Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 5-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 72 73 365 (5D, 7F) def2SVP 105 105 C1[X(C14H17BNO4)] C1[X(C14H17BNO4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 256.96509999999995 0 2 AuxInfo=1/0/N:6,1,12,5,9,2,13,4,3,17,20;29,33,21,23,24,25,26,28,27/E:;(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3C3HHC3HHC3C3HHHBHHNCHC3C3O1O1OOCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s9;s12;s9;s12;s13;;s17;s17;s3s13s17;;s21;s21;s21;s23;s24;s24;s23;s28;s29;s29;s29;s27;s33;s33;s33;s21;/rC:-.2435,2.1771,-.4071;-.446,.8787,-.8617;-1.6542,.2129,-.6314;-2.6958,.8899,.0641;-2.4627,2.2108,.508;-1.2556,2.85,.2831;.7175,2.6618,-.5884;.3665,.3753,-1.3794;-3.9415,.2317,.3109;-3.2659,2.7231,1.0432;-1.0982,3.8693,.6415;-4.1009,-1.0852,-.1304;-3.0845,-1.7328,-.7814;-4.7381,.7589,.8371;-5.0334,-1.6251,.0405;-3.1759,-2.7625,-1.1212;-.8366,-1.9418,-1.6562;-1.1215,-3.0826,-1.9143;.2318,-1.4943,-1.9677;-1.8479,-1.1345,-1.0556;2.598,-1.5965,.1898;3.2381,-2.2273,.8223;1.3182,-1.3213,.9538;3.3822,-.3559,-.1695;.3361,-2.0143,.8919;4.4391,-.0381,.2994;2.7482,.3534,-1.1124;1.4298,-.2551,1.7383;.2965,.084,2.5297;.5939,.9534,3.125;-.5591,.3385,1.8892;.0205,-.7546,3.184;3.3647,1.568,-1.5099;2.7114,2.0061,-2.2729;3.4638,2.2504,-.6534;4.3643,1.3809,-1.9271;2.328,-2.1575,-.7142; /usr/local/CompChem/Gaussian/g16/g16 Output=32_2COOMe_a.log chk=32_2COOMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 12 1 1 12 1 1 12 12 1 1 1 11 1 1 14 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 0 1 1 0 0 1 1 1 3 1 1 2 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/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 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 8 9 9 12 12 13 13 17 17 17 19 21 21 21 21 23 23 24 24 27 28 29 29 29 33 33 33 2 6 7 3 8 4 20 5 9 6 10 11 27 12 14 13 15 16 20 18 19 20 37 22 23 24 37 25 28 26 27 33 29 30 31 32 34 35 36 1.3905 1.3976 1.0914 1.3987 1.087 1.4237 1.4258 1.4129 1.4304 1.3843 1.0927 1.0919 2.3968 1.3979 1.0906 1.3697 1.0911 1.0882 1.4008 1.2038 1.1995 1.4267 2.5308 1.099 1.5157 1.511 1.0976 1.2035 1.3284 1.1992 1.3395 1.4189 1.4232 1.0948 1.0986 1.0989 1.0958 1.0995 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 4 4 12 9 9 13 12 12 16 18 18 19 17 3 3 13 22 22 22 23 23 24 21 21 25 21 21 26 8 8 24 23 28 28 28 30 30 31 27 27 27 34 34 35 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 9 9 9 12 12 12 13 13 13 17 17 17 19 20 20 20 21 21 21 21 21 21 23 23 23 24 24 24 27 27 27 28 29 29 29 29 29 29 33 33 33 33 33 33 37 6 7 7 3 8 8 4 20 20 5 9 9 6 10 10 5 11 11 27 12 14 14 13 15 15 16 20 20 19 20 20 37 13 17 17 23 24 37 24 37 37 25 28 28 26 27 27 24 33 33 29 30 31 32 31 32 32 34 35 36 35 36 36 21 120.3666 119.2419 120.3897 121.0942 118.6422 120.2424 119.0829 121.2114 119.693 118.5142 120.1719 121.3119 121.6325 118.0934 120.2738 119.3038 120.473 120.2232 133.9393 118.5735 119.7961 121.6299 120.7193 120.9421 118.3373 122.2438 123.1019 114.653 120.5725 117.308 121.9812 120.753 117.7274 124.314 117.8085 107.8088 107.8084 108.8996 114.1444 107.473 110.5779 123.9536 111.8677 124.1292 125.5948 110.8866 123.5118 123.6144 113.1249 116.4153 116.9193 105.977 110.5589 110.439 110.1584 110.5123 109.1673 106.157 110.6273 110.8355 110.3608 110.2355 108.621 118.5363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 6 6 7 7 2 2 7 7 1 1 8 8 1 3 2 2 20 20 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 2 2 4 4 14 14 9 9 15 15 12 12 16 16 18 20 18 18 19 19 17 22 22 24 24 37 37 22 22 23 23 37 37 22 23 24 21 25 21 21 26 26 8 8 8 24 24 24 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 17 17 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 24 24 24 24 27 27 27 27 27 27 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 8 8 4 4 4 4 20 20 20 20 5 5 5 5 9 9 9 9 6 6 6 6 27 27 12 12 12 12 13 13 13 13 20 20 20 20 19 19 20 20 20 20 37 23 23 23 23 23 23 24 24 24 24 24 24 37 37 37 28 28 27 27 27 27 33 33 33 33 33 33 29 29 29 3 8 3 8 5 11 5 11 4 20 4 20 27 27 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 24 33 13 15 13 15 16 20 16 20 3 17 3 17 37 37 3 13 3 13 21 25 28 25 28 25 28 26 27 26 27 26 27 19 19 19 29 29 8 33 8 33 34 35 36 34 35 36 30 31 32 -0.5735 -178.904 178.9372 0.6067 -0.0845 179.9515 -179.5895 0.4465 0.9019 -177.7998 179.2059 0.5041 36.9257 -141.4195 -0.5793 179.9226 178.1425 -1.3556 179.6905 4.2521 0.9965 -174.4419 -0.0636 -179.8525 179.4285 -0.3604 0.7523 -179.4994 -178.7315 1.0168 0.3986 -179.6374 -179.817 0.1471 78.4163 -71.4393 0.1988 179.7722 -179.5447 0.0287 178.9949 -0.5613 -0.5894 179.8544 -0.0477 175.6933 -179.6346 -3.8937 -73.8224 110.5683 176.9052 1.4702 -7.349 177.216 -86.3234 -90.2578 87.2725 150.0053 -32.4645 26.9867 -155.483 -9.1518 169.9194 110.5854 -70.3434 -128.0987 50.9725 156.6641 40.1333 -85.0526 -178.6419 -1.1167 29.2047 178.1624 -151.7011 -2.7434 -27.5873 92.1552 -147.2938 -179.7501 -60.0075 60.5435 177.9311 -62.7132 58.2168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 385 A 365 A 619 385 1577.7531271501 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 3 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00384 0.00558 0.00763 0.00962 0.01086 0.01150 0.01297 0.01384 0.01393 0.01442 0.01556 0.01667 0.01710 0.01749 0.01815 0.01831 0.01898 0.01993 0.02041 0.02089 0.02098 0.02165 0.02173 0.02185 0.02217 0.02226 0.02317 0.02639 0.03691 0.04187 0.05460 0.07083 0.07313 0.07736 0.08166 0.08313 0.10238 0.10664 0.10916 0.13502 0.15979 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.17584 0.17866 0.18657 0.21292 0.21797 0.22084 0.22261 0.22927 0.23539 0.24107 0.24388 0.24519 0.24775 0.24985 0.24996 0.25000 0.25000 0.30782 0.30873 0.33437 0.33732 0.33760 0.33796 0.33808 0.33837 0.34148 0.34262 0.34363 0.34504 0.34595 0.34646 0.34691 0.34744 0.35019 0.36553 0.38529 0.40254 0.40729 0.41329 0.41976 0.42633 0.43483 0.44380 0.45067 0.45242 0.46464 0.47700 0.49803 0.56194 0.59887 1.03064 1.05240 -3.96639414e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.62767 2.64109 2.06253 2.64313 2.05405 2.69031 2.69445 2.66992 2.70307 2.61591 2.06488 2.06338 4.52914 2.64169 2.06093 2.58839 2.06180 2.05644 2.64714 2.27491 2.26674 2.69599 4.78266 2.07675 2.86431 2.85535 2.07415 2.27435 2.51033 2.26611 2.53127 2.68124 2.68953 2.06891 2.07607 2.07655 2.07082 2.07784 2.07737 2.10079 2.08116 2.10120 2.11349 2.07071 2.09861 2.07839 2.11553 2.08904 2.06847 2.09739 2.11730 2.12288 2.06112 2.09918 2.08225 2.10264 2.09830 2.33767 2.06950 2.09084 2.12284 2.10696 2.11084 2.06537 2.13356 2.14853 2.00107 2.10439 2.04743 2.12894 2.10754 2.05473 2.16968 2.05615 1.88160 1.88162 1.90064 1.99223 1.87581 1.92989 2.16343 1.95244 2.16645 2.19205 1.93534 2.15568 2.15752 1.97439 2.03183 2.04063 1.84965 1.92963 1.92753 1.92262 1.92880 1.90532 1.85280 1.93080 1.93445 1.92615 1.92396 1.89581 2.06890 -0.01000 -3.12242 3.12303 0.01061 -0.00150 3.14074 -3.13443 0.00781 0.01576 -3.10318 3.12771 0.00878 0.64439 -2.46828 -0.01015 3.14020 3.10914 -0.02370 3.13627 0.07432 0.01747 -3.04448 -0.00109 -3.13900 3.13165 -0.00627 0.01311 -3.13289 -3.11948 0.01770 0.00696 -3.13527 -3.13839 0.00257 1.36859 -1.24696 0.00351 3.13765 -3.13359 0.00055 3.12401 -0.00980 -0.01032 3.13906 -0.00089 3.06634 -3.13524 -0.06800 -1.28846 1.92982 3.08753 0.02564 -0.12837 3.09293 -1.50668 -1.57527 1.52313 2.61810 -0.56669 0.47103 -2.71376 -0.15977 2.96557 1.93004 -1.22780 -2.23574 0.88961 2.73440 0.70056 -1.48439 -3.11775 -0.01945 0.50970 3.10957 -2.64774 -0.04787 -0.48157 1.60833 -2.57083 -3.13738 -1.04749 1.05653 3.10548 -1.09456 1.01607 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 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-0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00004 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00008 -0.00004 0.00006 -0.00002 0.00008 0.00003 0.00005 0.00005 0.00006 0.00002 0.00004 -0.00005 -0.00006 -0.00004 -0.00007 0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 2.62767 2.64109 2.06253 2.64313 2.05405 2.69031 2.69445 2.66992 2.70307 2.61591 2.06488 2.06338 4.52913 2.64169 2.06093 2.58839 2.06180 2.05644 2.64715 2.27491 2.26674 2.69599 4.78264 2.07675 2.86431 2.85535 2.07415 2.27435 2.51034 2.26611 2.53126 2.68124 2.68953 2.06891 2.07607 2.07655 2.07082 2.07784 2.07737 2.10079 2.08116 2.10120 2.11349 2.07071 2.09861 2.07839 2.11554 2.08904 2.06847 2.09739 2.11729 2.12288 2.06112 2.09918 2.08225 2.10264 2.09830 2.33766 2.06950 2.09084 2.12284 2.10696 2.11084 2.06537 2.13356 2.14853 2.00107 2.10439 2.04743 2.12895 2.10754 2.05473 2.16969 2.05615 1.88161 1.88163 1.90065 1.99223 1.87579 1.92988 2.16343 1.95244 2.16645 2.19205 1.93533 2.15568 2.15751 1.97440 2.03183 2.04062 1.84965 1.92962 1.92753 1.92262 1.92880 1.90532 1.85280 1.93080 1.93445 1.92615 1.92396 1.89581 2.06889 -0.01000 -3.12241 3.12303 0.01062 -0.00150 3.14074 -3.13443 0.00781 0.01576 -3.10318 3.12771 0.00877 0.64443 -2.46824 -0.01015 3.14019 3.10914 -0.02370 3.13628 0.07433 0.01748 -3.04448 -0.00109 -3.13900 3.13166 -0.00626 0.01311 -3.13289 -3.11949 0.01770 0.00696 -3.13527 -3.13838 0.00257 1.36853 -1.24700 0.00351 3.13765 -3.13359 0.00055 3.12401 -0.00979 -0.01032 3.13906 -0.00090 3.06634 -3.13524 -0.06800 -1.28849 1.92977 3.08752 0.02562 -0.12835 3.09294 -1.50666 -1.57529 1.52321 2.61806 -0.56663 0.47102 -2.71368 -0.15974 2.96562 1.93009 -1.22774 -2.23572 0.88964 2.73435 0.70050 -1.48443 -3.11782 -0.01942 0.50970 3.10957 -2.64772 -0.04786 -0.48158 1.60831 -2.57085 -3.13739 -1.04750 1.05653 3.10548 -1.09456 1.01607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.000829 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.423013e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 8 9 9 12 12 13 13 17 17 17 19 21 21 21 21 23 23 24 24 27 28 29 29 29 33 33 33 2 6 7 3 8 4 20 5 9 6 10 11 27 12 14 13 15 16 20 18 19 20 37 22 23 24 37 25 28 26 27 33 29 30 31 32 34 35 36 1.3905 1.3976 1.0914 1.3987 1.087 1.4237 1.4258 1.4129 1.4304 1.3843 1.0927 1.0919 2.3967 1.3979 1.0906 1.3697 1.0911 1.0882 1.4008 1.2038 1.1995 1.4267 2.5309 1.099 1.5157 1.511 1.0976 1.2035 1.3284 1.1992 1.3395 1.4189 1.4232 1.0948 1.0986 1.0989 1.0958 1.0995 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 4 4 12 9 9 13 12 12 16 18 18 19 17 3 3 13 22 22 22 23 23 24 21 21 25 21 21 26 8 8 24 23 28 28 28 30 30 31 27 27 27 34 34 35 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 9 9 9 12 12 12 13 13 13 17 17 17 19 20 20 20 21 21 21 21 21 21 23 23 23 24 24 24 27 27 27 28 29 29 29 29 29 29 33 33 33 33 33 33 37 6 7 7 3 8 8 4 20 20 5 9 9 6 10 10 5 11 11 27 12 14 14 13 15 15 16 20 20 19 20 20 37 13 17 17 23 24 37 24 37 37 25 28 28 26 27 27 24 33 33 29 30 31 32 31 32 32 34 35 36 35 36 36 21 120.3665 119.2419 120.3897 121.0942 118.6432 120.2414 119.083 121.2111 119.6932 118.5143 120.1716 121.3121 121.6323 118.0934 120.274 119.304 120.4726 120.2234 133.9385 118.5734 119.796 121.63 120.7198 120.9419 118.3369 122.2442 123.1017 114.6528 120.5729 117.3091 121.9795 120.7533 117.7272 124.3136 117.809 107.8076 107.809 108.8986 114.1465 107.4759 110.5745 123.9554 111.8666 124.1283 125.5951 110.8869 123.5111 123.617 113.1243 116.4153 116.9194 105.9771 110.5594 110.4392 110.1582 110.512 109.1669 106.1575 110.6269 110.8358 110.3601 110.2349 108.6217 118.5395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 7 7 2 2 7 7 1 1 8 8 1 3 2 2 20 20 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 2 2 4 4 14 14 9 9 15 15 12 12 16 16 18 20 18 18 19 19 17 22 22 24 24 37 37 22 22 23 23 37 37 22 23 24 21 25 21 21 26 26 8 8 8 24 24 24 23 23 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 17 17 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 24 24 24 24 27 27 27 27 27 27 28 28 2 2 2 2 6 6 6 6 3 3 3 3 8 8 4 4 4 4 20 20 20 20 5 5 5 5 9 9 9 9 6 6 6 6 27 27 12 12 12 12 13 13 13 13 20 20 20 20 19 19 20 20 20 20 37 23 23 23 23 23 23 24 24 24 24 24 24 37 37 37 28 28 27 27 27 27 33 33 33 33 33 33 29 29 3 8 3 8 5 11 5 11 4 20 4 20 27 27 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 24 33 13 15 13 15 16 20 16 20 3 17 3 17 37 37 3 13 3 13 21 25 28 25 28 25 28 26 27 26 27 26 27 19 19 19 29 29 8 33 8 33 34 35 36 34 35 36 30 31 -0.5729 -178.9013 178.9365 0.6081 -0.0858 179.9509 -179.5895 0.4472 0.903 -177.7988 179.2048 0.503 36.921 -141.4221 -0.5813 179.9202 178.1406 -1.358 179.695 4.2582 1.001 -174.4358 -0.0623 -179.8517 179.4303 -0.3591 0.7513 -179.5014 -178.733 1.0143 0.3989 -179.6377 -179.8162 0.1472 78.4142 -71.4453 0.201 179.7739 -179.5414 0.0315 178.9925 -0.5612 -0.5913 179.8549 -0.051 175.6884 -179.6357 -3.8963 -73.8232 110.5707 176.9023 1.4689 -7.355 177.2116 -86.3266 -90.2561 87.2689 150.0059 -32.4692 26.9882 -155.4869 -9.1543 169.9147 110.583 -70.348 -128.0983 50.9707 156.6695 40.1391 -85.0492 -178.634 -1.1141 29.2039 178.1655 -151.7041 -2.7425 -27.5916 92.1503 -147.2978 -179.7589 -60.017 60.5349 177.9307 -62.7137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0301768014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.96509999999995 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4.729592 4.187744 6.066566 6.001257 5.806089 6.916664 6.786685 5.770130 6.680818 5.662450 5.273199 4.374203 4.733877 3.226898 4.510362 3.722928 4.873690 4.791580 2.020404 1.094819 0.000000 2.959197 2.806534 2.751965 2.864318 3.006659 3.061843 3.628945 3.398086 3.734688 3.705517 3.783603 4.319192 4.219764 4.330328 5.224890 5.053080 4.225211 5.147187 4.343524 3.536738 4.074320 4.705297 2.674752 4.500651 2.707717 5.258574 4.466705 2.081043 1.098606 1.798485 0.000000 4.643850 4.388446 4.278426 4.452330 4.703933 4.800124 5.137300 4.714485 4.993424 5.242474 5.394414 5.300054 5.131506 5.518351 6.016135 5.726621 5.057460 5.720475 5.209346 4.649469 4.039456 4.254143 2.641744 4.765087 2.634436 5.325200 5.208563 2.079763 1.098864 1.802565 1.790852 0.000000 3.821757 3.926291 5.272297 6.298076 6.200235 5.119028 3.008777 3.229304 7.647281 7.198363 5.462701 8.042119 7.281288 8.474527 9.117384 7.853818 5.476304 6.474261 4.404673 5.889009 3.672950 4.456386 4.313576 2.344859 5.270166 2.647206 1.418851 4.197619 5.285587 5.435170 5.335355 6.213962 0.000000 3.498962 3.637531 4.996905 5.995462 5.877731 4.794083 2.691463 2.992728 7.354330 6.873147 5.145848 7.781553 7.056595 8.168448 8.861082 7.663210 5.343557 6.380662 4.300376 5.668513 4.365343 5.270600 4.840040 3.233158 5.641229 3.712230 2.019736 4.779999 5.709352 5.893734 5.550431 6.681735 1.095830 0.000000 3.716078 4.148543 5.508696 6.348652 6.039274 4.848488 2.777521 3.692695 7.735857 6.956259 5.010777 8.283925 7.665670 8.468593 9.365033 8.332690 6.088771 7.145296 5.118124 6.311377 4.032365 4.720151 4.466045 2.652231 5.509964 2.664092 2.078780 4.017139 4.986055 4.919260 5.129127 5.967876 1.099546 1.802297 0.000000 4.916961 4.952356 6.266251 7.351916 7.295664 6.215011 4.090497 4.158572 8.678480 8.297255 6.529088 8.998230 8.154261 9.533195 10.061019 8.641230 6.177544 7.072145 5.034360 6.758552 4.057749 4.673953 4.988087 2.658921 5.975051 2.641231 2.081144 4.972375 6.172108 6.318696 6.316290 7.039469 1.099296 1.800721 1.785887 0.000000 5.049239 4.115191 4.635079 5.927063 6.597376 6.237737 5.082647 3.271875 6.787184 7.628773 7.063720 6.543834 5.429688 7.800085 7.419216 5.552127 3.308899 3.767715 2.530873 4.313010 1.097592 1.787127 2.121639 2.157180 2.562844 3.158428 2.576747 3.231217 4.435620 5.236835 4.620024 4.742231 3.947968 4.462201 4.552286 4.258731 0.000000 C14H17BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.96509999999995 AuxInfo=1/0/N:6,1,12,5,9,2,13,4,3,17,20;29,33,21,23,24,25,26,28,27/E:;(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3C3HHC3HHC3C3HHHBHHNCHC3C3O1O1OOCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s9;s12;s9;s12;s13;;s17;s17;s3s13s17;;s21;s21;s21;s23;s24;s24;s23;s28;s29;s29;s29;s27;s33;s33;s33;s21;/rC:-.2435,2.1771,-.4071;-.446,.8787,-.8617;-1.6543,.2129,-.6315;-2.6958,.8899,.064;-2.4627,2.2108,.508;-1.2555,2.8499,.2831;.7175,2.6617,-.5884;.3664,.3753,-1.3795;-3.9416,.2317,.3107;-3.2659,2.723,1.0432;-1.0981,3.8692,.6415;-4.101,-1.0851,-.1307;-3.0846,-1.7327,-.7817;-4.7382,.7589,.8369;-5.0336,-1.625,.0401;-3.176,-2.7624,-1.1215;-.8366,-1.9419,-1.6562;-1.1215,-3.0826,-1.9144;.2318,-1.4943,-1.9677;-1.848,-1.1345,-1.0558;2.598,-1.5964,.1899;3.2381,-2.2272,.8224;1.3182,-1.3213,.954;3.3822,-.3559,-.1695;.3362,-2.0143,.8923;4.4391,-.038,.2993;2.7481,.3534,-1.1125;1.4299,-.2551,1.7386;.2968,.0839,2.5302;.5943,.9533,3.1255;-.5589,.3384,1.89;.021,-.7547,3.1845;3.3646,1.5679,-1.5101;2.7114,2.0059,-2.2732;3.4637,2.2505,-.6538;4.3643,1.3807,-1.9272;2.328,-2.1574,-.7141; 0.5692434 0.2444886 0.2182621 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 384 384 384 384 384 MxSgAt= 37 MxSgA2= 37. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 384 384 384 384 384 MxSgAt= 37 MxSgA2= 37. 1 0.7918 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 C C C C C C H H C H H C C H H H B H H N C H C C O O O O C H H H C H H H H 13 13 13 13 13 13 1 1 13 1 1 13 13 1 1 1 11 1 1 14 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.02453 -0.01849 0.02397 -0.04497 0.02654 -0.01949 -0.00203 0.00076 0.09707 -0.00207 0.00092 -0.05775 0.07553 -0.00793 0.00219 -0.00645 0.01924 -0.00198 -0.00201 -0.00787 -0.00017 0.00003 0.00062 0.00005 0.00885 -0.00000 -0.00007 0.00013 0.00039 0.00002 -0.00005 -0.00000 -0.00003 -0.00000 -0.00000 -0.00001 0.00000 27.58074 -20.78787 26.94770 -50.55019 29.83646 -21.90886 -9.06330 3.40767 109.12436 -9.24142 4.12661 -64.92456 84.90844 -35.46446 9.78793 -28.84649 27.60077 -8.84828 -9.00386 -2.54417 -0.19646 0.14862 0.69403 0.05903 -5.36490 0.00093 0.04359 -0.08068 0.43343 0.09112 -0.23096 -0.00286 -0.03837 -0.01856 -0.00262 -0.02630 0.00734 9.84149 -7.41763 9.61561 -18.03757 10.64639 -7.81763 -3.23401 1.21594 38.93829 -3.29757 1.47248 -23.16670 30.29744 -12.65460 3.49258 -10.29314 9.84864 -3.15728 -3.21280 -0.90782 -0.07010 0.05303 0.24765 0.02106 -1.91433 0.00033 0.01555 -0.02879 0.15466 0.03251 -0.08241 -0.00102 -0.01369 -0.00662 -0.00094 -0.00938 0.00262 9.19994 -6.93409 8.98878 -16.86173 9.95237 -7.30801 -3.02319 1.13668 36.39997 -3.08261 1.37649 -21.65650 28.32241 -11.82967 3.26490 -9.62215 9.20663 -2.95147 -3.00336 -0.84864 -0.06553 0.04957 0.23150 0.01969 -1.78954 0.00031 0.01454 -0.02691 0.14458 0.03039 -0.07704 -0.00096 -0.01280 -0.00619 -0.00087 -0.00877 0.00245 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 -0.043067 0.017846 -0.042072 0.037824 -0.046119 0.023624 0.007482 0.001855 -0.182268 -0.000529 0.002941 0.045059 -0.155649 0.008761 -0.000739 -0.026098 -0.021617 -0.004978 0.008205 -0.056585 0.001438 0.000907 -0.000009 0.001103 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0.007035 