Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 30-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 60 61 313 (5D, 7F) def2SVP 90 90 C1[X(C13H15BNO2)] C1[X(C13H15BNO2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 212.95559999999995 0 2 AuxInfo=1/0/N:3,2,4,25,27,29,31,1,5,23,12,6,24;13,19,16,18/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/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HOCHHHC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s16;s18;s19;s19;s19;;s23;s23;s25;s23;s27;s12s25;s29;s12s27;s31;/rC:-2.6684,-1.2561,-.423;-3.9901,-.8644,-.4878;-4.3913,.3211,.1331;-3.422,1.0761,.7946;-2.1099,.6442,.8136;-1.7244,-.5174,.2202;-5.4315,.6481,.099;-2.3247,-2.1894,-.8648;-4.7032,-1.4995,-1.0142;-3.6721,2.0172,1.285;-1.3176,1.23,1.274;-.2712,-.943,.2409;-.0708,2.2527,-1.2692;-.523,3.1435,-.8259;-.6251,1.7014,-2.0288;1.1464,1.8262,-.9219;1.5855,.9272,-1.3766;1.8793,2.4202,.0317;3.2538,2.102,.0522;3.7754,2.5358,-.8179;3.6715,2.5371,.9681;3.4216,1.0128,.0669;2.5571,-1.5672,.1704;3.7786,-1.7507,.098;1.9658,-.8728,1.32;2.6741,-.6306,2.1192;1.6609,-2.0081,-.9046;2.1601,-2.5299,-1.7276;.6472,-.5319,1.3895;.3266,-.0161,2.3016;.3181,-1.7575,-.9081;-.2342,-2.0932,-1.7941; /usr/local/CompChem/Gaussian/g16/g16 Output=16_adduct_OMe_2.log chk=16_adduct_OMe_2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 16 12 1 1 1 12 16 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 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 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 1 1 1 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 16 16 18 19 19 19 22 22 22 22 23 23 23 25 25 27 27 29 31 2 6 8 3 9 4 7 5 10 6 11 12 29 31 14 15 16 17 18 19 20 21 22 23 24 25 26 24 25 27 26 29 28 31 30 32 1.3801 1.3604 1.0882 1.3971 1.0904 1.3953 1.0909 1.3815 1.0903 1.3601 1.0876 1.5143 1.527 1.5268 1.0929 1.09 1.3358 1.099 1.3414 1.4109 1.1034 1.0966 1.1022 2.7229 2.7866 2.6917 2.7334 1.2373 1.4674 1.4674 1.095 1.3637 1.0949 1.366 1.0958 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 29 14 14 15 13 13 17 16 18 18 18 20 20 21 19 19 19 23 24 24 22 24 24 25 22 23 23 26 23 23 28 12 12 25 12 12 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 18 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 29 29 29 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 29 31 31 15 16 16 17 18 18 19 20 21 22 21 22 22 23 25 26 26 25 26 27 25 27 27 29 26 29 29 28 31 31 25 30 30 27 32 32 122.1819 121.7946 116.0075 119.6728 118.921 121.4005 118.0554 120.9475 120.997 119.8095 121.3928 118.7864 122.0173 121.9545 115.9951 118.2538 121.3171 120.3964 120.7859 120.6645 118.5243 118.9835 122.1313 118.8804 121.183 122.772 115.9814 116.2795 111.1232 107.0831 111.8014 108.8174 109.086 108.8468 152.6898 128.0329 124.2273 46.762 50.9051 55.2792 116.7915 120.9212 121.0325 118.0302 111.8118 114.5669 123.2202 122.2046 114.5438 123.1756 122.2519 118.4211 125.2254 116.2954 118.3813 125.2361 116.1678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 19 19 22 22 24 24 26 26 -1 -2 179.5065 estimate D2E/DX2|estimate D2E/DX2 178.408 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 6 6 31 31 6 6 29 29 14 14 15 15 13 17 16 16 16 18 18 18 20 20 20 21 21 21 19 26 19 24 24 24 27 27 22 22 24 24 25 25 22 22 23 23 26 26 23 23 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 16 16 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 29 29 29 29 31 31 31 31 16 16 16 16 18 18 19 19 19 22 22 22 22 22 22 22 22 22 23 23 25 25 25 25 25 25 27 27 27 27 27 27 29 29 29 29 29 29 31 31 31 31 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 29 31 29 31 25 30 25 30 27 32 27 32 17 18 17 18 19 19 20 21 22 23 25 26 23 25 26 23 25 26 27 27 29 29 26 29 26 29 28 31 28 31 28 31 12 30 12 30 12 30 12 32 12 32 -0.6123 -179.7613 177.8781 -1.271 -0.0655 -177.9932 -178.6378 3.4344 0.4625 -179.7079 179.5899 -0.5806 0.3313 179.0962 -179.4981 -0.7333 -1.0397 176.7841 -179.8366 -2.0129 0.8991 178.8466 -177.0466 0.9009 -152.8746 28.9857 29.2417 -148.898 -176.1045 6.7765 2.0744 -175.0447 173.8888 -0.5655 -4.2923 -178.7467 179.8963 2.9133 -0.9175 -177.9004 -163.7629 19.1083 69.8778 -171.4057 -52.2681 -3.8758 -36.0993 -64.6445 -127.1821 -159.4056 172.0492 114.2135 81.99 53.4449 59.757 141.8126 31.6475 -147.1817 -5.4617 173.5111 175.9824 -5.0448 96.4365 -81.6516 2.1427 -175.9454 -179.3031 2.6087 89.0805 -93.5443 2.5961 179.9712 -178.508 -1.1329 1.9088 176.8633 -176.0348 -1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 330 A 313 A 530 330 1122.4323572798 32 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 60 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00047 0.00152 0.00172 0.00575 0.00747 0.01076 0.01313 0.01455 0.01673 0.01795 0.01850 0.01912 0.02031 0.02112 0.02163 0.02167 0.02207 0.02238 0.02268 0.02280 0.02332 0.02353 0.02666 0.02871 0.03003 0.03008 0.03665 0.03868 0.05563 0.05953 0.10264 0.11478 0.11994 0.12891 0.13441 0.14659 0.15790 0.15830 0.15987 0.15997 0.16000 0.16011 0.16059 0.16085 0.16135 0.16666 0.16918 0.19100 0.21436 0.22047 0.22191 0.22288 0.23478 0.24173 0.25137 0.25677 0.27841 0.29487 0.29987 0.31553 0.32331 0.33342 0.33746 0.33988 0.34075 0.34135 0.34310 0.34502 0.34612 0.34709 0.34772 0.34777 0.34912 0.35089 0.35758 0.36392 0.37704 0.43600 0.44026 0.46718 0.47164 0.47732 0.49445 0.50476 0.52439 0.53396 0.56217 0.59823 0.76780 -1.60797042e-08 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 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 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 2.60838 2.56673 2.05882 2.63991 2.06048 2.63552 2.06179 2.61226 2.06046 2.56722 2.06105 2.85834 2.87957 2.88050 2.06372 2.05927 2.52041 2.07478 2.55290 2.66495 2.08415 2.07310 2.08352 6.74849 7.78924 5.25699 5.31961 2.33445 2.77640 2.77724 2.07029 2.58186 2.06938 2.58170 2.07340 2.07384 2.12806 2.13459 2.02035 2.08612 2.07816 2.11881 2.06467 2.10839 2.11009 2.09039 2.11884 2.07369 2.12273 2.13514 2.02408 2.07397 2.11062 2.09819 2.10147 2.10860 2.07299 2.08102 2.11562 2.08653 2.13035 2.13487 2.01687 2.02235 1.93749 1.87147 1.94047 1.90067 1.91063 1.90207 2.63811 2.50745 2.61469 0.65111 0.58072 0.65742 1.94363 2.11215 2.11312 2.05791 1.40488 1.99543 2.15035 2.13738 1.99522 2.15156 2.13633 2.06701 2.16672 2.04858 2.06548 2.17104 2.04443 3.27211 2.71515 -0.01214 -3.13948 3.10745 -0.01989 -0.01142 -3.12251 -3.13237 0.03973 0.01692 -3.13234 -3.13926 -0.00534 0.00112 3.11722 -3.13280 -0.01670 -0.02525 3.06089 3.14118 -0.05587 0.03028 3.14159 -3.05919 0.05212 -2.61740 0.54137 0.55512 -2.56930 -3.11942 0.06842 0.00534 -3.09000 3.08632 0.01881 -0.03837 -3.10588 -3.13591 0.05810 0.01197 -3.07720 -2.80879 0.38204 1.21075 -2.99827 -0.92072 0.06467 -0.64365 -1.34758 -2.08230 -2.79063 2.78864 2.12381 1.41548 0.71156 0.34233 2.52373 0.06057 -2.61545 -0.04557 3.10299 3.09927 -0.03536 2.23059 -0.89855 -0.01004 -3.13919 3.12830 -0.00084 1.92123 -1.26346 0.03131 3.12980 -3.10277 -0.00427 0.03577 3.10867 -3.09239 -0.01948 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.56724 2.06104 2.85826 2.87960 2.88053 2.06372 2.05927 2.52042 2.07478 2.55290 2.66499 2.08414 2.07310 2.08352 6.74955 7.79016 5.25757 5.31997 2.33445 2.77644 2.77722 2.07027 2.58184 2.06938 2.58169 2.07340 2.07384 2.12807 2.13455 2.02037 2.08614 2.07814 2.11881 2.06464 2.10841 2.11011 2.09040 2.11884 2.07367 2.12276 2.13511 2.02408 2.07392 2.11065 2.09821 2.10150 2.10861 2.07296 2.08101 2.11560 2.08657 2.13035 2.13488 2.01687 2.02232 1.93748 1.87143 1.94051 1.90066 1.91059 1.90212 2.63796 2.50754 2.61502 0.65098 0.58061 0.65728 1.94377 2.11211 2.11315 2.05792 1.40470 1.99539 2.15036 2.13741 1.99526 2.15152 2.13634 2.06700 2.16679 2.04852 2.06553 2.17105 2.04437 3.27229 2.71463 -0.01214 -3.13948 3.10743 -0.01991 -0.01140 -3.12250 -3.13232 0.03976 0.01691 -3.13235 -3.13927 -0.00535 0.00112 3.11722 -3.13280 -0.01670 -0.02523 3.06089 3.14120 -0.05587 0.03025 3.14157 -3.05921 0.05212 -2.61777 0.54091 0.55473 -2.56977 -3.11954 0.06841 0.00531 -3.08993 3.08646 0.01890 -0.03832 -3.10588 -3.13593 0.05807 0.01193 -3.07724 -2.80869 0.38214 1.21024 -2.99882 -0.92121 0.06538 -0.64286 -1.34684 -2.08159 -2.78983 2.78938 2.12452 1.41628 0.71230 0.34172 2.52369 0.06003 -2.61545 -0.04570 3.10279 3.09915 -0.03554 2.23085 -0.89823 -0.00989 -3.13897 3.12844 -0.00064 1.92151 -1.26327 0.03141 3.12981 -3.10274 -0.00434 0.03563 3.10858 -3.09246 -0.01950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001328 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.180913e-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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 16 16 18 19 19 19 22 22 22 22 23 23 23 25 25 27 27 29 31 2 6 8 3 9 4 7 5 10 6 11 12 29 31 14 15 16 17 18 19 20 21 22 23 24 25 26 24 25 27 26 29 28 31 30 32 1.3803 1.3583 1.0895 1.397 1.0904 1.3947 1.0911 1.3823 1.0903 1.3585 1.0907 1.5126 1.5238 1.5243 1.0921 1.0897 1.3337 1.0979 1.3509 1.4102 1.1029 1.097 1.1026 3.5711 4.1219 2.7819 2.815 1.2353 1.4692 1.4697 1.0955 1.3663 1.0951 1.3662 1.0972 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 29 14 14 15 13 13 17 16 18 18 18 20 20 21 19 19 19 23 24 24 22 24 24 25 22 23 23 26 23 23 28 12 12 25 12 12 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 18 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 29 29 29 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 29 31 31 15 16 16 17 18 18 19 20 21 22 21 22 22 23 25 26 26 25 26 27 25 27 27 29 26 29 29 28 31 31 25 30 30 27 32 32 121.9286 122.3031 115.7573 119.5259 119.07 121.3989 118.2969 120.8021 120.8995 119.7703 121.4004 118.8135 121.6237 122.3348 115.9711 118.8295 120.9298 120.2175 120.4055 120.8139 118.7734 119.2337 121.2159 119.5495 122.0602 122.3191 115.5582 115.8723 111.0099 107.2275 111.1807 108.9002 109.471 108.9805 151.1528 