Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 27-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 67 68 341 (5D, 7F) def2SVP 96 96 C1[X(C14H15BNO3)] C1[X(C14H15BNO3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 240.9656999999999 0 2 AuxInfo=1/0/N:3,2,4,27,29,33,31,1,5,18,12,6,19;13,23,16,20,21,22/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHBC3HHC3HC3O1C3O1OCHHHC3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;;s18;s16;s20;s20;s22;s23;s23;s23;s18;s27;s18;s29;s12s29;s31;s12s27;s33;/rC:-2.0845,-.6521,-.6826;-3.3686,-1.1404,-.6232;-4.4039,-.3561,-.0968;-4.0709,.9264,.3619;-2.7768,1.3822,.2759;-1.7582,.6164,-.2494;-5.4262,-.7302,-.0401;-1.2513,-1.2603,-1.0276;-3.5553,-2.1543,-.9798;-4.8284,1.5888,.7831;-2.5011,2.3842,.5966;-.3668,1.1042,-.3097;.1928,-.4438,1.9278;-.6534,-1.0123,1.5392;-.0172,.3798,2.6125;1.448,-.799,1.646;2.3083,-.2645,2.0543;2.3646,2.1063,-.5123;3.5194,2.5038,-.5631;1.8074,-1.8905,.7122;2.934,-2.2515,.4928;.7368,-2.4457,.1099;1.021,-3.4735,-.8218;1.6415,-3.0926,-1.6466;1.5563,-4.3052,-.3418;.0538,-3.8207,-1.2045;1.9126,.9629,-1.3382;2.6802,.5605,-2.0067;1.3733,2.769,.3674;1.7732,3.6174,.9321;.0895,2.3554,.4783;-.546,2.9068,1.1815;.6562,.4663,-1.281;.4211,-.3646,-1.9555; /usr/local/CompChem/Gaussian/g16/g16 Output=16_adduct_COOMe.log chk=16_adduct_COOMe.chk Mem=8000MB NProc=8 #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 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 12 16 12 16 16 12 1 1 1 12 1 12 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 0 0 0 0 0 0 1 1 1 0 1 0 1 0 1 0 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 (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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 12 12 13 13 13 16 16 18 18 18 20 20 22 23 23 23 27 27 29 29 31 33 2 6 8 14 3 9 4 7 5 10 6 11 12 14 14 22 31 33 14 15 16 17 20 19 27 29 21 22 23 24 25 26 28 33 30 31 32 34 1.3751 1.3796 1.0877 2.6673 1.4015 1.0909 1.4021 1.0901 1.3747 1.0909 1.3784 1.0876 1.4756 2.6594 2.6472 2.5791 1.5474 1.5482 1.0909 1.0914 1.3346 1.092 1.4808 1.2224 1.4812 1.4818 1.2032 1.3481 1.4161 1.1002 1.0995 1.0965 1.0945 1.3523 1.0948 1.3533 1.0966 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 12 1 14 6 6 31 14 14 15 1 6 6 8 13 13 17 19 19 27 16 16 21 8 8 20 22 22 22 24 24 25 18 18 28 18 18 30 12 12 29 12 12 27 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 12 12 12 13 13 13 14 14 14 14 16 16 16 18 18 18 20 20 20 22 22 22 23 23 23 23 23 23 27 27 27 29 29 29 31 31 31 33 33 33 6 8 14 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 14 14 22 22 31 33 33 15 16 16 13 8 13 13 17 20 20 27 29 29 21 22 22 20 23 23 24 25 26 25 26 26 28 33 33 30 31 31 29 32 32 27 34 34 122.2669 122.0373 114.655 115.6257 120.4853 118.4067 121.1007 117.3423 121.3455 121.311 120.4248 121.118 118.4534 122.3605 121.7103 115.9105 117.1097 120.9456 121.9141 113.0116 80.6918 135.0359 56.0321 121.64 120.824 117.2437 117.8715 121.0374 120.9444 129.9803 46.4796 104.0436 124.7092 122.1244 123.8925 113.913 121.0681 120.7521 118.1754 124.2918 113.1112 122.5945 128.318 101.4248 115.6866 110.8076 111.0708 106.4044 108.3312 110.2112 110.0189 114.2314 122.9152 122.8507 114.1039 123.1307 122.761 119.024 124.2089 116.6538 119.2866 123.8454 116.8547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 8 8 14 14 2 2 8 8 2 6 2 1 1 9 9 2 2 7 7 3 3 10 10 4 4 4 11 11 11 1 1 5 5 14 14 5 5 12 12 22 22 1 1 14 14 6 6 33 33 6 6 31 31 15 15 15 16 16 16 14 14 15 15 13 13 17 17 19 19 29 29 19 19 27 27 16 16 21 21 8 8 8 20 20 20 18 18 28 28 18 18 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 27 27 27 27 29 29 29 29 2 2 2 2 2 2 6 6 6 6 8 8 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 22 22 22 22 31 31 31 31 33 33 33 33 14 14 14 14 14 14 16 16 16 16 20 20 20 20 27 27 27 27 29 29 29 29 22 22 22 22 23 23 23 23 23 23 33 33 33 33 31 31 31 31 3 9 3 9 3 9 5 12 5 12 22 22 13 4 7 4 7 5 10 5 10 6 11 6 11 1 12 14 1 12 14 31 33 31 33 31 33 8 13 8 13 6 13 20 23 20 23 29 32 29 32 27 34 27 34 1 6 8 1 6 8 17 20 17 20 21 22 21 22 28 33 28 33 30 31 30 31 8 23 8 23 24 25 26 24 25 26 12 34 12 34 12 32 12 32 -0.7457 -179.773 176.077 -2.9503 86.1494 -92.8779 1.1364 179.1633 -175.8766 2.1503 -105.7172 71.3033 -153.9995 -0.1944 -179.7991 178.8064 -0.7982 0.699 179.9834 -179.6963 -0.4118 -0.2977 178.0648 -179.6009 -1.2384 -0.6132 -178.6196 -85.3242 -179.0645 2.9291 96.2245 -164.4172 21.9653 13.5137 -160.1037 -97.8691 88.5134 141.7112 -93.4054 -97.4648 27.4186 148.6542 73.1735 -68.6024 155.0678 -62.0716 161.5986 -178.9355 5.0695 -5.0995 178.9055 178.1151 -0.5141 4.2259 -174.4034 91.4472 74.1967 120.5491 -92.9136 -110.1641 -63.8117 -177.7632 5.4687 -2.2582 -179.0262 -176.9428 3.6154 6.0511 -173.3907 -2.7008 177.8894 176.5436 -2.8662 0.4181 -178.8407 -178.8288 1.9124 47.1057 178.4249 -132.3469 -1.0277 82.1377 -157.3997 -37.6737 -60.9089 59.5537 179.2798 -0.3145 178.4094 -179.6739 -0.95 2.0843 178.3788 -177.1112 -0.8167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 360 A 341 A 580 360 1369.5589119361 34 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 78 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00104 0.00131 0.00265 0.00601 0.00790 0.00933 0.01043 0.01146 0.01260 0.01459 0.01546 0.01583 0.01756 0.01828 0.01863 0.01945 0.02007 0.02061 0.02137 0.02168 0.02212 0.02239 0.02272 0.02339 0.02409 0.02478 0.02629 0.02918 0.03986 0.04454 0.04565 0.06255 0.07796 0.08158 0.08419 0.12948 0.13885 0.15176 0.15352 0.15633 0.15974 0.15999 0.16005 0.16009 0.16031 0.16086 0.16092 0.16150 0.16244 0.16585 0.17386 0.20101 0.20560 0.21304 0.21654 0.22094 0.22457 0.23410 0.25007 0.26023 0.27325 0.27941 0.31872 0.32060 0.33414 0.33706 0.33788 0.33828 0.33995 0.34091 0.34161 0.34182 0.34275 0.34356 0.34568 0.34702 0.34715 0.34718 0.34805 0.35174 0.35480 0.39172 0.42302 0.43144 0.43758 0.44764 0.45963 0.47169 0.50273 0.51355 0.52854 0.53828 0.63459 0.92407 1.04225 -2.83414088e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.59801 2.60191 2.05344 5.90390 2.64876 2.06128 2.64673 2.06009 2.59949 2.06139 2.60164 2.05453 2.78926 5.96391 6.82906 5.59446 2.91761 2.91844 2.06572 2.06431 2.52078 2.06398 2.80871 2.31111 2.79719 2.79459 2.27309 2.53857 2.67913 2.07682 2.07822 2.07207 2.06905 2.56010 2.06820 2.56088 2.07114 2.07209 2.13700 2.12328 1.44245 2.02257 2.10159 2.06740 2.11412 2.04756 2.11762 2.11801 2.10074 2.11493 2.06750 2.13776 2.12259 2.02262 2.04166 2.11744 2.12243 1.42493 1.89748 1.66450 0.74947 2.11897 2.11657 2.04692 2.05544 2.11539 2.11235 1.99595 0.61453 1.55804 2.05412 2.13017 2.17453 1.97794 2.10941 2.11318 2.06049 2.15913 1.97369 2.15020 2.18939 1.55193 2.02080 1.93074 1.93344 1.85435 1.89723 1.92869 1.91946 1.99245 2.14769 2.14297 1.99292 2.14851 2.14169 2.08013 2.16768 2.03302 2.08094 2.16684 2.03495 -0.00932 -3.13902 3.10323 -0.02647 1.23828 -1.89142 0.01251 3.09330 -3.10161 -0.02082 -1.89728 1.21708 -2.33094 0.00173 -3.13888 3.13110 -0.00950 0.00201 3.13726 -3.14058 -0.00533 0.00158 3.12029 -3.13384 -0.01513 -0.00862 -3.08923 -1.22375 -3.12856 0.07402 1.93950 -2.81588 0.28381 0.26209 -2.92141 -1.33701 1.76267 2.57551 -1.16819 -1.60227 0.93722 1.97588 1.28191 -1.07155 3.09333 -1.41408 2.75080 3.03767 -0.02747 -0.06362 -3.12876 -3.06267 0.11281 0.03867 -3.06902 1.90067 1.83913 2.21685 -1.23783 -1.29937 -0.92164 -3.13805 -0.03470 0.00674 3.11009 -3.00433 0.11853 0.10197 -3.05836 -0.02529 3.12925 3.10084 -0.02780 -0.02655 3.12688 3.13054 0.00079 1.28907 -3.09958 -1.87115 0.02339 1.22564 -2.95243 -0.86820 -1.03317 1.07195 -3.12701 0.00582 3.11604 -3.12172 -0.01150 0.04435 3.11532 -3.08441 -0.01344 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00006 0.00005 0.00009 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00036 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00004 0.00006 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00002 0.00002 0.00001 0.00001 0.00005 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00013 0.00005 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00007 -0.00007 -0.00004 -0.00004 0.00002 0.00005 0.00006 0.00009 -0.00001 -0.00004 0.00009 0.00002 0.00003 0.00001 0.00003 0.00002 0.00000 -0.00000 -0.00001 -0.00003 -0.00006 -0.00002 -0.00005 0.00001 -0.00001 0.00004 0.00004 0.00002 0.00007 0.00011 0.00008 0.00014 0.00011 0.00014 0.00011 0.00001 0.00009 0.00002 0.00010 -0.00006 0.00002 0.00004 -0.00004 -0.00002 -0.00011 -0.00005 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00005 0.00002 0.00000 0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00009 0.00011 0.00007 0.00008 