Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 44 45 243 (5D, 7F) def2SVP 75 75 C1[X(C9H15BNO)] C1[X(C9H15BNO)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 148.91340000000002 0 2 AuxInfo=1/0/N:5,4,6,3,1,2,14,12;18,24,20,22/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;1.3,3.3/rA:27nC3C3C3C3C3C3HHHHHN4HBHHHC3HC3HOHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;;s18;s18;s20;s20;s18;s22;s24;s24;s24;/rC:-1.1425,.881,.3649;-1.1228,-.3732,-.2412;-2.3106,-1.0169,-.5827;-3.5266,-.3914,-.3231;-3.5582,.8647,.2847;-2.3645,1.4965,.6287;-.2011,1.3652,.6341;-2.2794,-2.0109,-1.0345;-4.4582,-.8931,-.5924;-4.5143,1.349,.4918;-2.3813,2.4783,1.1065;.1494,-1.0265,-.4723;.1457,-1.482,-1.3852;.5258,-2.1442,.6319;.4628,-1.6775,1.7486;.0229,-3.2124,.3379;.8927,-.3133,-.5126;3.1575,-1.3843,.32;3.5243,-2.0134,1.1292;3.0518,-.059,.4946;3.2304,.4471,1.4506;2.4785,.7247,-.4851;3.0245,-1.84,-.6618;2.8498,2.0783,-.4816;2.2745,2.583,-1.2683;2.6234,2.5572,.4889;3.9266,2.1975,-.69; /usr/local/CompChem/Gaussian/g16/g16 Output=NH2Ph_BH2_a_OMe.log chk=NH2Ph_BH2_a_OMe.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 12 12 12 12 12 12 1 1 1 1 1 14 1 11 1 1 1 12 1 12 1 16 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 2 1 3 1 1 1 0 1 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 17 18 18 18 20 20 22 24 24 24 2 6 7 3 12 4 8 5 9 6 10 11 13 14 17 15 16 22 19 20 23 21 22 24 25 26 27 1.393 1.3935 1.0923 1.3936 1.4486 1.3918 1.0923 1.3957 1.0919 1.3937 1.0916 1.0919 1.0203 1.6156 1.0309 1.212 1.2167 1.8955 1.0887 1.3409 1.0906 1.0964 1.3794 1.4036 1.0976 1.1056 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 15 19 19 20 18 18 21 17 17 20 22 22 22 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 18 18 18 20 20 20 22 22 22 24 24 24 24 24 24 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 17 14 17 17 15 16 16 20 23 23 21 22 22 20 24 24 25 26 27 26 27 27 119.5031 119.6131 120.882 120.6913 119.2016 120.0726 119.4304 119.822 120.7394 120.3603 119.5257 120.1128 119.7408 120.1132 120.1459 120.2718 119.5739 120.1543 109.9374 114.0537 109.1113 107.6678 106.0471 109.714 110.5617 110.2414 122.6287 120.0637 117.9555 121.3734 123.8445 120.1193 115.1364 92.6905 138.5405 115.8583 107.6378 111.4552 111.2156 108.8261 109.0549 108.5959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 12 12 17 17 22 22 7 7 -1 -2 187.6464 estimate D2E/DX2|estimate D2E/DX2 172.004 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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 13 13 17 17 2 2 13 13 14 14 19 19 23 23 18 18 21 21 17 17 17 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 20 20 20 20 22 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 22 22 22 22 22 22 20 20 20 20 22 22 22 22 24 24 24 24 24 24 3 12 3 12 5 11 5 11 4 8 4 8 13 14 17 13 14 17 5 9 5 9 6 10 6 10 1 11 1 11 15 16 15 16 15 16 20 24 20 24 20 24 21 22 21 22 17 24 17 24 25 26 27 25 26 27 -0.1144 -177.9771 179.4023 1.5395 -0.2281 179.8133 -179.7384 0.3029 0.5024 -178.4631 178.3466 -0.619 -139.589 99.3832 -23.6833 42.5348 -78.493 158.4405 -0.5514 179.8416 178.4044 -1.2026 0.2146 -179.6415 179.8193 -0.0368 0.1785 -179.8631 -179.9654 -0.007 -53.4234 85.3498 -175.7048 -36.9315 69.3148 -151.912 124.6791 -9.5012 -113.6576 112.1621 -0.696 -134.8763 -5.7001 -174.3037 -176.581 14.8154 54.5839 -156.4897 -114.9717 33.9547 -47.7573 71.5032 -167.1575 -176.6154 -57.355 63.