143.6662 149.8107 37.3056 33.2729 37.6674 111.3619 121.0174 121.0727 117.9097 80.494 114.3299 123.2057 122.4631 114.3177 123.2753 122.4029 118.431 124.1438 117.3749 118.3432 124.3914 117.137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 19 22 24 26 -1 187.4781 -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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 6 6 31 31 6 6 29 29 14 14 15 15 13 17 16 16 16 18 18 18 20 20 20 21 21 21 19 26 19 24 24 24 27 27 22 22 24 24 25 25 22 22 23 23 26 26 23 23 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 16 16 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 29 29 29 29 31 31 31 31 16 16 16 16 18 18 19 19 19 22 22 22 22 22 22 22 22 22 23 23 25 25 25 25 25 25 27 27 27 27 27 27 29 29 29 29 29 29 31 31 31 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 29 31 29 31 25 30 25 30 27 32 27 32 17 18 17 18 19 19 20 21 22 23 25 26 23 25 26 23 25 26 27 27 29 29 26 29 26 29 28 31 28 31 28 31 12 30 12 30 12 30 12 32 12 -0.6955 -179.8791 178.0438 -1.1397 -0.6544 -178.9066 -179.4714 2.2765 0.9695 -179.4698 -179.8665 -0.3058 0.0643 178.6036 -179.496 -0.9567 -1.4466 175.3759 179.9764 -3.2011 1.7349 179.9998 -175.2789 2.986 -149.9662 31.018 31.8058 -147.21 -178.7295 3.9202 0.3062 -177.0441 176.8331 1.0779 -2.1985 -177.9537 -179.6746 3.329 0.6858 -176.3105 -160.932 21.8895 69.3709 -171.7883 -52.7533 3.7055 -36.8785 -77.2104 -119.3071 -159.891 159.777 121.6853 81.1013 40.7694 19.6139 144.599 3.4704 -149.8541 -2.6108 177.788 177.5752 -2.026 127.8035 -51.4833 -0.5754 -179.8621 179.2384 -0.0483 110.0783 -72.3912 1.7938 179.3244 -177.7755 -0.2449 2.0494 178.1138 -177.1807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0243787437 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 0 212.95559999999995 AuxInfo=1/0/N:3,2,4,25,27,29,31,1,5,23,12,6,24;13,19,16,18/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/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HOCHHHC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s16;s18;s19;s19;s19;;s23;s23;s25;s23;s27;s12s25;s29;s12s27;s31;/rC:-2.6684,-1.2561,-.423;-3.9901,-.8644,-.4878;-4.3913,.3211,.1331;-3.422,1.0761,.7946;-2.1099,.6442,.8136;-1.7244,-.5174,.2202;-5.4315,.6481,.099;-2.3247,-2.1894,-.8648;-4.7032,-1.4995,-1.0142;-3.6721,2.0172,1.285;-1.3177,1.23,1.274;-.2712,-.943,.2409;-.0709,2.2527,-1.2692;-.523,3.1435,-.8259;-.6251,1.7014,-2.0288;1.1464,1.8262,-.9219;1.5855,.9271,-1.3766;1.8793,2.4202,.0317;3.2538,2.102,.0523;3.7754,2.5358,-.8179;3.6715,2.5371,.9681;3.4216,1.0128,.0669;2.5571,-1.5672,.1704;3.7786,-1.7507,.098;1.9658,-.8728,1.32;2.6741,-.6306,2.1192;1.6609,-2.0081,-.9046;2.1601,-2.5299,-1.7276;.6472,-.5319,1.3895;.3266,-.0161,2.3016;.3181,-1.7575,-.9081;-.2342,-2.0932,-1.7941; 0.000000 1.380060 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4.577977 5.313581 3.240468 3.526858 2.026978 1.097040 1.789881 0.000000 5.971478 6.957828 6.864913 5.722153 4.507204 4.671583 7.827583 6.350558 7.970341 5.931781 3.594464 3.809493 3.931093 4.546074 4.612797 2.602428 2.319562 2.080371 1.102551 1.800726 1.790506 0.000000 5.252716 6.606724 7.197657 6.576811 5.214430 4.410785 8.288555 4.990317 7.341329 7.291498 4.921302 2.898744 5.275024 6.181815 5.329090 4.371510 3.547529 4.758607 4.567960 5.191053 5.192921 3.571146 0.000000 6.466686 7.828160 8.432033 7.789588 6.419211 5.645696 9.522801 6.142175 8.536011 8.470745 6.055251 4.133932 6.237989 7.193821 6.250658 5.264675 4.325813 5.626327 5.193005 5.656707 5.808719 4.121886 1.235338 0.000000 4.944622 6.203952 6.560835 5.752138 4.381276 3.862883 7.634116 4.953180 7.069402 6.343337 3.918159 2.484158 5.020260 5.756784 5.361046 3.989149 3.438620 3.978042 3.727754 4.559561 4.117849 2.781879 1.469208 2.356933 0.000000 5.925186 7.135658 7.383937 6.469308 5.128073 4.788919 8.432771 5.983693 8.031749 6.940824 4.516340 3.508101 5.799851 6.492550 6.237199 4.645040 4.107460 4.390126 3.808596 4.591704 4.000972 2.815015 2.164501 2.558274 1.095548 0.000000 4.412844 5.776826 6.564003 6.182892 4.916537 3.865417 7.637868 3.967424 6.382876 7.033249 4.898388 2.483387 4.796654 5.730657 4.596415 4.232064 3.463113 4.956862 5.148974 5.749733 5.901368 4.328562 1.469650 2.357965 2.517899 3.475320 0.000000 5.160044 6.495198 7.387174 7.112100 5.895132 4.791470 8.436890 4.564199 6.983388 7.991081 5.923183 3.506681 5.429696 6.420336 5.045082 4.964023 4.102054 5.824265 5.981632 6.453776 6.805785 5.148097 2.164374 2.558913 3.475008 4.320253 1.095070 0.000000 3.824625 4.990313 5.239889 4.405189 3.047809 2.634939 6.301850 4.048511 5.919615 5.013589 2.656603 1.523803 4.294040 4.858803 4.748814 3.438874 3.245908 3.339719 3.514159 4.507743 3.817564 2.889656 2.494762 3.604403 1.366259 2.161880 2.909828 3.999242 0.000000 4.189969 5.157477 5.148651 4.143974 2.899812 2.933039 6.143444 4.619526 6.151551 4.567948 2.311077 2.324353 4.644684 5.007461 5.289411 3.773466 3.821191 3.279034 3.395215 4.478909 3.379356 2.975155 3.466039 4.464983 2.109283 2.459317 4.005813 5.093542 1.097198 0.000000 3.066942 4.420327 5.246072 4.983214 3.812993 2.640727 6.308624 2.673628 5.034675 5.904768 4.020991 1.524294 4.055425 4.859020 3.861543 3.765428 3.311201 4.531284 5.076418 5.784857 5.783632 4.474932 2.495902 3.605902 2.911117 4.000732 1.366177 2.160788 2.623266 3.645430 0.000000 2.914974 4.158850 5.162307 5.160877 4.190057 2.945455 6.158108 2.300530 4.583660 6.149024 4.602915 2.327567 4.188358 4.951855 3.744936 4.228084 3.858069 5.171874 5.881809 6.517523 6.641747 5.381275 3.465178 4.463566 4.007065 5.094905 2.106773 2.454173 3.647265 4.610109 1.097428 0.000000 C13H15BNO2(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 0 212.95559999999995 AuxInfo=1/0/N:3,2,4,25,27,29,31,1,5,23,12,6,24;13,19,16,18/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/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HOCHHHC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s16;s18;s19;s19;s19;;s23;s23;s25;s23;s27;s12s25;s29;s12s27;s31;/rC:-2.1312,-1.7496,-.1984;-3.5047,-1.613,-.1921;-4.0788,-.4537,.335;-3.2314,.5415,.8215;-1.8618,.3617,.771;-1.3107,-.7798,.2825;-5.1623,-.3276,.3583;-1.637,-2.6469,-.5694;-4.1193,-2.4219,-.5881;-3.6244,1.4759,1.2231;-1.1597,1.1407,1.0708;.1926,-.9427,.2421;-.7223,1.82,-1.9818;-1.6748,2.3046,-1.757;-.6392,1.197,-2.872;.3357,1.9715,-1.1839;1.3011,1.4951,-1.3993;.2753,2.6704,-.0293;1.5115,3.1031,.4934;1.9549,3.8899,-.1396;1.3157,3.5174,1.4902;2.2203,2.2638,.5868;3.0798,-1.171,.1215;4.311,-1.2489,.0578;2.423,-.4391,1.213;3.1117,-.027,1.9587;2.2262,-1.8037,-.8939;2.7765,-2.3216,-1.6864;1.0681,-.2876,1.3033;.6789,.268,2.1656;.8616,-1.7437,-.869;.3242,-2.2254,-1.6957; 0.6519342 0.3450807 0.2678845 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= 329 329 329 329 329 MxSgAt= 32 MxSgA2= 32. 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= 329 329 329 329 329 MxSgAt= 32 MxSgA2= 32. 1 0.8027 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 C C C C C N H H H H H B C H H C H O C H H H C O 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 17 13 1 1 1 13 17 13 1 13 1 13 1 13 1 0.03423 -0.02150 0.03324 -0.02184 0.03410 -0.04710 -0.00273 -0.00219 0.00102 0.00106 -0.00225 0.04210 0.00211 0.00007 0.00001 0.00000 0.00010 -0.00064 0.00084 0.00006 -0.00001 0.00007 -0.03305 0.09793 0.03074 -0.00308 0.03259 -0.00323 -0.03477 0.00112 -0.03635 0.00115 38.47957 -24.16940 37.36502 -24.55634 38.33208 -15.21893 -12.19571 -9.80128 4.56550 4.74239 -10.07085 60.38659 2.36678 0.33429 0.05546 0.00397 0.43498 0.38631 0.94773 0.26231 -0.06684 0.29757 -37.15095 -59.36718 34.55396 -13.78829 36.63830 -14.42006 -39.09150 4.98968 -40.86738 5.12167 13.73047 -8.62424 13.33277 -8.76231 13.67784 -5.43049 -4.35173 -3.49734 1.62908 1.69220 -3.59353 21.54744 0.84452 0.11928 0.01979 0.00142 0.15521 0.13785 0.33817 0.09360 -0.02385 0.10618 -13.25638 -21.18369 12.32971 -4.92001 13.07346 -5.14543 -13.94882 1.78044 -14.58250 1.82754 12.83540 -8.06204 12.46363 -8.19111 12.78621 -5.07649 -4.06805 -3.26936 1.52289 1.58189 -3.35927 20.14280 0.78947 0.11151 0.01850 0.00132 0.14510 0.12886 0.31613 0.08750 -0.02230 0.09926 -12.39222 -19.80276 11.52596 -4.59928 12.22122 -4.81001 -13.03952 1.66438 -13.63189 1.70841 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 -0.077006 0.036947 -0.082088 0.038742 -0.066335 0.037040 0.011799 -0.005178 0.002267 0.004569 0.000165 -0.076455 -0.003760 -0.000853 -0.001190 0.001181 -0.000182 0.000642 -0.001324 -0.000403 -0.000509 -0.001012 0.032476 -0.522142 -0.094478 -0.004376 -0.104819 -0.009840 0.038001 0.004161 0.043563 0.002649 -0.020327 0.007887 -0.026890 0.007488 -0.034441 0.004102 -0.007857 0.004014 0.000019 -0.002420 -0.002033 0.105857 0.004866 0.001968 0.000281 0.001737 0.001517 0.001457 0.003662 0.001330 0.001628 0.004470 -0.023959 0.719532 0.133864 -0.002958 0.141188 0.001754 -0.062450 -0.003330 -0.062151 -0.001522 0.097333 -0.044833 0.108977 -0.046230 0.100776 -0.041141 -0.003942 0.001163 -0.002286 -0.002149 0.001868 -0.029403 -0.001106 -0.001115 0.000909 -0.002918 -0.001335 -0.002100 -0.002338 -0.000927 -0.001119 -0.003458 -0.008517 -0.197390 -0.039386 0.007333 -0.036368 0.008086 0.024449 -0.000831 0.018588 -0.001127 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 0.011683 -0.012964 0.024304 -0.011645 0.026392 -0.013858 -0.006602 -0.003317 -0.003187 0.000142 0.005607 0.057592 0.001952 -0.000086 -0.000214 -0.000233 -0.000135 -0.000386 0.000739 0.000834 0.000965 0.002260 -0.009840 0.123329 0.052828 0.005669 0.043887 -0.003155 -0.032521 -0.000018 -0.019981 -0.002644 -0.023648 0.013551 -0.045357 0.022158 -0.050098 0.023628 -0.001254 -0.003102 -0.000828 0.001537 0.005872 -0.034717 -0.001837 -0.000643 0.000235 0.000030 -0.000925 0.001176 -0.000039 -0.000312 0.000197 -0.000896 0.001659 -0.063309 -0.024209 0.010816 -0.023836 -0.008184 0.010907 0.004410 0.009552 -0.003642 -0.104369 0.048426 -0.123002 0.047431 -0.095576 0.067651 -0.005772 0.006250 0.000825 0.000182 0.003703 -0.120012 -0.006833 -0.000725 -0.002193 -0.000143 -0.003272 0.001952 -0.000707 -0.000665 0.000545 -0.001060 0.018503 -0.647008 -0.118336 0.002800 -0.129991 0.007657 0.040090 0.000606 0.043447 0.003030 0.5644 0.6797 0.4685 0.8182 -0.536 -0.208 -0.1098 -0.5007 0.8586 -0.0826 -0.0786 0.1612 -11.08 -10.554 21.634 -3.954 -3.766 7.719 -3.696 -3.52 7.216 1 C 13 -0.1592 -0.5094 0.8457 0.5575 0.6606 0.5028 0.8148 -0.5515 -0.1789 -0.0766 0.0338 0.0427 -10.273 4.537 5.736 -3.666 1.619 2.047 -3.427 1.513 1.913 2 C 13 0.2411 0.8126 0.5306 0.9527 -0.3023 0.0301 -0.1849 -0.4983 0.8471 -0.1 -0.0912 0.1912 -13.419 -12.243 25.661 -4.788 -4.368 9.157 -4.476 -4.084 8.56 3 C 13 -0.2075 -0.4909 0.8461 -0.1151 0.8712 0.4773 0.9714 -0.0016 0.2372 -0.0792 0.035 0.0442 -10.626 4.698 5.928 -3.791 1.676 2.115 -3.544 1.567 1.977 4 C 13 -0.1046 0.8946 0.4345 0.9655 -0.0134 0.2602 -0.2386 -0.4467 0.8623 -0.0839 -0.0802 0.1641 -11.265 -10.762 22.027 -4.02 -3.84 7.86 -3.758 -3.59 7.348 5 C 13 -0.2017 -0.5695 0.7969 0.9537 -0.2996 0.0272 0.2233 0.7654 0.6035 -0.0955 0.0421 0.0534 -3.682 1.622 2.06 -1.314 0.579 0.735 -1.228 0.541 0.687 6 N 14 0.2392 0.8169 0.5248 -0.1808 -0.4936 0.8507 0.954 -0.2984 0.0296 -0.0135 -3.0E-4 0.0138 -7.202 -0.174 7.376 -2.57 -0.062 2.632 -2.402 -0.058 2.461 7 H 1 0.9526 0.1391 0.2706 -0.1179 -0.6513 0.7496 -0.2805 0.746 0.604 -0.0065 -0.0038 0.0103 -3.491 -2.017 5.508 -1.246 -0.72 1.965 -1.165 -0.673 1.837 8 H 1 -0.1664 -0.4775 0.8627 0.5726 0.6655 0.4788 0.8028 -0.5737 -0.1626 -0.0026 -0.0021 0.0047 -1.378 -1.137 2.515 -0.492 -0.406 0.897 -0.46 -0.379 0.839 9 H 1 -0.1502 -0.6332 0.7593 -0.1534 0.7736 0.6148 0.9767 0.0242 0.2133 -0.0026 -0.0023 0.0049 -1.389 -1.229 2.619 -0.496 -0.439 0.934 -0.463 -0.41 0.873 10 H 1 0.7056 -0.6839 -0.1855 -0.3445 -0.5599 0.7536 0.6192 0.4678 0.6306 -0.0068 -0.0036 0.0104 -3.635 -1.903 5.538 -1.297 -0.679 1.976 -1.213 -0.635 1.847 11 H 1 0.134 0.4715 0.8716 0.9609 -0.2769 0.002 0.2423 0.8373 -0.4901 -0.0997 -0.0931 0.1928 -17.062 -15.944 33.006 -6.088 -5.689 11.777 -5.691 -5.318 11.01 12 B 11 0.2973 0.4784 0.8263 0.9356 -0.3187 -0.1521 0.1906 0.8183 -0.5423 -0.0057 -0.0041 0.0098 -0.768 -0.554 1.322 -0.274 -0.198 0.472 -0.256 -0.185 0.441 13 C 13 0.587 0.1681 0.792 0.8094 -0.1456 -0.569 0.0196 0.975 -0.2215 -0.0017 -4.0E-4 0.0021 -0.931 -0.206 1.137 -0.332 -0.073 0.406 -0.311 -0.069 0.379 14 H 1 0.0196 0.7563 0.6539 0.9967 0.0368 -0.0724 0.0788 -0.6532 0.7531 -0.0016 -0.0012 0.0028 -0.865 -0.648 1.513 -0.309 -0.231 0.54 -0.288 -0.216 0.505 15 H 1 -0.0057 0.0305 0.9995 0.9403 0.3403 -0.005 -0.3403 0.9398 -0.0306 -0.0029 0.0011 0.0018 -0.392 0.147 0.245 -0.14 0.052 0.087 -0.131 0.049 0.082 16 C 13 0.2365 0.5217 0.8197 0.9661 -0.2162 -0.1412 0.1035 0.8253 -0.5551 -0.0037 -0.0 0.0037 -1.966 -0.009 1.975 -0.701 -0.003 0.705 -0.656 -0.003 0.659 17 H 1 -0.2955 -0.3802 0.8765 0.9514 -0.2006 0.2337 0.087 0.9029 0.421 -0.0033 0.001 0.0023 0.242 -0.073 -0.169 0.086 -0.026 -0.06 0.081 -0.024 -0.056 18 O 17 -0.046 0.1208 0.9916 0.9889 -0.1349 0.0623 0.1413 0.9835 -0.1133 -0.0024 -0.0014 0.0038 -0.325 -0.192 0.517 -0.116 -0.068 0.184 -0.108 -0.064 0.172 19 C 13 0.1897 0.1962 0.9621 0.9114 -0.3997 -0.0982 0.3653 0.8954 -0.2546 -0.0011 -7.0E-4 0.0019 -0.6 -0.392 0.992 -0.214 -0.14 0.354 -0.2 -0.131 0.331 20 H 1 -0.0324 -0.1772 0.9836 0.9352 -0.3527 -0.0327 0.3527 0.9188 0.1771 -0.0012 -9.0E-4 0.0021 -0.653 -0.469 1.122 -0.233 -0.167 0.4 -0.218 -0.157 0.374 21 H 1 0.2725 0.0488 0.9609 0.8987 -0.3695 -0.2361 0.3435 0.928 -0.1446 -0.0038 -0.0017 0.0055 -2.009 -0.91 2.92 -0.717 -0.325 1.042 -0.67 -0.304 0.974 22 H 1 0.1298 0.8322 -0.5391 0.1291 0.5249 0.8413 0.9831 -0.1788 -0.0393 -0.0375 0.0033 0.0342 -5.029 0.44 4.589 -1.795 0.157 1.638 -1.678 0.147 1.531 23 C 13 0.9826 -0.1518 -0.1068 0.164 0.4403 0.8828 0.087 0.8849 -0.4575 -0.5343 -0.5318 1.0661 38.662 38.483 -77.145 13.796 13.732 -27.527 12.896 12.837 -25.733 24 O 17 0.9346 -0.2997 -0.1915 0.3005 0.3774 0.8759 0.1903 0.8762 -0.4428 -0.1065 -0.0987 0.2051 -14.286 -13.243 27.529 -5.098 -4.725 9.823 -4.765 -4.417 9.183 25 C 13 0.8302 -0.3847 -0.4034 0.1944 0.8781 -0.4373 0.5224 0.2846 0.8038 -0.0123 -0.0031 0.0154 -6.54 -1.653 8.193 -2.334 -0.59 2.923 -2.182 -0.551 2.733 26 H 1 0.9853 -0.0994 0.1386 -0.0752 0.4761 0.8762 0.1531 0.8737 -0.4617 -0.1126 -0.105 0.2176 -15.11 -14.085 29.194 -5.392 -5.026 10.417 -5.04 -4.698 9.738 27 C 13 0.934 0.0144 0.357 0.1672 0.8653 -0.4726 -0.3157 0.5011 0.8057 -0.013 -0.003 0.0161 -6.945 -1.621 8.566 -2.478 -0.578 3.057 -2.317 -0.541 2.857 28 H 1 0.2634 0.8997 -0.3479 0.2007 0.3017 0.932 0.9436 -0.3154 -0.1012 -0.0875 0.0398 0.0477 -11.738 5.337 6.401 -4.189 1.904 2.284 -3.915 1.78 2.135 29 C 13 0.3506 0.6853 -0.6384 -0.3644 0.7277 0.5811 0.8628 0.0289 0.5048 -0.0039 -0.0028 0.0067 -2.083 -1.513 3.596 -0.743 -0.54 1.283 -0.695 -0.505 1.2 30 H 1 0.1698 0.903 -0.3947 -0.0753 0.4113 0.9084 0.9826 -0.1245 0.1379 -0.0849 0.0375 0.0474 -11.393 5.028 6.365 -4.065 1.794 2.271 -3.8 1.677 2.123 31 C 13 -3.51586932e+00 7.25058156e-01 -4.50849035e-02 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 6 6 6 6 6 7 1 1 1 1 1 5 6 1 1 6 1 8 6 1 1 1 6 8 6 1 6 1 6 1 6 1 -0.000418260 -0.000552165 -0.000048782 0.000218977 -0.000014099 0.000076940 0.000270703 0.000162698 0.000112073 -0.000281947 -0.000140947 -0.000169045 0.000537422 0.000525440 0.000144290 0.001184770 -0.000250296 -0.000133179 0.000014916 -0.000009009 0.000024532 0.000955064 -0.000388956 -0.000394168 -0.000005372 0.000043157 -0.000086749 -0.000033463 -0.000020328 0.000093584 0.001228692 -0.000189909 0.000411812 -0.001996843 0.000214476 0.000234830 -0.001710418 0.000007792 -0.001831222 0.001251897 -0.000202094 0.000093312 -0.000611691 -0.000110283 0.000052485 -0.000448396 0.000052172 0.002123383 0.000517965 0.000726572 -0.000244603 0.001149964 0.000387009 -0.000714637 -0.000729555 -0.000132040 0.000196233 -0.000100703 0.000079010 -0.000018575 0.000078552 -0.000070179 0.000148819 0.000274260 0.000191028 0.000007557 0.002030859 -0.000747262 -0.000143581 -0.001327032 0.000467466 0.000174964 -0.000682384 0.000027086 0.000405582 0.000146158 -0.000060159 -0.000089928 -0.000524133 -0.000424532 -0.000177505 0.000222971 -0.000076052 0.000149287 0.001191528 -0.000971280 0.000394395 -0.001667064 0.000964186 -0.000359430 0.000815694 0.000334451 -0.000762791 -0.001553132 0.000177046 0.000330118 0.002123383 0.000682259 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8040 0.8037 0.8055 0.8043 0.8039 0.8038 0.8040 0.8043 0.8046 0.8048 0.8050 0.8053 0.8056 0.8053 0.8036 0.8035 0.8029 0.8032 0.8027 0.8036 0.8019 0.8022 0.7993 0.8010 0.8000 0.8007 0.8012 0.8015 0.8018 0.8019 0.8020 0.8021 0.8020 0.8019 0.8019 0.8017 0.8011 0.8014 0.8013 0.8014 0.8015 0.8014 0.8016 0.8014 0.8015 0.8016 0.8016 0.8016 0.8016 0.8015 0.8015 0.8015 0.8015 0.8015 0.8014 0.8014 0.8014 0.8014 open 1 1 1 -733.634182418092 -733.634182976547 -0.000000558454 -733.634183021466 -0.000000044919 -733.634183023992 -0.000000002526 -733.634183025657 -0.000000001665 -733.634183026067 -0.000000000409 -733.634183026403 -0.000000000336 -733.634183026603 -0.000000000200 -733.634183026724 -0.000000000121 -733.634183026743 -0.000000000020 -733.634183026747 -0.000000000004 -733.634183027 11 0.8014 7.259553847620e+02 -3.961094993407e+03 1.372849116076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637842 LenY= 1572528501 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. 0.8014 (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 C C C C C N H H H H H B C H H C H O C H H H C O 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 17 13 1 1 1 13 17 13 1 13 1 13 1 13 1 0.03343 -0.01948 0.03005 -0.01954 0.03204 -0.04588 -0.00246 -0.00201 0.00094 0.00098 -0.00201 0.04198 0.00172 -0.00005 -0.00007 0.00011 0.00023 -0.00077 0.00003 -0.00002 0.00002 -0.00002 -0.03557 0.10298 0.03339 -0.00329 0.03370 -0.00331 -0.03573 0.00111 -0.03687 0.00120 37.57712 -21.89712 33.77876 -21.96406 36.01408 -14.82507 -10.99968 -8.96869 4.19335 4.38136 -8.96554 60.22054 1.93603 -0.20391 -0.30390 0.12469 1.02040 0.46690 0.03492 -0.08705 0.08091 -0.06922 -39.98300 -62.42843 37.53572 -14.69934 37.88848 -14.80486 -40.16621 4.96771 -41.45353 5.36569 13.40845 -7.81344 12.05310 -7.83732 12.85072 -5.28995 -3.92496 -3.20025 1.49629 1.56338 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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)|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)|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) 0 2-A -733.634183 0.801445 0. 