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00015 0.00000 0.00017 0.00063 0.00061 0.00060 0.00045 0.00043 0.00041 0.00001 0.00004 -0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00001 2.59801 2.60190 2.05344 5.90390 2.64876 2.06128 2.64672 2.06009 2.59949 2.06139 2.60164 2.05453 2.78927 5.96392 6.82904 5.59410 2.91761 2.91842 2.06572 2.06430 2.52078 2.06399 2.80871 2.31112 2.79718 2.79458 2.27309 2.53859 2.67914 2.07681 2.07823 2.07208 2.06905 2.56011 2.06820 2.56089 2.07114 2.07209 2.13699 2.12327 1.44243 2.02259 2.10160 2.06740 2.11412 2.04755 2.11762 2.11802 2.10073 2.11494 2.06749 2.13777 2.12257 2.02263 2.04166 2.11742 2.12245 1.42490 1.89754 1.66447 0.74945 2.11896 2.11656 2.04694 2.05549 2.11533 2.11237 1.99597 0.61454 1.55805 2.05416 2.13019 2.17451 1.97793 2.10940 2.11317 2.06050 2.15912 1.97369 2.15021 2.18952 1.55198 2.02079 1.93075 1.93344 1.85436 1.89722 1.92871 1.91944 1.99245 2.14769 2.14297 1.99293 2.14851 2.14169 2.08012 2.16770 2.03301 2.08092 2.16684 2.03496 -0.00936 -3.13905 3.10315 -0.02654 1.23823 -1.89146 0.01253 3.09335 -3.10155 -0.02073 -1.89728 1.21703 -2.33086 0.00174 -3.13884 3.13111 -0.00948 0.00202 3.13726 -3.14058 -0.00534 0.00155 3.12023 -3.13386 -0.01518 -0.00861 -3.08924 -1.22372 -3.12851 0.07404 1.93956 -2.81576 0.28389 0.26223 -2.92130 -1.33687 1.76278 2.57551 -1.16810 -1.60225 0.93732 1.97582 1.28193 -1.07150 3.09329 -1.41410 2.75069 3.03763 -0.02748 -0.06363 -3.12874 -3.06264 0.11282 0.03868 -3.06905 1.90068 1.83918 2.21687 -1.23783 -1.29933 -0.92164 -3.13803 -0.03471 0.00674 3.11006 -3.00423 0.11864 0.10204 -3.05828 -0.02530 3.12923 3.10085 -0.02781 -0.02654 3.12689 3.13053 0.00078 1.28906 -3.09943 -1.87115 0.02356 1.22628 -2.95181 -0.86760 -1.03272 1.07238 -3.12659 0.00583 3.11608 -3.12173 -0.01148 0.04437 3.11530 -3.08439 -0.01346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.001003 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.479918e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 12 12 13 13 13 16 16 18 18 18 20 20 22 23 23 23 27 27 29 29 31 33 2 6 8 14 3 9 4 7 5 10 6 11 12 14 14 22 31 33 14 15 16 17 20 19 27 29 21 22 23 24 25 26 28 33 30 31 32 34 1.3748 1.3769 1.0866 3.1242 1.4017 1.0908 1.4006 1.0902 1.3756 1.0908 1.3767 1.0872 1.476 3.156 3.6138 2.9605 1.5439 1.5444 1.0931 1.0924 1.3339 1.0922 1.4863 1.223 1.4802 1.4788 1.2029 1.3434 1.4177 1.099 1.0997 1.0965 1.0949 1.3547 1.0944 1.3552 1.096 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 12 1 14 6 6 31 14 14 15 1 6 6 8 13 13 17 19 19 27 16 16 21 8 8 20 22 22 22 24 24 25 18 18 28 18 18 30 12 12 29 12 12 27 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 12 12 12 13 13 13 14 14 14 14 16 16 16 18 18 18 20 20 20 22 22 22 23 23 23 23 23 23 27 27 27 29 29 29 31 31 31 33 33 33 6 8 14 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 14 14 22 22 31 33 33 15 16 16 13 8 13 13 17 20 20 27 29 29 21 22 22 20 23 23 24 25 26 25 26 26 28 33 33 30 31 31 29 32 32 27 34 34 122.441 121.6551 82.6465 115.8846 120.4125 118.4536 121.1303 117.3163 121.3307 121.353 120.3633 121.1767 118.459 122.4849 121.6154 115.8877 116.9785 121.3203 121.6065 81.6426 108.7173 95.3688 42.9417 121.4083 121.2706 117.2798 117.7682 121.203 121.0286 114.3594 35.2102 89.269 117.6922 122.0495 124.5912 113.3274 120.8603 121.0761 118.0575 123.709 113.0842 123.1976 125.443 88.9189 115.7831 110.6233 110.7782 106.2462 108.7034 110.5058 109.9767 114.159 123.0538 122.7829 114.1861 123.1006 122.7097 119.1827 124.1989 116.4833 119.229 124.1507 116.5938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 6 6 8 8 14 14 2 2 8 8 2 6 2 1 1 9 9 2 2 7 7 3 3 10 10 4 4 4 11 11 11 1 1 5 5 14 14 5 5 12 12 22 22 1 1 14 14 6 6 33 33 6 6 31 31 15 15 15 16 16 16 14 14 15 15 13 13 17 17 19 19 29 29 19 19 27 27 16 16 21 21 8 8 8 20 20 20 18 18 28 28 18 18 30 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 27 27 27 27 29 29 29 2 2 2 2 2 2 6 6 6 6 8 8 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 22 22 22 22 31 31 31 31 33 33 33 33 14 14 14 14 14 14 16 16 16 16 20 20 20 20 27 27 27 27 29 29 29 29 22 22 22 22 23 23 23 23 23 23 33 33 33 33 31 31 31 3 9 3 9 3 9 5 12 5 12 22 22 13 4 7 4 7 5 10 5 10 6 11 6 11 1 12 14 1 12 14 31 33 31 33 31 33 8 13 8 13 6 13 20 23 20 23 29 32 29 32 27 34 27 34 1 6 8 1 6 8 17 20 17 20 21 22 21 22 28 33 28 33 30 31 30 31 8 23 8 23 24 25 26 24 25 26 12 34 12 34 12 32 12 -0.5342 -179.8526 177.8019 -1.5165 70.948 -108.3705 0.7167 177.2331 -177.7091 -1.1926 -108.7059 69.7333 -133.5531 0.099 -179.8444 179.3989 -0.5445 0.1149 179.7515 -179.9417 -0.3051 0.0904 178.7794 -179.5559 -0.8669 -0.494 -176.9998 -70.116 -179.2531 4.2411 111.1249 -161.3379 16.2608 15.0167 -167.3845 -76.6051 100.9936 147.5656 -66.9325 -91.8031 53.6988 113.2097 73.4481 -61.3952 177.2347 -81.0207 157.6093 174.0459 -1.5741 -3.6449 -179.2649 -175.4783 6.4638 2.2159 -175.842 108.9001 105.3742 127.0161 -70.9224 -74.4483 -52.8064 -179.7973 -1.9883 0.386 178.195 -172.1352 6.7911 5.8426 -175.2312 -1.4489 179.2931 177.6651 -1.5929 -1.5212 179.157 179.3668 0.045 73.8584 -177.5927 -107.209 1.3399 70.2242 -169.1615 -49.7441 -59.1961 61.4182 -179.1644 0.3333 178.536 -178.8614 -0.6588 2.5412 178.4944 -176.7235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0276445838 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 0 240.9656999999999 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-3.2512 -6.7392 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 0 240.9656999999999 AuxInfo=1/0/N:3,2,4,27,29,33,31,1,5,18,12,6,19;13,23,16,20,21,22/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHBC3HHC3HC3O1C3O1OCHHHC3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;;s18;s16;s20;s20;s22;s23;s23;s23;s18;s27;s18;s29;s12s29;s31;s12s27;s33;/rC:-2.0314,-.6496,-1.0061;-3.2731,-1.1587,-.7077;-4.0977,-.5164,.2263;-3.6031,.6484,.8265;-2.3562,1.1256,.4953;-1.5452,.4999,-.4246;-5.0838,-.9084,.4759;-1.3617,-1.15,-1.7002;-3.5922,-2.0755,-1.2053;-4.1934,1.2007,1.5588;-1.9602,2.0382,.934;-.1848,.9917,-.7176;-.8298,-.9269,2.4942;-1.3705,-1.6506,1.8787;-1.3702,-.455,3.318;.4461,-.6261,2.2471;1.0004,.0922,2.855;2.5773,1.808,-1.1873;3.7379,2.1414,-1.3806;1.2667,-1.2466,1.1744;2.4495,-1.0662,1.05;.5565,-2.0515,.3668;1.294,-2.7156,-.6456;1.7936,-1.9884,-1.3009;2.056,-3.3746,-.2045;.5685,-3.3098,-1.2139;1.8875,.8854,-2.1169;2.4968,.571,-2.9706;1.8158,2.3288,-.0315;2.3893,2.9958,.6195;.5239,2,.2124;.0724,2.4287,1.1144;.6085,.4761,-1.9382;.1942,-.1888,-2.7054; 0.000000 1.374807 0.000000 2.409514 1.401665 0.000000 2.740987 2.393346 1.400587 0.000000 2.347563 2.739777 2.408663 1.375592 0.000000 1.376872 2.411790 2.823368 2.412860 1.376731 0.000000 3.402994 2.177653 1.090152 2.176912 3.402605 3.913519 0.000000 1.086631 2.153806 3.405638 3.826489 3.314766 2.093529 4.318367 0.000000 2.123412 1.090784 2.176081 3.398139 3.829736 3.381120 2.532455 2.465137 0.000000 3.831001 3.398662 2.175641 1.090840 2.124217 3.382018 2.532514 4.915873 4.328379 0.000000 3.315609 3.826143 3.405276 2.154593 1.087211 2.093906 4.318475 4.178728 4.915517 2.465606 0.000000 2.487419 3.763308 4.298389 3.766534 2.490775 1.476015 5.388454 2.633900 4.610440 4.614663 2.641027 0.000000 3.711182 4.034343 3.998909 3.599163 3.246267 3.326716 4.708547 4.233910 4.757788 4.088479 3.536129 3.796424 0.000000 3.124211 3.248277 3.384413 3.372918 3.254607 3.155967 4.038192 3.613785 3.824589 4.025015 3.853239 3.889526 1.093133 0.000000 4.378661 4.508065 4.123343 3.522922 3.382015 3.866445 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4.339975 7.121001 6.293563 4.395033 4.624285 4.009685 5.696220 4.381280 5.321312 5.497889 6.307798 3.232409 3.700936 2.020418 1.096494 1.803991 1.798801 0.000000 4.352953 5.726831 6.578596 6.234266 4.988990 3.846593 7.651126 3.856619 6.294864 7.112540 5.043981 2.502741 5.650710 5.745502 6.476661 4.838032 5.112290 1.480210 2.354542 3.970296 3.762126 4.070028 3.934967 2.988819 4.672541 4.489333 0.000000 5.084687 6.434666 7.408736 7.185531 5.989239 4.777561 8.457703 4.411748 6.869979 8.103765 6.104332 3.527558 6.570701 6.588434 7.453345 5.732583 6.033692 2.171729 2.556282 4.690168 4.341398 4.666915 4.201687 3.135752 4.838709 4.675952 1.094896 0.000000 4.961988 6.206192 6.567379 5.737925 4.373791 3.846524 7.638122 4.998224 7.072581 6.317623 3.908277 2.502112 4.896718 5.443957 5.396197 3.974860 3.741509 1.478835 2.355791 3.812988 3.619002 4.575021 5.108340 4.499921 5.711031 5.894624 2.537161 3.491597 0.000000 5.956065 7.147398 7.387277 6.439125 5.102225 4.775019 8.432751 6.052992 8.051511 6.887502 4.464801 3.525668 5.409694 6.108257 