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 255 A 243 A 405 255 658.8546865381 27 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 30 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00158 0.00244 0.00256 0.00363 0.00882 0.01793 0.02022 0.02160 0.02168 0.02172 0.02178 0.02183 0.02185 0.02209 0.02225 0.02362 0.02457 0.02805 0.03046 0.03426 0.04009 0.04560 0.05432 0.06689 0.07770 0.08174 0.08586 0.12936 0.15483 0.15721 0.15966 0.15982 0.15997 0.15999 0.16001 0.16012 0.16056 0.16092 0.16270 0.16415 0.16953 0.16977 0.18172 0.22000 0.22184 0.22460 0.22935 0.23531 0.23688 0.24188 0.29792 0.33113 0.33357 0.34008 0.34179 0.34552 0.34589 0.34597 0.34625 0.34964 0.35038 0.35370 0.39035 0.42411 0.42567 0.44211 0.44890 0.45666 0.46280 0.46692 0.46821 0.47017 0.52356 0.67156 -6.19258237e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.63750 2.62888 2.06435 2.63098 2.73816 2.63544 2.06543 2.63237 2.06342 2.63909 2.06294 2.06363 1.92687 3.04791 1.94894 2.29605 2.29519 3.57827 2.05990 2.51348 2.06884 2.07351 2.57470 2.66446 2.07321 2.08399 2.08468 2.08347 2.08692 2.11267 2.10562 2.07347 2.10387 2.08688 2.09581 2.10045 2.09881 2.08637 2.09800 2.08931 2.09679 2.09707 2.10220 2.08522 2.09572 1.91796 1.99510 1.88673 1.87845 1.86125 1.91995 1.93036 1.92899 2.14129 2.08072 2.07273 2.12965 2.14552 2.13621 2.00121 2.01791 2.05538 2.02955 1.87169 1.94365 1.93788 1.89744 1.89908 1.91277 2.91480 3.41754 -0.01156 -3.13067 3.11316 -0.00595 0.00980 3.14135 -3.11467 0.01689 0.00459 -3.12612 3.12331 -0.00740 -2.83798 1.33128 -0.81305 0.32607 -1.78786 2.35100 0.00422 -3.13716 3.13490 -0.00648 -0.00594 -3.14156 3.13544 -0.00018 -0.00113 -3.13262 3.13449 0.00300 -1.15781 1.27133 2.98975 -0.86429 0.96840 -2.88564 1.69760 -0.72304 -2.60744 1.25511 -0.42468 -2.84532 -0.01772 3.09910 3.13832 -0.02805 0.28975 2.80987 -2.87473 -0.35460 -0.69315 1.38073 -2.76574 3.08360 -1.12571 1.01101 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00004 -0.00001 0.00000 0.00001 0.00008 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00005 0.00003 -0.00000 -0.00013 0.00004 0.00001 0.00004 -0.00005 -0.00006 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00019 -0.00005 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00016 -0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00032 -0.00022 -0.00026 -0.00034 -0.00024 -0.00028 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00003 -0.00008 0.00003 -0.00008 0.00005 -0.00005 -0.00022 0.00014 -0.00019 0.00017 -0.00025 0.00012 0.00009 0.00002 -0.00006 -0.00013 0.00044 0.00005 0.00037 -0.00001 -0.00009 -0.00010 -0.00010 0.00035 0.00035 0.00035 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 0.00001 0.00001 0.00000 -0.00000 -0.00019 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00000 0.00002 0.00002 0.00004 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00010 0.00012 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00007 0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00008 -0.00006 -0.00007 -0.00012 -0.00009 -0.00011 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00010 0.00010 0.00015 0.00014 0.00009 0.00009 0.00002 -0.00002 -0.00001 -0.00005 0.00008 0.00003 0.00003 0.00007 -0.00004 -0.00000 0.00006 0.00015 0.00009 