03 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.04 -0.03 0.03 -0.01 0.03 0.02 0.02 0.03 0.07 0.02 0.04 0.00 0.02 0.06 0.01 0.04 0.18 -0.02 0.03 0.12 -0.05 -0.11 -0.06 0.06 0.09 -0.26 0.10 0.10 -0.13 -0.02 -0.05 -0.03 0.17 0.27 -0.03 -0.01 -0.01 0.03 0.00 0.05 -0.03 -0.03 -0.06 0.03 0.37 -0.01 -0.09 -0.29 0.26 -0.01 -0.18 -0.43 -0.01 -0.05 0.10 0.03 0.02 -0.03 0.18 0.09 -0.03 -0.03 0.04 -0.16 0.02 0.02 0.00 0.01 0.03 0.01 0.02 0.01 0.03 0.00 0.02 0.02 0.01 0.04 0.00 0.01 0.00 0.05 0.02 0.01 0.01 0.00 0.01 0.03 -0.01 0.03 0.01 0.02 -0.01 0.06 -0.03 0.01 -0.05 -0.02 -0.04 -0.07 -0.05 0.07 -0.06 -0.04 0.01 -0.08 -0.07 -0.05 -0.01 -0.03 -0.02 0.09 0.03 0.13 -0.04 0.05 0.18 -0.18 0.10 0.21 0.08 0.07 0.19 -0.04 -0.01 -0.11 -0.04 -0.02 -0.12 0.00 0.00 -0.06 -0.05 0.03 0.41 0.02 -0.02 -0.34 0.31 -0.03 -0.20 -0.46 -0.08 0.11 -0.03 -0.01 -0.03 0.08 -0.17 -0.11 0.08 0.06 -0.12 0.19 0.08 0.02 0.04 0.05 0.03 -0.02 0.07 -0.01 0.00 0.01 0.02 -0.07 0.05 0.05 -0.01 0.04 -0.03 -0.04 0.09 -0.02 -0.02 0.01 -0.02 -0.04 -0.02 0.04 -0.10 0.04 -0.06 -0.04 -0.05 -0.08 0.05 -0.07 -0.09 0.08 -0.04 -0.18 0.07 -0.11 -0.02 0.11 0.02 -0.14 0.01 -0.04 0.02 -0.03 0.01 0.12 0.01 -0.08 0.20 -0.17 0.05 0.16 0.07 0.07 0.24 0.11 -0.05 -0.14 -0.06 -0.15 -0.18 0.04 -0.04 0.15 0.03 -0.08 0.03 0.03 0.19 0.35 -0.11 -0.21 0.32 0.25 0.12 -0.12 0.05 0.03 0.03 -0.08 0.22 0.13 -0.08 -0.05 0.15 -0.20 -0.09 -0.03 -0.05 -0.06 -0.05 -0.01 -0.08 -0.01 0.02 -0.02 -0.04 0.05 -0.07 -0.07 -0.03 -0.04 0.02 0.08 -0.10 0.01 0.00 -0.01 0.00 0.06 0.01 -0.06 0.05 -0.04 0.04 0.11 0.07 0.08 -0.06 0.10 0.09 -0.09 0.06 0.21 -0.08 0.15 0.00 -0.13 0.11 -0.07 -0.04 0.09 -0.08 0.06 -0.01 0.03 -0.01 -0.08 0.07 -0.06 -0.05 0.04 -0.06 0.00 0.09 0.11 -0.05 -0.06 -0.02 -0.13 -0.09 0.01 -0.03 0.19 0.02 -0.05 0.03 0.00 0.16 0.41 -0.16 -0.20 0.36 0.25 -0.03 0.06 0.04 0.09 0.05 -0.07 0.48 -0.02 -0.17 -0.09 0.22 -0.37 -0.01 -0.04 0.18 -0.03 -0.03 0.09 -0.03 -0.05 0.10 -0.05 -0.03 -0.12 -0.03 -0.04 0.11 -0.06 -0.02 -0.10 -0.02 -0.05 0.11 -0.05 -0.02 -0.16 -0.06 -0.02 -0.17 -0.06 -0.02 -0.15 0.11 0.02 0.08 0.07 0.28 0.15 0.20 -0.16 0.12 0.22 -0.01 0.23 0.02 0.03 -0.02 -0.01 0.06 0.09 0.00 0.02 -0.02 -0.01 0.01 0.00 -0.01 0.01 -0.04 0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 -0.02 0.02 -0.01 -0.01 -0.02 0.27 0.07 -0.23 0.09 0.07 0.00 -0.08 -0.05 -0.02 0.14 0.13 0.16 -0.01 0.01 -0.01 -0.03 0.02 0.00 -0.01 -0.03 0.01 -0.05 -0.01 0.03 -0.03 0.04 0.01 -0.04 -0.03 -0.02 0.02 -0.06 0.07 -0.05 -0.02 0.00 -0.06 0.00 0.07 -0.04 -0.05 -0.03 0.09 0.06 0.00 0.10 0.20 0.00 0.12 0.11 0.00 0.21 -0.03 -0.01 -0.33 -0.04 0.17 0.27 0.08 -0.40 -0.01 -0.01 0.08 0.07 0.00 0.03 0.18 -0.01 0.34 0.07 0.02 -0.10 0.01 -0.10 -0.03 -0.08 -0.13 0.08 0.01 -0.01 0.00 0.00 -0.04 0.00 0.08 0.06 -0.04 -0.03 0.04 0.06 -0.02 -0.01 -0.01 -0.03 -0.02 0.00 -0.10 -0.01 0.02 0.01 -0.04 0.07 -0.01 0.00 -0.03 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.02 0.00 0.03 0.00 -0.02 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.07 0.01 0.01 0.00 0.03 -0.01 0.07 0.00 0.02 -0.02 -0.02 -0.01 0.00 -0.02 -0.05 0.00 -0.03 -0.02 0.00 -0.05 0.01 -0.01 0.05 0.42 0.03 -0.06 0.06 0.06 0.00 0.00 0.06 0.07 -0.13 0.41 -0.07 -0.15 -0.10 -0.07 -0.15 -0.08 -0.01 -0.35 -0.07 -0.13 -0.42 -0.18 0.04 -0.01 0.00 0.00 0.07 0.02 0.25 0.10 -0.01 -0.21 0.13 0.06 0.09 -0.15 -0.09 -0.01 -0.07 -0.07 0.10 -0.11 -0.11 -0.06 0.04 -0.13 -0.04 -0.05 0.08 0.00 -0.05 0.07 -0.03 0.07 0.12 0.10 0.05 -0.04 0.00 -0.11 0.08 0.07 0.15 -0.04 -0.12 0.12 0.18 0.08 0.14 -0.10 0.19 -0.01 -0.04 0.07 0.23 -0.06 -0.20 -0.03 0.05 -0.24 -0.22 0.11 -0.19 -0.29 0.08 -0.46 0.20 0.16 -0.03 -0.02 0.02 0.06 -0.09 -0.11 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.04 0.01 0.02 0.01 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 -0.02 -0.01 0.01 0.04 -0.03 -0.01 0.03 0.03 0.03 0.18 0.06 -0.01 0.20 0.02 0.15 0.23 0.01 -0.08 0.33 -0.06 -0.16 0.02 0.01 -0.02 -0.09 -0.10 -0.15 -0.03 0.01 0.16 -0.05 0.04 -0.03 -0.27 -0.21 0.00 0.03 -0.03 -0.17 -0.02 0.02 0.16 -0.07 0.03 0.19 -0.08 0.05 0.00 0.23 -0.09 0.00 -0.20 -0.04 0.01 -0.42 -0.07 -0.07 -0.21 -0.05 -0.17 -0.08 -0.06 -0.02 -0.01 0.01 0.06 0.13 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 0.02 0.01 -0.02 -0.02 0.02 0.02 0.00 -0.01 0.04 0.00 0.00 0.06 0.00 -0.01 0.05 0.00 -0.04 0.01 -0.03 0.02 -0.04 0.22 -0.06 0.02 -0.22 0.01 0.02 -0.20 0.06 -0.10 0.50 0.03 -0.01 0.21 -0.07 0.03 -0.33 0.03 0.00 -0.03 0.00 0.03 -0.39 0.06 0.00 0.50 0.00 -0.04 0.00 -0.02 -0.05 0.02 0.01 -0.09 0.01 -0.04 0.00 0.02 -0.01 0.02 0.02 0.03 0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.03 0.01 -0.03 0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.01 0.11 -0.08 0.03 0.31 -0.21 -0.06 0.02 0.03 -0.12 0.03 -0.11 0.18 -0.05 -0.06 -0.07 -0.01 0.01 -0.15 -0.02 -0.02 -0.08 -0.08 -0.01 -0.30 0.03 0.04 -0.04 -0.10 0.07 -0.36 0.01 0.05 0.25 0.03 -0.04 -0.38 0.01 0.04 -0.27 -0.07 0.09 0.02 0.00 -0.08 -0.12 -0.21 0.32 -0.05 -0.09 0.07 -0.11 -0.01 0.01 0.01 0.01 0.04 0.01 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.17 0.06 0.16 -0.03 0.04 0.11 0.01 0.08 0.18 -0.09 0.06 0.01 -0.15 -0.19 -0.08 -0.16 -0.05 0.02 -0.06 -0.01 -0.01 -0.12 0.08 -0.05 -0.16 0.19 0.09 0.01 0.06 -0.08 -0.01 0.19 -0.04 0.12 -0.14 0.19 -0.24 0.36 0.12 -0.08 0.34 -0.11 0.17 0.02 -0.16 0.21 0.10 -0.03 0.01 0.06 -0.16 0.23 0.09 -0.01 -0.01 0.00 -0.01 0.15 0.08 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.03 -0.01 -0.01 -0.01 0.01 -0.07 -0.03 0.01 0.00 -0.03 0.04 -0.11 -0.05 0.02 -0.32 0.16 0.04 -0.06 -0.35 -0.03 0.05 0.36 0.04 -0.32 0.03 0.02 0.31 -0.14 -0.04 -0.13 -0.31 0.00 0.10 0.05 -0.01 0.14 0.30 0.03 0.31 -0.01 -0.02 0.06 0.02 -0.01 0.06 0.08 -0.01 0.07 0.04 0.00 0.11 -0.02 0.00 0.01 0.00 -0.01 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.09 -0.12 0.05 0.27 -0.27 -0.05 0.01 -0.02 -0.09 0.02 -0.01 0.17 -0.06 0.08 -0.15 -0.06 0.10 -0.16 -0.01 0.06 0.16 -0.07 0.13 -0.25 -0.05 0.05 0.16 -0.09 0.12 -0.22 -0.01 0.00 -0.18 -0.04 0.07 0.36 -0.03 0.09 0.38 0.07 -0.11 -0.05 0.00 -0.01 0.07 0.18 -0.33 0.00 0.04 -0.07 0.05 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 0.20 -0.15 0.01 0.09 -0.14 0.04 0.23 -0.25 0.04 0.01 -0.04 -0.18 -0.13 0.04 0.07 -0.04 0.11 0.10 -0.07 0.08 -0.09 -0.08 0.09 0.45 -0.07 0.12 -0.07 -0.13 0.16 0.28 0.03 -0.01 0.12 -0.07 0.07 0.06 -0.06 0.20 -0.04 0.11 -0.17 -0.01 0.15 -0.31 -0.10 0.01 -0.05 -0.05 0.08 -0.18 -0.10 0.00 0.00 0.00 -0.05 0.11 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.03 0.14 -0.10 -0.03 -0.06 0.04 -0.09 -0.01 0.03 0.05 0.08 0.03 -0.09 -0.06 -0.05 -0.02 0.05 0.04 -0.09 0.16 -0.10 0.56 -0.07 -0.03 -0.04 0.03 -0.11 0.15 0.01 -0.03 0.04 0.08 0.02 0.60 -0.03 -0.01 0.28 -0.03 0.05 0.03 0.02 -0.02 -0.06 -0.12 0.21 -0.01 -0.03 0.02 -0.07 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.14 -0.10 -0.01 0.00 -0.09 0.03 0.20 -0.24 0.06 -0.02 0.04 -0.08 0.15 0.04 0.06 -0.16 -0.11 0.02 0.14 0.10 0.06 0.10 -0.06 -0.43 -0.19 -0.05 0.03 -0.07 -0.18 -0.03 0.03 -0.03 -0.03 -0.02 0.22 -0.51 -0.21 0.15 -0.12 -0.05 0.09 0.00 -0.09 0.14 0.06 0.00 0.00 0.03 -0.08 0.14 0.07 0.00 0.00 0.00 0.00 0.03 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.05 -0.02 -0.01 -0.04 0.04 -0.03 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.01 -0.03 0.00 -0.01 0.05 -0.03 0.03 -0.23 0.00 0.02 -0.13 0.04 -0.02 0.36 0.00 0.00 0.02 -0.04 0.02 -0.29 0.10 -0.09 0.82 0.00 -0.01 0.01 0.03 -0.04 -0.04 -0.04 0.08 -0.01 0.02 -0.03 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.09 -0.03 -0.01 -0.07 0.06 -0.06 -0.01 0.00 0.00 -0.01 0.01 -0.11 0.01 0.00 0.01 0.01 -0.01 0.10 0.09 -0.07 0.69 0.01 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 -0.08 0.06 -0.66 0.00 -0.01 -0.07 0.00 0.00 -0.01 -0.04 0.06 0.04 0.05 -0.07 0.01 0.01 0.01 0.05 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 -0.06 -0.06 0.11 0.44 -0.10 -0.01 -0.29 0.20 -0.27 -0.04 -0.02 -0.08 0.04 0.00 0.04 0.02 0.04 -0.03 0.04 0.04 -0.01 0.02 -0.05 -0.18 0.04 0.01 0.03 0.00 0.05 0.29 -0.04 -0.03 0.01 0.02 0.06 0.04 0.02 -0.01 -0.23 -0.08 -0.04 0.00 -0.06 0.36 0.02 0.11 0.15 0.03 0.28 -0.31 -0.03 0.00 0.00 0.00 -0.05 0.01 -0.15 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.09 0.30 -0.06 0.00 -0.20 0.14 -0.18 0.00 0.01 -0.05 -0.01 0.02 0.03 0.01 -0.02 -0.03 -0.05 -0.02 0.00 -0.02 0.14 -0.08 -0.03 -0.03 0.02 0.12 -0.10 0.24 0.03 0.02 0.01 -0.09 0.00 0.01 -0.05 -0.06 -0.14 0.10 0.06 -0.01 0.04 -0.42 0.02 -0.10 -0.27 -0.03 -0.37 0.42 0.08 0.00 0.00 0.00 0.03 -0.10 -0.08 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.05 0.18 0.00 0.01 0.00 0.01 -0.02 0.00 -0.05 -0.01 0.00 0.02 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.01 0.01 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.06 0.03 0.00 -0.06 -0.04 -0.04 -0.06 -0.05 0.00 0.06 0.14 0.00 0.06 0.02 0.02 -0.12 -0.02 0.28 0.00 0.01 0.00 -0.14 0.00 0.00 0.05 0.13 -0.12 0.01 0.00 0.00 0.01 -0.05 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 0.00 -0.01 -0.01 -0.19 0.26 -0.09 0.01 0.00 0.04 -0.03 0.04 -0.06 0.00 0.05 0.06 0.02 0.05 0.09 -0.03 0.00 0.03 0.11 0.21 -0.74 0.02 -0.03 -0.01 -0.03 0.07 0.02 0.21 0.03 0.01 -0.10 0.04 0.03 0.02 0.01 0.00 -0.04 -0.01 0.01 0.04 0.00 -0.01 -0.08 0.06 -0.05 0.01 -0.03 -0.01 -0.12 -0.05 0.01 0.12 0.08 0.01 0.11 0.09 -0.01 -0.13 -0.26 -0.03 -0.14 -0.07 0.00 0.25 0.02 -0.13 0.02 -0.03 0.00 0.27 0.00 -0.01 -0.14 -0.34 0.03 0.01 0.03 -0.01 -0.02 -0.04 0.03 -0.02 -0.05 0.00 -0.09 0.11 0.03 -0.01 -0.01 -0.01 -0.09 0.13 -0.06 0.01 -0.01 0.04 -0.02 0.03 -0.06 0.01 0.04 0.06 0.02 0.04 0.07 -0.02 0.00 0.02 0.08 0.18 -0.60 0.02 -0.02 -0.01 -0.02 0.06 0.01 0.18 0.02 0.00 -0.07 0.03 0.03 -0.01 -0.01 0.01 0.03 0.04 -0.06 -0.21 0.04 -0.01 0.14 -0.08 0.14 0.02 0.00 0.06 -0.04 -0.02 0.00 0.01 0.03 -0.11 0.03 0.01 0.00 -0.04 -0.10 0.03 -0.03 -0.02 0.05 0.11 -0.06 0.83 0.00 -0.01 0.00 0.11 -0.03 -0.05 -0.07 -0.03 -0.30 -0.01 0.00 0.01 0.01 0.02 -0.01 -0.02 0.06 0.00 0.02 -0.03 -0.02 0.00 -0.01 -0.01 -0.03 0.06 0.04 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.05 0.17 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.06 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.05 0.00 0.00 -0.04 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.01 0.01 -0.09 -0.01 0.01 -0.14 -0.02 0.02 -0.15 -0.02 0.00 -0.11 0.02 -0.02 0.15 0.29 -0.36 -0.30 -0.39 0.57 -0.04 -0.01 -0.13 -0.32 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.09 0.07 0.08 -0.10 -0.10 -0.10 -0.07 -0.03 -0.05 -0.08 -0.10 -0.07 0.01 -0.04 0.01 0.03 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.03 0.00 0.04 0.02 0.03 0.00 -0.01 -0.01 -0.12 0.06 -0.05 0.00 0.00 0.00 -0.11 0.09 0.03 0.01 -0.04 0.03 0.02 0.01 -0.01 0.00 -0.05 0.01 -0.01 -0.05 -0.01 -0.05 0.06 0.02 -0.04 0.00 -0.16 -0.30 0.38 -0.21 0.06 0.01 0.20 0.01 0.00 0.16 -0.01 0.00 0.04 0.01 -0.01 0.17 0.31 -0.03 0.00 0.08 -0.07 0.04 -0.36 0.02 0.00 -0.22 0.02 -0.01 -0.26 0.01 0.02 -0.30 0.02 0.01 -0.11 -0.09 -0.09 0.11 0.11 0.12 0.12 0.03 0.06 0.08 0.16 0.09 -0.01 0.05 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 0.01 -0.04 0.00 -0.04 0.01 -0.03 0.00 0.02 0.01 0.18 -0.10 0.00 0.01 0.00 0.00 0.14 -0.12 -0.03 0.00 0.09 -0.01 -0.02 -0.01 0.00 -0.01 0.07 -0.01 0.02 0.05 0.01 0.06 -0.07 -0.01 0.01 0.01 0.02 0.37 -0.50 0.29 -0.02 -0.01 -0.02 0.01 0.02 -0.10 0.05 0.03 0.10 0.02 0.04 -0.07 0.14 -0.01 0.02 -0.01 0.04 -0.42 -0.16 0.01 -0.01 -0.13 0.01 0.00 -0.08 0.03 -0.01 -0.11 0.00 0.00 -0.01 -0.05 -0.02 0.04 0.05 0.03 0.01 0.08 0.05 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 -0.06 -0.01 0.00 -0.03 -0.01 -0.16 0.12 -0.10 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.13 0.02 0.00 0.01 0.00 0.01 -0.03 0.00 -0.02 0.00 0.00 -0.03 0.04 0.00 0.05 0.00 0.17 -0.47 0.64 -0.30 -0.04 0.00 -0.20 -0.05 -0.01 -0.07 -0.09 -0.01 -0.20 -0.05 -0.03 -0.06 0.07 0.00 0.00 0.09 -0.03 0.09 -0.07 -0.01 0.00 -0.06 0.04 0.01 -0.02 0.00 0.01 -0.15 0.04 0.01 0.07 0.11 0.08 -0.12 -0.11 -0.11 -0.12 -0.17 -0.12 -0.08 -0.07 -0.05 0.01 -0.05 0.01 0.03 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 0.03 0.00 0.04 0.02 0.02 0.00 0.01 0.01 0.02 -0.03 0.14 -0.01 0.01 0.00 -0.12 0.10 0.02 0.00 0.04 -0.03 0.01 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.04 0.01 0.15 0.47 -0.42 0.22 -0.07 -0.01 -0.16 0.00 0.02 -0.23 0.06 0.03 0.08 0.01 0.04 -0.20 0.04 -0.01 0.02 -0.05 0.05 -0.44 -0.05 0.01 -0.01 -0.08 