5.772658 4.420795 3.918793 2.170475 2.559120 4.423329 4.085186 5.375684 5.951516 5.374444 6.432100 6.814461 3.491941 4.333558 1.094443 0.000000 3.877473 5.024116 5.262298 4.385898 3.023144 2.633923 6.322564 4.139537 5.963374 4.970440 2.587097 1.543935 3.950445 4.437585 4.388550 3.323023 3.293935 2.492445 3.589907 3.466629 3.716310 4.054519 4.854496 4.450719 5.604211 5.498159 2.920142 4.008149 1.355159 2.153413 0.000000 4.289337 5.232816 5.181922 4.094115 2.824751 2.950533 6.174992 4.773406 6.252836 4.461292 2.077648 2.342471 3.738720 4.393943 3.905477 3.279418 3.057799 3.457938 4.443342 3.864938 4.227175 4.567833 5.572599 5.320358 6.273145 6.212650 4.014647 5.100502 2.088621 2.436099 1.096002 0.000000 3.017503 4.387937 5.274291 5.040883 3.890131 2.632530 6.336192 2.565610 4.969291 5.984388 4.157878 1.544373 4.866623 4.796729 5.693000 4.331086 4.824544 2.492761 3.588561 3.617973 3.833759 3.421177 3.511123 2.807913 4.464189 3.854742 1.354748 2.154166 2.919829 4.007803 2.637148 3.663113 0.000000 2.837854 4.117517 5.207881 5.253014 4.298439 2.949912 6.204510 2.086851 4.488520 6.274199 4.779766 2.342793 5.350668 5.059586 6.228934 4.978141 5.625586 3.459896 4.443362 4.162015 4.467587 3.610953 3.440501 2.787325 4.457561 3.479203 2.089894 2.439212 4.014646 5.100563 3.662395 4.632163 1.096505 0.000000 C14H15BNO3(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 0 240.9656999999999 AuxInfo=1/0/N:3,2,4,27,29,33,31,1,5,18,12,6,19;13,23,16,20,21,22/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHBC3HHC3HC3O1C3O1OCHHHC3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;;s18;s16;s20;s20;s22;s23;s23;s23;s18;s27;s18;s29;s12s29;s31;s12s27;s33;/rC:1.8876,-.3951,-1.3362;3.2486,-.2087,-1.3913;4.0689,-.6555,-.3463;3.4442,-1.2909,.7344;2.0792,-1.4606,.7468;1.2708,-1.0268,-.2797;5.1494,-.5133,-.3733;1.2293,-.0258,-2.118;3.6684,.3027,-2.2586;4.0225,-1.6668,1.5795;1.5754,-1.968,1.5658;-.1978,-1.1604,-.217;1.5214,1.5601,1.7968;2.0821,1.791,.8873;2.0898,1.3046,2.694;.1878,1.5855,1.8117;-.3861,1.3604,2.7133;-3.1108,-1.2244,-.0553;-4.3318,-1.2413,.0123;-.6621,1.9585,.6509;-1.8538,2.1083,.7168;.04,2.135,-.4808;-.7084,2.5445,-1.6132;-1.4884,1.8071,-1.849;-1.1865,3.5184,-1.4335;.0066,2.6252,-2.4405;-2.425,-.9861,-1.3452;-3.1024,-.8589,-2.196;-2.2766,-1.4606,1.1427;-2.8478,-1.6185,2.0628;-.9218,-1.4676,1.1116;-.4118,-1.6285,2.0682;-1.0766,-.9443,-1.4685;-.6807,-.7853,-2.4786; 0.5639066 0.3025895 0.2639394 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= 359 359 359 359 359 MxSgAt= 34 MxSgA2= 34. 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= 359 359 359 359 359 MxSgAt= 34 MxSgA2= 34. 1 0.8073 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 C C C C C N H H H H H B C H H C H C O C O O C H H H C H C H C H C H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 13 17 13 17 17 13 1 1 1 13 1 13 1 13 1 13 1 0.04743 -0.03784 0.06036 -0.03769 0.04842 -0.04505 -0.00499 -0.00380 0.00166 0.00163 -0.00378 0.03973 -0.00594 0.00107 0.00075 0.00934 -0.00069 -0.02499 0.05706 -0.00345 0.00455 -0.00113 -0.00004 0.00003 0.00002 0.00000 0.02228 -0.00213 0.02545 -0.00234 -0.03181 0.00118 -0.02964 0.00107 53.32103 -42.54020 67.85894 -42.36930 54.43111 -14.55437 -22.29415 -16.96784 7.42967 7.29266 -16.87695 56.98267 -6.68283 4.80289 3.35996 10.50156 -3.06268 -28.09207 -34.58918 -3.87610 -2.76086 0.68763 -0.04635 0.12708 0.10907 0.00708 25.04563 -9.50361 28.61119 -10.47958 -35.76155 5.29099 -33.31751 4.78162 19.02627 -15.17940 24.21376 -15.11842 19.42237 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-846.868231880236 -0.000000001929 -846.868231880348 -0.000000000112 -846.868231880401 -0.000000000053 -846.868231880448 -0.000000000047 -846.868231880479 -0.000000000031 -846.868231880492 -0.000000000014 -846.868231880491 0.000000000002 -846.868231880 11 0.8119 8.383139605988e+02 -4.762432049514e+03 1.680796788557e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1048576000 LenX= 1048309258 LenY= 1048179217 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. 0.8119 (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 C C C C C N H H H H H B C H H C H C O C O O C H H H C H C H C H C H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 13 17 13 17 17 13 1 1 1 13 1 13 1 13 1 13 1 0.04657 -0.03663 0.05849 -0.03716 0.04698 -0.04626 -0.00484 -0.00367 0.00159 0.00162 -0.00369 0.03906 0.00138 -0.00006 -0.00006 0.00023 -0.00004 -0.02857 0.06459 0.00108 0.00102 0.00291 -0.00066 0.00005 0.00004 0.00001 0.02762 -0.00252 0.02934 -0.00267 -0.03427 0.00138 -0.03244 0.00125 52.34863 -41.17670 65.75196 -41.77447 52.81447 -14.94636 -21.63038 -16.42142 7.09304 7.25048 -16.48991 56.02486 1.55438 -0.27447 -0.27061 0.25802 -0.18359 -32.11280 -39.15410 1.21708 -0.61638 -1.76615 -0.74385 0.24150 0.18850 0.05930 31.04978 -11.25238 32.98385 -11.93422 -38.52713 6.15484 -36.46443 5.59963 18.67929 -14.69287 23.46193 -14.90617 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -846.8682319 0.811888 0. 0.753042 8.643E-9 2.476E-6 -6.8319438,2.6010455,4.2308984,-5.4653365,-0.6501881,9.1841224 C01 [X(C14H15B1N1O3)] -3.4403866 -1.2070319 0.4868648 0.000000963 0.000002063 -0.000001322 0.000001877 0.000003294 0.000001662 -0.000001598 0.000000410 -0.000000808 -0.000000418 0.000000225 0.000000418 0.000000168 -0.000002675 -0.000001902 0.000003655 0.000001234 0.000002183 0.000000421 -0.000000660 -0.000000132 0.000000714 -0.000004843 0.000000612 -0.000000289 -0.000000158 -0.000001030 0.000000617 0.000001104 -0.000000724 -0.000003097 0.000001065 -0.000001754 0.000002057 -0.000002117 -0.000006183 -0.000004844 0.000002846 0.000004527 0.000006767 0.000000107 -0.000002540 0.000001191 0.000001574 -0.000000039 -0.000004437 -0.000000713 -0.000000176 0.000001018 0.000000903 -0.000000527 -0.000005526 -0.000001921 0.000000425 0.000003267 -0.000000430 -0.000000690 0.000006365 -0.000002257 0.000005969 -0.000002835 0.000003358 0.000000661 -0.000008299 0.000002829 -0.000005148 0.000001531 -0.000001386 0.000000563 0.000000641 -0.000003521 0.000004459 0.000000372 -0.000000031 0.000000867 -0.000000055 -0.000001329 0.000001222 0.000001322 0.000001763 0.000000840 0.000000765 -0.000001243 0.000000133 0.000002602 -0.000000655 -0.000001301 -0.000000442 0.000000374 -0.000000768 -0.000002728 0.000000899 0.000001331 0.000002105 0.000000300 -0.000000859 -0.000004008 0.000001267 -0.000001149 0.000000159 -0.000001677 0.000001180 240.9656999999999 AuxInfo=1/0/N:3,2,4,27,29,33,31,1,5,18,12,6,19;13,23,16,20,21,22/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHBC3HHC3HC3O1C3O1OCHHHC3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;;s18;s16;s20;s20;s22;s23;s23;s23;s18;s27;s18;s29;s12s29;s31;s12s27;s33;/rC:-2.0314,-.6496,-1.0061;-3.2731,-1.1587,-.7077;-4.0977,-.5164,.2263;-3.6031,.6484,.8265;-2.3562,1.1256,.4953;-1.5452,.4999,-.4246;-5.0838,-.9084,.4759;-1.3617,-1.15,-1.7002;-3.5922,-2.0755,-1.2053;-4.1934,1.2007,1.5588;-1.9602,2.0382,.934;-.1848,.9917,-.7176;-.8298,-.9269,2.4942;-1.3705,-1.6506,1.8787;-1.3702,-.455,3.318;.4461,-.6261,2.2471;1.0004,.0922,2.855;2.5773,1.808,-1.1873;3.7379,2.1414,-1.3806;1.2667,-1.2466,1.1744;2.4495,-1.0662,1.05;.5565,-2.0515,.3668;1.294,-2.7156,-.6456;1.7936,-1.9884,-1.3009;2.056,-3.3746,-.2045;.5685,-3.3098,-1.2139;1.8875,.8854,-2.1169;2.4968,.571,-2.9706;1.8158,2.3288,-.0315;2.3893,2.9958,.6195;.5239,2,.2124;.0724,2.4287,1.1144;.6085,.4761,-1.9382;.1942,-.1888,-2.7054; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 96 C1[X(C14H15BNO3)] 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 0 240.9656999999999 AuxInfo=1/0/N:3,2,4,27,29,33,31,1,5,18,12,6,19;13,23,16,20,21,22/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHBC3HHC3HC3O1C3O1OCHHHC3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;;s18;s16;s20;s20;s22;s23;s23;s23;s18;s27;s18;s29;s12s29;s31;s12s27;s33;/rC:-2.0314,-.6496,-1.0061;-3.2731,-1.1587,-.7077;-4.0977,-.5164,.2263;-3.6031,.6484,.8265;-2.3562,1.1256,.4953;-1.5452,.4999,-.4246;-5.0838,-.9084,.4759;-1.3617,-1.15,-1.7002;-3.5922,-2.0755,-1.2053;-4.1934,1.2007,1.5588;-1.9602,2.0382,.934;-.1848,.9917,-.7176;-.8298,-.9269,2.4942;-1.3705,-1.6506,1.8787;-1.3702,-.455,3.318;.4461,-.6261,2.2471;1.0004,.0922,2.855;2.5773,1.808,-1.1873;3.7379,2.1414,-1.3806;1.2667,-1.2466,1.1744;2.4495,-1.0662,1.05;.5565,-2.0515,.3668;1.294,-2.7156,-.6456;1.7936,-1.9884,-1.3009;2.056,-3.3746,-.2045;.5685,-3.3098,-1.2139;1.8875,.8854,-2.1169;2.4968,.571,-2.9706;1.8158,2.3288,-.0315;2.3893,2.9958,.6195;.5239,2,.2124;.0724,2.4287,1.1144;.6085,.4761,-1.9382;.1942,-.1888,-2.7054; 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 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 12 16 12 16 16 12 1 1 1 12 1 12 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 0 0 0 0 0 0 1 1 1 0 1 0 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "16_adduct_COOMe.