0.00018 -0.00023 -0.00023 -0.00022 -0.00024 -0.00024 -0.00023 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00005 -0.00000 0.00000 0.00001 -0.00011 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00001 -0.00011 0.00005 0.00005 0.00003 -0.00005 -0.00006 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00029 0.00007 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00023 0.00000 -0.00005 -0.00002 -0.00008 0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00004 -0.00041 -0.00028 -0.00033 -0.00046 -0.00033 -0.00038 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00013 0.00002 0.00018 0.00007 0.00015 0.00004 -0.00020 0.00012 -0.00020 0.00012 -0.00017 0.00015 0.00013 0.00009 -0.00009 -0.00013 0.00049 0.00020 0.00046 0.00016 -0.00032 -0.00033 -0.00032 0.00011 0.00010 0.00012 2.63751 2.62888 2.06435 2.63098 2.73815 2.63544 2.06543 2.63236 2.06342 2.63909 2.06294 2.06363 1.92687 3.04796 1.94894 2.29606 2.29520 3.57816 2.05990 2.51346 2.06884 2.07351 2.57469 2.66447 2.07321 2.08398 2.08468 2.08347 2.08692 2.11267 2.10562 2.07347 2.10388 2.08689 2.09581 2.10044 2.09881 2.08636 2.09801 2.08931 2.09680 2.09706 2.10221 2.08522 2.09571 1.91800 1.99508 1.88672 1.87834 1.86130 1.92000 1.93039 1.92893 2.14124 2.08071 2.07273 2.12966 2.14550 2.13623 2.00121 2.01762 2.05545 2.02955 1.87168 1.94365 1.93787 1.89744 1.89908 1.91279 2.91481 3.41777 -0.01155 -3.13072 3.11314 -0.00603 0.00980 3.14135 -3.11464 0.01691 0.00457 -3.12614 3.12335 -0.00736 -2.83838 1.33100 -0.81338 0.32561 -1.78819 2.35061 0.00424 -3.13715 3.13491 -0.00647 -0.00595 -3.14157 3.13544 -0.00019 -0.00114 -3.13262 3.13449 0.00300 -1.15768 1.27135 2.98993 -0.86422 0.96855 -2.88561 1.69740 -0.72292 -2.60764 1.25523 -0.42485 -2.84517 -0.01759 3.09919 3.13823 -0.02818 0.29024 2.81007 -2.87427 -0.35444 -0.69347 1.38040 -2.76605 3.08371 -1.12561 1.01113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001526 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.992640e-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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 17 18 18 18 20 20 22 24 24 24 2 6 7 3 12 4 8 5 9 6 10 11 13 14 17 15 16 22 19 20 23 21 22 24 25 26 27 1.3957 1.3911 1.0924 1.3923 1.449 1.3946 1.093 1.393 1.0919 1.3965 1.0917 1.092 1.0197 1.6129 1.0313 1.215 1.2146 1.8935 1.09 1.3301 1.0948 1.0973 1.3625 1.41 1.0971 1.1028 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 15 19 19 20 18 18 21 17 17 20 22 22 22 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 18 18 18 20 20 20 22 22 22 24 24 24 24 24 24 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 17 14 17 17 15 16 16 20 23 23 21 22 22 20 24 24 25 26 27 26 27 27 119.374 119.5718 121.047 120.6434 118.801 120.5429 119.5695 120.0809 120.3466 120.2532 119.54 120.2068 119.7089 120.1372 120.153 120.4474 119.4744 120.0757 109.891 114.3108 108.1016 107.6273 106.6415 110.005 110.6016 110.5227 122.6871 119.2165 118.7586 122.0198 122.9292 122.3961 114.661 115.6178 117.7645 116.2847 107.2399 111.3632 111.0322 108.7153 108.8091 109.5938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 12 17 22 7 -1 167.006 -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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 13 13 17 17 2 2 13 13 14 14 19 19 23 23 18 18 21 21 17 17 17 20 20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 