0.00 0.00 -0.02 0.02 -0.02 0.03 -0.02 0.00 0.02 0.02 0.02 -0.04 -0.03 -0.01 0.02 -0.01 -0.01 -0.07 -0.07 -0.08 0.04 0.02 0.00 -0.07 0.06 0.01 0.02 -0.07 -0.01 0.03 -0.08 -0.01 -0.06 0.50 0.06 -0.06 0.04 0.01 0.27 -0.23 -0.06 0.03 0.00 0.00 0.43 -0.33 -0.08 -0.06 0.44 0.05 -0.03 -0.01 0.00 -0.02 0.09 -0.01 0.03 0.05 0.01 0.06 -0.08 0.00 0.00 0.00 0.02 -0.09 0.10 -0.12 0.01 0.00 -0.02 -0.02 0.00 0.01 -0.03 0.00 -0.07 -0.01 -0.01 0.03 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.10 -0.10 0.05 -0.02 0.03 0.00 0.09 -0.04 0.15 0.04 -0.08 0.01 -0.03 -0.07 -0.21 0.00 0.04 0.01 0.26 0.06 0.28 -0.02 -0.10 -0.04 -0.14 0.28 0.07 0.64 0.12 0.01 -0.40 0.15 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 -0.03 -0.01 0.04 0.01 -0.01 -0.07 0.00 0.09 -0.11 -0.01 -0.21 -0.03 -0.03 0.16 0.00 -0.02 0.05 -0.03 -0.03 0.03 0.01 0.05 -0.12 -0.71 -0.07 0.14 0.19 -0.14 0.22 0.45 -0.04 0.21 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.10 0.01 0.00 -0.01 0.00 -0.07 0.04 0.00 0.00 -0.01 0.00 0.07 -0.04 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 -0.03 -0.11 0.18 -0.04 -0.12 0.01 0.04 0.25 -0.04 -0.06 0.31 -0.04 0.55 0.04 0.02 -0.56 0.00 -0.01 0.01 -0.03 -0.02 0.03 0.01 0.03 -0.03 -0.21 -0.08 0.03 -0.05 -0.07 0.08 0.22 -0.03 0.05 0.03 0.03 0.02 0.06 -0.16 -0.03 0.03 -0.24 -0.06 0.06 -0.35 -0.14 -0.17 0.33 0.03 -0.10 0.04 0.02 0.02 0.09 0.01 -0.03 -0.14 -0.01 -0.13 -0.53 -0.06 0.13 -0.05 -0.02 0.32 -0.07 -0.05 0.07 -0.15 -0.02 -0.12 -0.11 0.00 0.14 0.04 -0.02 -0.04 0.07 0.01 -0.05 0.09 0.03 -0.05 0.07 0.01 -0.08 0.12 0.03 0.00 -0.01 0.01 -0.01 0.05 -0.04 -0.01 0.02 0.00 0.04 -0.02 0.08 0.02 -0.04 0.00 -0.02 -0.03 -0.09 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.07 0.01 0.00 -0.03 0.00 0.01 0.14 0.00 0.17 -0.11 0.66 -0.04 -0.27 -0.30 -0.16 -0.25 -0.34 0.00 -0.01 0.00 -0.04 0.03 -0.27 0.00 0.02 0.02 0.09 -0.06 -0.03 -0.16 -0.01 -0.03 0.06 -0.03 -0.05 0.00 -0.01 -0.01 -0.01 0.03 0.01 0.01 0.12 0.04 -0.03 -0.03 -0.04 0.04 -0.04 0.00 -0.02 -0.05 0.00 0.06 -0.03 -0.01 -0.03 0.03 0.01 -0.02 -0.37 -0.03 -0.02 0.05 0.01 0.31 -0.19 -0.04 0.02 -0.04 -0.01 -0.42 0.26 0.07 -0.01 0.64 0.07 -0.01 0.01 0.00 0.00 0.04 0.00 -0.01 0.02 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 -0.08 0.07 -0.07 -0.01 0.00 0.00 0.02 0.00 -0.03 0.03 0.01 0.06 0.01 0.01 -0.05 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 0.05 0.10 0.05 -0.03 -0.30 -0.16 -0.01 0.10 0.02 0.05 -0.05 -0.01 -0.01 -0.08 -0.01 -0.04 0.02 0.01 0.05 -0.53 -0.06 -0.02 0.03 0.00 0.32 -0.30 -0.06 -0.11 0.24 0.04 0.28 -0.16 -0.04 -0.03 -0.18 -0.01 0.04 -0.09 -0.02 0.06 -0.16 -0.03 0.08 -0.14 0.00 0.14 -0.17 -0.03 0.01 0.00 0.00 -0.06 0.03 -0.12 -0.01 0.00 0.00 0.01 0.00 -0.03 0.02 0.01 0.05 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 0.00 0.02 0.09 0.62 0.26 -0.08 -0.54 -0.30 0.06 0.00 0.03 -0.02 -0.01 0.00 -0.04 0.02 0.00 -0.01 0.01 0.00 -0.02 0.04 0.02 0.00 -0.03 0.00 -0.20 0.12 0.05 0.04 -0.03 -0.01 0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.05 0.01 0.00 0.04 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.07 -0.21 -0.12 0.00 0.00 0.00 0.01 0.00 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.02 -0.05 0.08 0.03 0.04 -0.66 -0.30 -0.07 0.01 -0.05 0.25 0.12 -0.04 -0.04 -0.15 0.00 -0.14 0.06 0.02 -0.15 0.07 0.03 -0.05 -0.14 -0.02 -0.02 -0.17 -0.02 -0.21 0.11 0.00 0.18 0.07 -0.01 0.13 -0.11 -0.04 -0.02 0.24 0.02 -0.04 -0.01 0.01 0.00 0.13 -0.04 0.10 0.09 0.03 0.09 -0.10 -0.01 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.03 0.12 0.06 0.01 0.05 0.01 -0.04 0.00 0.01 -0.01 -0.07 -0.01 -0.04 0.03 0.00 -0.01 -0.01 0.00 -0.01 0.44 0.05 -0.02 0.00 0.00 0.46 -0.28 -0.06 0.13 0.08 -0.01 -0.41 0.23 0.07 -0.02 -0.41 -0.04 -0.04 -0.03 0.00 0.01 0.12 -0.05 0.11 0.10 0.03 0.06 -0.08 0.02 0.00 0.00 0.00 -0.05 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.02 -0.13 -0.04 0.00 0.54 0.24 0.00 0.65 0.23 0.01 0.03 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.06 0.05 0.01 0.04 -0.01 0.00 0.02 -0.08 -0.01 0.06 0.00 0.01 0.00 0.01 0.00 0.22 -0.12 -0.04 0.03 0.24 0.02 0.01 0.00 0.00 -0.01 -0.02 