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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 12 12 13 13 13 16 16 18 18 18 20 20 22 23 23 23 27 27 29 29 31 33 2 6 8 14 3 9 4 7 5 10 6 11 12 14 14 22 31 33 14 15 16 17 20 19 27 29 21 22 23 24 25 26 28 33 30 31 32 34 1.3748 1.3769 1.0866 3.1242 1.4017 1.0908 1.4006 1.0902 1.3756 1.0908 1.3767 1.0872 1.476 3.156 3.6138 2.9605 1.5439 1.5444 1.0931 1.0924 1.3339 1.0922 1.4863 1.223 1.4802 1.4788 1.2029 1.3434 1.4177 1.099 1.0997 1.0965 1.0949 1.3547 1.0944 1.3552 1.096 1.0965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 12 1 14 6 6 31 14 14 15 1 6 6 8 13 13 17 19 19 27 16 16 21 8 8 20 22 22 22 24 24 25 18 18 28 18 18 30 12 12 29 12 12 27 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 12 12 12 13 13 13 14 14 14 14 16 16 16 18 18 18 20 20 20 22 22 22 23 23 23 23 23 23 27 27 27 29 29 29 31 31 31 33 33 33 6 8 14 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 14 14 22 22 31 33 33 15 16 16 13 8 13 13 17 20 20 27 29 29 21 22 22 20 23 23 24 25 26 25 26 26 28 33 33 30 31 31 29 32 32 27 34 34 122.441 121.6551 82.6465 115.8846 120.4125 118.4536 121.1303 117.3163 121.3307 121.353 120.3633 121.1767 118.459 122.4849 121.6154 115.8877 116.9785 121.3203 121.6065 81.6426 108.7173 95.3688 42.9417 121.4083 121.2706 117.2798 117.7682 121.203 121.0286 114.3594 35.2102 89.269 117.6922 122.0495 124.5912 113.3274 120.8603 121.0761 118.0575 123.709 113.0842 123.1976 125.443 88.9189 115.7831 110.6233 110.7782 106.2462 108.7034 110.5058 109.9767 114.159 123.0538 122.7829 114.1861 123.1006 122.7097 119.1827 124.1989 116.4833 119.229 124.1507 116.5938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 8 8 14 14 2 2 8 8 2 6 2 1 1 9 9 2 2 7 7 3 3 10 10 4 4 4 11 11 11 1 1 5 5 14 14 5 5 12 12 22 22 1 1 14 14 6 6 33 33 6 6 31 31 15 15 15 16 16 16 14 14 15 15 13 13 17 17 19 19 29 29 19 19 27 27 16 16 21 21 8 8 8 20 20 20 18 18 28 28 18 18 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 27 27 27 27 29 29 29 29 2 2 2 2 2 2 6 6 6 6 8 8 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 22 22 22 22 31 31 31 31 33 33 33 33 14 14 14 14 14 14 16 16 16 16 20 20 20 20 27 27 27 27 29 29 29 29 22 22 22 22 23 23 23 23 23 23 33 33 33 33 31 31 31 31 3 9 3 9 3 9 5 12 5 12 22 22 13 4 7 4 7 5 10 5 10 6 11 6 11 1 12 14 1 12 14 31 33 31 33 31 33 8 13 8 13 6 13 20 23 20 23 29 32 29 32 27 34 27 34 1 6 8 1 6 8 17 20 17 20 21 22 21 22 28 33 28 33 30 31 30 31 8 23 8 23 24 25 26 24 25 26 12 34 12 34 12 32 12 32 -0.5342 -179.8526 177.8019 -1.5165 70.948 -108.3705 0.7167 177.2331 -177.7091 -1.1926 -108.7059 69.7333 -133.5531 0.099 -179.8444 179.3989 -0.5445 0.1149 179.7515 -179.9417 -0.3051 0.0904 178.7794 -179.5559 -0.8669 -0.494 -176.9998 -70.116 -179.2531 4.2411 111.1249 -161.3379 16.2608 15.0167 -167.3845 -76.6051 100.9936 147.5656 -66.9325 -91.8031 53.6988 113.2097 73.4481 -61.3952 177.2347 -81.0207 157.6093 174.0459 -1.5741 -3.6449 -179.2649 -175.4783 6.4638 2.2159 -175.842 108.9001 105.3742 127.0161 -70.9224 -74.4483 -52.8064 -179.7973 -1.9883 0.386 178.195 -172.1352 6.7911 5.8426 -175.2312 -1.4489 179.2931 177.6651 -1.5929 -1.5212 179.157 179.3668 0.045 73.8584 -177.5927 -107.209 1.3399 70.2242 -169.1615 -49.7441 -59.1961 61.4182 -179.1644 0.3333 178.536 -178.8614 -0.6588 2.5412 178.4944 -176.7235 -0.7703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00094 0.00113 0.00130 0.00375 0.00594 0.00630 0.00723 0.00923 0.00969 0.01265 0.01338 0.01534 0.01561 0.01615 0.01629 0.01683 0.01734 0.01826 0.01935 0.01989 0.02010 0.02179 0.02221 0.02363 0.02391 0.02413 0.02445 0.02672 0.03345 0.04496 0.04902 0.05525 0.06007 0.06125 0.06291 0.09463 0.10099 0.10549 0.10583 0.10679 0.11167 0.11332 0.11513 0.11609 0.12035 0.12445 0.12562 0.13051 0.13385 0.14086 0.15141 0.16303 0.17984 0.18340 0.18899 0.18951 0.19047 0.19770 0.22469 0.22588 0.22832 0.24652 0.27635 0.28650 0.30421 0.31670 0.32178 0.32776 0.33506 0.34462 0.34794 0.35305 0.35590 0.35774 0.35797 0.36114 0.36150 0.36635 0.36742 0.36758 0.36849 0.37050 0.38308 0.39383 0.39489 0.42057 0.43957 0.44386 0.45810 0.50409 0.54463 0.57747 0.61979 0.82726 0.93961 Angle between quadratic step and forces= 78.58 degrees. 1 2 0.00025555 0.00000004 0.00000003 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 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 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.59801 2.60191 2.05344 5.90390 2.64876 2.06128 2.64673 2.06009 2.59949 2.06139 2.60164 2.05453 2.78926 5.96391 6.82906 5.59446 2.91761 2.91844 2.06572 2.06431 2.52078 2.06398 2.80871 2.31111 2.79719 2.79459 2.27309 2.53857 2.67913 2.07682 2.07822 2.07207 2.06905 2.56010 2.06820 2.56088 2.07114 2.07209 2.13700 2.12328 1.44245 2.02257 2.10159 2.06740 2.11412 2.04756 2.11762 2.11801 2.10074 2.11493 2.06750 2.13776 2.12259 2.02262 2.04166 2.11744 2.12243 1.42493 1.89748 1.66450 0.74947 2.11897 2.11657 2.04692 2.05544 2.11539 2.11235 1.99595 0.61453 1.55804 2.05412 2.13017 2.17453 1.97794 2.10941 2.11318 2.06049 2.15913 1.97369 2.15020 2.18939 1.55193 2.02080 1.93074 1.93344 1.85435 1.89723 1.92869 1.91946 1.99245 2.14769 2.14297 1.99292 2.14851 2.14169 2.08013 2.16768 2.03302 2.08094 2.16684 2.03495 -0.00932 -3.13902 3.10323 -0.02647 1.23828 -1.89142 0.01251 3.09330 -3.10161 -0.02082 -1.89728 1.21708 -2.33094 0.00173 -3.13888 3.13110 -0.00950 0.00201 3.13726 -3.14058 -0.00533 0.00158 3.12029 -3.13384 -0.01513 -0.00862 -3.08923 -1.22375 -3.12856 0.07402 1.93950 -2.81588 0.28381 0.26209 -2.92141 -1.33701 1.76267 2.57551 -1.16819 -1.60227 0.93722 1.97588 1.28191 -1.07155 3.09333 -1.41408 2.75080 3.03767 -0.02747 -0.06362 -3.12876 -3.06267 0.11281 0.03867 -3.06902 1.90067 1.83913 2.21685 -1.23783 -1.29937 -0.92164 -3.13805 -0.03470 0.00674 3.11009 -3.00433 0.11853 0.10197 -3.05836 -0.02529 3.12925 3.10084 -0.02780 -0.02655 3.12688 3.13054 0.00079 1.28907 -3.09958 -1.87115 0.02339 1.22564 -2.95243 -0.86820 -1.03317 1.07195 -3.12701 0.00582 3.11604 -3.12172 -0.01150 0.04435 3.11532 -3.08441 -0.01344 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00062 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00100 -0.00139 -0.00002 -0.00003 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00017 0.00011 0.00020 0.00009 -0.00002 -0.00001 0.00004 0.00006 -0.00009 0.00002 0.00005 0.00008 0.00003 0.00012 0.00003 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00029 0.00009 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00005 -0.00003 -0.00014 -0.00012 0.00018 0.00020 0.00003 0.00007 0.00012 0.00016 0.00006 -0.00003 0.00018 0.00002 0.00004 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00005 -0.00009 -0.00002 -0.00007 0.00002 -0.00002 0.00021 0.00006 0.00002 0.00025 0.00033 0.00031 0.00036 0.00035 0.00009 0.00007 0.00006 0.00014 0.00012 0.00021 -0.00011 -0.00006 0.00028 0.00011 0.00005 -0.00012 -0.00002 0.00005 -0.00000 0.00007 -0.00002 -0.00000 -0.00003 -0.00002 -0.00001 0.00004 0.00006 -0.00003 0.00002 0.00005 0.00003 -0.00001 0.00002 -0.00002 0.00017 0.00019 0.00013 0.00016 -0.00003 -0.00005 -0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00018 0.00016 -0.00015 0.00019 0.00055 0.00054 0.00053 0.00015 0.00014 0.00013 0.00005 0.00003 0.00003 0.00001 0.00002 -0.00004 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00062 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00100 -0.00139 -0.00002 -0.00003 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00017 0.00011 0.00020 0.00009 -0.00002 -0.00001 0.00004 0.00006 -0.00009 0.00002 0.00005 0.00008 0.00003 0.00012 0.00003 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00029 0.00009 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00005 -0.00003 -0.00014 -0.00012 0.00018 0.00020 0.00003 0.00007 0.00012 0.00016 0.00006 -0.00003 0.00018 0.00002 0.00004 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00005 -0.00009 -0.00002 -0.00007 0.00002 -0.00002 0.00021 0.00006 0.00002 0.00025 0.00033 0.00031 0.00036 0.00035 0.00009 0.00007 0.00006 0.00014 0.00012 0.00021 -0.00011 -0.00006 0.00028 0.00011 0.00005 -0.00012 -0.00002 0.00005 -0.00000 0.00007 -0.00002 -0.00000 -0.00003 -0.00002 -0.00001 0.00004 0.00006 -0.00003 0.00002 0.00005 0.00003 -0.00001 0.00002 -0.00002 0.00017 0.00019 0.00013 0.00016 -0.00003 -0.00005 -0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00018 