20 20 20 20 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 22 22 22 22 22 22 20 20 20 20 22 22 22 22 24 24 24 24 24 3 12 3 12 5 11 5 11 4 8 4 8 13 14 17 13 14 17 5 9 5 9 6 10 6 10 1 11 1 11 15 16 15 16 15 16 20 24 20 24 20 24 21 22 21 22 17 24 17 24 25 26 27 25 26 -0.6621 -179.3741 178.3711 -0.3409 0.5613 179.9862 -178.4573 0.9676 0.2628 -179.1134 178.9523 -0.4239 -162.6041 76.2767 -46.5843 18.6826 -102.4366 134.7023 0.2418 -179.746 179.6164 -0.3714 -0.3405 -179.9984 179.6473 -0.0106 -0.0647 -179.4861 179.5932 0.1717 -66.3376 72.8419 171.3002 -49.5202 55.4852 -165.3353 97.2651 -41.4272 -149.3953 71.9124 -24.3324 -163.0247 -1.015 177.5653 179.8124 -1.6073 16.6013 160.9939 -164.7098 -20.3173 -39.7144 79.11 -158.465 176.6772 -64.4984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0170363024 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 0 148.91340000000002 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1.32288 1.33751 1.34422 1.34765 1.35310 1.35928 1.37510 1.39405 1.40987 1.49288 1.51918 1.53352 1.56132 1.58500 1.59345 1.60630 1.60807 1.63428 1.66688 1.72703 1.73683 1.75092 1.76311 1.77056 1.79041 1.81967 1.82193 1.82527 1.82858 1.83565 1.83760 1.85334 1.85969 1.87304 1.88431 1.89363 1.90861 1.91297 1.92419 1.94177 1.95335 1.97759 1.98329 1.98441 2.02018 2.04837 2.05302 2.05851 2.06515 2.08864 2.09501 2.12012 2.15789 2.18371 2.20396 2.20755 2.21779 2.23023 2.25449 2.26281 2.28362 2.33584 2.36150 2.36320 2.37565 2.38023 2.39353 2.41022 2.41647 2.41883 2.42548 2.48819 2.51643 2.53174 2.59982 2.61649 2.68044 2.68695 2.69865 2.71650 2.72664 2.74565 2.76363 2.80285 2.80839 2.84598 2.85862 2.87579 2.90556 2.92252 2.95255 2.98226 2.99451 3.03337 3.05775 3.10448 3.15229 3.16742 3.21199 3.29000 3.30053 3.31785 3.46230 3.52455 3.66922 3.73651 2-A. -0.7829 4.2908 -2.5278 5.0412 -67.3838 -76.9602 -75.1605 5.8034 0.8373 8.4829 5.7844 -3.7920 -1.9923 5.8034 0.8373 8.4829 -26.0952 58.9258 -15.8619 4.9575 19.7064 1.5024 12.1424 6.6505 -14.7577 -8.3529 -2663.5166 -972.8854 -230.8443 57.6235 9.9665 51.1611 44.5626 -5.3278 23.9775 -559.9937 -510.2692 -182.5823 20.5329 -12.8005 7.8045 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 0 148.91340000000002 AuxInfo=1/0/N:5,4,6,3,1,2,14,12;18,24,20,22/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;1.3,3.3/rA:27nC3C3C3C3C3C3HHHHHN4HBHHHC3HC3HOHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;;s18;s18;s20;s20;s18;s22;s24;s24;s24;/rC:-.6722,.2196,.8583;-.9012,-.5641,-.2736;-2.108,-.4801,-.9627;-3.0941,.4005,-.5188;-2.8719,1.1949,.6037;-1.6585,1.1012,1.2888;.2705,.1203,1.4012;-2.2831,-1.1086,-1.8396;-4.0421,.463,-1.0571;-3.6452,1.8835,.9496;-1.4813,1.7151,2.1744;.1291,-1.4881,-.703;-.0384,-1.7703,-1.6684;.2313,-2.8291,.1872;.5992,-2.5666,1.315;-.7075,-3.5649,-.0419;1.0315,-.9887,-.6936;3.1954,-.587,1.3143;3.8655,-.5202,2.1714;3.0485,.4704,.521;3.5621,1.424,.6969;2.2664,.4432,-.5943;2.6732,-1.5307,1.1263;1.864,1.6942,-1.1053;1.2986,1.5028,-2.0258;1.2118,2.2278,-.3939;2.7378,2.3221,-1.3487; 0.000000 1.395705 0.000000 2.422234 1.392256 0.000000 2.791882 2.408249 1.394613 0.000000 2.419636 2.783498 2.417211 1.392992 0.000000 1.391146 2.405836 2.787769 2.412259 1.396545 0.000000 1.092406 2.155514 3.406734 3.884007 3.415514 2.167066 0.000000 3.411418 2.158333 1.092978 2.163278 