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AuxInfo=1/0/N:3,2,4,25,27,29,31,1,5,23,12,6,24;13,19,16,18/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/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HOCHHHC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s16;s18;s19;s19;s19;;s23;s23;s25;s23;s27;s12s25;s29;s12s27;s31;/rC:-2.5169,-1.1282,-.3132;-3.7988,-.6164,-.2976;-4.0363,.6275,.2922;-2.953,1.3215,.8307;-1.6862,.7717,.7686;-1.4665,-.4508,.2183;-5.0426,1.0478,.3238;-2.2858,-2.1067,-.7329;-4.608,-1.2011,-.736;-3.0771,2.3059,1.2827;-.8,1.3085,1.1092;-.0669,-1.0221,.167;-.1497,1.9985,-1.9028;-.9336,2.7159,-1.6508;-.2303,1.4244,-2.8255;.8978,1.8085,-1.0993;1.6962,1.0949,-1.3415;1.0177,2.4352,.0914;2.3182,2.48,.6351;2.9708,3.1449,.0449;2.2312,2.8795,1.6531;2.7652,1.4732,.682;2.6453,-2.0359,.0303;3.8075,-2.449,-.0392;2.2022,-1.2087,1.1607;2.9679,-1.0435,1.9266;1.6638,-2.3528,-1.0167;2.0597,-2.9609,-1.8368;.9413,-.6921,1.2609;.7096,-.0963,2.1526;.3691,-1.9179,-.9867;-.2694,-2.1876,-1.8375; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 90 C1[X(C13H15BNO2)] 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 0 212.95559999999995 AuxInfo=1/0/N:3,2,4,25,27,29,31,1,5,23,12,6,24;13,19,16,18/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/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HOCHHHC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s16;s18;s19;s19;s19;;s23;s23;s25;s23;s27;s12s25;s29;s12s27;s31;/rC:-2.5169,-1.1282,-.3132;-3.7988,-.6164,-.2976;-4.0363,.6275,.2922;-2.953,1.3215,.8307;-1.6862,.7717,.7686;-1.4665,-.4508,.2183;-5.0426,1.0478,.3238;-2.2858,-2.1067,-.7329;-4.608,-1.2011,-.736;-3.0771,2.3059,1.2827;-.8,1.3085,1.1092;-.0669,-1.0221,.167;-.1497,1.9985,-1.9028;-.9336,2.7159,-1.6508;-.2303,1.4244,-2.8255;.8978,1.8086,-1.0993;1.6962,1.0949,-1.3415;1.0177,2.4352,.0914;2.3182,2.48,.6351;2.9708,3.1449,.0449;2.2312,2.8795,1.6531;2.7652,1.4732,.682;2.6453,-2.0359,.0303;3.8075,-2.449,-.0392;2.2022,-1.2087,1.1607;2.9679,-1.0435,1.9266;1.6638,-2.3528,-1.0167;2.0597,-2.9609,-1.8368;.9413,-.6921,1.2609;.7096,-.0963,2.1526;.3691,-1.9179,-.9867;-.2694,-2.1876,-1.8375; 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 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 16 12 1 1 1 12 16 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 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 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 1 1 1 0 0 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 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 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_OMe_2.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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 16 16 18 19 19 19 22 22 22 22 23 23 23 25 25 27 27 29 31 2 6 8 3 9 4 7 5 10 6 11 12 29 31 14 15 16 17 18 19 20 21 22 23 24 25 26 24 25 27 26 29 28 31 30 32 1.3803 1.3583 1.0895 1.397 1.0904 1.3947 1.0911 1.3823 1.0903 1.3585 1.0907 1.5126 1.5238 1.5243 1.0921 1.0897 1.3337 1.0979 1.3509 1.4102 1.1029 1.097 1.1026 3.5711 4.1219 2.7819 2.815 1.2353 1.4692 1.4697 1.0955 1.3663 1.0951 1.3662 1.0972 1.0974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 29 14 14 15 13 13 17 16 18 18 18 20 20 21 19 19 19 23 24 24 22 24 24 25 22 23 23 26 23 23 28 12 12 25 12 12 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 18 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 29 29 29 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 29 31 31 15 16 16 17 18 18 19 20 21 22 21 22 22 23 25 26 26 25 26 27 25 27 27 29 26 29 29 28 31 31 25 30 30 27 32 32 121.9286 122.3031 115.7573 119.5259 119.07 121.3989 118.2969 120.8021 120.8995 119.7703 121.4004 118.8135 121.6237 122.3348 115.9711 118.8295 120.9298 120.2175 120.4055 120.8139 118.7734 119.2337 121.2159 119.5495 122.0602 122.3191 115.5582 115.8723 111.0099 107.2275 111.1807 108.9002 109.471 108.9805 151.1528 143.6662 149.8107 37.3056 33.2729 37.6674 111.3619 121.0174 121.0727 117.9097 80.494 114.3299 123.2057 122.4631 114.3177 123.2753 122.4029 118.431 124.1438 117.3749 118.3432 124.3914 117.137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 19 19 22 22 24 24 26 26 -1 -2 187.4781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 155.5667 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 6 6 31 31 6 6 29 29 14 14 15 15 13 17 16 16 16 18 18 18 20 20 20 21 21 21 19 26 19 24 24 24 27 27 22 22 24 24 25 25 22 22 23 23 26 26 23 23 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 16 16 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 29 29 29 29 31 31 31 31 16 16 16 16 18 18 19 19 19 22 22 22 22 22 22 22 22 22 23 23 25 25 25 25 25 25 27 27 27 27 27 27 29 29 29 29 29 29 31 31 31 31 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 29 31 29 31 25 30 25 30 27 32 27 32 17 18 17 18 19 19 20 21 22 23 25 26 23 25 26 23 25 26 27 27 29 29 26 29 26 29 28 31 28 31 28 31 12 30 12 30 12 30 12 32 12 32 -0.6955 -179.8791 178.0438 -1.1397 -0.6544 -178.9066 -179.4714 2.2765 0.9695 -179.4698 -179.8665 -0.3058 0.0643 178.6036 -179.496 -0.9567 -1.4466 175.3759 179.9764 -3.2011 1.7349 179.9998 -175.2789 2.986 -149.9662 31.018 31.8058 -147.21 -178.7295 3.9202 0.3062 -177.0441 176.8331 1.0779 -2.1985 -177.9537 -179.6746 3.329 0.6858 -176.3105 -160.932 21.8895 69.3709 -171.7883 -52.7533 3.7055 -36.8785 -77.2104 -119.3071 -159.891 159.777 121.6853 81.1013 40.7694 19.6139 144.599 3.4704 -149.8541 -2.6108 177.788 177.5752 -2.026 127.8035 -51.4833 -0.5754 -179.8621 179.2384 -0.0483 110.0783 -72.3912 1.7938 179.3244 -177.7755 -0.2449 2.0494 178.1138 -177.1807 -1.1164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00045 0.00148 0.00166 0.00539 0.00692 0.00973 0.01316 0.01338 0.01506 0.01628 0.01664 0.01742 0.01758 0.01897 0.01967 0.02037 0.02296 0.02405 0.02438 0.02634 0.02676 0.02776 0.02925 0.02955 0.03202 0.03265 0.03759 0.04880 0.04948 0.05664 0.07438 0.08799 0.09539 0.09642 0.10171 0.10231 0.10826 0.10842 0.11494 0.11550 0.12017 0.12036 0.12694 0.12822 0.13473 0.13561 0.15532 0.16446 0.17048 0.18248 0.19540 0.20273 0.20376 0.21107 0.21355 0.23688 0.24155 0.26455 0.28317 0.29553 0.30255 0.31098 0.32446 0.33181 0.33739 0.35048 0.35163 0.35238 0.35392 0.35827 0.36737 0.36807 0.36970 0.37064 0.37366 0.37426 0.37576 0.39561 0.42817 0.44255 0.44848 0.46309 0.48266 0.48574 0.49681 0.54212 0.55955 0.65936 0.66685 Angle between quadratic step and forces= 81.38 degrees. 1 2 0.00033625 0.00000032 0.00000010 0.00000002 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 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 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 2.60838 2.56673 2.05882 2.63991 2.06048 2.63552 2.06179 2.61226 2.06046 2.56722 2.06105 2.85834 2.87957 2.88050 2.06372 2.05927 2.52041 2.07478 2.55290 2.66495 2.08415 2.07310 2.08352 6.74849 7.78924 5.25699 5.31961 2.33445 2.77640 2.77724 2.07029 2.58186 2.06938 2.58170 2.07340 2.07384 2.12806 2.13459 2.02035 2.08612 2.07816 2.11881 2.06467 2.10839 2.11009 2.09039 2.11884 2.07369 2.12273 2.13514 2.02408 2.07397 2.11062 2.09819 2.10147 2.10860 2.07299 2.08102 2.11562 2.08653 2.13035 2.13487 2.01687 2.02235 1.93749 1.87147 1.94047 1.90067 1.91063 1.90207 2.63811 2.50745 2.61469 0.65111 0.58072 0.65742 1.94363 2.11215 2.11312 2.05791 1.40488 1.99543 2.15035 2.13738 1.99522 2.15156 2.13633 2.06701 2.16672 2.04858 2.06548 2.17104 2.04443 3.27211 2.71515 -0.01214 -3.13948 3.10745 -0.01989 -0.01142 -3.12251 -3.13237 0.03973 0.01692 -3.13234 -3.13926 -0.00534 0.00112 3.11722 -3.13280 -0.01670 -0.02525 3.06089 3.14118 -0.05587 0.03028 3.14159 -3.05919 0.05212 -2.61740 0.54137 0.55512 -2.56930 -3.11942 0.06842 0.00534 -3.09000 3.08632 0.01881 -0.03837 -3.10588 -3.13591 0.05810 0.01197 -3.07720 -2.80879 0.38204 1.21075 -2.99827 -0.92072 0.06467 -0.64365 -1.34758 -2.08230 -2.79063 2.78864 2.12381 1.41548 0.71156 0.34233 2.52373 0.06057 -2.61545 -0.04557 3.10299 3.09927 -0.03536 2.23059 -0.89855 -0.01004 -3.13919 3.12830 -0.00084 1.92123 -1.26346 0.03131 3.12980 -3.10277 -0.00427 0.03577 3.10867 -3.09239 -0.01948 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00001 -0.00000 -0.00003 -0.00001 -0.00005 0.00004 -0.00001 -0.00004 0.00007 -0.00018 0.00015 0.00045 -0.00014 -0.00013 -0.00017 0.00015 -0.00004 0.00003 0.00001 -0.00022 -0.00005 0.00002 0.00003 0.00005 -0.00005 0.00000 -0.00002 0.00008 -0.00007 0.00006 -0.00000 -0.00006 0.00028 -0.00064 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00000 -0.00040 -0.00049 -0.00041 -0.00050 -0.00012 -0.00001 -0.00003 0.00008 0.00014 0.00009 0.00005 -0.00000 -0.00002 -0.00003 -0.00004 -0.00005 0.00010 0.00009 -0.00062 -0.00067 -0.00059 0.00095 0.00099 0.00087 0.00096 0.00100 0.00088 0.00095 0.00099 0.00088 -0.00085 -0.00004 -0.00073 -0.00000 -0.00014 -0.00020 -0.00013 -0.00020 0.00030 0.00037 0.00015 0.00023 0.00015 0.00023 0.00032 0.00022 0.00011 0.00001 0.00004 -0.00006 -0.00015 -0.00010 -0.00007 -0.00002 2.60837 2.56676 2.05882 2.63992 2.06048 2.63554 2.06178 2.61224 2.06046 2.56724 2.06104 2.85826 2.87961 2.88052 2.06372 2.05927 2.52042 2.07478 2.55290 2.66500 2.08414 2.07310 2.08352 6.74967 7.79030 5.25759 5.31997 2.33445 2.77645 2.77722 2.07026 2.58184 2.06937 2.58169 2.07340 2.07384 2.12807 2.13455 2.02037 2.08614 2.07814 2.11881 2.06464 2.10841 2.11011 2.09040 2.11884 2.07367 2.12277 2.13511 2.02408 2.07391 2.11066 2.09821 2.10149 2.10861 2.07296 2.08101 2.11558 2.08657 2.13035 2.13488 2.01687 2.02232 1.93748 1.87142 1.94051 1.90066 1.91059 1.90213 2.63793 2.50760 2.61514 0.65096 0.58059 0.65725 1.94379 2.11211 2.11315 2.05792 1.40467 1.99538 2.15037 2.13741 1.99527 2.15151 2.13634 2.06699 2.16680 2.04851 2.06554 2.17104 2.04437 3.27239 2.71452 -0.01214 -3.13948 3.10743 -0.01991 -0.01140 -3.12250 -3.13232 0.03976 0.01691 -3.13235 -3.13927 -0.00535 0.00112 3.11722 -3.13280 -0.01670 -0.02523 3.06089 3.14120 -0.05587 0.03025 3.14157 -3.05921 0.05211 -2.61780 0.54087 0.55471 -2.56980 -3.11954 0.06841 0.00531 -3.08992 3.08646 0.01890 -0.03832 -3.10588 -3.13593 0.05807 0.01193 -3.07725 -2.80869 0.38214 1.21013 -2.99894 -0.92131 0.06562 -0.64266 -1.34670 -2.08134 -2.78962 2.78952 2.12476 1.41648 0.71244 0.34148 2.52369 0.05984 -2.61545 -0.04570 3.10278 3.09914 -0.03556 2.23089 -0.89818 -0.00989 -3.13896 3.12845 -0.00062 1.92155 -1.26324 0.03142 3.12981 -3.10273 -0.00434 0.03562 3.10857 -3.09246 -0.01950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001493 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.112870e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 16 16 18 19 19 19 22 22 22 22 23 23 23 25 25 27 27 29 31 2 6 8 3 9 4 7 5 10 6 11 12 29 31 14 15 16 17 18 19 20 21 22 23 24 25 26 24 25 27 26 29 28 31 30 32 1.3803 1.3583 1.0895 1.397 1.0904 1.3947 1.0911 1.3823 1.0903 1.3585 1.0907 1.5126 1.5238 1.5243 1.0921 1.0897 1.3337 1.0979 1.3509 1.4102 1.1029 1.097 1.1026 