0.00016 -0.00015 0.00019 0.00055 0.00054 0.00053 0.00015 0.00014 0.00013 0.00005 0.00003 0.00003 0.00001 0.00002 -0.00004 0.00004 -0.00002 2.59801 2.60189 2.05344 5.90328 2.64876 2.06128 2.64672 2.06009 2.59950 2.06139 2.60162 2.05453 2.78929 5.96392 6.82807 5.59307 2.91760 2.91841 2.06572 2.06430 2.52077 2.06399 2.80870 2.31112 2.79718 2.79458 2.27309 2.53860 2.67914 2.07681 2.07822 2.07208 2.06905 2.56011 2.06820 2.56089 2.07114 2.07209 2.13699 2.12327 1.44238 2.02259 2.10160 2.06740 2.11412 2.04756 2.11761 2.11802 2.10073 2.11495 2.06750 2.13777 2.12258 2.02263 2.04167 2.11742 2.12244 1.42510 1.89758 1.66470 0.74957 2.11895 2.11656 2.04695 2.05551 2.11530 2.11237 1.99600 0.61462 1.55806 2.05424 2.13020 2.17450 1.97793 2.10940 2.11317 2.06050 2.15913 1.97369 2.15021 2.18969 1.55202 2.02078 1.93075 1.93344 1.85435 1.89723 1.92870 1.91945 1.99245 2.14769 2.14297 1.99293 2.14851 2.14169 2.08011 2.16769 2.03302 2.08092 2.16683 2.03497 -0.00937 -3.13905 3.10309 -0.02659 1.23846 -1.89122 0.01254 3.09337 -3.10149 -0.02066 -1.89722 1.21705 -2.33076 0.00174 -3.13883 3.13110 -0.00948 0.00204 3.13726 -3.14057 -0.00535 0.00153 3.12020 -3.13386 -0.01520 -0.00861 -3.08925 -1.22355 -3.12850 0.07405 1.93974 -2.81555 0.28411 0.26246 -2.92106 -1.33692 1.76274 2.57557 -1.16805 -1.60214 0.93743 1.97577 1.28185 -1.07126 3.09344 -1.41402 2.75068 3.03765 -0.02743 -0.06362 -3.12870 -3.06269 0.11281 0.03864 -3.06904 1.90065 1.83916 2.21691 -1.23786 -1.29935 -0.92160 -3.13802 -0.03471 0.00675 3.11007 -3.00416 0.11872 0.10210 -3.05820 -0.02532 3.12920 3.10083 -0.02783 -0.02655 3.12689 3.13051 0.00077 1.28890 -3.09941 -1.87130 0.02358 1.22619 -2.95189 -0.86767 -1.03302 1.07209 -3.12688 0.00587 3.11607 -3.12169 -0.01148 0.04438 3.11528 -3.08437 -0.01347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.000830 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.292591e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 12 12 13 13 13 16 16 18 18 18 20 20 22 23 23 23 27 27 29 29 31 33 2 6 8 14 3 9 4 7 5 10 6 11 12 14 14 22 31 33 14 15 16 17 20 19 27 29 21 22 23 24 25 26 28 33 30 31 32 34 1.3748 1.3769 1.0866 3.1242 1.4017 1.0908 1.4006 1.0902 1.3756 1.0908 1.3767 1.0872 1.476 3.156 3.6138 2.9605 1.5439 1.5444 1.0931 1.0924 1.3339 1.0922 1.4863 1.223 1.4802 1.4788 1.2029 1.3434 1.4177 1.099 1.0997 1.0965 1.0949 1.3547 1.0944 1.3552 1.096 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 12 1 14 6 6 31 14 14 15 1 6 6 8 13 13 17 19 19 27 16 16 21 8 8 20 22 22 22 24 24 25 18 18 28 18 18 30 12 12 29 12 12 27 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 12 12 12 13 13 13 14 14 14 14 16 16 16 18 18 18 20 20 20 22 22 22 23 23 23 23 23 23 27 27 27 29 29 29 31 31 31 33 33 33 6 8 14 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 14 14 22 22 31 33 33 15 16 16 13 8 13 13 17 20 20 27 29 29 21 22 22 20 23 23 24 25 26 25 26 26 28 33 33 30 31 31 29 32 32 27 34 34 122.441 121.6551 82.6465 115.8846 120.4125 118.4536 121.1303 117.3163 121.3307 121.353 120.3633 121.1767 118.459 122.4849 121.6154 115.8877 116.9785 121.3203 121.6065 81.6426 108.7173 95.3688 42.9417 121.4083 121.2706 117.2798 117.7682 121.203 121.0286 114.3594 35.2102 89.269 117.6922 122.0495 124.5912 113.3274 120.8603 121.0761 118.0575 123.709 113.0842 123.1976 125.443 88.9189 115.7831 110.6233 110.7782 106.2462 108.7034 110.5058 109.9767 114.159 123.0538 122.7829 114.1861 123.1006 122.7097 119.1827 124.1989 116.4833 119.229 124.1507 116.5938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 6 6 8 8 14 14 2 2 8 8 2 6 2 1 1 9 9 2 2 7 7 3 3 10 10 4 4 4 11 11 11 1 1 5 5 14 14 5 5 12 12 22 22 1 1 14 14 6 6 33 33 6 6 31 31 15 15 15 16 16 16 14 14 15 15 13 13 17 17 19 19 29 29 19 19 27 27 16 16 21 21 8 8 8 20 20 20 18 18 28 28 18 18 30 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 27 27 27 27 29 29 29 2 2 2 2 2 2 6 6 6 6 8 8 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 22 22 22 22 31 31 31 31 33 33 33 33 14 14 14 14 14 14 16 16 16 16 20 20 20 20 27 27 27 27 29 29 29 29 22 22 22 22 23 23 23 23 23 23 33 33 33 33 31 31 31 3 9 3 9 3 9 5 12 5 12 22 22 13 4 7 4 7 5 10 5 10 6 11 6 11 1 12 14 1 12 14 31 33 31 33 31 33 8 13 8 13 6 13 20 23 20 23 29 32 29 32 27 34 27 34 1 6 8 1 6 8 17 20 17 20 21 22 21 22 28 33 28 33 30 31 30 31 8 23 8 23 24 25 26 24 25 26 12 34 12 34 12 32 12 -0.5342 -179.8526 177.8019 -1.5165 70.948 -108.3705 0.7167 177.2331 -177.7091 -1.1926 -108.7059 69.7333 -133.5531 0.099 -179.8444 179.3989 -0.5445 0.1149 179.7515 -179.9417 -0.3051 0.0904 178.7794 -179.5559 -0.8669 -0.494 -176.9998 -70.116 -179.2531 4.2411 111.1249 -161.3379 16.2608 15.0167 -167.3845 -76.6051 100.9936 147.5656 -66.9325 -91.8031 53.6988 113.2097 73.4481 -61.3952 177.2347 -81.0207 157.6093 174.0459 -1.5741 -3.6449 -179.2649 -175.4783 6.4638 2.2159 -175.842 108.9001 105.3742 127.0161 -70.9224 -74.4483 -52.8064 -179.7973 -1.9883 0.386 178.195 -172.1352 6.7911 5.8426 -175.2312 -1.4489 179.2931 177.6651 -1.5929 -1.5212 179.157 179.3668 0.045 73.8584 -177.5927 -107.209 1.3399 70.2242 -169.1615 -49.7441 -59.1961 61.4182 -179.1644 0.3333 178.536 -178.8614 -0.6588 2.5412 178.4944 -176.7235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 360 A 341 A 341 580 360 68 67 1396.4820352586 34 34 34 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 -0.0289667810 0.000000 1.374807 0.000000 2.409514 1.401665 0.000000 2.740987 2.393346 1.400587 0.000000 2.347563 2.739777 2.408663 1.375592 0.000000 1.376872 2.411790 2.823368 2.412860 1.376731 0.000000 3.402994 2.177653 1.090152 2.176912 3.402605 3.913519 0.000000 1.086631 2.153806 3.405638 3.826489 3.314766 2.093529 4.318367 0.000000 2.123412 1.090784 2.176081 3.398139 3.829736 3.381120 2.532455 2.465137 0.000000 3.831001 3.398662 2.175641 1.090840 2.124217 3.382018 2.532514 4.915873 4.328379 0.000000 3.315609 3.826143 3.405276 2.154593 1.087211 2.093906 4.318475 4.178728 4.915517 2.465606 0.000000 2.487419 3.763308 4.298389 3.766534 2.490775 1.476015 5.388454 2.633900 4.610440 4.614663 2.641027 0.000000 3.711182 4.034343 3.998909 3.599163 3.246267 3.326716 4.708547 4.233910 4.757788 4.088479 3.536129 3.796424 0.000000 3.124211 3.248277 3.384413 3.372918 3.254607 3.155967 4.038192 3.613785 3.824589 4.025015 3.853239 3.889526 1.093133 0.000000 4.378661 4.508065 4.123343 3.522922 3.382015 3.866445 4.698286 5.066114 5.293715 3.715744 3.499698 4.447927 1.092383 1.871072 0.000000 4.089187 4.779831 4.974077 4.476390 3.740286 3.517240 5.813444 4.373032 5.507008 5.033485 3.822725 3.435772 1.333938 2.117830 2.115404 0.000000 4.964915 5.702734 5.768168 5.061301 4.231173 4.171621 6.609039 5.279448 6.502105 5.466745 4.030241 3.870030 2.125696 3.100322 2.476639 1.092214 0.000000 5.226146 6.577132 7.208050 6.602779 5.256949 4.391808 8.296819 4.952551 7.290005 7.331615 5.014142 2.918187 5.713266 6.078422 6.403221 4.718250 4.665875 0.000000 6.419946 7.778115 8.428704 7.809659 6.456685 5.614322 9.516896 6.077955 8.458390 8.510687 6.151153 4.141145 6.730009 7.148341 7.410191 5.626336 5.443632 1.222986 0.000000 3.998597 4.915337 5.496291 5.237090 4.383372 3.676162 6.397793 3.896325 5.473532 5.995878 4.610974 3.270548 2.497928 2.759440 3.489269 1.486303 2.165105 4.077442 4.910544 0.000000 4.947673 5.987186 6.621648 6.294705 5.310932 4.537051 7.556783 4.700588 6.527413 7.037488 5.394115 3.781355 3.585943 3.952322 4.484124 2.374950 2.588381 3.644554 4.225725 1.202869 0.000000 3.247629 4.076443 4.902789 4.980200 4.312061 3.398933 5.755991 2.960463 4.436628 5.878716 4.835397 3.314528 2.777160 2.481975 3.869192 2.362074 3.314186 4.625354 5.545734 1.343355 2.240753 0.000000 3.931504 4.825606 5.887857 6.120855 5.420381 4.295283 6.723127 3.258210 4.959660 7.092891 5.973616 3.992009 4.191525 3.821851 5.283823 3.667803 4.497173 4.733178 5.486697 2.339097 2.632646 1.417736 0.000000 4.063223 5.168340 6.261440 6.371955 5.490306 4.255211 7.184834 3.289063 5.387360 7.361541 5.941285 3.624203 4.734103 4.498404 5.804713 4.032305 4.714782 3.878034 4.565309 2.637207 2.609054 2.077352 1.099008 0.000000 4.977448 5.793350 6.798719 7.019435 6.341050 5.294221 7.584337 4.343543 5.881471 7.943444 6.835558 4.934445 4.647865 4.365044 5.715887 4.019518 4.742772 5.300600 5.885434 2.655731 2.656562 2.079817 1.099747 1.786731 0.000000 3.725490 4.431875 5.625860 6.101826 5.581029 4.427668 6.369546 2.937126 4.339975 7.121001 6.293563 4.395033 4.624285 4.009685 5.696220 4.381280 5.321312 5.497889 6.307798 3.232409 3.700936 2.020418 1.096494 1.803991 1.798801 0.000000 4.352953 5.726831 6.578596 6.234266 4.988990 3.846593 7.651126 3.856619 6.294864 