0.005140 -0.110890 -0.006052 0.000127 0.019057 -0.081316 -0.032252 -0.004308 0.001662 -0.013504 -0.001998 0.002047 -0.028733 -0.000272 -0.000357 -0.000699 0.000064 -0.000068 0.000058 0.000245 0.000169 0.000003 0.000292 0.000389 -0.000178 0.000303 0.000393 0.000393 0.000191 -0.000559 0.064963 -0.025207 0.066157 -0.050839 0.065233 -0.031708 -0.000336 -0.000304 0.266280 -0.003506 -0.002164 -0.078112 0.220808 -0.016544 -0.004096 0.009776 0.028875 0.000023 -0.004278 0.080819 0.000451 0.000401 0.002173 0.000090 0.002259 0.000087 -0.000159 0.000655 0.002353 0.001179 0.002845 0.001375 -0.000326 -0.000638 -0.000123 -0.000224 0.000141 -0.069167 0.025255 -0.062147 0.048204 -0.065910 0.030345 -0.004660 0.000060 -0.257720 0.003934 0.000309 0.080013 -0.198822 0.006860 0.005969 0.011079 -0.022907 0.004401 -0.002347 -0.073996 0.000068 -0.000062 -0.002576 0.000036 0.006294 -0.000038 0.000077 -0.001212 -0.000061 0.000262 0.000434 -0.000195 -0.000003 -0.000094 -0.000007 -0.000020 0.000060 -0.3952 0.7792 0.4865 0.8499 0.5111 -0.1281 0.3484 -0.3629 0.8642 -0.0758 -0.0673 0.143 -10.166 -9.028 19.194 -3.627 -3.221 6.849 -3.391 -3.011 6.402 1 C 13 0.3575 -0.3512 0.8654 0.6656 -0.5542 -0.4998 0.6552 0.7547 0.0356 -0.0581 0.0241 0.034 -7.796 3.238 4.558 -2.782 1.155 1.626 -2.601 1.08 1.52 2 C 13 0.6574 -0.566 -0.4975 0.6606 0.7505 0.019 0.3626 -0.3411 0.8673 -0.0713 -0.0677 0.139 -9.564 -9.084 18.648 -3.413 -3.241 6.654 -3.19 -3.03 6.22 3 C 13 0.3546 -0.3515 0.8664 -0.3854 0.7893 0.4779 0.8519 0.5034 -0.1444 -0.1111 0.0499 0.0611 -14.903 6.697 8.205 -5.318 2.39 2.928 -4.971 2.234 2.737 4 C 13 0.8738 -0.2115 -0.4379 0.3392 0.9103 0.2371 0.3485 -0.3557 0.8672 -0.0725 -0.0702 0.1427 -9.732 -9.423 19.155 -3.473 -3.362 6.835 -3.246 -3.143 6.389 5 C 13 0.3525 -0.3575 0.8649 -0.079 0.9095 0.4081 0.9325 0.2122 -0.2923 -0.0679 0.0313 0.0367 -9.117 4.198 4.918 -3.253 1.498 1.755 -3.041 1.4 1.641 6 C 13 -0.3151 0.8217 0.4748 0.3496 -0.3646 0.863 0.8823 0.438 -0.1724 -0.0104 -7.0E-4 0.011 -5.526 -0.364 5.89 -1.972 -0.13 2.102 -1.843 -0.121 1.965 7 H 1 0.3043 -0.2836 0.9094 -0.6385 0.6478 0.4156 0.7069 0.7071 -0.0161 -0.0038 -0.0032 0.007 -2.05 -1.687 3.737 -0.731 -0.602 1.333 -0.684 -0.563 1.246 8 H 1 0.6073 0.792 0.0627 0.7121 -0.5077 -0.485 0.3522 -0.3392 0.8723 -0.2994 -0.2846 0.5839 -40.171 -38.186 78.358 -14.334 -13.626 27.96 -13.4 -12.738 26.137 9 C 13 0.7394 0.6732 -0.0097 0.3374 -0.358 0.8707 -0.5827 0.647 0.4918 -0.006 -0.0032 0.0092 -3.198 -1.684 4.882 -1.141 -0.601 1.742 -1.067 -0.562 1.628 10 H 1 0.3587 -0.3153 0.8786 0.1191 0.949 0.2919 0.9258 1.0E-4 -0.378 -0.0025 -0.0014 0.0038 -1.318 -0.722 2.041 -0.47 -0.258 0.728 -0.44 -0.241 0.681 11 H 1 0.3491 -0.3312 0.8766 0.8598 0.4852 -0.1592 -0.3726 0.8093 0.4541 -0.1691 0.0703 0.0989 -22.697 9.43 13.268 -8.099 3.365 4.734 -7.571 3.145 4.426 12 C 13 0.9359 0.1603 -0.3137 -0.0401 0.9331 0.3572 0.35 -0.3218 0.8798 -0.2436 -0.2305 0.4741 -32.687 -30.937 63.624 -11.664 -11.039 22.703 -10.903 -10.319 21.223 13 C 13 0.5758 0.8133 0.0831 0.3534 -0.3393 0.8718 0.7373 -0.4726 -0.4828 -0.0392 -0.0011 0.0403 -20.906 -0.579 21.486 -7.46 -0.207 7.667 -6.974 -0.193 7.167 14 H 1 0.3313 -0.3467 0.8775 0.8208 0.5646 -0.0868 -0.4653 0.749 0.4716 -0.0071 -0.0033 0.0103 -3.777 -1.744 5.521 -1.348 -0.622 1.97 -1.26 -0.582 1.842 15 H 1 0.9314 0.0415 -0.3615 0.3556 -0.3149 0.88 0.0774 0.9482 0.308 -0.0298 -0.0034 0.0332 -15.91 -1.802 17.712 -5.677 -0.643 6.32 -5.307 -0.601 5.908 16 H 1 0.4844 0.8727 0.0619 0.8138 -0.4235 -0.3978 0.321 -0.2431 0.9154 -0.0423 -0.0287 0.071 -7.235 -4.915 12.15 -2.582 -1.754 4.335 -2.413 -1.639 4.053 17 B 11 0.9093 0.2596 -0.3253 0.3951 -0.2924 0.8709 -0.1309 0.9204 0.3684 -0.0056 -0.0034 0.009 -2.965 -1.84 4.805 -1.058 -0.657 1.714 -0.989 -0.614 1.603 18 H 1 -0.0358 0.9469 0.3195 0.4014 -0.2792 0.8723 0.9152 0.1595 -0.3701 -0.0078 -0.0025 0.0103 -4.149 -1.342 5.491 -1.48 -0.479 1.959 -1.384 -0.448 1.832 19 H 1 0.8936 -0.1702 -0.4153 0.2835 0.9314 0.2284 0.3479 -0.3218 0.8806 -0.0887 -0.0859 0.1745 -3.42 -3.312 6.732 -1.22 -1.182 2.402 -1.141 -1.105 2.246 20 N 14 -0.2172 -0.4519 0.8653 0.0148 0.8848 0.4658 0.976 -0.114 0.1855 -9.0E-4 -6.0E-4 0.0016 -0.124 -0.085 0.209 -0.044 -0.03 0.074 -0.041 -0.028 0.07 21 C 13 -0.3388 -0.6156 0.7115 0.0049 0.7551 0.6556 0.9408 -0.2256 0.2529 -6.0E-4 -5.0E-4 0.0011 -0.312 -0.275 0.587 -0.111 -0.098 0.209 -0.104 -0.092 0.196 22 H 1 -0.2898 0.7237 0.6263 0.8249 0.5207 -0.2201 0.4854 -0.4528 0.7479 -0.003 -0.001 0.004 -0.397 -0.138 0.536 -0.142 -0.049 0.191 -0.133 -0.046 0.179 23 C 13 -0.0443 -0.1762 0.9834 -0.0501 0.9835 0.174 0.9978 0.0416 0.0524 -6.0E-4 -5.0E-4 0.0011 -0.087 -0.062 0.149 -0.031 -0.022 0.053 -0.029 -0.021 0.05 24 C 13 -0.2649 -0.5849 0.7666 0.9434 -0.3217 0.0806 0.1995 0.7446 0.637 -0.0069 1.0E-4 0.0068 0.496 -0.004 -0.492 0.177 -0.001 -0.175 0.165 -0.001 -0.164 25 O 17 -0.0801 0.8521 0.5171 -0.0404 -0.5212 0.8525 0.996 0.0474 0.0762 -4.0E-4 -3.0E-4 8.0E-4 0.031 0.024 -0.055 0.011 0.009 -0.02 0.01 0.008 -0.018 26 O 17 0.1155 -0.2404 0.9638 -0.1358 0.9573 0.2551 0.984 0.1603 -0.0779 -8.0E-4 -4.0E-4 0.0011 0.056 0.026 -0.081 0.02 0.009 -0.029 0.019 0.009 -0.027 27 O 17 -0.3662 0.3973 0.8414 0.926 0.2444 0.2876 -0.0913 0.8845 -0.4574 -0.0018 2.0E-4 0.0016 0.127 -0.013 -0.114 0.045 -0.005 -0.041 0.042 -0.004 -0.038 28 O 17 -0.6982 0.1499 0.7001 0.1125 0.9887 -0.0995 0.707 -0.0093 0.7071 -0.0017 -0.0014 0.003 -0.225 -0.183 0.408 -0.08 -0.065 0.146 -0.075 -0.061 0.136 29 C 13 0.7172 -0.4786 -0.5066 0.2757 0.8624 -0.4246 0.6401 0.1648 0.7504 -9.0E-4 -7.0E-4 0.0016 -0.464 -0.398 0.862 -0.166 -0.142 0.308 -0.155 -0.133 0.287 30 H 1 -0.7039 -0.0766 0.7061 -0.131 0.9911 -0.0231 0.6981 0.1087 0.7077 -0.002 -0.0017 0.0037 -1.089 -0.894 1.982 -0.389 -0.319 0.707 -0.363 -0.298 0.661 31 H 1 0.7336 0.4581 -0.502 -0.3171 0.8841 0.3433 0.601 -0.0926 0.7938 -0.001 -9.0E-4 0.0019 -0.526 -0.494 1.02 -0.188 -0.176 0.364 -0.175 -0.165 0.34 32 H 1 0.2876 -0.4601 0.84 -0.0767 0.8632 0.499 0.9547 0.208 -0.2129 -6.0E-4 -4.0E-4 0.001 -0.077 -0.057 0.134 -0.028 -0.02 0.048 -0.026 -0.019 0.045 33 C 13 0.4506 -0.3184 0.834 -0.0872 0.9141 0.3961 0.8885 0.2512 -0.3841 -7.0E-4 -5.0E-4 0.0012 -0.369 -0.246 0.615 -0.132 -0.088 0.219 -0.123 -0.082 0.205 34 H 1 0.1388 -0.2309 0.963 -0.2395 0.9358 0.2589 0.9609 0.2666 -0.0746 -6.0E-4 -5.0E-4 0.001 -0.308 -0.252 0.559 -0.11 -0.09 0.2 -0.103 -0.084 0.187 35 H 1 0.2739 -0.3143 0.9089 -0.1115 0.9283 0.3547 0.9553 0.1985 -0.2192 -4.0E-4 -3.0E-4 7.0E-4 -0.201 -0.159 0.36 -0.072 -0.057 0.129 -0.067 -0.053 0.12 36 H 1 -2.67115711e-01 6.06828783e-01 1.02650207e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 6 6 6 6 6 6 1 1 6 1 1 6 6 1 1 1 5 1 1 7 6 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 1 -0.000000760 -0.000001588 -0.000001274 0.000005952 0.000005036 -0.000002637 -0.000003471 0.000005614 0.000005526 0.000007029 0.000000930 -0.000001751 -0.000000500 0.000001476 0.000000908 0.000000281 -0.000001522 0.000000494 0.000000459 -0.000000001 -0.000000680 -0.000002469 -0.000001784 0.000000171 -0.000005961 -0.000002471 -0.000000499 0.000000791 0.000000262 -0.000000299 0.000001531 0.000000815 -0.000001027 0.000004883 0.000002906 0.000000806 -0.000004201 0.000002480 0.000000088 0.000001384 0.000000215 0.000001903 -0.000001183 0.000000467 0.000000029 0.000000274 -0.000000634 0.000001105 -0.000000513 -0.000001306 0.000005608 -0.000000056 -0.000001351 0.000000628 -0.000004042 0.000000646 -0.000001579 0.000001354 -0.000007370 -0.000005890 -0.000000125 0.000001439 0.000010263 -0.000002912 -0.000000481 -0.000001382 -0.000009157 -0.000028502 -0.000015868 0.000007567 -0.000002459 -0.000007898 0.000005059 0.000008759 0.000005036 -0.000003577 0.000000019 -0.000002651 -0.000001877 0.000003771 0.000005458 0.000001566 0.000016971 0.000010681 0.000001018 0.000000205 0.000000378 0.000000090 0.000000484 -0.000000074 0.000000224 0.000000984 0.000001143 -0.000000306 0.000001073 0.000000418 -0.000000171 -0.000007473 0.000000850 0.000001204 -0.000000189 -0.000002675 -0.000002798 0.000000343 -0.000000967 0.000000349 -0.000001112 -0.000001159 0.000003063 0.000003348 -0.000003184 0.000028502 0.000004819 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7918 open 1 1 1 -923.277870101599 -923.277870351796 -0.000000250197 -923.277870369170 -0.000000017374 -923.277870371091 -0.000000001921 -923.277870371754 -0.000000000663 -923.277870371782 -0.000000000028 -923.277870371797 -0.000000000015 -923.277870372 7 0.7918 9.141974222142e+02 -5.304667213124e+03 1.889498509136e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572557920 LenY= 1572409254 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7918 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C C C C C H H C H H C C H H H B H H N C H C C O O O O C H H H C H H H H 13 13 13 13 13 13 1 1 13 1 1 13 13 1 1 1 11 1 1 14 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.02453 -0.01849 0.02397 -0.04497 0.02654 -0.01949 -0.00203 0.00076 0.09707 -0.00207 0.00092 -0.05775 0.07553 -0.00793 0.00219 -0.00645 0.01925 -0.00198 -0.00201 -0.00788 -0.00017 0.00003 0.00062 0.00005 0.00885 -0.00000 -0.00007 0.00013 0.00038 0.00002 -0.00005 -0.00000 -0.00003 -0.00000 -0.00000 -0.00001 0.00000 27.58046 -20.78939 26.94994 -50.54967 29.83585 -21.90855 -9.06305 3.40763 109.12469 -9.24118 4.12658 -64.92544 84.91105 -35.46435 9.78815 -28.84691 27.60847 -8.84972 -9.00600 -2.54728 -0.19624 0.14833 0.69311 0.05893 -5.36304 0.00092 0.04361 -0.08109 0.43186 0.09096 -0.22908 -0.00289 -0.03840 -0.01859 -0.00266 -0.02632 0.00728 9.84140 -7.41817 9.61641 -18.03738 10.64617 -7.81752 -3.23392 1.21593 38.93840 -3.29748 1.47247 -23.16701 30.29837 -12.65456 3.49266 -10.29329 9.85139 -3.15780 -3.21356 -0.90893 -0.07002 0.05293 0.24732 0.02103 -1.91367 0.00033 0.01556 -0.02893 0.15410 0.03246 -0.08174 -0.00103 -0.01370 -0.00663 -0.00095 -0.00939 0.00260 9.19985 -6.93459 8.98953 -16.86156 9.95217 -7.30791 -3.02311 1.13666 36.40008 -3.08253 1.37648 -21.65679 28.32328 -11.82963 3.26498 -9.62229 9.20920 -2.95195 -3.00408 -0.84968 -0.06546 0.04948 0.23120 0.01966 -1.78892 0.00031 0.01455 -0.02705 0.14405 0.03034 -0.07641 -0.00096 -0.01281 -0.00620 -0.00089 -0.00878 0.00243 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 -0.043067 0.017850 -0.042078 0.037828 -0.046120 0.023625 0.007482 0.001856 -0.182290 -0.000530 0.002941 0.045073 -0.155692 0.008758 -0.000739 -0.026100 -0.021627 -0.004979 0.008206 -0.056586 0.001438 0.000906 -0.000007 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -923.2778704 0.791843 0. 