3.5711 4.1219 2.7819 2.815 1.2353 1.4692 1.4697 1.0955 1.3663 1.0951 1.3662 1.0972 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 29 14 14 15 13 13 17 16 18 18 18 20 20 21 19 19 19 23 24 24 22 24 24 25 22 23 23 26 23 23 28 12 12 25 12 12 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 18 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 29 29 29 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 29 31 31 15 16 16 17 18 18 19 20 21 22 21 22 22 23 25 26 26 25 26 27 25 27 27 29 26 29 29 28 31 31 25 30 30 27 32 32 121.9286 122.3031 115.7573 119.5259 119.07 121.3989 118.2969 120.8021 120.8995 119.7703 121.4004 118.8135 121.6237 122.3348 115.9711 118.8295 120.9298 120.2175 120.4055 120.8139 118.7734 119.2337 121.2159 119.5495 122.0602 122.3191 115.5582 115.8723 111.0099 107.2275 111.1807 108.9002 109.471 108.9805 151.1528 143.6662 149.8107 37.3056 33.2729 37.6674 111.3619 121.0174 121.0727 117.9097 80.494 114.3299 123.2057 122.4631 114.3177 123.2753 122.4029 118.431 124.1438 117.3749 118.3432 124.3914 117.137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 19 22 24 26 -1 187.4781 -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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 6 6 31 31 6 6 29 29 14 14 15 15 13 17 16 16 16 18 18 18 20 20 20 21 21 21 19 26 19 24 24 24 27 27 22 22 24 24 25 25 22 22 23 23 26 26 23 23 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 16 16 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 29 29 29 29 31 31 31 31 16 16 16 16 18 18 19 19 19 22 22 22 22 22 22 22 22 22 23 23 25 25 25 25 25 25 27 27 27 27 27 27 29 29 29 29 29 29 31 31 31 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 29 31 29 31 25 30 25 30 27 32 27 32 17 18 17 18 19 19 20 21 22 23 25 26 23 25 26 23 25 26 27 27 29 29 26 29 26 29 28 31 28 31 28 31 12 30 12 30 12 30 12 32 12 -0.6955 -179.8791 178.0438 -1.1397 -0.6544 -178.9066 -179.4714 2.2765 0.9695 -179.4698 -179.8665 -0.3058 0.0643 178.6036 -179.496 -0.9567 -1.4466 175.3759 179.9764 -3.2011 1.7349 179.9998 -175.2789 2.986 -149.9662 31.018 31.8058 -147.21 -178.7295 3.9202 0.3062 -177.0441 176.8331 1.0779 -2.1985 -177.9537 -179.6746 3.329 0.6858 -176.3105 -160.932 21.8895 69.3709 -171.7883 -52.7533 3.7055 -36.8785 -77.2104 -119.3071 -159.891 159.777 121.6853 81.1013 40.7694 19.6139 144.599 3.4704 -149.8541 -2.6108 177.788 177.5752 -2.026 127.8035 -51.4833 -0.5754 -179.8621 179.2384 -0.0483 110.0783 -72.3912 1.7938 179.3244 -177.7755 -0.2449 2.0494 178.1138 -177.1807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 330 A 313 A 313 530 330 61 60 1128.6806581686 32 32 32 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 -0.0243486266 0.000000 1.380296 0.000000 2.399442 1.396982 0.000000 2.738550 2.396620 1.394658 0.000000 2.338792 2.743419 2.402177 1.382347 0.000000 1.358256 2.394388 2.787827 2.392861 1.358512 0.000000 3.394083 2.168625 1.091050 2.167554 3.396973 3.878874 0.000000 1.089481 2.167821 3.404504 3.826522 3.301337 2.077967 4.320584 0.000000 2.134619 1.090357 2.174305 3.399518 3.833047 3.367900 2.523763 2.492569 0.000000 3.828059 3.399774 2.172212 1.090347 2.133682 3.365477 2.523092 4.915273 4.326443 0.000000 3.302785 3.831020 3.406566 2.170998 1.090662 2.081539 4.322572 4.154977 4.919680 2.491989 0.000000 2.498932 3.782498 4.300324 3.776577 2.490335 1.512570 5.391373 2.628620 4.633491 4.624015 2.618493 0.000000 4.231662 4.767605 4.669375 3.973528 3.317028 3.497416 5.459123 4.773294 5.610304 4.337224 3.157684 3.662655 0.000000 4.367347 4.598382 4.214698 3.490066 3.193809 3.715588 4.854481 5.092050 5.448095 3.656275 3.101003 4.245989 1.092074 0.000000 4.249240 4.825850 4.983991 4.559756 3.932379 3.782730 5.763482 4.590510 5.515752 5.075286 3.977387 3.868765 1.089720 1.882152 0.000000 4.571966 5.346092 5.260811 4.334849 3.352853 3.525681 6.155671 5.059501 6.285203 4.660570 2.830193 3.247576 1.333745 2.116897 2.097601 0.000000 4.873430 5.849192 5.979038 5.136661 3.999790 3.850297 6.941703 5.145580 6.736583 5.580090 3.504656 3.141008 2.130472 3.104679 2.454046 1.097928 0.000000 5.035428 5.715082 5.371303 4.189696 3.246132 3.810030 6.221443 5.676403 6.749522 4.266480 2.368419 3.624239 2.351707 2.630881 3.329856 1.350939 2.076126 0.000000 6.107079 6.919117 6.627829 5.400527 4.355616 4.804844 7.505268 6.641160 7.962524 5.436724 3.364533 4.262853 3.572535 3.981778 4.425472 2.340186 2.492448 1.410233 0.000000 6.964395 7.751873 7.449664 6.247709 5.276739 5.713867 8.287962 7.470982 8.771292 6.229966 4.327120 5.158104 3.852955 4.278241 4.631051 2.718906 2.783744 2.078548 1.102882 0.000000 6.517103 7.237867 6.797397 5.475369 4.535571 5.179004 7.617763 7.138465 8.314637 5.351950 3.457171 4.765689 4.369098 4.577977 5.313581 3.240468 3.526858 2.026978 1.097040 1.789881 0.000000 5.971478 6.957828 6.864913 5.722153 4.507204 4.671583 7.827583 6.350558 7.970341 5.931781 3.594464 3.809493 3.931093 4.546074 4.612797 2.602428 2.319562 2.080371 1.102551 1.800726 1.790506 0.000000 5.252716 6.606724 7.197657 6.576811 5.214430 4.410785 8.288555 4.990317 7.341329 7.291498 4.921302 2.898744 5.275024 6.181815 5.329090 4.371510 3.547529 4.758607 4.567960 5.191053 5.192921 3.571146 0.000000 6.466686 7.828160 8.432033 7.789588 6.419211 5.645696 9.522801 6.142175 8.536011 8.470745 6.055251 4.133932 6.237989 7.193821 6.250658 5.264675 4.325813 5.626327 5.193005 5.656707 5.808719 4.121886 1.235338 0.000000 4.944622 6.203952 6.560835 5.752138 4.381276 3.862883 7.634116 4.953180 7.069402 6.343337 3.918159 2.484158 5.020260 5.756784 5.361046 3.989149 3.438620 3.978042 3.727754 4.559561 4.117849 2.781879 1.469208 2.356933 0.000000 5.925186 7.135658 7.383937 6.469308 5.128073 4.788919 8.432771 5.983693 8.031749 6.940824 4.516340 3.508101 5.799851 6.492550 6.237199 4.645040 4.107460 4.390126 3.808596 4.591704 4.000972 2.815015 2.164501 2.558274 1.095548 0.000000 4.412844 5.776826 6.564003 6.182892 4.916537 3.865417 7.637868 3.967424 6.382876 7.033249 4.898388 2.483387 4.796654 5.730657 4.596415 4.232064 3.463113 4.956862 5.148974 5.749733 5.901368 4.328562 1.469650 2.357965 2.517899 3.475320 0.000000 5.160044 6.495198 7.387174 7.112100 5.895132 4.791470 8.436890 4.564199 6.983388 7.991081 5.923183 3.506681 5.429696 6.420336 5.045082 4.964023 4.102054 5.824265 5.981632 6.453776 6.805785 5.148097 2.164374 2.558913 3.475008 4.320253 1.095070 0.000000 3.824625 4.990313 5.239889 4.405189 3.047809 2.634939 6.301850 4.048511 5.919615 5.013589 2.656603 1.523803 4.294040 4.858803 4.748814 3.438874 3.245908 3.339719 3.514159 4.507743 3.817564 2.889656 2.494762 3.604403 1.366259 2.161880 2.909828 3.999242 0.000000 4.189969 5.157477 5.148651 4.143974 2.899812 2.933039 6.143444 4.619526 6.151551 4.567948 2.311077 2.324353 4.644684 5.007461 5.289411 3.773466 3.821191 3.279034 3.395215 4.478909 3.379356 2.975155 3.466039 4.464983 2.109283 2.459317 4.005813 5.093542 1.097198 0.000000 3.066942 4.420327 5.246072 4.983214 3.812993 2.640727 6.308624 2.673628 5.034675 5.904768 4.020991 1.524294 4.055425 4.859020 3.861543 3.765428 3.311201 4.531284 5.076418 5.784857 5.783632 4.474932 2.495902 3.605902 2.911117 4.000732 1.366177 2.160788 2.623266 3.645430 0.000000 2.914974 4.158850 5.162307 5.160877 4.190057 2.945455 6.158108 2.300530 4.583660 6.149024 4.602915 2.327567 4.188358 4.951855 3.744936 4.228084 3.858069 5.171874 5.881809 6.517523 6.641747 5.381275 3.465178 4.463566 4.007065 5.094905 2.106773 2.454173 3.647265 4.610109 1.097428 0.000000 C13H15BNO2(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 0 212.95559999999995 AuxInfo=1/0/N:3,2,4,25,27,29,31,1,5,23,12,6,24;13,19,16,18/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/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HOCHHHC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s16;s18;s19;s19;s19;;s23;s23;s25;s23;s27;s12s25;s29;s12s27;s31;/rC:-2.1312,-1.7496,-.1984;-3.5047,-1.613,-.1921;-4.0788,-.4537,.335;-3.2314,.5415,.8215;-1.8618,.3617,.771;-1.3107,-.7798,.2825;-5.1623,-.3276,.3583;-1.637,-2.6469,-.5694;-4.1193,-2.4219,-.5881;-3.6244,1.4759,1.2231;-1.1597,1.1407,1.0708;.1926,-.9427,.2421;-.7223,1.82,-1.9818;-1.6748,2.3046,-1.757;-.6392,1.197,-2.872;.3357,1.9715,-1.1839;1.3011,1.4951,-1.3993;.2753,2.6704,-.0293;1.5115,3.1031,.4934;1.9549,3.8899,-.1396;1.3157,3.5174,1.4902;2.2203,2.2638,.5868;3.0798,-1.171,.1215;4.311,-1.2489,.0578;2.423,-.4391,1.213;3.1117,-.027,1.9587;2.2262,-1.8037,-.8939;2.7765,-2.3216,-1.6864;1.0681,-.2876,1.3033;.6789,.268,2.1656;.8616,-1.7437,-.869;.3242,-2.2254,-1.6957; 0.6519342 0.3450807 0.2678845 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= 329 329 329 329 329 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -733.634183026742 -733.634183027 1 0.8014 7.259553850067e+02 -3.961094993271e+03 1.372849115695e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637842 LenY= 1572528501 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. 0.8014 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9628 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.09D-14 1.01D-09 XBig12= 5.40D+02 1.79D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.09D-14 1.01D-09 XBig12= 5.92D+01 1.87D+00. 96 vectors produced by pass 2 Test12= 3.09D-14 1.01D-09 XBig12= 3.92D+00 6.21D-01. 96 vectors produced by pass 3 Test12= 3.09D-14 1.01D-09 XBig12= 8.02D-02 4.17D-02. 96 vectors produced by pass 4 Test12= 3.09D-14 1.01D-09 XBig12= 9.93D-04 3.80D-03. 96 vectors produced by pass 5 Test12= 3.09D-14 1.01D-09 XBig12= 1.29D-05 4.09D-04. 96 vectors produced by pass 6 Test12= 3.09D-14 1.01D-09 XBig12= 1.19D-07 2.77D-05. 62 vectors produced by pass 7 Test12= 3.09D-14 1.01D-09 XBig12= 1.15D-09 2.41D-06. 20 vectors produced by pass 8 Test12= 3.09D-14 1.01D-09 XBig12= 9.29D-12 2.11D-07. 