0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.05 0.04 0.07 0.00 0.00 0.00 0.00 0.01 -0.05 -0.03 0.00 -0.04 0.01 0.00 -0.06 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.02 -0.02 0.00 0.00 -0.02 0.00 0.07 -0.12 -0.03 -0.13 0.45 0.31 -0.27 0.51 -0.17 -0.39 0.30 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.06 -0.01 0.05 0.17 0.07 -0.03 0.38 0.13 0.11 0.05 -0.01 -0.07 0.12 0.02 0.04 -0.12 -0.01 0.03 -0.12 -0.02 -0.09 -0.42 -0.03 -0.08 0.08 0.02 -0.41 0.13 0.05 0.10 0.06 -0.01 -0.28 0.05 0.04 -0.10 -0.29 -0.02 -0.05 -0.03 0.00 0.09 0.06 -0.18 0.25 0.12 0.07 -0.01 -0.01 0.10 0.00 0.00 0.00 -0.01 -0.01 0.05 0.00 0.00 0.01 0.00 0.02 -0.06 -0.02 -0.03 -0.04 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.01 0.01 -0.31 -0.01 0.07 -0.13 0.14 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 0.05 0.03 0.01 0.00 0.01 0.04 0.00 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 -0.06 -0.07 -0.10 0.34 0.23 0.09 0.32 -0.09 0.00 0.32 0.01 0.01 0.00 -0.04 -0.05 -0.03 0.06 -0.02 -0.01 -0.27 0.13 0.14 -0.34 -0.08 -0.11 -0.30 0.17 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.01 0.00 0.01 0.01 0.04 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 -0.04 0.00 0.02 -0.01 0.05 0.14 0.49 -0.11 -0.17 -0.41 0.02 -0.29 0.01 -0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.05 0.02 0.03 -0.07 -0.02 -0.02 -0.06 0.03 0.01 0.00 0.00 -0.01 -0.05 0.01 -0.02 0.46 0.05 -0.08 0.20 -0.16 0.39 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.07 0.03 0.01 0.06 -0.01 0.05 0.00 0.09 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.02 0.00 0.01 0.26 -0.02 -0.12 -0.04 -0.16 -0.13 0.07 0.13 0.05 0.01 0.01 0.00 -0.03 -0.03 -0.02 0.07 -0.02 -0.01 -0.26 0.12 0.13 -0.36 -0.10 -0.10 -0.30 0.19 0.08 0.00 0.00 0.00 0.04 0.00 0.02 -0.35 -0.05 0.06 -0.15 0.11 -0.31 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.06 -0.07 -0.02 -0.02 0.04 -0.03 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.05 0.00 0.03 0.57 -0.05 -0.21 -0.10 -0.32 -0.30 0.17 0.31 0.12 0.00 0.00 0.00 0.05 0.01 0.00 0.00 0.00 0.00 -0.04 0.02 0.02 -0.03 0.03 -0.05 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 -0.02 0.05 -0.07 0.07 -0.04 -0.02 0.00 0.02 0.00 0.00 0.01 0.01 0.00 -0.02 0.02 0.00 0.03 0.01 0.00 0.01 -0.02 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 0.09 -0.05 -0.01 0.01 0.07 0.00 -0.02 -0.03 0.01 0.28 0.10 -0.42 0.47 0.12 0.13 -0.29 0.21 0.10 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.02 -0.01 -0.03 0.20 -0.11 0.17 0.02 0.03 0.04 0.09 0.21 0.17 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.02 0.00 0.08 0.01 0.10 0.17 -0.15 0.19 -0.15 -0.11 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.15 0.04 -0.02 0.07 0.02 0.16 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.06 0.03 0.01 -0.01 -0.04 0.00 0.02 0.02 -0.01 -0.18 -0.06 0.27 -0.31 -0.08 -0.08 0.19 -0.14 -0.07 0.00 0.00 -0.01 -0.02 0.01 -0.04 -0.02 -0.02 -0.04 0.12 -0.14 0.31 0.05 0.15 0.14 0.09 0.22 0.20 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.01 0.03 -0.05 0.18 0.05 0.12 0.29 -0.29 0.28 -0.23 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.01 -0.03 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.03 0.00 -0.06 0.02 -0.02 -0.10 0.29 -0.36 0.53 -0.13 0.34 0.36 -0.36 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 -0.01 -0.04 -0.12 0.00 -0.05 -0.11 0.11 -0.17 0.09 0.01 0.00 0.00 0.00 0.01 0.01 0.01 -0.12 -0.04 0.01 -0.05 0.01 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.04 0.05 0.01 0.01 -0.03 0.02 0.02 0.00 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.05 -0.24 0.13 -0.21 -0.15 0.06 -0.14 -0.02 -0.18 -0.35 0.00 0.00 0.00 -0.02 -0.01 0.01 0.03 -0.03 0.03 -0.32 0.32 0.20 -0.18 0.28 -0.47 0.09 -0.13 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 0.02 -0.04 0.04 -0.03 0.04 0.04 -0.05 0.00 0.01 0.00 -0.26 -0.05 -0.03 -0.03 -0.05 -0.04 0.33 0.54 -0.04 -0.13 -0.07 -0.03 0.29 0.08 0.63 0.00 0.00 0.01 0.00 0.02 0.00 -0.11 0.01 0.02 -0.05 0.11 -0.06 0.08 -0.12 -0.02 0.03 0.11 0.01 -0.14 0.04 0.02 -0.12 0.03 0.02 0.04 -0.41 -0.04 0.05 0.13 0.01 0.42 -0.31 -0.07 0.06 -0.14 -0.02 0.33 -0.25 -0.06 0.05 -0.44 -0.05 -0.01 0.03 0.00 -0.02 0.01 0.01 -0.01 0.03 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 -0.05 -0.03 -0.10 0.00 0.00 -0.01 0.02 -0.01 0.01 0.03 -0.02 0.02 -0.01 0.00 0.04 0.00 0.00 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.04 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.01 0.01 0.00 -0.02 -0.03 -0.01 0.02 0.03 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 -0.09 -0.18 0.00 0.00 0.01 0.03 0.00 -0.01 0.00 -0.04 -0.01 0.00 0.01 0.01 0.03 0.05 0.01 -0.86 -0.19 -0.07 0.02 -0.04 0.00 -0.05 -0.12 0.00 0.27 0.03 0.01 -0.15 -0.04 -0.17 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.00 -0.02 0.26 0.07 0.25 0.17 -0.01 -0.12 -0.19 -0.01 -0.18 -0.02 0.02 0.21 0.02 -0.02 -0.12 0.30 0.04 0.11 0.15 0.00 0.10 -0.21 -0.04 -0.28 -0.14 0.02 -0.15 0.25 0.04 0.12 -0.19 -0.03 0.02 0.01 0.00 0.12 -0.12 -0.16 0.18 0.02 0.04 -0.16 0.17 0.11 0.00 0.00 0.00 -0.09 -0.16 -0.22 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.00 0.16 0.03 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.02 0.01 0.01 0.02 0.02 -0.01 -0.05 -0.04 -0.02 0.02 0.05 0.05 0.04 -0.08 -0.12 -0.08 0.02 0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.02 -0.04 0.00 -0.01 -0.03 0.00 0.03 0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.26 0.55 0.71 0.01 0.00 -0.01 0.02 0.00 0.01 0.00 -0.02 -0.03 0.00 0.00 0.03 0.01 0.01 0.00 -0.22 -0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.06 0.02 -0.02 0.00 -0.03 -0.03 -0.01 0.00 0.02 0.02 -0.01 -0.01 0.03 -0.04 -0.03 0.06 0.03 0.07 -0.09 0.15 0.02 0.06 -0.24 -0.03 0.19 -0.19 -0.04 -0.19 0.17 0.04 0.07 0.31 0.02 -0.07 0.25 0.03 -0.41 0.16 0.05 0.11 -0.15 -0.03 0.30 -0.12 -0.05 -0.08 -0.32 -0.03 -0.01 0.02 0.00 -0.03 0.01 0.04 -0.04 0.04 -0.01 0.02 0.00 0.01 0.00 0.01 0.00 -0.09 -0.22 -0.27 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.06 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 0.01 -0.05 -0.02 0.04 0.00 -0.01 0.00 0.00 0.05 -0.05 -0.04 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.74 0.36 -0.48 0.01 0.00 0.00 0.01 0.06 0.01 -0.09 -0.04 0.01 0.06 -0.04 -0.01 0.00 -0.02 0.00 -0.08 0.21 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.02 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 0.04 -0.06 -0.01 0.00 -0.01 0.06 0.34 0.08 -0.24 -0.11 0.16 0.32 -0.22 0.06 -0.01 0.05 0.01 0.21 -0.70 -0.15 0.00 0.00 0.01 -0.05 0.03 -0.18 -0.01 0.09 0.08 -0.02 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 0.03 0.02 -0.08 -0.18 -0.04 0.43 0.23 -0.33 0.62 -0.44 0.15 0.00 0.00 0.00 -0.02 0.07 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.03 -0.03 -0.08 0.02 0.13 0.66 0.20 0.48 0.19 -0.36 -0.26 0.13 -0.05 0.00 0.00 0.00 0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.04 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.07 0.10 -0.01 -0.01 -0.03 0.11 0.49 0.16 -0.26 -0.13 0.21 0.30 -0.21 0.08 0.00 -0.02 0.00 -0.10 0.37 0.08 -0.02 0.01 -0.02 0.15 -0.08 0.44 0.04 -0.11 -0.10 0.04 0.11 -0.05 0.00 0.00 0.00 -0.02 0.02 -0.05 0.13 -0.29 0.70 0.10 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.03 0.14 0.05 -0.04 -0.02 0.03 0.07 -0.05 0.02 0.01 -0.01 0.00 -0.06 0.22 0.05 0.02 0.00 0.04 -0.19 0.09 -0.51 -0.01 -0.01 0.01 -0.02 -0.02 0.03 -0.01 0.00 0.00 -0.01 0.02 -0.04 0.11 -0.23 0.56 0.06 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.05 -0.08 0.00 0.00 0.01 -0.04 -0.15 -0.05 0.12 0.06 -0.10 -0.06 0.04 -0.02 -0.01 0.02 0.01 0.09 -0.32 -0.07 -0.02 0.01 -0.05 0.22 -0.11 0.59 0.00 0.03 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.03 0.16 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 -0.01 0.02 0.03 -0.02 0.01 0.01 -0.01 0.00 -0.05 0.18 0.04 0.03 -0.02 -0.06 0.03 -0.03 0.08 -0.25 0.64 0.49 -0.18 -0.39 0.13 0.00 0.00 0.00 -0.07 -0.02 0.05 -0.04 0.05 -0.10 0.85 0.16 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.03 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 -0.05 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.05 -0.12 -0.09 0.03 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.40 0.02 -0.28 -0.20 0.06 0.73 0.26 0.33 