0.751255 4.273E-9 3.175E-6 -3.5183451,2.4514818,1.0668632,1.1311399,-6.7560196,0.6838209 C01 [X(C14H17B1N1O4)] -0.2671127 0.606769 0.1026895 0.000000696 -0.000002403 0.000001414 0.000003882 0.000000413 0.000004609 -0.000000238 0.000003676 0.000005724 0.000003733 -0.000000590 0.000000799 0.000000875 0.000000778 -0.000000123 -0.000001068 -0.000000358 0.000000324 0.000000138 0.000000068 -0.000001077 0.000000305 -0.000001132 -0.000001915 -0.000001821 -0.000000416 -0.000000126 0.000000520 0.000000706 -0.000000134 0.000000851 0.000000380 -0.000000778 0.000000291 0.000001938 0.000002212 -0.000001776 0.000000391 0.000000085 0.000000438 0.000000721 0.000001036 -0.000000617 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Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 105 C1[X(C14H17BNO4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 0 0 0 0 0 0 256.96509999999995 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coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 1 1 12 1 1 12 12 1 1 1 11 1 1 14 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 0 1 1 0 0 1 1 1 3 1 1 2 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "32_2COOMe_a.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 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 8 9 9 12 12 13 13 17 17 17 19 21 21 21 21 23 23 24 24 27 28 29 29 29 33 33 33 2 6 7 3 8 4 20 5 9 6 10 11 27 12 14 13 15 16 20 18 19 20 37 22 23 24 37 25 28 26 27 33 29 30 31 32 34 35 36 1.3905 1.3976 1.0914 1.3987 1.087 1.4237 1.4258 1.4129 1.4304 1.3843 1.0927 1.0919 2.3967 1.3979 1.0906 1.3697 1.0911 1.0882 1.4008 1.2038 1.1995 1.4267 2.5309 1.099 1.5157 1.511 1.0976 1.2035 1.3284 1.1992 1.3395 1.4189 1.4232 1.0948 1.0986 1.0989 1.0958 1.0995 1.0993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 4 4 12 9 9 13 12 12 16 18 18 19 17 3 3 13 22 22 22 23 23 24 21 21 25 21 21 26 8 8 24 23 28 28 28 30 30 31 27 27 27 34 34 35 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 9 9 9 12 12 12 13 13 13 17 17 17 19 20 20 20 21 21 21 21 21 21 23 23 23 24 24 24 27 27 27 28 29 29 29 29 29 29 33 33 33 33 33 33 37 6 7 7 3 8 8 4 20 20 5 9 9 6 10 10 5 11 11 27 12 14 14 13 15 15 16 20 20 19 20 20 37 13 17 17 23 24 37 24 37 37 25 28 28 26 27 27 24 33 33 29 30 31 32 31 32 32 34 35 36 35 36 36 21 120.3665 119.2419 120.3897 121.0942 118.6432 120.2414 119.083 121.2111 119.6932 118.5143 120.1716 121.3121 121.6323 118.0934 120.274 119.304 120.4726 120.2234 133.9385 118.5734 119.796 121.63 120.7198 120.9419 118.3369 122.2442 123.1017 114.6528 120.5729 117.3091 121.9795 120.7533 117.7272 124.3136 117.809 107.8076 107.809 108.8986 114.1465 107.4759 110.5745 123.9554 111.8666 124.1283 125.5951 110.8869 123.5111 123.617 113.1243 116.4153 116.9194 105.9771 110.5594 110.4392 110.1582 110.512 109.1669 106.1575 110.6269 110.8358 110.3601 110.2349 108.6217 118.5395 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 6 6 7 7 2 2 7 7 1 1 8 8 1 3 2 2 20 20 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 2 2 4 4 14 14 9 9 15 15 12 12 16 16 18 20 18 18 19 19 17 22 22 24 24 37 37 22 22 23 23 37 37 22 23 24 21 25 21 21 26 26 8 8 8 24 24 24 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 17 17 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 24 24 24 24 27 27 27 27 27 27 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 8 8 4 4 4 4 20 20 20 20 5 5 5 5 9 9 9 9 6 6 6 6 27 27 12 12 12 12 13 13 13 13 20 20 20 20 19 19 20 20 20 20 37 23 23 23 23 23 23 24 24 24 24 24 24 37 37 37 28 28 27 27 27 27 33 33 33 33 33 33 29 29 29 3 8 3 8 5 11 5 11 4 20 4 20 27 27 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 24 33 13 15 13 15 16 20 16 20 3 17 3 17 37 37 3 13 3 13 21 25 28 25 28 25 28 26 27 26 27 26 27 19 19 19 29 29 8 33 8 33 34 35 36 34 35 36 30 31 32 -0.5729 -178.9013 178.9365 0.6081 -0.0858 179.9509 -179.5895 0.4472 0.903 -177.7988 179.2048 0.503 36.921 -141.4221 -0.5813 179.9202 178.1406 -1.358 179.695 4.2582 1.001 -174.4358 -0.0623 -179.8517 179.4303 -0.3591 0.7513 -179.5014 -178.733 1.0143 0.3989 -179.6377 -179.8162 0.1472 78.4142 -71.4453 0.201 179.7739 -179.5414 0.0315 178.9925 -0.5612 -0.5913 179.8549 -0.051 175.6884 -179.6357 -3.8963 -73.8232 110.5707 176.9023 1.4689 -7.355 177.2116 -86.3266 -90.2561 87.2689 150.0059 -32.4692 26.9882 -155.4869 -9.1543 169.9147 110.583 -70.348 -128.0983 50.9707 156.6695 40.1391 -85.0492 -178.634 -1.1141 29.2039 178.1655 -151.7041 -2.7425 -27.5916 92.1503 -147.2978 -179.7589 -60.017 60.5349 177.9307 -62.7137 58.2165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00045 0.00101 0.00138 0.00198 0.00206 0.00297 0.00521 0.00703 0.00855 0.01108 0.01224 0.01402 0.01408 0.01492 0.01694 0.01771 0.01842 0.01971 0.02148 0.02178 0.02310 0.02386 0.02493 0.02537 0.02583 0.02689 0.02889 0.02922 0.03318 0.03851 0.04332 0.04679 0.06000 0.06084 0.06272 0.06326 0.06700 0.08190 0.08338 0.09727 0.10647 0.10905 0.11135 0.11755 0.11823 0.12098 0.12246 0.12511 0.13356 0.13531 0.16784 0.17676 0.18177 0.18642 0.18729 0.18781 0.18956 0.19058 0.19170 0.19392 0.19862 0.20086 0.21638 0.21916 0.23792 0.24510 0.24656 0.25730 0.27137 0.27712 0.30164 0.31233 0.33382 0.33864 0.34345 0.34562 0.34606 0.34804 0.34911 0.35564 0.35639 0.35825 0.36318 0.36353 0.36584 0.36707 0.36821 0.36969 0.37291 0.37626 0.37804 0.39243 0.39598 0.40056 0.42079 0.44077 0.44568 0.46211 0.48723 0.49595 0.51368 0.52311 0.52997 0.93294 0.95833 Angle between quadratic step and forces= 81.55 degrees. 1 2 0.00032613 0.00000006 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.62767 2.64109 2.06253 2.64313 2.05405 2.69031 2.69445 2.66992 2.70307 2.61591 2.06488 2.06338 4.52914 2.64169 2.06093 2.58839 2.06180 2.05644 2.64714 2.27491 2.26674 2.69599 4.78266 2.07675 2.86431 2.85535 2.07415 2.27435 2.51033 2.26611 2.53127 2.68124 2.68953 2.06891 2.07607 2.07655 2.07082 2.07784 2.07737 2.10079 2.08116 2.10120 2.11349 2.07071 2.09861 2.07839 2.11553 2.08904 2.06847 2.09739 2.11730 2.12288 2.06112 2.09918 2.08225 2.10264 2.09830 2.33767 2.06950 2.09084 2.12284 2.10696 2.11084 2.06537 2.13356 2.14853 2.00107 2.10439 2.04743 2.12894 2.10754 2.05473 2.16968 2.05615 1.88160 1.88162 1.90064 1.99223 1.87581 1.92989 2.16343 1.95244 2.16645 2.19205 1.93534 2.15568 2.15752 1.97439 2.03183 2.04063 1.84965 1.92963 1.92753 1.92262 1.92880 1.90532 1.85280 1.93080 1.93445 1.92615 1.92396 1.89581 2.06890 -0.01000 -3.12242 3.12303 0.01061 -0.00150 3.14074 -3.13443 0.00781 0.01576 -3.10318 3.12771 0.00878 0.64439 -2.46828 -0.01015 3.14020 3.10914 -0.02370 3.13627 0.07432 0.01747 -3.04448 -0.00109 -3.13900 3.13165 -0.00627 0.01311 -3.13289 -3.11948 0.01770 0.00696 -3.13527 -3.13839 0.00257 1.36859 -1.24696 0.00351 3.13765 -3.13359 0.00055 3.12401 -0.00980 -0.01032 3.13906 -0.00089 3.06634 -3.13524 -0.06800 -1.28846 1.92982 3.08753 0.02564 -0.12837 3.09293 -1.50668 -1.57527 1.52313 2.61810 -0.56669 0.47103 -2.71376 -0.15977 2.96557 1.93004 -1.22780 -2.23574 0.88961 2.73440 0.70056 -1.48439 -3.11775 -0.01945 0.50970 3.10957 -2.64774 -0.04787 -0.48157 1.60833 -2.57083 -3.13738 -1.04749 1.05653 3.10548 -1.09456 1.01607 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 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 -0.00002 0.00000 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 -0.00001 -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 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00003 0.00001 0.00016 0.00009 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00000 0.00013 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00004 0.00002 0.00023 0.00021 -0.00002 -0.00005 -0.00001 -0.00004 0.00014 0.00016 0.00013 0.00015 0.00001 0.00000 0.00004 0.00004 -0.00006 -0.00002 -0.00009 -0.00006 0.00000 -0.00000 0.00001 0.00000 0.00025 -0.00028 0.00006 0.00008 0.00003 0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00013 -0.00015 -0.00010 -0.00012 -0.00010 -0.00014 -0.00003 -0.00001 0.00001 0.00003 0.00022 0.00013 0.00021 0.00007 0.00015 0.00014 0.00022 0.00023 0.00025 0.00029 0.00031 0.00023 0.00025 -0.00024 -0.00026 -0.00022 -0.00011 -0.00003 -0.00057 -0.00000 -0.00054 0.00002 -0.00024 -0.00027 -0.00027 -0.00077 -0.00080 -0.00080 0.00004 0.00004 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00020 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-0.00009 -0.00006 0.00000 -0.00000 0.00001 0.00000 0.00025 -0.00028 0.00006 0.00008 0.00003 0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00013 -0.00015 -0.00010 -0.00012 -0.00010 -0.00014 -0.00003 -0.00001 0.00001 0.00003 0.00022 0.00013 0.00021 0.00007 0.00015 0.00014 0.00022 0.00023 0.00025 0.00029 0.00031 0.00023 0.00025 -0.00024 -0.00026 -0.00022 -0.00011 -0.00003 -0.00057 -0.00000 -0.00054 0.00002 -0.00024 -0.00027 -0.00027 -0.00077 -0.00080 -0.00080 0.00004 0.00004 0.00004 2.62767 2.64109 2.06253 2.64313 2.05405 2.69031 2.69446 2.66992 2.70308 2.61591 2.06488 2.06338 4.52934 2.64169 2.06093 2.58839 2.06180 2.05644 2.64715 2.27491 2.26674 2.69598 4.78233 2.07675 2.86430 2.85534 2.07415 2.27434 2.51036 2.26610 2.53126 2.68123 2.68952 2.06891 2.07607 2.07655 2.07082 2.07785 2.07736 2.10079 2.08117 2.10119 2.11349 2.07072 2.09861 2.07839 2.11553 2.08904 2.06847 2.09739 2.11729 2.12288 2.06112 2.09918 2.08225 2.10264 2.09830 2.33729 2.06950 2.09083 2.12285 2.10696 2.11084 2.06537 2.13356 2.14853 2.00107 2.10439 2.04743 2.12895 2.10767 2.05472 2.16969 2.05615 1.88163 1.88165 1.90064 1.99223 1.87578 1.92985 2.16344 1.95243 2.16645 2.19206 1.93532 2.15569 2.15768 1.97449 2.03184 2.04061 1.84965 1.92963 1.92753 1.92262 1.92879 1.90532 1.85280 1.93079 1.93446 1.92612 1.92398 1.89580 2.06904 -0.01000 -3.12244 3.12305 0.01061 -0.00150 3.14074 -3.13445 0.00778 0.01578 -3.10317 3.12775 0.00880 0.64462 -2.46807 -0.01017 3.14015 3.10913 -0.02374 3.13641 0.07448 0.01760 -3.04433 -0.00108 -3.13900 3.13169 -0.00623 0.01306 -3.13291 -3.11957 0.01765 0.00696 -3.13527 -3.13838 0.00257 1.36883 -1.24723 0.00357 3.13772 -3.13356 0.00059 3.12401 -0.00976 -0.01034 3.13908 -0.00102 3.06620 -3.13533 -0.06812 -1.28856 1.92968 3.08750 0.02563 -0.12836 3.09296 -1.50647 -1.57513 1.52334 2.61817 -0.56654 0.47117 -2.71354 -0.15954 2.96583 1.93033 -1.22749 -2.23551 0.88986 2.73416 0.70030 -1.48461 -3.11786 -0.01947 0.50914 3.10957 -2.64828 -0.04784 -0.48180 1.60805 -2.57111 -3.13815 -1.04830 1.05573 3.10552 -1.09452 1.01611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.001624 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.376149e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 8 9 9 12 12 13 13 17 17 17 19 21 21 21 21 23 23 24 24 27 28 29 29 29 33 33 33 2 6 7 3 8 4 20 5 9 6 10 11 27 12 14 13 15 16 20 18 19 20 37 22 23 24 37 25 28 26 27 33 29 30 31 32 34 35 36 1.3905 1.3976 1.0914 1.3987 1.087 1.4237 1.4258 1.4129 1.4304 1.3843 1.0927 1.0919 2.3967 1.3979 1.0906 1.3697 1.0911 1.0882 1.4008 1.2038 1.1995 1.4267 2.5309 1.099 1.5157 1.511 1.0976 1.2035 1.3284 1.1992 1.3395 1.4189 1.4232 1.0948 1.0986 1.0989 1.0958 1.0995 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 4 4 12 9 9 13 12 12 16 18 18 19 17 3 3 13 22 22 22 23 23 24 21 21 25 21 21 26 8 8 24 23 28 28 28 30 30 31 27 27 27 34 34 35 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 9 9 9 12 12 12 13 13 13 17 17 17 19 20 20 20 21 21 21 21 21 21 23 23 23 24 24 24 27 27 27 28 29 29 29 29 29 29 33 33 33 33 33 33 37 6 7 7 3 8 8 4 20 20 5 9 9 6 10 10 5 11 11 27 12 14 14 13 15 15 16 20 20 19 20 20 37 13 17 17 23 24 37 24 37 37 25 28 28 26 27 27 24 33 33 29 30 31 32 31 32 32 34 35 36 35 36 36 21 120.3665 119.2419 120.3897 121.0942 118.6432 120.2414 119.083 121.2111 119.6932 118.5143 120.1716 121.3121 121.6323 118.0934 120.274 119.304 120.4726 120.2234 133.9385 118.5734 119.796 121.63 120.7198 120.9419 118.3369 122.2442 123.1017 114.6528 120.5729 117.3091 121.9795 120.7533 117.7272 124.3136 117.809 107.8076 107.809 108.8986 114.1465 107.4759 110.5745 123.9554 111.8666 124.1283 125.5951 110.8869 123.5111 123.617 113.1243 116.4153 116.9194 105.9771 110.5594 110.4392 110.1582 110.512 109.1669 106.1575 110.6269 110.8358 110.3601 110.2349 108.6217 118.5395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 7 7 2 2 7 7 1 1 8 8 1 3 2 2 20 20 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 2 2 4 4 14 14 9 9 15 15 12 12 16 16 18 20 18 18 19 19 17 22 22 24 24 37 37 22 22 23 23 37 37 22 23 24 21 25 21 21 26 26 8 8 8 24 24 24 23 23 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 17 17 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 24 24 24 24 27 27 27 27 27 27 28 28 2 2 2 2 6 6 6 6 3 3 3 3 8 8 4 4 4 4 20 20 20 20 5 5 5 5 9 9 9 9 6 6 6 6 27 27 12 12 12 12 13 13 13 13 20 20 20 20 19 19 20 20 20 20 37 23 23 23 23 23 23 24 24 24 24 24 24 37 37 37 28 28 27 27 27 27 33 33 33 33 33 33 29 29 3 8 3 8 5 11 5 11 4 20 4 20 27 27 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 24 33 13 15 13 15 16 20 16 20 3 17 3 17 37 37 3 13 3 13 21 25 28 25 28 25 28 26 27 26 27 26 27 19 19 19 29 29 8 33 8 33 34 35 36 34 35 36 30 31 -0.5729 -178.9013 178.9365 0.6081 -0.0858 179.9509 -179.5895 0.4472 0.903 -177.7988 179.2048 0.503 36.921 -141.4221 -0.5813 179.9202 178.1406 -1.358 179.695 4.2582 1.001 -174.4358 -0.0623 -179.8517 179.4303 -0.3591 0.7513 -179.5014 -178.733 1.0143 0.3989 -179.6377 -179.8162 0.1472 78.4142 -71.4453 0.201 179.7739 -179.5414 0.0315 178.9925 -0.5612 -0.5913 179.8549 -0.051 175.6884 -179.6357 -3.8963 -73.8232 110.5707 176.9023 1.4689 -7.355 177.2116 -86.3266 -90.2561 87.2689 150.0059 -32.4692 26.9882 -155.4869 -9.1543 169.9147 110.583 -70.348 -128.0983 50.9707 156.6695 40.1391 -85.0492 -178.634 -1.1141 29.2039 178.1655 -151.7041 -2.7425 -27.5916 92.1503 -147.2978 -179.7589 -60.017 60.5349 177.9307 -62.7137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 385 A 365 A 365 619 385 73 72 1577.7235856236 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0301742215 0.000000 1.390504 0.000000 2.428715 1.398682 0.000000 2.809380 2.432875 1.423652 0.000000 2.400698 2.778081 2.437903 1.412859 0.000000 1.397603 2.419021 2.819416 2.442108 1.384280 0.000000 1.091445 2.146510 3.409375 3.900722 3.393977 2.165154 0.000000 2.136348 1.086956 2.160827 3.424293 3.864643 3.393908 2.444731 0.000000 4.239770 3.743332 2.473823 1.430405 2.478470 3.751066 5.331086 4.629941 0.000000 3.396506 3.870687 3.420885 2.155025 1.092688 2.152973 4.305033 4.957310 2.683250 0.000000 2.166406 3.410021 3.911300 3.429609 2.151779 1.091894 2.503482 4.293815 4.628818 2.484775 0.000000 5.059475 4.213057 2.814574 2.431666 3.735593 4.873575 6.120919 4.863106 1.397923 4.071509 5.844505 0.000000 4.847555 3.713261 2.419473 2.782884 4.195368 5.047719 5.814153 4.087885 2.405530 4.818358 6.111703 1.369715 0.000000 4.874525 4.617660 3.458998 2.187652 2.719187 4.099713 5.951193 5.578224 1.090596 2.463327 4.791857 2.177764 3.400324 0.000000 6.131934 5.303559 3.904921 3.433723 4.641294 5.861500 7.200393 5.930953 2.170951 4.799623 6.784948 1.091056 2.117831 2.530864 0.000000 5.788694 4.558339 3.377651 3.869856 5.281777 6.095858 6.698134 4.739275 3.406228 5.897848 7.169699 2.156583 1.088222 4.321562 2.468530 0.000000 4.344856 2.956235 2.522260 3.799318 4.957064 5.186270 4.974755 2.625455 4.270159 5.911816 6.254318 3.703712 2.421216 5.360257 4.537889 2.536162 0.000000 5.541442 4.154112 3.576387 4.708917 5.973886 6.327879 6.175564 3.802274 4.887659 6.859438 7.406857 4.006163 2.638082 5.950465 4.609693 2.225380 1.203831 0.000000 4.017561 2.704424 2.873621 4.287612 5.207445 5.113785 4.405792 1.964599 5.058447 6.251864 6.111018 4.723906 3.530217 6.135480 5.636726 3.733289 1.199508 2.087335 0.000000 3.736531 2.460933 1.425841 2.463911 3.743527 4.244857 4.605564 2.699604 2.849013 4.614812 5.336658 2.436001 1.400809 3.939592 3.404312 2.101950 1.426655 2.249545 2.299307 0.000000 4.761275 4.061746 4.693627 5.849927 6.340855 5.884562 4.719459 3.366050 6.791370 7.332841 6.613482 6.726076 5.766679 7.732103 7.633071 6.034760 3.914558 4.524510 3.203804 4.640224 0.000000 5.747271 5.104457 5.657170 6.745569 7.231453 6.801532 5.678468 4.457324 7.606336 8.176518 7.483438 7.488316 6.541764 8.516942 8.330389 6.723558 4.777891 5.218024 4.166485 5.530821 1.098971 0.000000 4.065748 3.354014 3.701828 4.668379 5.193250 4.947038 4.313233 3.038023 5.521904 6.113780 5.733881 5.531735 4.750495 6.404756 6.424399 5.155886 3.441220 4.157238 3.122020 3.754891 1.515730 2.126973 0.000000 4.429194 4.081424 5.089484 6.208711 6.419433 5.655985 4.047399 3.330655 7.362971 7.426084 6.211444 7.518681 6.640024 8.258063 8.513472 7.050361 4.745910 5.546415 3.801886 5.361554 1.510986 2.122862 2.540524 0.000000 4.426265 3.472395 3.353215 4.279352 5.082553 5.154094 4.919583 3.297224 4.866400 5.953095 6.060946 4.647355 3.818799 5.782944 5.450850 4.117102 2.806334 3.338206 2.908746 3.056042 2.404948 2.910593 1.203536 3.627094 0.000000 5.228088 5.104197 6.169217 7.198863 7.261955 6.385126 4.682627 4.424496 8.385077 8.218514 6.785640 8.614786 7.787652 9.227520 9.608211 8.211675 5.939873 6.714953 4.996180 6.524297 2.414616 2.551175 3.437354 1.199171 4.592537 0.000000 3.573938 3.246699 4.430841 5.595372 5.764389 4.920291 3.118662 2.396718 6.840504 6.813959 5.498254 7.067053 6.203419 7.746558 8.111547 6.693584 4.291183 5.236745 3.236897 4.831294 2.349570 3.262415 3.019876 1.339488 3.929683 2.237383 0.000000 3.649636 3.400902 3.917722 4.597452 4.769426 4.355591 3.798675 3.354194 5.579335 5.603857 4.960271 5.896922 5.377372 6.315579 6.821889 5.973402 4.416670 5.277205 4.087517 4.396174 