7.112540 5.043981 2.502741 5.650710 5.745502 6.476661 4.838032 5.112290 1.480210 2.354542 3.970296 3.762126 4.070028 3.934967 2.988819 4.672541 4.489333 0.000000 5.084687 6.434666 7.408736 7.185531 5.989239 4.777561 8.457703 4.411748 6.869979 8.103765 6.104332 3.527558 6.570701 6.588434 7.453345 5.732583 6.033692 2.171729 2.556282 4.690168 4.341398 4.666915 4.201687 3.135752 4.838709 4.675952 1.094896 0.000000 4.961988 6.206192 6.567379 5.737925 4.373791 3.846524 7.638122 4.998224 7.072581 6.317623 3.908277 2.502112 4.896718 5.443957 5.396197 3.974860 3.741509 1.478835 2.355791 3.812988 3.619002 4.575021 5.108340 4.499921 5.711031 5.894624 2.537161 3.491597 0.000000 5.956065 7.147398 7.387277 6.439125 5.102225 4.775019 8.432751 6.052992 8.051511 6.887502 4.464801 3.525668 5.409694 6.108257 5.772658 4.420795 3.918793 2.170475 2.559120 4.423329 4.085186 5.375684 5.951516 5.374444 6.432100 6.814461 3.491941 4.333558 1.094443 0.000000 3.877473 5.024116 5.262298 4.385898 3.023144 2.633923 6.322564 4.139537 5.963374 4.970440 2.587097 1.543935 3.950445 4.437585 4.388550 3.323023 3.293935 2.492445 3.589907 3.466629 3.716310 4.054519 4.854496 4.450719 5.604211 5.498159 2.920142 4.008149 1.355159 2.153413 0.000000 4.289337 5.232816 5.181922 4.094115 2.824751 2.950533 6.174992 4.773406 6.252836 4.461292 2.077648 2.342471 3.738720 4.393943 3.905477 3.279418 3.057799 3.457938 4.443342 3.864938 4.227175 4.567833 5.572599 5.320358 6.273145 6.212650 4.014647 5.100502 2.088621 2.436099 1.096002 0.000000 3.017503 4.387937 5.274291 5.040883 3.890131 2.632530 6.336192 2.565610 4.969291 5.984388 4.157878 1.544373 4.866623 4.796729 5.693000 4.331086 4.824544 2.492761 3.588561 3.617973 3.833759 3.421177 3.511123 2.807913 4.464189 3.854742 1.354748 2.154166 2.919829 4.007803 2.637148 3.663113 0.000000 2.837854 4.117517 5.207881 5.253014 4.298439 2.949912 6.204510 2.086851 4.488520 6.274199 4.779766 2.342793 5.350668 5.059586 6.228934 4.978141 5.625586 3.459896 4.443362 4.162015 4.467587 3.610953 3.440501 2.787325 4.457561 3.479203 2.089894 2.439212 4.014646 5.100563 3.662395 4.632163 1.096505 0.000000 C14H15BNO3(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 0 240.9656999999999 AuxInfo=1/0/N:3,2,4,27,29,33,31,1,5,18,12,6,19;13,23,16,20,21,22/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHBC3HHC3HC3O1C3O1OCHHHC3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;;s18;s16;s20;s20;s22;s23;s23;s23;s18;s27;s18;s29;s12s29;s31;s12s27;s33;/rC:1.8876,-.3951,-1.3362;3.2486,-.2087,-1.3913;4.0689,-.6555,-.3463;3.4442,-1.2909,.7344;2.0792,-1.4606,.7468;1.2708,-1.0268,-.2797;5.1494,-.5133,-.3733;1.2293,-.0258,-2.118;3.6684,.3027,-2.2586;4.0225,-1.6668,1.5795;1.5754,-1.968,1.5658;-.1978,-1.1604,-.217;1.5214,1.5601,1.7968;2.0821,1.791,.8873;2.0898,1.3046,2.694;.1878,1.5855,1.8117;-.3861,1.3604,2.7133;-3.1108,-1.2244,-.0553;-4.3318,-1.2413,.0123;-.6621,1.9585,.6509;-1.8538,2.1083,.7168;.04,2.135,-.4808;-.7084,2.5445,-1.6132;-1.4884,1.8071,-1.849;-1.1865,3.5184,-1.4335;.0066,2.6252,-2.4405;-2.425,-.9861,-1.3452;-3.1024,-.8589,-2.196;-2.2766,-1.4606,1.1427;-2.8478,-1.6185,2.0628;-.9218,-1.4676,1.1116;-.4118,-1.6285,2.0682;-1.0766,-.9443,-1.4685;-.6807,-.7853,-2.4786; 0.5639066 0.3025895 0.2639394 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= 359 359 359 359 359 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -846.868231880502 -846.868231881 1 0.8119 8.383139605264e+02 -4.762432050257e+03 1.680796789373e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1048576000 LenX= 1048309258 LenY= 1048179217 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. 0.8119 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1048576000 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.69D-14 1.00D-09 XBig12= 6.63D+02 2.06D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.69D-14 1.00D-09 XBig12= 8.69D+01 2.13D+00. 102 vectors produced by pass 2 Test12= 3.69D-14 1.00D-09 XBig12= 4.72D+00 4.56D-01. 102 vectors produced by pass 3 Test12= 3.69D-14 1.00D-09 XBig12= 1.08D-01 4.92D-02. 102 vectors produced by pass 4 Test12= 3.69D-14 1.00D-09 XBig12= 1.38D-03 4.38D-03. 102 vectors produced by pass 5 Test12= 3.69D-14 1.00D-09 XBig12= 1.73D-05 5.63D-04. 102 vectors produced by pass 6 Test12= 3.69D-14 1.00D-09 XBig12= 1.70D-07 4.94D-05. 72 vectors produced by pass 7 Test12= 3.69D-14 1.00D-09 XBig12= 1.36D-09 2.60D-06. 18 vectors produced by pass 8 Test12= 3.69D-14 1.00D-09 XBig12= 1.08D-11 2.04D-07. 3 vectors produced by pass 9 Test12= 3.69D-14 1.00D-09 XBig12= 9.73D-14 2.05D-08. 1 vectors produced by pass 10 Test12= 3.69D-14 1.00D-09 XBig12= 9.98D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 808 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 466.611 21.422 111.791 -6.943 -18.870 155.750 403.390 13.192 126.319 -6.746 -22.448 180.085 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 C C C C C N H H H H H B C H H C H C O C O O C H H H C H C H C H C H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 13 17 13 17 17 13 1 1 1 13 1 13 1 13 1 13 1 0.04657 -0.03663 0.05849 -0.03716 0.04698 -0.04626 -0.00484 -0.00367 0.00159 0.00162 -0.00369 0.03906 0.00138 -0.00006 -0.00006 0.00023 -0.00004 -0.02857 0.06459 0.00108 0.00102 0.00291 -0.00066 0.00005 0.00004 0.00001 0.02762 -0.00252 0.02934 -0.00267 -0.03427 0.00138 -0.03244 0.00125 52.34869 -41.17676 65.75200 -41.77450 52.81448 -14.94637 -21.63039 -16.42143 7.09306 7.25049 -16.48992 56.02484 1.55440 -0.27447 -0.27062 0.25801 -0.18359 -32.11265 -39.15397 1.21707 -0.61639 -1.76615 -0.74384 0.24149 0.18850 0.05930 31.04967 -11.25235 32.98376 -11.93419 -38.52705 6.15481 -36.46435 5.59959 18.67931 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -846.8682319 0.811888 0. 0.753042 1.259E-9 2.477E-6 0.2685596 0.2873383 -846.5808935 -846.5799493 -846.6494668 -6.8319467,2.601046,4.2309007,-5.4653389,-0.6501852,9.1841241 C01 [X(C14H15B1N1O3)] -3.4403871 -1.2070325 0.4868646 -1.3837759 -0.5264783 0.2479487 -1.912632 -0.6299911 0.4256978 -0.8864847 -0.251888 0.1922714 1.2852094 0.5227896 -0.255545 0.1261839 0.0804142 0.0940497 -0.6388075 -0.1496509 0.0850528 -1.3315369 -0.4131341 0.2389963 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420.2994602|99.7556073|164.1877726|-71.439047|6.6720233|149.66493 0.000000972 0.000002051 -0.000001333 0.000001893 0.000003302 0.000001659 -0.000001592 0.000000394 -0.000000822 -0.000000410 0.000000232 0.000000420 0.000000169 -0.000002672 -0.000001901 0.000003653 0.000001210 0.000002167 0.000000418 -0.000000660 -0.000000130 0.000000693 -0.000004825 0.000000633 -0.000000288 -0.000000147 -0.000001025 0.000000614 0.000001107 -0.000000718 -0.000003097 0.000001066 -0.000001751 0.000002047 -0.000002120 -0.000006178 -0.000004848 0.000002839 0.000004524 0.000006770 0.000000112 -0.000002538 0.000001191 0.000001574 -0.000000037 -0.000004449 -0.000000710 -0.000000177 0.000001022 0.000000906 -0.000000524 -0.000005538 -0.000001932 0.000000418 0.000003298 -0.000000419 -0.000000694 0.000006401 -0.000002258 0.000005949 -0.000002860 0.000003356 0.000000669 -0.000008300 0.000002823 -0.000005151 0.000001528 -0.000001379 0.000000567 0.000000638 -0.000003527 0.000004464 0.000000371 -0.000000030 0.000000866 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AuxInfo=1/0/N:3,2,4,27,29,33,31,1,5,18,12,6,19;13,23,16,20,21,22/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHBC3HHC3HC3O1C3O1OCHHHC3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;;s18;s16;s20;s20;s22;s23;s23;s23;s18;s27;s18;s29;s12s29;s31;s12s27;s33;/rC:-2.0314,-.6496,-1.0061;-3.2731,-1.1587,-.7077;-4.0977,-.5164,.2263;-3.6031,.6484,.8265;-2.3562,1.1256,.4953;-1.5452,.4999,-.4246;-5.0838,-.9084,.4759;-1.3617,-1.15,-1.7002;-3.5922,-2.0755,-1.2053;-4.1934,1.2007,1.5588;-1.9602,2.0382,.934;-.1848,.9917,-.7176;-.8298,-.9269,2.4942;-1.3705,-1.6506,1.8787;-1.3702,-.455,3.318;.4461,-.6261,2.2471;1.0004,.0922,2.855;2.5773,1.808,-1.1873;3.7379,2.1414,-1.3806;1.2667,-1.2466,1.1744;2.4495,-1.0662,1.05;.5565,-2.0515,.3668;1.294,-2.7156,-.6456;1.7936,-1.9884,-1.3009;2.056,-3.3746,-.2045;.5685,-3.3098,-1.2139;1.8875,.8854,-2.1169;2.4968,.571,-2.9706;1.8158,2.3288,-.0315;2.3893,2.9958,.6195;.5239,2,.2124;.0724,2.4287,1.1144;.6085,.4761,-1.9382;.1942,-.1888,-2.7054; Gaussian 16 28-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C14H15BNO3)] 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 0 240.9656999999999 