3 vectors produced by pass 9 Test12= 3.09D-14 1.01D-09 XBig12= 7.38D-14 1.67D-08. 1 vectors produced by pass 10 Test12= 3.09D-14 1.01D-09 XBig12= 7.81D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 9.07D-15 Solved reduced A of dimension 758 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.275 -19.015 138.833 1.173 29.129 124.167 341.606 -13.626 156.938 5.752 35.462 146.906 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 C C C C C N H H H H H B C H H C H O C H H H C O 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 17 13 1 1 1 13 17 13 1 13 1 13 1 13 1 0.03343 -0.01948 0.03005 -0.01954 0.03204 -0.04588 -0.00246 -0.00201 0.00094 0.00098 -0.00201 0.04198 0.00172 -0.00005 -0.00007 0.00011 0.00023 -0.00077 0.00003 -0.00002 0.00002 -0.00002 -0.03557 0.10298 0.03339 -0.00329 0.03370 -0.00331 -0.03573 0.00111 -0.03687 0.00120 37.57730 -21.89730 33.77890 -21.96426 36.01427 -14.82514 -10.99972 -8.96874 4.19342 4.38142 -8.96559 60.22055 1.93604 -0.20391 -0.30390 0.12469 1.02040 0.46691 0.03492 -0.08705 0.08091 -0.06922 -39.98296 -62.42843 37.53571 -14.69934 37.88843 -14.80485 -40.16620 4.96770 -41.45349 5.36567 13.40851 -7.81350 12.05315 -7.83739 12.85079 -5.28998 -3.92497 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-0.2188 0.8951 0.3886 0.9741 0.1772 0.1402 -0.0727 0.032 0.0406 -9.751 4.301 5.451 -3.48 1.535 1.945 -3.253 1.435 1.818 4 C 13 -0.1266 0.9293 0.3469 0.9873 0.0842 0.1346 -0.0958 -0.3596 0.9282 -0.0765 -0.0727 0.1492 -10.27 -9.751 20.021 -3.664 -3.48 7.144 -3.426 -3.253 6.678 5 C 13 -0.0375 -0.4948 0.8682 0.9935 -0.1116 -0.0207 0.1071 0.8618 0.4958 -0.0963 0.0423 0.054 -3.713 1.631 2.082 -1.325 0.582 0.743 -1.238 0.544 0.694 6 N 14 0.1142 0.9049 0.41 -0.0263 -0.4098 0.9118 0.9931 -0.1149 -0.023 -0.0122 -3.0E-4 0.0125 -6.517 -0.178 6.695 -2.325 -0.064 2.389 -2.174 -0.059 2.233 7 H 1 0.9185 0.3803 0.1085 0.1355 -0.5605 0.817 -0.3716 0.7357 0.5663 -0.0055 -0.0039 0.0094 -2.931 -2.078 5.009 -1.046 -0.741 1.787 -0.978 -0.693 1.671 8 H 1 -0.0213 -0.3957 0.9181 0.4607 0.8112 0.3603 0.8873 -0.4306 -0.165 -0.0024 -0.002 0.0044 -1.278 -1.05 2.328 -0.456 -0.375 0.831 -0.426 -0.35 0.777 9 H 1 0.0156 -0.532 0.8466 -0.2447 0.8189 0.5191 0.9695 0.2152 0.1174 -0.0024 -0.0021 0.0045 -1.288 -1.128 2.416 -0.46 -0.402 0.862 -0.43 -0.376 0.806 10 H 1 0.8134 -0.5472 -0.1973 -0.1576 -0.5338 0.8308 0.56 0.6447 0.5204 -0.0055 -0.0039 0.0094 -2.926 -2.087 5.013 -1.044 -0.745 1.789 -0.976 -0.696 1.672 11 H 1 0.0585 0.5628 0.8245 0.9959 -0.09 -0.0092 0.0691 0.8217 -0.5658 -0.1005 -0.0942 0.1947 -17.204 -16.13 33.335 -6.139 -5.756 11.895 -5.739 -5.381 11.119 12 B 11 0.2376 0.5425 0.8057 0.9712 -0.1497 -0.1856 0.02 0.8266 -0.5624 -0.0061 -0.0048 0.0109 -0.82 -0.646 1.466 -0.293 -0.231 0.523 -0.274 -0.216 0.489 13 C 13 0.3174 0.623 0.7149 0.8944 0.0538 -0.444 -0.3151 0.7804 -0.5401 -0.002 -2.0E-4 0.0022 -1.088 -0.088 1.176 -0.388 -0.031 0.42 -0.363 -0.029 0.392 14 H 1 0.7126 0.6727 0.1991 0.6846 -0.6045 -0.4074 0.1537 -0.4266 0.8913 -0.0014 -9.0E-4 0.0023 -0.762 -0.466 1.228 -0.272 -0.166 0.438 -0.254 -0.155 0.41 15 H 1 -0.3817 -0.2564 0.888 0.5174 0.7368 0.4352 0.7659 -0.6256 0.1486 -0.0017 -2.0E-4 0.0019 -0.226 -0.031 0.256 -0.081 -0.011 0.092 -0.075 -0.01 0.086 16 C 13 0.0335 0.5406 0.8406 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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) 0 2-A -733.634183 0.801445 0. 0.751913 2.175E-9 5.184E-6 0.2583406 0.2752574 -733.3589257 -733.3579815 -733.4229728 2.8005176,-4.2977903,1.4972727,11.7618243,1.4607845,5.4081543 C01 [X(C13H15B1N1O2)] -3.3493842 1.5593754 0.202636 -1.4658696 0.4612651 0.0226017 -0.4710374 0.3142714 0.0500957 -0.7381208 0.3302109 0.062629 0.6921025 -0.0812627 0.0731425 -0.3627959 0.0355926 0.0399679 -0.1280662 0.0771035 -0.0678301 -0.8170823 0.3449546 0.0629502 0.3422356 -0.0569256 0.0306571 0.060744 0.0565127 -0.0426027 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-0.000003027 212.95559999999995 AuxInfo=1/0/N:3,2,4,25,27,29,31,1,5,23,12,6,24;13,19,16,18/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/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HOCHHHC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s16;s18;s19;s19;s19;;s23;s23;s25;s23;s27;s12s25;s29;s12s27;s31;/rC:-2.5169,-1.1282,-.3132;-3.7988,-.6164,-.2976;-4.0363,.6275,.2922;-2.953,1.3215,.8307;-1.6862,.7717,.7686;-1.4665,-.4508,.2183;-5.0426,1.0478,.3238;-2.2858,-2.1067,-.7329;-4.608,-1.2011,-.736;-3.0771,2.3059,1.2827;-.8,1.3085,1.1092;-.0669,-1.0221,.167;-.1497,1.9985,-1.9028;-.9336,2.7159,-1.6508;-.2303,1.4244,-2.8255;.8978,1.8085,-1.0993;1.6962,1.0949,-1.3415;1.0177,2.4352,.0914;2.3182,2.48,.6351;2.9708,3.1449,.0449;2.2312,2.8795,1.6531;2.7652,1.4732,.682;2.6453,-2.0359,.0303;3.8075,-2.449,-.0392;2.2022,-1.2087,1.1607;2.9679,-1.0435,1.9266;1.6638,-2.3528,-1.0167;2.0597,-2.9609,-1.8368;.9413,-.6921,1.2609;.7096,-.0963,2.1526;.3691,-1.9179,-.9867;-.2694,-2.1876,-1.8375; Gaussian 16 30-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C13H15BNO2)] 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 0 212.95559999999995 AuxInfo=1/0/N:3,2,4,25,27,29,31,1,5,23,12,6,24;13,19,16,18/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/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HOCHHHC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s16;s18;s19;s19;s19;;s23;s23;s25;s23;s27;s12s25;s29;s12s27;s31;/rC:-2.5169,-1.1282,-.3132;-3.7988,-.6164,-.2976;-4.0363,.6275,.2922;-2.953,1.3215,.8307;-1.6862,.7717,.7686;-1.4665,-.4508,.2183;-5.0426,1.0478,.3238;-2.2858,-2.1067,-.7329;-4.608,-1.2011,-.736;-3.0771,2.3059,1.2827;-.8,1.3085,1.1092;-.0669,-1.0221,.167;-.1497,1.9985,-1.9028;-.9336,2.7159,-1.6508;-.2303,1.4244,-2.8255;.8978,1.8086,-1.0993;1.6962,1.0949,-1.3415;1.0177,2.4352,.0914;2.3182,2.48,.6351;2.9708,3.1449,.0449;2.2312,2.8795,1.6531;2.7652,1.4732,.682;2.6453,-2.0359,.0303;3.8075,-2.449,-.0392;2.2022,-1.2087,1.1607;2.9679,-1.0435,1.9266;1.6638,-2.3528,-1.0167;2.0597,-2.9609,-1.8368;.9413,-.6921,1.2609;.7096,-.0963,2.1526;.3691,-1.9179,-.9867;-.2694,-2.1876,-1.8375; chk=16_adduct_OMe_2.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 16 12 1 1 1 12 16 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 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 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 1 1 1 0 0 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 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 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_OMe_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 837 A 737 A 737 1122 837 61 60 1128.6806581687 32 32 32 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 -0.0243486266 0.000000 1.380296 0.000000 2.399442 1.396982 0.000000 2.738550 2.396620 1.394658 0.000000 2.338792 2.743419 2.402177 1.382347 0.000000 1.358256 2.394388 2.787827 2.392861 1.358512 0.000000 3.394083 2.168625 1.091050 2.167554 3.396973 3.878874 0.000000 1.089481 2.167821 3.404504 3.826522 3.301337 2.077967 4.320584 0.000000 2.134619 1.090357 2.174305 3.399518 3.833047 3.367900 2.523763 2.492569 0.000000 3.828059 3.399774 2.172212 1.090347 2.133682 3.365477 2.523092 4.915273 4.326443 0.000000 3.302785 3.831020 3.406566 2.170998 1.090662 2.081539 4.322572 4.154977 4.919680 2.491989 0.000000 2.498932 3.782498 4.300324 3.776577 2.490335 1.512570 5.391373 2.628620 4.633491 4.624015 2.618493 0.000000 4.231662 4.767605 4.669375 3.973528 3.317028 3.497416 5.459123 4.773294 5.610304 4.337224 3.157684 3.662655 0.000000 4.367347 4.598382 4.214698 3.490066 3.193809 3.715588 4.854481 5.092050 5.448095 3.656275 3.101003 4.245989 1.092074 0.000000 4.249240 4.825850 4.983991 4.559756 3.932379 3.782730 5.763482 4.590510 5.515752 5.075286 3.977387 3.868765 1.089720 1.882152 0.000000 4.571966 5.346092 5.260811 4.334849 3.352853 3.525681 6.155671 5.059501 6.285203 4.660570 2.830193 3.247576 1.333745 2.116897 2.097601 0.000000 4.873430 5.849192 5.979038 5.136661 3.999790 3.850297 6.941703 5.145580 6.736583 5.580090 3.504656 3.141008 2.130472 3.104679 2.454046 1.097928 0.000000 5.035428 5.715082 5.371303 4.189696 3.246132 3.810030 6.221443 5.676403 6.749522 4.266480 2.368419 3.624239 2.351707 2.630881 3.329856 1.350939 2.076126 0.000000 6.107079 6.919117 6.627829 5.400527 4.355616 4.804844 7.505268 6.641160 7.962524 5.436724 3.364533 4.262853 3.572535 3.981778 4.425472 2.340186 2.492448 1.410233 0.000000 6.964395 7.751873 7.449664 6.247709 5.276739 5.713867 8.287962 7.470982 8.771292 6.229966 4.327120 5.158104 3.852955 4.278241 4.631051 2.718906 2.783744 2.078548 1.102882 0.000000 6.517103 7.237867 6.797397 5.475369 4.535571 5.179004 7.617763 7.138465 8.314637 5.351950 3.457171 4.765689 4.369098 4.577977 5.313581 3.240468 3.526858 2.026978 1.097040 1.789881 0.000000 5.971478 6.957828 6.864913 5.722153 4.507204 4.671583 7.827583 6.350558 7.970341 5.931781 3.594464 3.809493 3.931093 4.546074 4.612797 2.602428 2.319562 2.080371 1.102551 1.800726 1.790506 0.000000 5.252716 6.606724 7.197657 6.576811 5.214430 4.410785 8.288555 4.990317 7.341329 7.291498 4.921302 2.898744 5.275024 6.181815 5.329090 4.371510 3.547529 4.758607 4.567960 5.191053 5.192921 3.571146 0.000000 6.466686 7.828160 8.432033 7.789588 6.419211 5.645696 9.522801 6.142175 8.536011 8.470745 6.055251 4.133932 6.237989 7.193821 6.250658 5.264675 4.325813 5.626327 5.193005 5.656707 5.808719 4.121886 1.235338 0.000000 4.944622 6.203952 6.560835 5.752138 4.381276 3.862883 7.634116 4.953180 7.069402 6.343337 3.918159 2.484158 5.020260 5.756784 5.361046 3.989149 3.438620 3.978042 3.727754 4.559561 4.117849 2.781879 1.469208 2.356933 0.000000 5.925186 7.135658 7.383937 6.469308 5.128073 4.788919 8.432771 5.983693 8.031749 6.940824 4.516340 3.508101 5.799851 6.492550 6.237199 4.645040 4.107460 4.390126 3.808596 4.591704 