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.09 -0.01 0.02 0.02 0.05 0.13 -0.34 -0.28 -0.35 -0.75 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 0.02 -0.09 0.59 -0.03 0.37 -0.18 0.06 0.60 -0.20 -0.27 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.02 0.00 0.00 -0.08 -0.05 0.00 0.43 -0.03 0.30 0.02 -0.02 -0.13 0.48 0.65 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 0.02 0.02 0.00 0.03 0.04 0.00 0.72 0.00 -0.09 -0.02 0.00 0.00 -0.17 -0.27 -0.01 0.00 0.00 0.00 -0.30 -0.48 -0.01 0.20 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.06 0.00 0.01 0.02 0.00 0.26 0.00 -0.03 0.05 0.00 0.00 0.39 0.63 0.02 0.00 0.00 0.00 -0.15 -0.24 0.00 -0.53 0.00 0.06 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.05 0.00 -0.01 -0.01 0.00 0.14 0.00 -0.02 -0.07 0.00 0.01 0.29 0.48 0.01 0.00 0.00 0.00 0.07 0.12 0.00 0.79 -0.01 -0.08 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.01 0.00 0.01 0.00 -0.03 -0.06 0.00 0.60 0.00 -0.07 0.02 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.40 0.65 0.01 -0.19 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 298.150 1.00000 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 15.99491 12.00000 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 15.99491 1.00783 12.00000 1.00783 1.00783 1.00783 15.99491 1.00783 12.00000 1.00783 1.00783 1.00783 185.11777 1032.08345 6131.36991 6785.74493 -0.01403 0.92768 0.37312 0.99945 0.02423 -0.02265 0.03005 -0.37259 0.92751 asymmetric 1 0.08392 0.01413 0.01276 1.74864 0.29435 0.26596 667821.4 26.32 47.32 63.40 84.10 110.32 123.02 144.49 171.23 196.83 222.64 257.11 277.32 298.78 321.62 435.37 464.87 487.46 515.46 583.79 613.12 703.92 828.62 941.76 1025.18 1087.19 1181.88 1215.48 1271.47 1365.65 1452.43 1477.52 1492.47 1500.62 1534.18 1544.32 1568.88 1583.79 1592.44 1614.61 1672.38 1705.67 1728.26 1739.34 1746.74 1756.41 1775.35 1785.81 1846.81 1928.30 1959.72 2028.87 2071.77 2105.32 2166.63 2174.09 2175.41 2184.36 2186.79 2187.79 2192.54 2200.03 2226.79 2252.26 2279.17 2340.75 2382.41 2406.36 3619.65 4013.45 4111.32 4127.91 4168.61 4213.17 4220.57 4329.18 4336.18 4360.74 4395.84 4437.64 4478.21 4535.73 4538.74 4555.67 4565.01 0.254360 0.270773 0.271717 0.207635 -616.807249 -616.790835 -616.789891 -616.853974 169.913 55.412 134.873 0.000 0.000 0.000 0.889 2.981 41.554 0.889 2.981 32.129 168.135 49.450 61.190 1 0.593 1.986 6.812 2 0.594 1.983 5.647 3 0.595 1.980 5.067 4 0.596 1.974 4.509 5 0.599 1.965 3.974 6 0.601 1.959 3.760 7 0.604 1.949 3.446 8 0.609 1.933 3.116 9 0.614 1.917 2.848 10 0.620 1.897 2.613 11 0.629 1.869 2.342 12 0.635 1.850 2.201 13 0.641 1.829 2.064 14 0.649 1.805 1.930 15 0.694 1.669 1.402 16 0.708 1.629 1.294 17 0.719 1.598 1.218 18 0.733 1.558 1.130 19 0.771 1.458 0.942 20 0.788 1.413 0.871 21 0.845 1.274 0.686 22 0.932 1.083 0.493 0.312420e-95 -95.505261 -219.908991 0.310349e+22 21.491850 49.486813 0.133641e+08 7.125941 16.408086 0.100000e+01 0.000000 0.000000 0.989982e+08 7.995627 18.410612 0.234575e+07 6.370281 14.668115 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0622 11.7715 2.6070 12.4395 -85.4839 -129.0511 -90.3291 -12.3993 0.9782 -4.9040 16.1375 -27.4297 11.2923 -12.3993 0.9782 -4.9040 17.7369 198.7317 22.1135 52.8789 18.0178 5.6628 0.8101 -1.4712 26.1258 -1.0107 -673.1482 -5497.8895 -342.5950 52.5871 86.3267 -161.3194 -111.5092 96.3123 -42.6760 -923.7253 -174.6297 -862.0331 -22.0385 8.0327 19.5085 0 -617.0616086 2.881E-9 6.486E-6 0.2543597 0.2707732 C01[X(C10H17O3)] 1.0917839 4.5837604 0.8531673 -0.9779276 -0.4430104 0.1310275 -0.2417794 -1.3745541 -0.0052746 0.1346911 -0.0660187 -0.805159 0.6055915 0.1854909 0.0667933 0.1206037 0.9731207 0.1351169 0.0494387 0.3795644 0.5494693 -0.0132951 0.0639571 -0.0541179 0.0920775 -0.2015106 0.0508329 -0.0966948 0.0200481 -0.2261973 -0.2467063 -0.0291153 0.1178532 -0.0868005 -0.0653652 0.0266152 0.120254 -0.017225 -0.0143968 -0.1003875 -0.1493174 0.0165695 -0.1116957 0.0161895 -0.0129991 0.0388955 -0.0853382 -0.0726411 0.1656822 0.0280913 -0.0434307 0.0856644 -0.0981556 0.0043258 -0.0172756 -0.0099498 -0.1363 -0.0803408 0.1508444 -0.0096169 0.044775 -0.1440104 0.0080004 -0.0242092 0.0266569 -0.1038286 -0.0205927 0.1929615 0.0024304 0.0904086 -0.0011587 0.0062316 -0.0140517 -0.0064204 -0.1480814 -0.1862883 -0.0002289 0.0381176 0.023918 0.0681937 -0.0081376 0.0423173 -0.0070979 0.1002705 0.1815105 -0.0049885 -0.0155009 0.0670384 -0.0885689 0.0053757 -0.0227232 0.0131418 -0.1523967 0.0632542 -0.0060751 0.0039573 -0.0198018 0.3187114 -0.0518255 -0.0086305 -0.0417091 0.1053576 0.0039411 -0.2185333 -0.0340602 -0.1616987 0.1649181 0.056005 -0.0637296 0.1260372 -0.0126864 0.0093028 -0.1032315 0.0019689 -0.1122064 -0.1568263 -0.0079247 0.0044068 -0.0070262 0.109751 -0.1851891 0.0270172 0.0297125 0.024701 0.063699 -0.0052622 0.0320404 -0.0158848 0.1015439 0.1171081 0.0602471 0.0074113 0.0088797 0.1482076 0.0014989 0.0463538 -0.0903456 0.1297955 -0.1199103 0.0849097 -0.0935429 0.030304 -0.0183584 -0.0228221 -0.116989 0.0240956 0.0051618 0.0238413 0.0856831 0.0704602 0.075833 -0.0603433 -0.0297103 0.0918583 -0.0807868 -0.1506368 -0.0291338 -0.1296367 0.0389694 -0.0365865 -0.137427 0.0233257 0.0296222 0.0562786 0.0585575 -0.8422453 -0.1638971 0.0063661 -0.029111 -1.4582146 -0.0870152 0.2161175 0.1247962 -1.4519728 0.8106677 0.4716913 -0.4672744 0.2562475 0.6718963 -0.2686889 -0.4207695 -0.4217929 0.5756762 0.4982587 -0.0416367 0.1693454 0.0132878 0.5470781 0.0056961 -0.129289 -0.0534307 1.211246 -0.0283542 -0.0875233 -0.0467048 -0.0610066 -0.355291 -0.1749865 -0.0208979 -0.2047519 -0.115675 -0.2271674 -0.1149766 0.215811 -0.1084346 -0.0794253 0.1155431 0.2361035 0.1338451 -0.2930951 -0.2604536 0.1933048 -0.1310019 0.1419768 -0.1308783 0.0875409 -0.0708482 0.0898244 -0.1133402 -1.0674233 0.2850735 0.0355093 0.1735636 -1.2211445 -0.2169592 0.0502614 -0.1127392 -0.6251446 0.2802745 -0.1722119 -0.0584245 -0.2097531 1.4029434 0.3905971 -0.0498305 0.2541972 0.3658359 0.885003 -0.2370995 0.0290204 -0.1095395 0.4098908 0.0220178 0.0285313 -0.0133213 0.4946676 -0.1325532 0.0587504 -0.1142162 0.0309155 -0.0072087 0.0460766 -0.1510723 0.0783741 -0.2907038 -0.0452199 0.112414 0.0624715 0.1084361 -0.1964756 -0.1581628 0.0706742 -0.1777656 -0.0945593 -0.0812471 -0.0989541 0.0240966 -0.1002166 0.010068 0.064969 0.0154449 0.0847443 -0.0005177 151.1512881|-8.8991249|189.9402267|-12.3718194|8.2639301|90.9194442 0.000010144 0.000003151 0.000000618 -0.000001533 -0.000005308 0.000003142 -0.000001612 -0.000003341 0.000007028 0.000001872 -0.000005006 0.000008151 -0.000002749 -0.000004653 0.000003633 0.000008862 -0.000004277 0.000007199 0.000006651 0.000002142 -0.000003505 0.000006290 -0.000002288 0.000003367 0.000006175 -0.000004594 0.000009930 0.000003680 -0.000000069 -0.000003549 0.000001974 0.000002670 -0.000003182 0.000010480 0.000003057 -0.000000437 0.000010548 -0.000002933 0.000006380 0.000005395 0.000005352 -0.000007808 0.000009453 0.000004684 -0.000003612 0.000012635 0.000004660 -0.000006490 0.000006004 0.000002594 -0.000004173 0.000012734 0.000001039 -0.000000110 -0.000006171 0.000019159 -0.000013901 -0.000012048 -0.000006975 0.000003811 -0.000006988 -0.000004735 0.000004572 -0.000010142 -0.000000607 -0.000003266 -0.000013021 0.000002454 -0.000008209 -0.000012947 -0.000000364 -0.000000318 -0.000011638 0.000002556 -0.000004398 -0.000002111 -0.000000490 -0.000002336 -0.000001258 -0.000001650 0.000002231 -0.000014992 -0.000001913 0.000000812 -0.000010387 -0.000001096 0.000001888 -0.000005301 -0.000003220 0.000002530 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:.8155,-1.3015,-1.2836;1.4998,-.3596,-.4976;1.7137,-.758,.5129;2.4798,-.1691,-.9619;.7745,.9715,-.3304;1.4765,2.18,-.2923;-.6202,1.0068,-.177;.8121,3.3947,-.099;2.558,2.1774,-.4227;-1.2781,2.2209,.0138;-1.1731,.0687,-.2042;-.5776,3.4362,.0594;1.3811,4.3229,-.0806;-2.3611,2.2288,.1297;-1.3054,4.7412,.2908;-2.2216,4.8019,-.3088;-1.6041,4.8519,1.3423;-.6783,5.6028,.0362;-1.1605,-2.1353,.1377;.0204,-1.6549,-.7236;-.8102,-2.0961,1.4774;-.5856,-1.0658,1.8329;-1.616,-2.4736,2.1466;.0901,-2.7018,1.731;-.8197,-4.6451,-.4505;-1.0517,-3.6756,-.2411;.5874,-4.7031,-.4347;.9999,-4.8871,.578;.9301,-5.5321,-1.0739;1.0464,-3.7744,-.8051;