AuxInfo=1/0/N:3,2,4,27,29,33,31,1,5,18,12,6,19;13,23,16,20,21,22/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHBC3HHC3HC3O1C3O1OCHHHC3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;;s18;s16;s20;s20;s22;s23;s23;s23;s18;s27;s18;s29;s12s29;s31;s12s27;s33;/rC:-2.0314,-.6496,-1.0061;-3.2731,-1.1587,-.7077;-4.0977,-.5164,.2263;-3.6031,.6484,.8265;-2.3562,1.1256,.4953;-1.5452,.4999,-.4246;-5.0838,-.9084,.4759;-1.3617,-1.15,-1.7002;-3.5922,-2.0755,-1.2053;-4.1934,1.2007,1.5588;-1.9602,2.0382,.934;-.1848,.9917,-.7176;-.8298,-.9269,2.4942;-1.3705,-1.6506,1.8787;-1.3702,-.455,3.318;.4461,-.6261,2.2471;1.0004,.0922,2.855;2.5773,1.808,-1.1873;3.7379,2.1414,-1.3806;1.2667,-1.2466,1.1744;2.4495,-1.0662,1.05;.5565,-2.0515,.3668;1.294,-2.7156,-.6456;1.7936,-1.9884,-1.3009;2.056,-3.3746,-.2045;.5685,-3.3098,-1.2139;1.8875,.8854,-2.1169;2.4968,.571,-2.9706;1.8158,2.3288,-.0315;2.3893,2.9958,.6195;.5239,2,.2124;.0724,2.4287,1.1144;.6085,.4761,-1.9382;.1942,-.1888,-2.7054; chk=16_adduct_COOMe.chk Mem=8000MB NProc=8 #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 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 12 16 12 16 16 12 1 1 1 12 1 12 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 0 0 0 0 0 0 1 1 1 0 1 0 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "16_adduct_COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 909 A 799 A 799 1224 909 68 67 1396.4820352586 34 34 34 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 -0.0289667810 0.000000 1.374807 0.000000 2.409514 1.401665 0.000000 2.740987 2.393346 1.400587 0.000000 2.347563 2.739777 2.408663 1.375592 0.000000 1.376872 2.411790 2.823368 2.412860 1.376731 0.000000 3.402994 2.177653 1.090152 2.176912 3.402605 3.913519 0.000000 1.086631 2.153806 3.405638 3.826489 3.314766 2.093529 4.318367 0.000000 2.123412 1.090784 2.176081 3.398139 3.829736 3.381120 2.532455 2.465137 0.000000 3.831001 3.398662 2.175641 1.090840 2.124217 3.382018 2.532514 4.915873 4.328379 0.000000 3.315609 3.826143 3.405276 2.154593 1.087211 2.093906 4.318475 4.178728 4.915517 2.465606 0.000000 2.487419 3.763308 4.298389 3.766534 2.490775 1.476015 5.388454 2.633900 4.610440 4.614663 2.641027 0.000000 3.711182 4.034343 3.998909 3.599163 3.246267 3.326716 4.708547 4.233910 4.757788 4.088479 3.536129 3.796424 0.000000 3.124211 3.248277 3.384413 3.372918 3.254607 3.155967 4.038192 3.613785 3.824589 4.025015 3.853239 3.889526 1.093133 0.000000 4.378661 4.508065 4.123343 3.522922 3.382015 3.866445 4.698286 5.066114 5.293715 3.715744 3.499698 4.447927 1.092383 1.871072 0.000000 4.089187 4.779831 4.974077 4.476390 3.740286 3.517240 5.813444 4.373032 5.507008 5.033485 3.822725 3.435772 1.333938 2.117830 2.115404 0.000000 4.964915 5.702734 5.768168 5.061301 4.231173 4.171621 6.609039 5.279448 6.502105 5.466745 4.030241 3.870030 2.125696 3.100322 2.476639 1.092214 0.000000 5.226146 6.577132 7.208050 6.602779 5.256949 4.391808 8.296819 4.952551 7.290005 7.331615 5.014142 2.918187 5.713266 6.078422 6.403221 4.718250 4.665875 0.000000 6.419946 7.778115 8.428704 7.809659 6.456685 5.614322 9.516896 6.077955 8.458390 8.510687 6.151153 4.141145 6.730009 7.148341 7.410191 5.626336 5.443632 1.222986 0.000000 3.998597 4.915337 5.496291 5.237090 4.383372 3.676162 6.397793 3.896325 5.473532 5.995878 4.610974 3.270548 2.497928 2.759440 3.489269 1.486303 2.165105 4.077442 4.910544 0.000000 4.947673 5.987186 6.621648 6.294705 5.310932 4.537051 7.556783 4.700588 6.527413 7.037488 5.394115 3.781355 3.585943 3.952322 4.484124 2.374950 2.588381 3.644554 4.225725 1.202869 0.000000 3.247629 4.076443 4.902789 4.980200 4.312061 3.398933 5.755991 2.960463 4.436628 5.878716 4.835397 3.314528 2.777160 2.481975 3.869192 2.362074 3.314186 4.625354 5.545734 1.343355 2.240753 0.000000 3.931504 4.825606 5.887857 6.120855 5.420381 4.295283 6.723127 3.258210 4.959660 7.092891 5.973616 3.992009 4.191525 3.821851 5.283823 3.667803 4.497173 4.733178 5.486697 2.339097 2.632646 1.417736 0.000000 4.063223 5.168340 6.261440 6.371955 5.490306 4.255211 7.184834 3.289063 5.387360 7.361541 5.941285 3.624203 4.734103 4.498404 5.804713 4.032305 4.714782 3.878034 4.565309 2.637207 2.609054 2.077352 1.099008 0.000000 4.977448 5.793350 6.798719 7.019435 6.341050 5.294221 7.584337 4.343543 5.881471 7.943444 6.835558 4.934445 4.647865 4.365044 5.715887 4.019518 4.742772 5.300600 5.885434 2.655731 2.656562 2.079817 1.099747 1.786731 0.000000 3.725490 4.431875 5.625860 6.101826 5.581029 4.427668 6.369546 2.937126 4.339975 7.121001 6.293563 4.395033 4.624285 4.009685 5.696220 4.381280 5.321312 5.497889 6.307798 3.232409 3.700936 2.020418 1.096494 1.803991 1.798801 0.000000 4.352953 5.726831 6.578596 6.234266 4.988990 3.846593 7.651126 3.856619 6.294864 7.112540 5.043981 2.502741 5.650710 5.745502 6.476661 4.838032 5.112290 1.480210 2.354542 3.970296 3.762126 4.070028 3.934967 2.988819 4.672541 4.489333 0.000000 5.084687 6.434666 7.408736 7.185531 5.989239 4.777561 8.457703 4.411748 6.869979 8.103765 6.104332 3.527558 6.570701 6.588434 7.453345 5.732583 6.033692 2.171729 2.556282 4.690168 4.341398 4.666915 4.201687 3.135752 4.838709 4.675952 1.094896 0.000000 4.961988 6.206192 6.567379 5.737925 4.373791 3.846524 7.638122 4.998224 7.072581 6.317623 3.908277 2.502112 4.896718 5.443957 5.396197 3.974860 3.741509 1.478835 2.355791 3.812988 3.619002 4.575021 5.108340 4.499921 5.711031 5.894624 2.537161 3.491597 0.000000 5.956065 7.147398 7.387277 6.439125 5.102225 4.775019 8.432751 6.052992 8.051511 6.887502 4.464801 3.525668 5.409694 6.108257 5.772658 4.420795 3.918793 2.170475 2.559120 4.423329 4.085186 5.375684 5.951516 5.374444 6.432100 6.814461 3.491941 4.333558 1.094443 0.000000 3.877473 5.024116 5.262298 4.385898 3.023144 2.633923 6.322564 4.139537 5.963374 4.970440 2.587097 1.543935 3.950445 4.437585 4.388550 3.323023 3.293935 2.492445 3.589907 3.466629 3.716310 4.054519 4.854496 4.450719 5.604211 5.498159 2.920142 4.008149 1.355159 2.153413 0.000000 4.289337 5.232816 5.181922 4.094115 2.824751 2.950533 6.174992 4.773406 6.252836 4.461292 2.077648 2.342471 3.738720 4.393943 3.905477 3.279418 3.057799 3.457938 4.443342 3.864938 4.227175 4.567833 5.572599 5.320358 6.273145 6.212650 4.014647 5.100502 2.088621 2.436099 1.096002 0.000000 3.017503 4.387937 5.274291 5.040883 3.890131 2.632530 6.336192 2.565610 4.969291 5.984388 4.157878 1.544373 4.866623 4.796729 5.693000 4.331086 4.824544 2.492761 3.588561 3.617973 3.833759 3.421177 3.511123 2.807913 4.464189 3.854742 1.354748 2.154166 2.919829 4.007803 2.637148 3.663113 0.000000 2.837854 4.117517 5.207881 5.253014 4.298439 2.949912 6.204510 2.086851 4.488520 6.274199 4.779766 2.342793 5.350668 5.059586 6.228934 4.978141 5.625586 3.459896 4.443362 4.162015 4.467587 3.610953 3.440501 2.787325 4.457561 3.479203 2.089894 2.439212 4.014646 5.100563 3.662395 4.632163 1.096505 0.000000 C14H15BNO3(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 0 240.9656999999999 AuxInfo=1/0/N:3,2,4,27,29,33,31,1,5,18,12,6,19;13,23,16,20,21,22/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHBC3HHC3HC3O1C3O1OCHHHC3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;;s18;s16;s20;s20;s22;s23;s23;s23;s18;s27;s18;s29;s12s29;s31;s12s27;s33;/rC:1.8876,-.3951,-1.3362;3.2486,-.2087,-1.3913;4.0689,-.6555,-.3463;3.4442,-1.2909,.7344;2.0792,-1.4606,.7468;1.2708,-1.0268,-.2797;5.1494,-.5133,-.3733;1.2293,-.0258,-2.118;3.6684,.3027,-2.2586;4.0225,-1.6668,1.5795;1.5754,-1.968,1.5658;-.1978,-1.1604,-.217;1.5214,1.5601,1.7968;2.0821,1.791,.8873;2.0898,1.3046,2.694;.1878,1.5855,1.8117;-.3861,1.3604,2.7133;-3.1108,-1.2244,-.0553;-4.3318,-1.2413,.0123;-.6621,1.9585,.6509;-1.8538,2.1083,.7168;.04,2.135,-.4808;-.7084,2.5445,-1.6132;-1.4884,1.8071,-1.849;-1.1865,3.5184,-1.4335;.0066,2.6252,-2.4405;-2.425,-.9861,-1.3452;-3.1024,-.8589,-2.196;-2.2766,-1.4606,1.1427;-2.8478,-1.6185,2.0628;-.9218,-1.4676,1.1116;-.4118,-1.6285,2.0682;-1.0766,-.9443,-1.4685;-.6807,-.7853,-2.4786; 0.5639066 0.3025895 0.2639394 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= 900 900 900 900 900 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -847.367609576678 -847.578987889889 -0.211378313211 -847.797593363005 -0.218605473116 -847.797859473436 -0.000266110432 -847.797913135246 -0.000053661810 -847.797940515401 -0.000027380154 -847.797941999287 -0.000001483886 -847.797942772110 -0.000000772824 -847.797943218252 -0.000000446142 -847.797943496139 -0.000000277887 -847.797943582493 -0.000000086354 -847.797943599687 -0.000000017194 -847.797943604443 -0.000000004756 -847.797943606025 -0.000000001583 -847.797943606941 -0.000000000916 -847.797943607287 -0.000000000346 -847.797943607374 -0.000000000087 -847.797943607451 -0.000000000077 -847.797943607507 -0.000000000056 -847.797943607527 -0.000000000020 -847.797943608 20 0.8083 8.434537708183e+02 -4.769237143393e+03 1.681532360489e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1048576000 LenX= 1046907612 LenY= 1046080422 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. 