2.358383 2.828107 1.328412 2.731709 2.237671 3.342739 3.199421 0.000000 3.647070 3.562123 3.717481 3.960698 4.028368 3.887146 4.067867 3.921146 4.786650 4.676384 4.454331 5.271360 5.069790 5.354781 6.126496 5.787695 4.786934 5.638560 4.767243 4.352454 3.687306 4.112107 2.345681 4.123287 2.662104 4.706453 4.398935 1.423239 0.000000 3.831354 4.121418 4.440650 4.494596 4.216420 3.885702 4.089888 4.547642 5.386854 4.729592 4.187744 6.066566 6.001257 5.806089 6.916664 6.786685 5.770130 6.680818 5.662450 5.273199 4.374203 4.733877 3.226898 4.510362 3.722928 4.873690 4.791580 2.020404 1.094819 0.000000 2.959197 2.806534 2.751965 2.864318 3.006659 3.061843 3.628945 3.398086 3.734688 3.705517 3.783603 4.319192 4.219764 4.330328 5.224890 5.053080 4.225211 5.147187 4.343524 3.536738 4.074320 4.705297 2.674752 4.500651 2.707717 5.258574 4.466705 2.081043 1.098606 1.798485 0.000000 4.643850 4.388446 4.278426 4.452330 4.703933 4.800124 5.137300 4.714485 4.993424 5.242474 5.394414 5.300054 5.131506 5.518351 6.016135 5.726621 5.057460 5.720475 5.209346 4.649469 4.039456 4.254143 2.641744 4.765087 2.634436 5.325200 5.208563 2.079763 1.098864 1.802565 1.790852 0.000000 3.821757 3.926291 5.272297 6.298076 6.200235 5.119028 3.008777 3.229304 7.647281 7.198363 5.462701 8.042119 7.281288 8.474527 9.117384 7.853818 5.476304 6.474261 4.404673 5.889009 3.672950 4.456386 4.313576 2.344859 5.270166 2.647206 1.418851 4.197619 5.285587 5.435170 5.335355 6.213962 0.000000 3.498962 3.637531 4.996905 5.995462 5.877731 4.794083 2.691463 2.992728 7.354330 6.873147 5.145848 7.781553 7.056595 8.168448 8.861082 7.663210 5.343557 6.380662 4.300376 5.668513 4.365343 5.270600 4.840040 3.233158 5.641229 3.712230 2.019736 4.779999 5.709352 5.893734 5.550431 6.681735 1.095830 0.000000 3.716078 4.148543 5.508696 6.348652 6.039274 4.848488 2.777521 3.692695 7.735857 6.956259 5.010777 8.283925 7.665670 8.468593 9.365033 8.332690 6.088771 7.145296 5.118124 6.311377 4.032365 4.720151 4.466045 2.652231 5.509964 2.664092 2.078780 4.017139 4.986055 4.919260 5.129127 5.967876 1.099546 1.802297 0.000000 4.916961 4.952356 6.266251 7.351916 7.295664 6.215011 4.090497 4.158572 8.678480 8.297255 6.529088 8.998230 8.154261 9.533195 10.061019 8.641230 6.177544 7.072145 5.034360 6.758552 4.057749 4.673953 4.988087 2.658921 5.975051 2.641231 2.081144 4.972375 6.172108 6.318696 6.316290 7.039469 1.099296 1.800721 1.785887 0.000000 5.049239 4.115191 4.635079 5.927063 6.597376 6.237737 5.082647 3.271875 6.787184 7.628773 7.063720 6.543834 5.429688 7.800085 7.419216 5.552127 3.308899 3.767715 2.530873 4.313010 1.097592 1.787127 2.121639 2.157180 2.562844 3.158428 2.576747 3.231217 4.435620 5.236835 4.620024 4.742231 3.947968 4.462201 4.552286 4.258731 0.000000 C14H17BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.96509999999995 AuxInfo=1/0/N:6,1,12,5,9,2,13,4,3,17,20;29,33,21,23,24,25,26,28,27/E:;(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3C3HHC3HHC3C3HHHBHHNCHC3C3O1O1OOCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s9;s12;s9;s12;s13;;s17;s17;s3s13s17;;s21;s21;s21;s23;s24;s24;s23;s28;s29;s29;s29;s27;s33;s33;s33;s21;/rC:-.2435,2.1771,-.4071;-.446,.8787,-.8617;-1.6543,.2129,-.6315;-2.6958,.8899,.064;-2.4627,2.2108,.508;-1.2555,2.8499,.2831;.7175,2.6617,-.5884;.3664,.3753,-1.3795;-3.9416,.2317,.3107;-3.2659,2.723,1.0432;-1.0981,3.8692,.6415;-4.101,-1.0851,-.1307;-3.0846,-1.7327,-.7817;-4.7382,.7589,.8369;-5.0336,-1.625,.0401;-3.176,-2.7624,-1.1215;-.8366,-1.9419,-1.6562;-1.1215,-3.0826,-1.9144;.2318,-1.4943,-1.9677;-1.848,-1.1345,-1.0558;2.598,-1.5964,.1899;3.2381,-2.2272,.8224;1.3182,-1.3213,.954;3.3822,-.3559,-.1695;.3362,-2.0143,.8923;4.4391,-.038,.2993;2.7481,.3534,-1.1125;1.4299,-.2551,1.7386;.2968,.0839,2.5302;.5943,.9533,3.1255;-.5589,.3384,1.89;.021,-.7547,3.1845;3.3646,1.5679,-1.5101;2.7114,2.0059,-2.2732;3.4637,2.2505,-.6538;4.3643,1.3807,-1.9272;2.328,-2.1574,-.7141; 0.5692434 0.2444886 0.2182621 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 384 384 384 384 384 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -923.277870371809 -923.277870372 1 0.7918 9.141974223438e+02 -5.304667203817e+03 1.889498499699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572557920 LenY= 1572409254 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7918 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11160 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.24D-14 1.00D-09 XBig12= 2.10D+02 5.26D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.24D-14 1.00D-09 XBig12= 2.66D+01 7.57D-01. 111 vectors produced by pass 2 Test12= 4.24D-14 1.00D-09 XBig12= 7.85D-01 1.55D-01. 111 vectors produced by pass 3 Test12= 4.24D-14 1.00D-09 XBig12= 1.46D-02 2.00D-02. 111 vectors produced by pass 4 Test12= 4.24D-14 1.00D-09 XBig12= 1.72D-04 1.16D-03. 111 vectors produced by pass 5 Test12= 4.24D-14 1.00D-09 XBig12= 1.58D-06 8.22D-05. 110 vectors produced by pass 6 Test12= 4.24D-14 1.00D-09 XBig12= 1.16D-08 7.93D-06. 65 vectors produced by pass 7 Test12= 4.24D-14 1.00D-09 XBig12= 9.57D-11 8.13D-07. 12 vectors produced by pass 8 Test12= 4.24D-14 1.00D-09 XBig12= 8.31D-13 5.64D-08. 3 vectors produced by pass 9 Test12= 4.24D-14 1.00D-09 XBig12= 8.70D-15 8.05D-09. 1 vectors produced by pass 10 Test12= 4.24D-14 1.00D-09 XBig12= 9.71D-17 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 857 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.204 11.193 199.780 -21.886 27.970 129.679 223.878 17.301 222.044 -21.660 31.908 152.174 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 C C C C C C H H C H H C C H H H B H H N C H C C O O O O C H H H C H H H H 13 13 13 13 13 13 1 1 13 1 1 13 13 1 1 1 11 1 1 14 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.02453 -0.01849 0.02397 -0.04497 0.02654 -0.01949 -0.00203 0.00076 0.09707 -0.00207 0.00092 -0.05775 0.07553 -0.00793 0.00219 -0.00645 0.01925 -0.00198 -0.00201 -0.00788 -0.00017 0.00003 0.00062 0.00005 0.00885 -0.00000 -0.00007 0.00013 0.00038 0.00002 -0.00005 -0.00000 -0.00003 -0.00000 -0.00000 -0.00001 0.00000 27.58046 -20.78936 26.94988 -50.54966 29.83583 -21.90854 -9.06305 3.40762 109.12468 -9.24118 4.12658 -64.92539 84.91094 -35.46435 9.78813 -28.84689 27.60828 -8.84967 -9.00594 -2.54717 -0.19624 0.14834 0.69312 0.05893 -5.36300 0.00092 0.04361 -0.08110 0.43185 0.09097 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-0.000094 -0.000007 -0.000020 0.000060 -0.3952 0.7792 0.4865 0.8499 0.5111 -0.1281 0.3484 -0.3629 0.8642 -0.0758 -0.0673 0.143 -10.166 -9.027 19.193 -3.627 -3.221 6.849 -3.391 -3.011 6.402 1 C 13 0.3574 -0.3512 0.8654 0.6656 -0.5542 -0.4998 0.6552 0.7546 0.0357 -0.0581 0.0241 0.034 -7.797 3.238 4.559 -2.782 1.156 1.627 -2.601 1.08 1.521 2 C 13 0.6573 -0.5661 -0.4975 0.6607 0.7504 0.019 0.3626 -0.3412 0.8673 -0.0713 -0.0677 0.139 -9.565 -9.085 18.649 -3.413 -3.242 6.654 -3.19 -3.03 6.221 3 C 13 0.3546 -0.3516 0.8664 -0.3854 0.7893 0.478 0.8519 0.5034 -0.1444 -0.1111 0.0499 0.0611 -14.902 6.697 8.205 -5.318 2.39 2.928 -4.971 2.234 2.737 4 C 13 0.8738 -0.2115 -0.4379 0.3392 0.9103 0.2372 0.3484 -0.3558 0.8672 -0.0725 -0.0702 0.1427 -9.731 -9.422 19.154 -3.472 -3.362 6.835 -3.246 -3.143 6.389 5 C 13 0.3524 -0.3575 0.8648 -0.079 0.9095 0.4082 0.9325 0.2122 -0.2923 -0.0679 0.0313 0.0367 -9.116 4.198 4.918 -3.253 1.498 1.755 -3.041 1.4 1.64 6 C 13 -0.3151 0.8217 0.4748 0.3496 -0.3647 0.863 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -923.2778704 0.791843 0. 0.751255 2.416E-9 3.172E-6 0.2960155 0.3160276 -922.9618427 -922.9608985 -923.0333295 -3.5183324,2.4514776,1.0668548,1.131144,-6.7560155,0.683822 C01 [X(C14H17B1N1O4)] -0.2671116 0.606769 0.1026905 0.0001831 0.0190463 -0.0594599 0.0059243 -0.2697269 -0.0605011 -0.056667 -0.0570064 -0.1372203 -0.0612265 0.0738783 -0.009794 0.0045966 -0.0095935 0.0415885 -0.0523328 0.0280854 -0.1084059 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AuxInfo=1/0/N:6,1,12,5,9,2,13,4,3,17,20;29,33,21,23,24,25,26,28,27/E:;(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3C3HHC3HHC3C3HHHBHHNCHC3C3O1O1OOCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s9;s12;s9;s12;s13;;s17;s17;s3s13s17;;s21;s21;s21;s23;s24;s24;s23;s28;s29;s29;s29;s27;s33;s33;s33;s21;/rC:-.2435,2.1771,-.4071;-.446,.8787,-.8618;-1.6543,.2129,-.6315;-2.6958,.8899,.064;-2.4627,2.2108,.508;-1.2556,2.8499,.2831;.7175,2.6617,-.5884;.3664,.3753,-1.3795;-3.9416,.2317,.3107;-3.2659,2.723,1.0432;-1.0982,3.8692,.6415;-4.101,-1.0851,-.1307;-3.0846,-1.7327,-.7817;-4.7382,.7589,.8369;-5.0336,-1.625,.0401;-3.176,-2.7624,-1.1215;-.8366,-1.9418,-1.6562;-1.1215,-3.0826,-1.9144;.2318,-1.4943,-1.9677;-1.848,-1.1345,-1.0558;2.598,-1.5964,.1899;3.2381,-2.2272,.8224;1.3182,-1.3213,.954;3.3822,-.3558,-.1695;.3362,-2.0142,.8923;4.4391,-.038,.2993;2.7481,.3535,-1.1125;1.4299,-.2551,1.7386;.2968,.0839,2.5302;.5943,.9533,3.1255;-.5589,.3384,1.89;.021,-.7547,3.1845;3.3646,1.568,-1.5101;2.7114,2.0059,-2.2732;3.4636,2.2505,-.6538;4.3643,1.3808,-1.9272;2.328,-2.1574,-.7141; Gaussian 16 5-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C14H17BNO4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.96509999999995 