4.000972 2.815015 2.164501 2.558274 1.095548 0.000000 4.412844 5.776826 6.564003 6.182892 4.916537 3.865417 7.637868 3.967424 6.382876 7.033249 4.898388 2.483387 4.796654 5.730657 4.596415 4.232064 3.463113 4.956862 5.148974 5.749733 5.901368 4.328562 1.469650 2.357965 2.517899 3.475320 0.000000 5.160044 6.495198 7.387174 7.112100 5.895132 4.791470 8.436890 4.564199 6.983388 7.991081 5.923183 3.506681 5.429696 6.420336 5.045082 4.964023 4.102054 5.824265 5.981632 6.453776 6.805785 5.148097 2.164374 2.558913 3.475008 4.320253 1.095070 0.000000 3.824625 4.990313 5.239889 4.405189 3.047809 2.634939 6.301850 4.048511 5.919615 5.013589 2.656603 1.523803 4.294040 4.858803 4.748814 3.438874 3.245908 3.339719 3.514159 4.507743 3.817564 2.889656 2.494762 3.604403 1.366259 2.161880 2.909828 3.999242 0.000000 4.189969 5.157477 5.148651 4.143974 2.899812 2.933039 6.143444 4.619526 6.151551 4.567948 2.311077 2.324353 4.644684 5.007461 5.289411 3.773466 3.821191 3.279034 3.395215 4.478909 3.379356 2.975155 3.466039 4.464983 2.109283 2.459317 4.005813 5.093542 1.097198 0.000000 3.066942 4.420327 5.246072 4.983214 3.812993 2.640727 6.308624 2.673628 5.034675 5.904768 4.020991 1.524294 4.055425 4.859020 3.861543 3.765428 3.311201 4.531284 5.076418 5.784857 5.783632 4.474932 2.495902 3.605902 2.911117 4.000732 1.366177 2.160788 2.623266 3.645430 0.000000 2.914974 4.158850 5.162307 5.160877 4.190057 2.945455 6.158108 2.300530 4.583660 6.149024 4.602915 2.327567 4.188358 4.951855 3.744936 4.228084 3.858069 5.171874 5.881809 6.517523 6.641747 5.381275 3.465178 4.463566 4.007065 5.094905 2.106773 2.454173 3.647265 4.610109 1.097428 0.000000 C13H15BNO2(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 0 212.95559999999995 AuxInfo=1/0/N:3,2,4,25,27,29,31,1,5,23,12,6,24;13,19,16,18/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/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HOCHHHC3O1C3HC3HC3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s16;s18;s19;s19;s19;;s23;s23;s25;s23;s27;s12s25;s29;s12s27;s31;/rC:-2.1312,-1.7496,-.1984;-3.5047,-1.613,-.1921;-4.0788,-.4537,.335;-3.2314,.5415,.8215;-1.8618,.3617,.771;-1.3107,-.7798,.2825;-5.1623,-.3276,.3583;-1.637,-2.6469,-.5694;-4.1193,-2.4219,-.5881;-3.6244,1.4759,1.2231;-1.1597,1.1407,1.0708;.1926,-.9427,.2421;-.7223,1.82,-1.9818;-1.6748,2.3046,-1.757;-.6392,1.197,-2.872;.3357,1.9715,-1.1839;1.3011,1.4951,-1.3993;.2753,2.6704,-.0293;1.5115,3.1031,.4934;1.9549,3.8899,-.1396;1.3157,3.5174,1.4902;2.2203,2.2638,.5868;3.0798,-1.171,.1215;4.311,-1.2489,.0578;2.423,-.4391,1.213;3.1117,-.027,1.9587;2.2262,-1.8037,-.8939;2.7765,-2.3216,-1.6864;1.0681,-.2876,1.3033;.6789,.268,2.1656;.8616,-1.7437,-.869;.3242,-2.2254,-1.6957; 0.6519342 0.3450807 0.2678845 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= 828 828 828 828 828 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -734.063042845354 -734.246384982986 -0.183342137632 -734.436194098792 -0.189809115806 -734.436453549956 -0.000259451165 -734.436506893432 -0.000053343476 -734.436527312235 -0.000020418803 -734.436530835442 -0.000003523207 -734.436532864877 -0.000002029435 -734.436534446504 -0.000001581627 -734.436535078305 -0.000000631801 -734.436535248982 -0.000000170677 -734.436535327992 -0.000000079010 -734.436535366739 -0.000000038747 -734.436535379815 -0.000000013076 -734.436535382627 -0.000000002811 -734.436535383442 -0.000000000815 -734.436535383748 -0.000000000306 -734.436535383892 -0.000000000143 -734.436535383871 0.000000000021 -734.436535384 19 0.7963 7.305286995287e+02 -3.967108616121e+03 1.373487071666e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571444824 LenY= 1570743418 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. 0.7963 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 C C C C C N H H H H H B C H H C H O C H H H C O 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 17 13 1 1 1 13 17 13 1 13 1 13 1 13 1 0.01553 -0.00919 0.01032 -0.00906 0.01411 -0.02789 -0.00229 -0.00189 0.00086 0.00091 -0.00191 0.01187 0.00071 -0.00005 -0.00007 0.00032 0.00021 -0.00059 -0.00006 -0.00002 0.00002 -0.00002 -0.02299 0.03294 0.00883 -0.00313 0.00902 -0.00313 -0.02009 0.00095 -0.02062 0.00103 17.45445 -10.33136 11.59694 -10.18892 15.85902 -9.01233 -10.25776 -8.44472 3.85442 4.04949 -8.51648 17.02430 0.80173 -0.21685 -0.29119 0.35781 0.95116 0.35513 -0.06370 -0.08952 0.08996 -0.08560 -25.84131 -19.97099 9.93154 -14.00993 10.14028 -13.99915 -22.58352 4.25947 -23.17767 4.58660 6.22818 -3.68649 4.13808 -3.63566 5.65889 -3.21582 -3.66022 -3.01329 1.37535 1.44496 -3.03889 6.07470 0.28608 -0.07738 -0.10390 0.12768 0.33940 0.12672 -0.02273 -0.03194 0.03210 -0.03055 -9.22082 -7.12615 3.54382 -4.99909 3.61830 -4.99525 -8.05836 1.51989 -8.27037 1.63661 5.82218 -3.44617 3.86832 -3.39866 5.29000 -3.00619 -3.42162 -2.81686 1.28570 1.35076 -2.84079 5.67870 0.26743 -0.07233 -0.09713 0.11935 0.31727 0.11846 -0.02125 -0.02986 0.03001 -0.02855 -8.61973 -6.66161 3.31281 -4.67321 3.38243 -4.66961 -7.53305 1.42081 -7.73124 1.52992 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 -0.069336 0.036799 -0.080582 0.038736 -0.069224 0.047314 0.011166 -0.002876 0.003005 0.004023 -0.000631 -0.097401 -0.005086 -0.000098 -0.001110 0.000789 -0.000583 -0.000268 -0.000451 -0.000543 -0.000520 -0.001172 0.029001 -0.575146 -0.115588 -0.005862 -0.116590 -0.009393 0.041657 0.003011 0.045633 0.002235 -0.037056 0.013256 -0.043906 0.014441 -0.046242 0.019159 -0.009505 0.002466 -0.000788 -0.001728 0.000859 0.103014 0.005828 0.000556 -0.000532 0.000494 0.001704 0.004112 0.002420 0.001462 0.001272 0.003857 -0.016359 0.657972 0.129848 -0.000016 0.128019 0.001848 -0.055538 -0.002488 -0.057191 -0.001805 0.106392 -0.050055 0.124488 -0.053177 0.115466 -0.066473 -0.001661 0.000411 -0.002217 -0.002294 -0.000228 -0.005612 -0.000742 -0.000458 0.001641 -0.001283 -0.001121 -0.003845 -0.001969 -0.000919 -0.000751 -0.002685 -0.012642 -0.082825 -0.014260 0.005877 -0.011429 0.007545 0.013882 -0.000523 0.011558 -0.000430 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 -0.005883 -0.002686 0.002193 -0.001208 0.008019 -0.001889 -0.002522 -0.003619 -0.002242 0.001281 0.004737 0.016772 0.000033 -0.000963 -0.000500 -0.001272 0.000164 -0.002899 -0.000821 0.000101 -0.000089 -0.000838 -0.002368 0.031978 0.016533 0.007012 0.005068 -0.005226 -0.012705 0.001330 -0.001337 -0.001929 0.011188 -0.001174 -0.006910 0.006492 -0.020323 0.005699 -0.000819 -0.002818 -0.000820 0.000674 0.003997 -0.011999 -0.000362 -0.000003 0.000402 0.000808 -0.000224 0.001152 -0.000002 -0.000022 0.000030 0.000322 -0.001196 -0.019871 -0.008252 0.010727 -0.004017 -0.008453 0.003396 0.003684 0.002904 -0.003592 -0.080580 0.038794 -0.096806 0.038246 -0.073953 0.069394 -0.004427 0.005197 0.000682 0.000400 0.004104 -0.143296 -0.008130 -0.001840 -0.001326 0.000171 -0.003169 0.000888 0.000331 -0.000193 0.000731 0.000500 0.013959 -0.776577 -0.150931 0.004856 -0.151551 0.006899 0.044846 0.002283 0.048614 0.003057 0.2308 0.8932 0.386 0.9712 -0.1873 -0.1472 0.0592 -0.4088 0.9107 -0.0734 -0.0699 0.1433 -9.849 -9.38 19.229 -3.514 -3.347 6.861 -3.285 -3.129 6.414 1 C 13 -9.0E-4 -0.4288 0.9034 0.4132 0.8225 0.3908 0.9106 -0.3737 -0.1765 -0.0685 0.0303 0.0381 -9.188 4.072 5.117 -3.279 1.453 1.826 -3.065 1.358 1.707 2 C 13 0.1178 0.9023 0.4147 0.9926 -0.1191 -0.0228 -0.0288 -0.4143 0.9097 -0.0881 -0.0807 0.1688 -11.824 -10.827 22.651 -4.219 -3.863 8.082 -3.944 -3.612 7.556 3 C 13 -0.0585 -0.4094 0.9105 -0.1974 0.8988 0.3914 0.9786 0.1568 0.1334 -0.0708 0.0314 0.0394 -9.499 4.209 5.291 -3.39 1.502 1.888 -3.169 1.404 1.765 4 C 13 -0.0331 0.9329 0.3587 0.9944 -0.0055 0.1059 -0.1008 -0.3602 0.9274 -0.075 -0.0714 0.1464 -10.06 -9.586 19.645 -3.59 -3.42 7.01 -3.356 -3.197 6.553 5 C 13 -0.0386 -0.4867 0.8727 0.9935 -0.1122 -0.0187 0.107 0.8663 0.4879 -0.1054 0.0474 0.058 -4.066 1.829 2.237 -1.451 0.653 0.798 -1.356 0.61 0.746 6 N 14 0.1141 0.9071 0.4052 -0.0252 -0.4051 0.9139 0.9932 -0.1145 -0.0233 -0.0118 3.0E-4 0.0115 -6.296 0.173 6.123 -2.247 0.062 2.185 -2.1 0.058 2.042 7 H 1 0.9209 0.3657 0.1352 0.1172 -0.5904 0.7986 -0.3718 0.7195 0.5865 -0.0047 -0.0038 0.0086 -2.522 -2.052 4.574 -0.9 -0.732 1.632 -0.841 -0.684 1.526 8 H 1 -0.0277 -0.4027 0.9149 0.45 0.8123 0.3711 0.8926 -0.422 -0.1587 -0.0025 -0.0017 0.0042 -1.33 -0.917 2.246 -0.474 -0.327 0.802 -0.443 -0.306 0.749 9 H 1 -0.0022 -0.4568 0.8896 -0.2384 0.8642 0.4432 0.9712 0.2111 0.1108 -0.0025 -0.0019 0.0044 -1.335 -1.001 2.336 -0.476 -0.357 0.834 -0.445 -0.334 0.779 10 H 1 0.8268 -0.4812 -0.2913 -0.0786 -0.6116 0.7873 0.557 0.628 0.5435 -0.0048 -0.0038 0.0086 -2.559 -2.035 4.594 -0.913 -0.726 1.639 -0.854 -0.679 1.532 11 H 1 0.0598 0.5638 0.8237 0.9959 -0.0902 -0.0105 0.0684 0.821 -0.5669 -0.1046 -0.0988 0.2034 -17.903 -16.915 34.818 -6.388 -6.036 12.424 -5.972 -5.642 11.614 12 B 11 0.228 0.542 0.8089 0.9736 -0.1389 -0.1814 0.014 0.8288 -0.5593 -0.0063 -0.005 0.0113 -0.844 -0.674 1.518 -0.301 -0.241 0.542 -0.282 -0.225 0.506 13 C 13 0.3082 0.6221 0.7197 0.8947 0.0676 -0.4416 -0.3234 0.78 -0.5357 -0.0021 -2.0E-4 0.0022 -1.094 -0.091 1.184 -0.39 -0.032 0.423 -0.365 -0.03 0.395 14 H 1 0.7269 0.6604 0.1882 0.6666 -0.6129 -0.4243 0.1649 -0.4339 0.8857 -0.0015 -9.0E-4 0.0024 -0.779 -0.483 1.262 -0.278 -0.172 0.45 -0.26 -0.161 0.421 15 H 1 -0.4248 -0.3062 0.852 0.4869 0.7161 0.5001 0.7632 -0.6272 0.1551 -0.0017 -3.0E-4 0.002 -0.235 -0.034 0.268 -0.084 -0.012 0.096 -0.078 -0.011 0.089 16 C 13 0.0381 0.5429 0.8389 0.9975 -0.0707 4.0E-4 0.0596 0.8368 -0.5442 -0.0032 -6.0E-4 0.0038 -1.698 -0.317 2.015 -0.606 -0.113 0.719 -0.566 -0.106 0.672 17 H 1 -0.389 -0.2215 0.8942 0.8093 0.3815 0.4466 -0.4401 0.8974 0.0308 -0.0046 -0.001 0.0056 0.33 0.072 -0.403 0.118 0.026 -0.144 0.11 0.024 -0.134 18 O 17 -0.0427 -0.0826 0.9957 0.9661 0.2505 0.0622 -0.2545 0.9646 0.0691 -0.002 -7.0E-4 0.0027 -0.268 -0.089 0.357 -0.096 -0.032 0.127 -0.089 -0.03 0.119 19 C 13 0.0362 0.0786 0.9962 0.9981 -0.0531 -0.032 0.0504 0.9955 -0.0804 -9.0E-4 -5.0E-4 0.0015 -0.499 -0.292 0.791 -0.178 -0.104 0.282 -0.166 -0.097 0.264 20 H 1 -0.1188 -0.309 0.9436 0.9922 -0.0013 0.1245 -0.0372 0.9511 0.3067 -0.001 -5.0E-4 0.0015 -0.531 -0.276 0.806 -0.189 -0.098 0.288 -0.177 -0.092 0.269 21 H 1 -0.2412 -0.1025 0.965 0.958 0.1335 0.2536 -0.1549 0.9857 0.066 -0.0028 -0.0012 0.004 -1.504 -0.642 2.146 -0.537 -0.229 0.766 -0.502 -0.214 0.716 22 H 1 0.0173 0.7532 -0.6576 0.0827 0.6543 0.7517 0.9964 -0.0674 -0.0509 -0.0286 -6.0E-4 0.0292 -3.838 -0.083 3.921 -1.369 -0.03 1.399 -1.28 -0.028 1.308 23 C 13 0.9965 -0.0616 -0.0569 0.081 0.5304 0.8439 0.0218 0.8455 -0.5335 -0.576 -0.5728 1.1488 41.678 41.447 -83.125 14.872 14.789 -29.661 13.902 13.825 -27.728 24 O 17 0.9704 -0.17 -0.1717 0.2355 0.5075 0.8289 0.0537 0.8448 -0.5324 -0.117 -0.109 0.226 -15.703 -14.628 30.331 -5.603 -5.22 10.823 -5.238 -4.879 10.117 25 C 13 0.8623 -0.3061 -0.4034 0.0481 0.8425 -0.5366 0.5041 0.4433 0.7412 -0.0134 -0.0027 0.0161 -7.133 -1.445 8.578 -2.545 -0.516 3.061 -2.379 -0.482 2.861 26 H 1 0.9967 0.0266 0.0762 -0.0785 0.5391 0.8386 0.0188 0.8418 -0.5394 -0.1168 -0.1085 0.2252 -15.668 -14.556 30.225 -5.591 -5.194 10.785 -5.226 -4.855 10.082 27 C 13 0.9311 0.1758 0.3197 0.0269 0.8407 -0.5408 -0.3638 0.5122 0.778 -0.0133 -0.0028 0.016 -7.087 -1.471 8.558 -2.529 -0.525 3.054 -2.364 -0.491 2.855 28 H 1 0.1064 0.8937 -0.4358 0.3011 0.3887 0.8708 0.9476 -0.2239 -0.2277 -0.0789 0.0351 0.0438 -10.59 4.707 5.883 -3.779 1.68 2.099 -3.532 1.57 1.962 29 C 13 0.2019 0.7266 -0.6567 -0.5734 0.6313 0.5222 0.794 0.2711 0.5441 -0.0042 -0.0018 0.006 -2.231 -0.965 3.196 -0.796 -0.344 1.14 -0.744 -0.322 1.066 30 H 1 0.0197 0.8877 -0.4599 -0.2051 0.4538 0.8672 0.9785 0.0772 0.191 -0.0824 0.0363 0.0461 -11.058 4.873 6.185 -3.946 1.739 2.207 -3.689 1.625 2.063 31 C 13 PT8746.500S 2024-06-30T21:12:34.000 -19.28704 -19.19454 -14.53407 -10.37520 -10.37128 -10.34932 -10.34280 -10.34156 -10.33971 -10.33624 -10.32517 -10.27237 -10.27192 -10.27170 -10.25877 -10.25866 -6.82829 -1.17745 -1.11975 -1.09764 -0.95853 -0.91555 -0.88754 -0.87204 -0.82859 -0.78501 -0.78438 -0.78014 -0.73181 -0.68233 -0.67575 -0.66581 -0.62350 -0.62105 -0.60545 -0.60028 -0.57845 -0.57006 -0.56390 -0.55840 -0.55432 -0.52699 -0.50498 -0.49530 -0.49459 -0.49243 -0.48548 -0.47572 -0.47241 -0.45911 -0.44305 -0.43692 -0.43355 -0.41825 -0.39204 -0.38439 -0.36956 -0.32792 -0.31521 -0.30445 -0.22091 -0.03527 0.00746 0.06725 0.07995 0.09784 0.11167 0.11835 0.12001 0.13307 0.13929 0.14118 0.15156 0.15570 0.15689 0.16756 0.17153 0.18395 0.18669 0.18906 0.19415 0.20049 0.21514 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1.01502 1.02192 1.02663 1.03370 1.04188 1.05383 1.05719 1.06745 1.08181 1.08998 1.09813 1.10023 1.11588 1.11859 1.12440 1.13591 1.13904 1.14516 1.14938 1.15608 1.16344 1.17638 1.18028 1.18316 1.19346 1.20233 1.20513 1.21337 1.21518 1.21948 1.22759 1.23624 1.24607 1.26036 1.26766 1.28036 1.28772 1.29415 1.30271 1.31276 1.31872 1.32654 1.33177 1.33804 1.34382 1.35286 1.35841 1.36451 1.37291 1.38066 1.38984 1.39559 1.40706 1.40795 1.41224 1.41893 1.42744 1.43598 1.44514 1.45231 1.46040 1.46899 1.47578 1.47791 1.48873 1.49720 1.49794 1.50147 1.51113 1.52112 1.52359 1.53570 1.53952 1.54750 1.55816 1.56262 1.56506 1.57585 1.57984 1.59450 1.59967 1.60736 1.61674 1.63023 1.63762 1.64397 1.65933 1.66560 1.68751 1.69266 1.70085 1.70411 1.71427 1.72320 1.72419 1.73523 1.75075 1.75253 1.76784 1.77515 1.79099 1.79520 1.80428 1.80915 1.81984 1.83390 1.84938 1.85939 1.86176 1.86574 1.88658 1.89600 1.89860 1.90761 1.92580 1.93143 1.94048 1.95370 1.97269 1.98256 1.99771 2.01316 2.01765 2.02385 2.04286 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6.75243 6.80144 6.82772 6.87514 6.93634 6.93893 6.98101 7.07635 7.22131 7.26892 7.37519 7.54717 15.98645 22.99985 23.02859 23.11078 23.19135 23.22225 23.25514 23.30438 23.31453 23.49730 23.66287 23.70284 23.83206 23.84312 33.06183 44.11675 44.42515 -19.28703 -19.18795 -14.53533 -10.37362 -10.36970 -10.34757 -10.34283 -10.34237 -10.34054 -10.33623 -10.32588 -10.27160 -10.27009 -10.26965 -10.25992 -10.25985 -6.82592 -1.17745 -1.11948 -1.08448 -0.95692 -0.91314 -0.88192 -0.87196 -0.82603 -0.78454 -0.77981 -0.77914 -0.72575 -0.68079 -0.67556 -0.66287 -0.62231 -0.61649 -0.60522 -0.59902 -0.57647 -0.56902 -0.56343 -0.55657 -0.55333 -0.52307 -0.50370 -0.49480 -0.49255 -0.49099 -0.48421 -0.47557 -0.45418 -0.45102 -0.44100 -0.43352 -0.42791 -0.41717 -0.38610 -0.38107 -0.34091 -0.32184 -0.31408 -0.29674 -0.03754 0.00059 0.01131 0.07840 0.08450 0.09841 0.11700 0.11973 0.13179 0.13482 0.13922 0.14261 0.15219 0.15687 0.15734 0.17062 0.17319 0.18444 0.18701 0.18974 0.19452 0.20100 0.21569 0.22124 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1.02280 1.02762 1.03459 1.04227 1.05529 1.05837 1.06904 1.08260 1.09078 1.09869 1.10113 1.11706 1.12040 1.12546 1.13668 1.14115 1.14625 1.15094 1.15710 1.16460 1.17700 1.18085 1.18503 1.19448 1.20316 1.20656 1.21454 1.21530 1.22044 1.22867 1.23719 1.24792 1.26166 1.26846 1.28147 1.28958 1.29512 1.30449 1.31368 1.32042 1.32763 1.33329 1.33941 1.34509 1.35421 1.35949 1.36581 1.37479 1.38207 1.39114 1.39642 1.40921 1.40981 1.41462 1.41990 1.42902 1.43723 1.44709 1.45357 1.46095 1.47056 1.47699 1.47927 1.48954 1.49791 1.49962 1.50249 1.51194 1.52263 1.52535 1.53664 1.54192 1.54848 1.55883 1.56448 1.56607 1.57713 1.58125 1.59613 1.60044 1.60891 1.61879 1.63123 1.64022 1.64785 1.66092 1.66731 1.69027 1.69522 1.70389 1.70589 1.71707 1.72479 1.72744 1.73673 1.75367 1.75471 1.76999 1.77711 1.79304 1.79717 1.80608 1.80994 1.82098 1.83536 1.85138 1.86076 1.86275 1.86740 1.88795 1.89731 1.90161 1.90982 1.92775 1.93479 1.94368 1.95592 1.97519 1.98595 1.99893 2.01577 2.01947 2.02684 2.04544 2.06705 2.07627 2.09073 2.09865 2.10782 2.11850 2.13386 2.14194 2.15572 2.16368 2.17852 2.18116 2.20832 2.23548 2.23879 2.25541 2.27846 2.28650 2.29415 2.30757 2.31105 2.31836 2.32334 2.34054 2.35375 2.37510 2.38262 2.39406 2.41173 2.42354 2.42676 2.43462 2.44899 2.44909 2.47152 2.48132 2.50443 2.51885 2.52878 2.53801 2.55060 2.57205 2.57608 2.59977 2.62220 2.63925 2.64388 2.65713 2.67524 2.68727 2.70412 2.71403 2.72663 2.74355 2.74458 2.75634 2.76596 2.77018 2.80074 2.80370 2.81083 2.82145 2.83225 2.83508 2.83647 2.84209 2.85181 2.85351 2.86100 2.86632 2.87770 2.88814 2.89467 2.89795 2.90935 2.91865 2.92570 2.92873 2.93761 2.95286 2.95516 2.95843 2.97630 2.98388 2.99206 3.00145 3.01269 3.02143 3.03336 3.03561 3.04350 3.04670 3.04963 3.06452 3.07016 3.07593 3.07763 3.08774 3.09341 3.10599 3.11071 3.11742 3.12692 3.13562 3.13949 3.14274 3.15097 3.16190 3.16647 3.17426 3.18418 3.19197 3.19759 3.20042 3.21048 3.21615 3.22527 3.22835 3.24880 3.25600 3.26134 3.26253 3.27336 3.27713 3.28840 3.29678 3.30194 3.31122 3.31687 3.32450 3.32877 3.33744 3.35059 3.35938 3.36601 3.36679 3.37813 3.38494 3.38809 3.39562 3.40424 3.40913 3.41430 3.42625 3.43437 3.44178 3.45122 3.45320 3.46381 3.46626 3.48011 3.48434 3.48736 3.49389 3.49867 3.50692 3.51765 3.51937 3.53838 3.54696 3.55742 3.57053 3.57308 3.57774 3.58162 3.59475 3.60280 3.60681 3.61557 3.62645 3.63712 3.64190 3.64484 3.65563 3.65656 3.66344 3.67252 3.68348 3.70348 3.71261 3.72338 3.73825 3.74821 3.75238 3.75704 3.76238 3.76815 3.77263 3.78068 3.78654 3.80961 3.82006 3.82418 3.82574 3.84038 3.84089 3.85938 3.86262 3.87422 3.88157 3.88565 3.89258 3.89660 3.90016 3.91707 3.92341 3.93937 3.94155 3.94608 3.94992 3.96103 3.97051 3.98276 3.99060 4.00959 4.01183 4.02686 4.02902 4.04983 4.05860 4.06500 4.06762 4.07397 4.07775 4.09654 4.10356 4.10874 4.11755 4.12632 4.13596 4.14622 4.16349 4.17575 4.17810 4.19085 4.19369 4.19956 4.20961 4.21209 4.22215 4.22971 4.23803 4.26000 4.28173 4.28608 4.29976 4.30831 4.31427 4.32437 4.32857 4.34797 4.35246 4.35973 4.36616 4.37873 4.38176 4.40505 4.40712 4.42497 4.43996 4.44535 4.45574 4.47621 4.48742 4.49286 4.49682 4.50130 4.51575 4.52318 4.55636 4.57082 4.58010 4.60049 4.61258 4.62238 4.63544 4.63648 4.65519 4.66978 4.68206 4.69432 4.70100 4.72046 4.72097 4.74961 4.76740 4.78451 4.78823 4.79489 4.79904 4.81619 4.82131 4.82670 4.83459 4.85408 4.90551 4.91505 4.93786 4.94362 4.96608 4.98996 4.99466 5.00793 5.03172 5.04183 5.05337 5.05415 5.07189 5.07679 5.08869 5.09738 5.10687 5.11140 5.12147 5.14349 5.14839 5.16082 5.17793 5.19943 5.21616 5.22245 5.24325 5.25180 5.26334 5.27054 5.27624 5.31278 5.32255 5.33642 5.34721 5.35530 5.36126 5.37036 5.39145 5.40488 5.41108 5.42342 5.43677 5.45672 5.47950 5.48832 5.52788 5.55801 5.56389 5.57369 5.58027 5.61516 5.62884 5.64626 5.67001 5.70323 5.71613 5.72255 5.73105 5.73670 5.74081 5.76712 5.78072 5.80045 5.90213 6.00475 6.03884 6.05001 6.06314 6.12917 6.14719 6.16193 6.18537 6.24566 6.25510 6.25750 6.27416 6.53080 6.56614 6.59027 6.77317 6.80206 6.82774 6.87518 6.93665 6.95861 6.98526 7.07635 7.23154 7.27270 7.37520 7.54718 15.99204 23.00086 23.02897 23.11259 23.19083 23.22450 23.25516 23.30395 23.31534 23.49935 23.66290 23.70291 23.83192 23.84422 33.06047 44.12309 44.42515 2-A. -9.8378 1.4598 0.4868 9.9575 -107.3324 -96.7808 -99.6291 16.0838 -0.9376 7.9264 -6.0850 4.4667 1.6183 16.0838 -0.9376 7.9264 -219.0343 10.8321 1.3299 -13.0904 40.3456 3.1249 7.9305 4.9246 2.4160 -4.3515 -3680.4499 -1662.3273 -635.7362 235.8507 -17.9194 93.7172 68.0093 6.3547 40.9846 -816.2807 -676.6421 -390.5178 43.9158 6.9365 -6.7362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-06-30T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-734.4365354 S2=0.796314 S2-1=0. 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