0.8083 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 C C C C C N H H H H H B C H H C H C O C O O C H H H C H C H C H C H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 13 17 13 17 17 13 1 1 1 13 1 13 1 13 1 13 1 0.01699 -0.01915 0.02077 -0.01937 0.01740 -0.03027 -0.00473 -0.00358 0.00152 0.00155 -0.00358 0.01257 0.00063 -0.00009 -0.00009 0.00015 -0.00004 -0.01746 0.01992 0.00087 0.00071 0.00187 -0.00055 0.00005 0.00004 0.00001 0.00846 -0.00240 0.00902 -0.00254 -0.01829 0.00126 -0.01746 0.00114 19.10445 -21.53216 23.35215 -21.77520 19.56199 -9.77950 -21.14605 -15.99439 6.77474 6.90692 -15.99062 18.03375 0.70872 -0.38711 -0.39029 0.17254 -0.18062 -19.62306 -12.07795 0.98214 -0.42781 -1.13129 -0.62053 0.22004 0.19234 0.04572 9.51095 -10.71416 10.14141 -11.36985 -20.55609 5.64672 -19.62694 5.11737 6.81694 -7.68321 8.33263 -7.76993 6.98021 -3.48957 -7.54544 -5.70720 2.41740 2.46456 -5.70585 6.43489 0.25289 -0.13813 -0.13927 0.06157 -0.06445 -7.00200 -4.30971 0.35045 -0.15265 -0.40367 -0.22142 0.07852 0.06863 0.01631 3.39374 -3.82308 3.61871 -4.05705 -7.33492 2.01489 -7.00338 1.82601 6.37256 -7.18236 7.78944 -7.26342 6.52518 -3.26209 -7.05356 -5.33515 2.25981 2.30390 -5.33390 6.01541 0.23640 -0.12912 -0.13019 0.05755 -0.06025 -6.54555 -4.02877 0.32761 -0.14270 -0.37736 -0.20699 0.07340 0.06416 0.01525 3.17251 -3.57386 3.38281 -3.79257 -6.85677 1.88354 -6.54684 1.70697 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 -0.128619 0.062316 -0.164062 0.062703 -0.133443 0.021784 0.022382 -0.004273 0.006058 0.004795 -0.008504 -0.081562 -0.004350 -0.001248 -0.001377 -0.000148 -0.000258 0.032537 -0.361130 -0.000429 -0.001736 -0.007632 -0.000241 0.000299 -0.000296 -0.000517 -0.089153 -0.003990 -0.094981 -0.006535 0.055588 0.004539 0.051296 0.005357 0.168650 -0.080035 0.232965 -0.082023 0.177686 -0.043698 -0.003674 -0.002807 -0.004057 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0.46 -0.1818 -0.1699 0.3516 -24.39 -22.793 47.183 -8.703 -8.133 16.836 -8.136 -7.603 15.739 3 C 13 -0.0932 0.8829 0.4602 0.5194 -0.3512 0.779 0.8494 0.3116 -0.4259 -0.1223 0.0541 0.0681 -16.407 7.264 9.143 -5.854 2.592 3.262 -5.473 2.423 3.05 4 C 13 0.8292 -0.2054 0.5198 -0.5535 -0.4312 0.7126 -0.0778 0.8786 0.4712 -0.1378 -0.1316 0.2694 -18.492 -17.662 36.153 -6.598 -6.302 12.9 -6.168 -5.891 12.059 5 C 13 -0.1171 0.9354 0.3336 0.9893 0.1394 -0.0435 0.0872 -0.325 0.9417 -0.0542 0.0228 0.0315 -2.092 0.878 1.214 -0.747 0.313 0.433 -0.698 0.293 0.405 6 N 14 0.0831 -0.4566 0.8858 -0.1038 0.8801 0.4634 0.9911 0.1304 -0.0257 -0.0242 0.0013 0.0229 -12.917 0.677 12.24 -4.609 0.242 4.368 -4.309 0.226 4.083 7 H 1 0.8086 0.3549 -0.4692 -0.1687 0.9039 0.393 0.5637 -0.2387 0.7908 -0.0147 -0.0024 0.0171 -7.863 -1.256 9.119 -2.806 -0.448 3.254 -2.623 -0.419 3.042 8 H 1 -0.0828 0.9059 0.4153 -0.3243 -0.4185 0.8483 0.9423 -0.0644 0.3284 -0.0044 -0.0028 0.0072 -2.337 -1.499 3.836 -0.834 -0.535 1.369 -0.78 -0.5 1.279 9 H 1 -0.0742 0.8601 0.5047 0.4887 -0.4098 0.7702 0.8693 0.3038 -0.39 -0.0044 -0.0029 0.0073 -2.328 -1.57 3.899 -0.831 -0.56 1.391 -0.777 -0.524 1.301 10 H 1 0.8945 -0.113 0.4325 -0.0709 0.9194 0.3868 -0.4414 -0.3767 0.8144 -0.0147 -0.0022 0.017 -7.868 -1.189 9.057 -2.807 -0.424 3.232 -2.624 -0.397 3.021 11 H 1 0.0289 -0.1988 0.9796 0.9983 0.0563 -0.0181 -0.0515 0.9784 0.2001 -0.0927 -0.0822 0.1749 -15.867 -14.08 29.947 -5.662 -5.024 10.686 -5.293 -4.697 9.989 12 B 11 0.5056 -0.4086 0.7599 0.8419 0.0411 -0.538 0.1886 0.9118 0.3648 -0.0051 -0.0048 0.0099 -0.689 -0.642 1.331 -0.246 -0.229 0.475 -0.23 -0.214 0.444 13 C 13 0.3152 -0.477 0.8204 0.9444 0.073 -0.3205 0.093 0.8758 0.4735 -0.0022 -0.0012 0.0034 -1.169 -0.634 1.803 -0.417 -0.226 0.643 -0.39 -0.211 0.601 14 H 1 0.8677 0.2614 -0.4227 -0.469 0.7121 -0.5224 0.1645 0.6516 0.7405 -0.0016 -9.0E-4 0.0026 -0.879 -0.504 1.382 -0.314 -0.18 0.493 -0.293 -0.168 0.461 15 H 1 0.5845 0.7317 -0.3507 0.6356 -0.1442 0.7584 -0.5043 0.6662 0.5494 -0.0015 -1.0E-4 0.0016 -0.206 -0.012 0.218 -0.073 -0.004 0.078 -0.069 -0.004 0.073 16 C 13 0.0047 0.8011 -0.5985 0.9877 0.0898 0.1279 -0.1562 0.5918 0.7908 -0.0015 -3.0E-4 0.0019 -0.822 -0.166 0.988 -0.293 -0.059 0.353 -0.274 -0.055 0.33 17 H 1 0.003 0.9678 0.2518 0.0517 -0.2516 0.9664 0.9987 0.0101 -0.0508 -0.044 0.0114 0.0326 -5.909 1.535 4.374 -2.108 0.548 1.561 -1.971 0.512 1.459 18 C 13 0.0317 -0.1723 0.9845 0.9995 0.0117 -0.0302 -0.0063 0.985 0.1725 -0.3619 -0.3612 0.7231 26.185 26.134 -52.32 9.344 9.325 -18.669 8.734 8.717 -17.452 19 O 17 0.0421 -0.3532 0.9346 0.9953 0.0963 -0.0085 -0.087 0.9306 0.3556 -0.0027 -5.0E-4 0.0032 -0.365 -0.061 0.426 -0.13 -0.022 0.152 -0.122 -0.02 0.142 20 C 13 -0.1008 -0.5376 0.8372 0.9885 0.0415 0.1456 -0.113 0.8422 0.5272 -0.0035 -0.0018 0.0053 0.251 0.131 -0.382 0.09 0.047 -0.136 0.084 0.044 -0.127 21 O 17 0.0157 -0.1311 0.9912 0.981 -0.1896 -0.0406 0.1932 0.9731 0.1257 -0.0128 -0.0088 0.0215 0.924 0.634 -1.558 0.33 0.226 -0.556 0.308 0.211 -0.52 22 O 17 0.3005 0.5439 0.7835 0.8756 0.1683 -0.4527 -0.3781 0.8221 -0.4257 -0.0016 -5.0E-4 0.0022 -0.218 -0.07 0.289 -0.078 -0.025 0.103 -0.073 -0.023 0.096 23 C 13 -0.1062 0.5801 0.8076 0.9757 0.2171 -0.0277 -0.1914 0.7851 -0.5891 -0.002 3.0E-4 0.0017 -1.07 0.145 0.925 -0.382 0.052 0.33 -0.357 0.048 0.309 24 H 1 -0.0062 0.2986 0.9544 0.9706 0.2315 -0.0661 -0.2407 0.9259 -0.2913 -9.0E-4 -4.0E-4 0.0013 -0.494 -0.211 0.705 -0.176 -0.075 0.251 -0.165 -0.07 0.235 25 H 1 0.0928 0.57 0.8164 0.9651 0.15 -0.2145 -0.2447 0.8078 -0.5362 -0.0013 -7.0E-4 0.0019 -0.676 -0.356 1.032 -0.241 -0.127 0.368 -0.225 -0.119 0.344 26 H 1 0.9488 0.0572 -0.3108 0.316 -0.1619 0.9349 -0.0032 0.9852 0.1716 -0.0899 -0.0828 0.1727 -12.058 -11.117 23.175 -4.302 -3.967 8.269 -4.022 -3.708 7.73 27 C 13 0.8486 0.0821 -0.5226 0.006 0.9863 0.1647 0.529 -0.1429 0.8365 -0.0102 -0.0018 0.012 -5.438 -0.95 6.388 -1.941 -0.339 2.279 -1.814 -0.317 2.131 28 H 1 0.9814 -0.0582 0.1832 -0.1908 -0.1775 0.9655 0.0237 0.9824 0.1853 -0.0954 -0.0881 0.1835 -12.802 -11.816 24.618 -4.568 -4.216 8.784 -4.27 -3.941 8.212 29 C 13 0.9037 -0.1006 0.4162 0.0165 0.9795 0.2009 -0.4278 -0.1747 0.8868 -0.0108 -0.0018 0.0126 -5.778 -0.952 6.729 -2.062 -0.34 2.401 -1.927 -0.317 2.245 30 H 1 0.0118 0.9919 0.1267 -0.0304 -0.1263 0.9915 0.9995 -0.0155 0.0287 -0.1003 0.0446 0.0556 -13.453 5.989 7.464 -4.8 2.137 2.663 -4.487 1.998 2.49 31 C 13 0.4766 0.3632 0.8006 -0.3006 0.9231 -0.2399 0.8262 0.1263 -0.5491 -0.005 -0.0038 0.0088 -2.682 -2.027 4.709 -0.957 -0.723 1.68 -0.895 -0.676 1.571 32 H 1 -0.0493 0.994 0.0977 0.0784 -0.0937 0.9925 0.9957 0.0566 -0.0733 -0.0933 0.0416 0.0517 -12.524 5.585 6.939 -4.469 1.993 2.476 -4.178 1.863 2.315 33 C 13 PT10129.900S 2024-06-28T00:52:52.000 -19.30031 -19.23366 -19.21397 -14.52360 -10.41511 -10.36094 -10.36054 -10.34611 -10.33963 -10.33102 -10.32949 -10.32914 -10.31077 -10.30937 -10.28657 -10.28462 -10.27388 -10.27239 -6.84338 -1.21640 -1.12240 -1.11924 -1.10501 -0.94699 -0.90560 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2.44929 2.45579 2.45752 2.48176 2.48862 2.49530 2.50461 2.51305 2.52716 2.54320 2.55185 2.56984 2.58330 2.59264 2.60731 2.61773 2.64543 2.66431 2.67000 2.68393 2.69685 2.69863 2.71608 2.72421 2.73383 2.74476 2.75431 2.76387 2.77668 2.78419 2.79810 2.80623 2.81176 2.82591 2.82687 2.83110 2.83814 2.84869 2.85234 2.86511 2.87010 2.87338 2.87573 2.88558 2.89210 2.90665 2.91223 2.92164 2.92344 2.93104 2.93855 2.94989 2.95576 2.96552 2.97415 2.97936 3.00039 3.00665 3.01300 3.01795 3.02689 3.03241 3.04456 3.05132 3.05798 3.06253 3.06602 3.07219 3.07721 3.08719 3.09514 3.09698 3.10186 3.11287 3.11423 3.11633 3.12054 3.13302 3.13651 3.13954 3.14122 3.15292 3.16764 3.17191 3.17380 3.18166 3.19220 3.19679 3.20349 3.21553 3.21968 3.23446 3.24149 3.24338 3.25037 3.25658 3.26529 3.26985 3.27295 3.28077 3.28808 3.29345 3.29949 3.31019 3.31367 3.32215 3.33415 3.33617 3.33961 3.35392 3.36370 3.36713 3.37449 3.38313 3.38715 3.38990 3.39792 3.40217 3.40800 3.41164 3.42095 3.43500 3.43834 3.44333 3.44801 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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) GINC-NODO01 BPR 2024-06-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-847.7979436 S2=0.80832 S2-1=0. 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