AuxInfo=1/0/N:6,1,12,5,9,2,13,4,3,17,20;29,33,21,23,24,25,26,28,27/E:;(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3C3HHC3HHC3C3HHHBHHNCHC3C3O1O1OOCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s9;s12;s9;s12;s13;;s17;s17;s3s13s17;;s21;s21;s21;s23;s24;s24;s23;s28;s29;s29;s29;s27;s33;s33;s33;s21;/rC:-.2435,2.1771,-.4071;-.446,.8787,-.8618;-1.6543,.2129,-.6315;-2.6958,.8899,.064;-2.4627,2.2108,.508;-1.2556,2.8499,.2831;.7175,2.6617,-.5884;.3664,.3753,-1.3795;-3.9416,.2317,.3107;-3.2659,2.723,1.0432;-1.0982,3.8692,.6415;-4.101,-1.0851,-.1307;-3.0846,-1.7327,-.7817;-4.7382,.7589,.8369;-5.0336,-1.625,.0401;-3.176,-2.7624,-1.1215;-.8366,-1.9418,-1.6562;-1.1215,-3.0826,-1.9144;.2318,-1.4943,-1.9677;-1.848,-1.1345,-1.0558;2.598,-1.5964,.1899;3.2381,-2.2272,.8224;1.3182,-1.3213,.954;3.3822,-.3558,-.1695;.3362,-2.0142,.8923;4.4391,-.038,.2993;2.7481,.3535,-1.1125;1.4299,-.2551,1.7386;.2968,.0839,2.5302;.5943,.9533,3.1255;-.5589,.3384,1.89;.021,-.7547,3.1845;3.3646,1.568,-1.5101;2.7114,2.0059,-2.2732;3.4636,2.2505,-.6538;4.3643,1.3808,-1.9272;2.328,-2.1574,-.7141; chk=32_2COOMe_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 1 1 12 1 1 12 12 1 1 1 11 1 1 14 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 0 1 1 0 0 1 1 1 3 1 1 2 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "32_2COOMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 975 A 858 A 858 1309 975 73 72 1577.7235856236 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0301742215 0.000000 1.390504 0.000000 2.428715 1.398682 0.000000 2.809380 2.432875 1.423652 0.000000 2.400698 2.778081 2.437903 1.412859 0.000000 1.397603 2.419021 2.819416 2.442108 1.384280 0.000000 1.091445 2.146510 3.409375 3.900722 3.393977 2.165154 0.000000 2.136348 1.086956 2.160827 3.424293 3.864643 3.393908 2.444731 0.000000 4.239770 3.743332 2.473823 1.430405 2.478470 3.751066 5.331086 4.629941 0.000000 3.396506 3.870687 3.420885 2.155025 1.092688 2.152973 4.305033 4.957310 2.683250 0.000000 2.166406 3.410021 3.911300 3.429609 2.151779 1.091894 2.503482 4.293815 4.628818 2.484775 0.000000 5.059475 4.213057 2.814574 2.431666 3.735593 4.873575 6.120919 4.863106 1.397923 4.071509 5.844505 0.000000 4.847555 3.713261 2.419473 2.782884 4.195368 5.047719 5.814153 4.087885 2.405530 4.818358 6.111703 1.369715 0.000000 4.874525 4.617660 3.458998 2.187652 2.719187 4.099713 5.951193 5.578224 1.090596 2.463327 4.791857 2.177764 3.400324 0.000000 6.131934 5.303559 3.904921 3.433723 4.641294 5.861500 7.200393 5.930953 2.170951 4.799623 6.784948 1.091056 2.117831 2.530864 0.000000 5.788694 4.558339 3.377651 3.869856 5.281777 6.095858 6.698134 4.739275 3.406228 5.897848 7.169699 2.156583 1.088222 4.321562 2.468530 0.000000 4.344856 2.956235 2.522260 3.799318 4.957064 5.186270 4.974755 2.625455 4.270159 5.911816 6.254318 3.703712 2.421216 5.360257 4.537889 2.536162 0.000000 5.541442 4.154112 3.576387 4.708917 5.973886 6.327879 6.175564 3.802274 4.887659 6.859438 7.406857 4.006163 2.638082 5.950465 4.609693 2.225380 1.203831 0.000000 4.017561 2.704424 2.873621 4.287612 5.207445 5.113785 4.405792 1.964599 5.058447 6.251864 6.111018 4.723906 3.530217 6.135480 5.636726 3.733289 1.199508 2.087335 0.000000 3.736531 2.460933 1.425841 2.463911 3.743527 4.244857 4.605564 2.699604 2.849013 4.614812 5.336658 2.436001 1.400809 3.939592 3.404312 2.101950 1.426655 2.249545 2.299307 0.000000 4.761275 4.061746 4.693627 5.849927 6.340855 5.884562 4.719459 3.366050 6.791370 7.332841 6.613482 6.726076 5.766679 7.732103 7.633071 6.034760 3.914558 4.524510 3.203804 4.640224 0.000000 5.747271 5.104457 5.657170 6.745569 7.231453 6.801532 5.678468 4.457324 7.606336 8.176518 7.483438 7.488316 6.541764 8.516942 8.330389 6.723558 4.777891 5.218024 4.166485 5.530821 1.098971 0.000000 4.065748 3.354014 3.701828 4.668379 5.193250 4.947038 4.313233 3.038023 5.521904 6.113780 5.733881 5.531735 4.750495 6.404756 6.424399 5.155886 3.441220 4.157238 3.122020 3.754891 1.515730 2.126973 0.000000 4.429194 4.081424 5.089484 6.208711 6.419433 5.655985 4.047399 3.330655 7.362971 7.426084 6.211444 7.518681 6.640024 8.258063 8.513472 7.050361 4.745910 5.546415 3.801886 5.361554 1.510986 2.122862 2.540524 0.000000 4.426265 3.472395 3.353215 4.279352 5.082553 5.154094 4.919583 3.297224 4.866400 5.953095 6.060946 4.647355 3.818799 5.782944 5.450850 4.117102 2.806334 3.338206 2.908746 3.056042 2.404948 2.910593 1.203536 3.627094 0.000000 5.228088 5.104197 6.169217 7.198863 7.261955 6.385126 4.682627 4.424496 8.385077 8.218514 6.785640 8.614786 7.787652 9.227520 9.608211 8.211675 5.939873 6.714953 4.996180 6.524297 2.414616 2.551175 3.437354 1.199171 4.592537 0.000000 3.573938 3.246699 4.430841 5.595372 5.764389 4.920291 3.118662 2.396718 6.840504 6.813959 5.498254 7.067053 6.203419 7.746558 8.111547 6.693584 4.291183 5.236745 3.236897 4.831294 2.349570 3.262415 3.019876 1.339488 3.929683 2.237383 0.000000 3.649636 3.400902 3.917722 4.597452 4.769426 4.355591 3.798675 3.354194 5.579335 5.603857 4.960271 5.896922 5.377372 6.315579 6.821889 5.973402 4.416670 5.277205 4.087517 4.396174 2.358383 2.828107 1.328412 2.731709 2.237671 3.342739 3.199421 0.000000 3.647070 3.562123 3.717481 3.960698 4.028368 3.887146 4.067867 3.921146 4.786650 4.676384 4.454331 5.271360 5.069790 5.354781 6.126496 5.787695 4.786934 5.638560 4.767243 4.352454 3.687306 4.112107 2.345681 4.123287 2.662104 4.706453 4.398935 1.423239 0.000000 3.831354 4.121418 4.440650 4.494596 4.216420 3.885702 4.089888 4.547642 5.386854 4.729592 4.187744 6.066566 6.001257 5.806089 6.916664 6.786685 5.770130 6.680818 5.662450 5.273199 4.374203 4.733877 3.226898 4.510362 3.722928 4.873690 4.791580 2.020404 1.094819 0.000000 2.959197 2.806534 2.751965 2.864318 3.006659 3.061843 3.628945 3.398086 3.734688 3.705517 3.783603 4.319192 4.219764 4.330328 5.224890 5.053080 4.225211 5.147187 4.343524 3.536738 4.074320 4.705297 2.674752 4.500651 2.707717 5.258574 4.466705 2.081043 1.098606 1.798485 0.000000 4.643850 4.388446 4.278426 4.452330 4.703933 4.800124 5.137300 4.714485 4.993424 5.242474 5.394414 5.300054 5.131506 5.518351 6.016135 5.726621 5.057460 5.720475 5.209346 4.649469 4.039456 4.254143 2.641744 4.765087 2.634436 5.325200 5.208563 2.079763 1.098864 1.802565 1.790852 0.000000 3.821757 3.926291 5.272297 6.298076 6.200235 5.119028 3.008777 3.229304 7.647281 7.198363 5.462701 8.042119 7.281288 8.474527 9.117384 7.853818 5.476304 6.474261 4.404673 5.889009 3.672950 4.456386 4.313576 2.344859 5.270166 2.647206 1.418851 4.197619 5.285587 5.435170 5.335355 6.213962 0.000000 3.498962 3.637531 4.996905 5.995462 5.877731 4.794083 2.691463 2.992728 7.354330 6.873147 5.145848 7.781553 7.056595 8.168448 8.861082 7.663210 5.343557 6.380662 4.300376 5.668513 4.365343 5.270600 4.840040 3.233158 5.641229 3.712230 2.019736 4.779999 5.709352 5.893734 5.550431 6.681735 1.095830 0.000000 3.716078 4.148543 5.508696 6.348652 6.039274 4.848488 2.777521 3.692695 7.735857 6.956259 5.010777 8.283925 7.665670 8.468593 9.365033 8.332690 6.088771 7.145296 5.118124 6.311377 4.032365 4.720151 4.466045 2.652231 5.509964 2.664092 2.078780 4.017139 4.986055 4.919260 5.129127 5.967876 1.099546 1.802297 0.000000 4.916961 4.952356 6.266251 7.351916 7.295664 6.215011 4.090497 4.158572 8.678480 8.297255 6.529088 8.998230 8.154261 9.533195 10.061019 8.641230 6.177544 7.072145 5.034360 6.758552 4.057749 4.673953 4.988087 2.658921 5.975051 2.641231 2.081144 4.972375 6.172108 6.318696 6.316290 7.039469 1.099296 1.800721 1.785887 0.000000 5.049239 4.115191 4.635079 5.927063 6.597376 6.237737 5.082647 3.271875 6.787184 7.628773 7.063720 6.543834 5.429688 7.800085 7.419216 5.552127 3.308899 3.767715 2.530873 4.313010 1.097592 1.787127 2.121639 2.157180 2.562844 3.158428 2.576747 3.231217 4.435620 5.236835 4.620024 4.742231 3.947968 4.462201 4.552286 4.258731 0.000000 C14H17BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.96509999999995 AuxInfo=1/0/N:6,1,12,5,9,2,13,4,3,17,20;29,33,21,23,24,25,26,28,27/E:;(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3C3HHC3HHC3C3HHHBHHNCHC3C3O1O1OOCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s9;s12;s9;s12;s13;;s17;s17;s3s13s17;;s21;s21;s21;s23;s24;s24;s23;s28;s29;s29;s29;s27;s33;s33;s33;s21;/rC:-.2435,2.1771,-.4071;-.446,.8787,-.8617;-1.6543,.2129,-.6315;-2.6958,.8899,.064;-2.4627,2.2108,.508;-1.2555,2.8499,.2831;.7175,2.6617,-.5884;.3664,.3753,-1.3795;-3.9416,.2317,.3107;-3.2659,2.723,1.0432;-1.0981,3.8692,.6415;-4.101,-1.0851,-.1307;-3.0846,-1.7327,-.7817;-4.7382,.7589,.8369;-5.0336,-1.625,.0401;-3.176,-2.7624,-1.1215;-.8366,-1.9419,-1.6562;-1.1215,-3.0826,-1.9144;.2318,-1.4943,-1.9677;-1.848,-1.1345,-1.0558;2.598,-1.5964,.1899;3.2381,-2.2272,.8224;1.3182,-1.3213,.954;3.3822,-.3559,-.1695;.3362,-2.0143,.8923;4.4391,-.038,.2993;2.7481,.3534,-1.1125;1.4299,-.2551,1.7386;.2968,.0839,2.5302;.5943,.9533,3.1255;-.5589,.3384,1.89;.021,-.7547,3.1845;3.3646,1.5679,-1.5101;2.7114,2.0059,-2.2732;3.4637,2.2505,-.6538;4.3643,1.3807,-1.9272;2.328,-2.1574,-.7141; 0.5692434 0.2444886 0.2182621 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 968 968 968 968 968 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -923.823314201781 -923.938094237304 -0.114780035523 -924.292357040605 -0.354262803301 -924.293102012771 -0.000744972166 -924.293160863652 -0.000058850880 -924.293183446994 -0.000022583342 -924.293184285165 -0.000000838171 -924.293184526414 -0.000000241248 -924.293184572281 -0.000000045868 -924.293184592864 -0.000000020583 -924.293184604203 -0.000000011339 -924.293184609398 -0.000000005195 -924.293184611193 -0.000000001795 -924.293184611660 -0.000000000467 -924.293184611842 -0.000000000183 -924.293184611922 -0.000000000080 -924.293184612 16 0.7906 9.196261772673e+02 -5.311953814869e+03 1.890341041587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570941856 LenY= 1569990256 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7906 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 C C C C C C H H C H H C C H H H B H H N C H C C O O O O C H H H C H H H H 13 13 13 13 13 13 1 1 13 1 1 13 13 1 1 1 11 1 1 14 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.00875 -0.00983 0.00819 -0.02578 0.00989 -0.00998 -0.00201 0.00075 0.03397 -0.00200 0.00088 -0.03188 0.02474 -0.00783 0.00208 -0.00640 0.00695 -0.00211 -0.00218 -0.01056 -0.00013 0.00004 0.00026 0.00005 0.00686 -0.00000 -0.00003 0.00014 0.00026 0.00001 -0.00006 -0.00001 -0.00003 -0.00000 -0.00000 -0.00001 0.00000 9.83240 -11.05383 9.21014 -28.98219 11.12200 -11.21895 -8.97233 3.34287 38.19238 -8.94933 3.91526 -35.84222 27.81016 -34.99552 9.28616 -28.62511 9.96265 -9.41221 -9.75583 -3.41178 -0.14129 0.16627 0.28793 0.05535 -4.15970 0.00083 0.01932 -0.08753 0.28827 0.06624 -0.28891 -0.02682 -0.02813 -0.01663 -0.00575 -0.02963 0.00139 3.50845 -3.94428 3.28641 -10.34157 3.96861 -4.00320 -3.20155 1.19282 13.62799 -3.19334 1.39706 -12.78940 9.92336 -12.48727 3.31353 -10.21415 3.55492 -3.35851 -3.48112 -1.21741 -0.05042 0.05933 0.10274 0.01975 -1.48428 0.00030 0.00689 -0.03123 0.10286 0.02363 -0.10309 -0.00957 -0.01004 -0.00594 -0.00205 -0.01057 0.00050 3.27974 -3.68716 3.07217 -9.66742 3.70990 -3.74224 -2.99285 1.11506 12.73961 -2.98517 1.30599 -11.95568 9.27647 -11.67325 3.09753 -9.54831 3.32318 -3.13958 -3.25420 -1.13805 -0.04713 0.05546 0.09604 0.01846 -1.38753 0.00028 0.00644 -0.02920 0.09616 0.02209 -0.09637 -0.00895 -0.00938 -0.00555 -0.00192 -0.00988 0.00046 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 -0.044787 0.018101 -0.043455 0.038514 -0.047200 0.023733 0.007173 0.001939 -0.189379 -0.000501 0.002856 0.045576 -0.159860 0.007826 -0.000437 -0.026477 -0.023002 -0.004869 0.007921 -0.060521 0.001430 0.000902 -0.000139 0.001102 -0.000083 0.000761 0.001060 -0.000129 0.000670 0.000139 0.000757 0.000059 0.000859 0.000770 0.000942 0.000588 0.001988 -0.045852 0.019558 -0.046197 0.033252 -0.044228 0.019259 -0.005164 0.001907 -0.200988 0.000554 -0.001306 0.063397 -0.163493 -0.017504 0.003828 0.028482 -0.034730 0.006747 -0.006863 -0.063324 -0.000645 -0.000454 -0.000958 -0.000459 0.001304 -0.000396 -0.000342 0.001048 -0.001409 -0.000704 -0.001650 -0.000904 -0.000404 -0.000389 -0.000378 -0.000271 -0.000918 0.090639 -0.037659 0.089652 -0.071766 0.091428 -0.042992 -0.002009 -0.003846 0.390367 -0.000053 -0.001549 -0.108974 0.323353 0.009678 -0.003391 -0.002005 0.057732 -0.001878 -0.001058 0.123845 -0.000786 -0.000447 0.001097 -0.000642 -0.001221 -0.000365 -0.000717 -0.000920 0.000739 0.000566 0.000894 0.000845 -0.000455 -0.000381 -0.000564 -0.000317 -0.001071 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 -0.024908 0.015199 -0.024969 0.025435 -0.026634 0.013796 0.006764 0.005037 -0.114429 -0.005955 0.000102 0.019713 -0.083256 -0.032359 -0.004233 0.000898 -0.014336 -0.001887 0.001967 -0.030247 -0.000287 -0.000363 -0.000742 0.000056 0.000071 0.000063 0.000228 0.000159 -0.000013 0.000283 0.000355 -0.000173 0.000296 0.000382 0.000386 0.000186 -0.000576 0.066951 -0.025696 0.068324 -0.051640 0.066546 -0.031914 -0.000011 -0.000457 0.276798 -0.003344 -0.002194 -0.078546 0.227377 -0.015291 -0.004320 0.010435 0.030719 0.000092 -0.004090 0.085568 0.000450 0.000396 0.002169 0.000087 0.001941 0.000100 -0.000182 0.000634 0.002408 0.001179 0.002898 0.001364 -0.000322 -0.000645 -0.000131 -0.000228 0.000135 -0.071262 0.025602 -0.063932 0.048819 -0.067206 0.030721 -0.004941 0.000206 -0.267972 0.003708 0.000443 0.080463 -0.205308 0.005826 0.006026 0.010284 -0.024106 0.004260 -0.002423 -0.078650 0.000060 -0.000061 -0.002781 0.000039 0.006407 -0.000054 0.000087 -0.001234 -0.000099 0.000239 0.000348 -0.000205 0.000006 -0.000091 -0.000005 -0.000018 0.000060 -0.4098 0.7702 0.4887 0.8432 0.5242 -0.1191 0.3479 -0.3633 0.8643 -0.0778 -0.0697 0.1475 -10.442 -9.357 19.799 -3.726 -3.339 7.065 -3.483 -3.121 6.604 1 C 13 0.3587 -0.3522 0.8644 0.6549 -0.5649 -0.5019 0.6651 0.7462 0.0281 -0.0588 0.0247 0.0341 -7.884 3.312 4.572 -2.813 1.182 1.631 -2.63 1.105 1.525 2 C 13 0.6784 -0.5417 -0.4963 0.6388 0.7686 0.0344 0.3628 -0.3404 0.8674 -0.0735 -0.0698 0.1433 -9.864 -9.368 19.232 -3.52 -3.343 6.863 -3.29 -3.125 6.415 3 C 13 0.3549 -0.3515 0.8663 -0.3832 0.7905 0.4778 0.8528 0.5015 -0.1458 -0.1127 0.0504 0.0623 -15.128 6.767 8.361 -5.398 2.415 2.983 -5.046 2.257 2.789 4 C 13 0.897 -0.1422 -0.4185 0.2722 0.9237 0.2696 0.3483 -0.3557 0.8673 -0.074 -0.0717 0.1457 -9.934 -9.62 19.553 -3.545 -3.433 6.977 -3.314 -3.209 6.522 5 C 13 0.3521 -0.3574 0.865 -0.1113 0.9017 0.4179 0.9293 0.2434 -0.2777 -0.0687 0.0318 0.0369 -9.216 4.267 4.949 -3.288 1.522 1.766 -3.074 1.423 1.651 6 C 13 -0.3132 0.823 0.4739 0.3486 -0.3645 0.8635 0.8834 0.4356 -0.1727 -0.0106 1.0E-4 0.0105 -5.647 0.039 5.608 -2.015 0.014 2.001 -1.884 0.013 1.871 7 H 1 0.3193 -0.2997 0.899 -0.6292 0.6424 0.4376 0.7087 0.7054 -0.0165 -0.0041 -0.0029 0.007 -2.175 -1.54 3.715 -0.776 -0.549 1.326 -0.726 -0.514 1.239 8 H 1 0.6036 0.7946 0.0655 0.7153 -0.5034 -0.4847 0.3522 -0.3394 0.8722 -0.31 -0.2964 0.6064 -41.598 -39.776 81.374 -14.843 -14.193 29.036 -13.876 -13.268 27.143 9 C 13 0.7349 0.6781 -0.0095 0.3388 -0.3549 0.8713 -0.5875 0.6436 0.4906 -0.006 -0.0029 0.0088 -3.176 -1.528 4.704 -1.133 -0.545 1.678 -1.059 -0.51 1.569 10 H 1 0.3574 -0.3255 0.8754 0.1375 0.9454 0.2953 0.9238 -0.0148 -0.3827 -0.0026 -0.0012 0.0038 -1.393 -0.615 2.008 -0.497 -0.22 0.716 -0.465 -0.205 0.67 11 H 1 0.3488 -0.3309 0.8768 0.8646 0.4746 -0.1648 -0.3617 0.8156 0.4517 -0.1706 0.0714 0.0992 -22.891 9.577 13.314 -8.168 3.417 4.751 -7.636 3.195 4.441 12 C 13 0.9368 0.1321 -0.3241 -0.012 0.9376 0.3475 0.3497 -0.3216 0.8799 -0.2503 -0.2385 0.4888 -33.582 -32.006 65.588 -11.983 -11.421 23.403 -11.202 -10.676 21.878 13 C 13 0.5772 0.8124 0.0825 0.3534 -0.3396 0.8717 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3.46146 3.46737 3.47709 3.48035 3.48531 3.49209 3.50008 3.50587 3.51709 3.51978 3.52130 3.53617 3.54312 3.54776 3.55101 3.55584 3.55942 3.56467 3.57606 3.58317 3.58708 3.59446 3.60312 3.60931 3.61584 3.61911 3.63550 3.64500 3.65112 3.66005 3.67243 3.67469 3.67929 3.69471 3.69955 3.70754 3.71587 3.72059 3.74172 3.74256 3.75045 3.75685 3.76872 3.77214 3.77444 3.78626 3.79660 3.81108 3.82419 3.82439 3.83986 3.84870 3.85039 3.85898 3.86821 3.87324 3.87940 3.90083 3.90194 3.90654 3.91009 3.91950 3.93101 3.93501 3.93993 3.94149 3.95184 3.95588 3.97444 3.97814 3.99849 4.00150 4.00306 4.00983 4.01811 4.02063 4.03300 4.04078 4.04438 4.05667 4.06852 4.07150 4.07877 4.08316 4.09797 4.09962 4.10369 4.11184 4.12740 4.14219 4.14645 4.15354 4.16147 4.16451 4.17776 4.19012 4.19460 4.20589 4.21067 4.21962 4.22912 4.24082 4.24907 4.25718 4.26843 4.27640 4.28129 4.28705 4.30181 4.31086 4.31320 4.31883 4.32394 4.33187 4.33562 4.34530 4.35587 4.36219 4.36955 4.37706 4.38851 4.39460 4.40427 4.40709 4.42342 4.43453 4.43626 4.45180 4.46179 4.48789 4.49697 4.50998 4.51682 4.53159 4.54310 4.54772 4.55727 4.56373 4.58137 4.59830 4.61068 4.61726 4.62677 4.63508 4.64232 4.65675 4.66369 4.67846 4.68275 4.69632 4.70170 4.70720 4.73023 4.73321 4.74007 4.74714 4.75415 4.77192 4.77358 4.78549 4.81140 4.81192 4.85465 4.86171 4.87482 4.88088 4.89402 4.89756 4.92373 4.93783 4.94243 4.95771 4.96337 4.97418 4.98610 5.00318 5.00987 5.02106 5.03523 5.04322 5.05573 5.07486 5.08205 5.08868 5.09880 5.11225 5.11659 5.14261 5.16306 5.18070 5.18525 5.19258 5.20405 5.22614 5.22924 5.23399 5.24428 5.25829 5.26284 5.27189 5.27776 5.28790 5.29435 5.29959 5.30030 5.31224 5.32047 5.33333 5.34476 5.35225 5.36669 5.38814 5.40142 5.40642 5.42667 5.43726 5.44524 5.45246 5.46408 5.46745 5.49023 5.51110 5.54262 5.55449 5.56737 5.58366 5.59589 5.60025 5.61226 5.62130 5.63447 5.64090 5.66287 5.66657 5.66932 5.68783 5.70507 5.70855 5.72517 5.74096 5.76967 5.80119 5.80839 5.84443 5.91757 5.93155 5.95236 5.99913 6.02008 6.04449 6.06212 6.11172 6.15810 6.17002 6.17108 6.21633 6.26287 6.26624 6.27935 6.30324 6.32318 6.36211 6.37433 6.39282 6.47094 6.51883 6.53645 6.56937 6.57667 6.63612 6.67472 6.80773 6.82565 6.84243 6.85671 6.90629 6.91437 6.96277 7.01331 7.02842 7.04444 7.07796 7.15497 7.16583 7.25694 7.29015 7.46412 7.48395 7.52176 7.60562 16.15291 22.92995 23.19069 23.20266 23.27756 23.32890 23.35144 23.37668 23.42298 23.48686 23.55290 23.69938 23.71450 23.72819 24.12372 33.08528 44.03067 44.12623 44.36633 44.39178 2-A. -0.7633 1.4744 0.1050 1.6636 -120.8385 -112.2085 -114.4327 1.1184 -9.1855 1.3172 -5.0119 3.6180 1.3939 1.1184 -9.1855 1.3172 -53.5494 19.9565 30.7288 27.7705 -11.9808 -12.2787 28.9046 4.8659 7.6491 -19.9559 -4792.8320 -1659.9422 -950.0318 51.7119 -205.5144 13.1098 2.0365 -20.3029 -39.5156 -923.0680 -927.4418 -450.6637 -9.1193 -18.3439 9.0397 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-07-05T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-924.2931846 S2=0.790591 S2-1=0. 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