3.409208 3.880711 4.305073 0.000000 3.883774 3.396165 2.153787 1.091915 2.159452 3.404623 4.975824 2.485183 0.000000 3.408105 3.875156 3.406829 2.158500 1.091660 2.161864 4.318044 4.311350 2.490451 0.000000 2.150064 3.394677 3.879782 3.403276 2.161346 1.092028 2.491954 4.972705 4.309022 2.492163 0.000000 2.448697 1.448973 2.467440 3.740317 4.232282 3.723876 2.652231 2.693439 4.618517 5.323908 4.597011 0.000000 3.278084 2.035824 2.538891 3.920654 4.688700 4.428908 3.618282 2.346454 4.624990 5.763086 5.384820 1.019658 0.000000 3.249887 2.573941 3.508937 4.689062 5.098660 4.498070 3.189737 3.659245 5.536038 6.149580 5.247032 1.612886 2.153404 0.000000 3.096526 2.963968 4.107410 5.080097 5.167582 4.307129 2.708334 4.514972 6.028833 6.160534 4.837326 2.335974 3.153024 1.215019 0.000000 3.890249 3.015898 3.510684 4.652653 5.268463 4.944433 4.076697 3.427374 5.326626 6.268784 5.778241 2.334543 2.512691 1.214561 2.131984 0.000000 2.602167 2.022818 3.191808 4.356749 4.657047 3.941313 2.489390 3.509154 5.289658 5.728973 4.674354 1.031336 1.644896 2.191616 2.590598 3.175719 0.000000 3.977049 4.393576 5.772517 6.625174 6.363355 5.139193 3.010405 6.342904 7.688054 7.282132 5.283004 3.779295 4.555612 3.883696 3.264791 5.093066 2.979143 0.000000 4.781451 5.357329 6.745879 7.518020 7.126828 5.824322 3.731899 7.364731 8.597604 7.979981 5.795142 4.812417 5.616681 4.740856 3.948400 5.922950 4.057011 1.090050 0.000000 3.744442 4.159530 5.449290 6.230427 5.965216 4.810832 2.935082 6.040848 7.264079 6.854657 4.980156 3.722443 4.398073 4.351467 3.981633 5.541497 2.769968 1.330074 2.091096 0.000000 4.405195 4.981443 6.207223 6.843260 6.438753 5.263952 3.609676 6.856663 7.862742 7.226282 5.263328 4.714310 5.362949 5.426126 5.008550 6.607853 3.762781 2.135362 2.458855 1.097255 0.000000 3.285693 3.339321 4.485960 5.361235 5.329438 4.402744 2.840746 4.965584 6.325445 6.277323 4.829914 2.882657 3.371267 3.932053 3.935054 5.021389 1.893538 2.359502 3.336856 1.362470 2.075536 0.000000 3.785137 3.958529 5.322355 6.300593 6.200825 5.071220 2.928156 5.791296 7.337317 7.183982 5.375199 3.133731 3.901309 2.920718 2.325961 4.114806 2.510144 1.094785 1.880179 2.124097 3.115231 2.650003 0.000000 3.530257 3.665758 4.530430 5.157581 5.059564 4.300171 3.361382 5.059001 6.033211 5.882965 4.684802 3.646715 3.992357 4.979678 5.060909 5.949911 2.839176 3.582076 4.432458 2.354938 2.490903 1.409969 4.004393 0.000000 3.721414 3.490153 4.082534 4.773076 4.939905 4.460076 3.835690 4.436541 5.526499 5.782627 5.041233 3.473156 3.553653 4.980206 5.311394 5.800138 2.837966 4.372819 5.319614 3.257958 3.541586 2.026951 4.585585 1.097095 0.000000 3.024944 3.503375 4.321706 4.679243 4.328844 3.512731 2.924015 5.043389 5.581852 5.051079 3.756509 3.882678 4.378561 5.183786 5.126634 6.112477 3.235494 3.843945 4.601578 2.701700 2.712925 2.082550 4.309658 1.102797 1.787790 0.000000 4.573773 4.767371 5.610972 6.196154 6.045767 5.270119 4.300816 6.100840 7.036151 6.798248 5.529953 4.662559 4.955516 5.931023 5.963971 6.945092 3.781859 3.970404 4.662801 2.649732 2.381315 2.078810 4.579755 1.103166 1.789139 1.802523 0.000000 C9H15BNO(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 0 148.91340000000002 AuxInfo=1/0/N:5,4,6,3,1,2,14,12;18,24,20,22/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;1.3,3.3/rA:27nC3C3C3C3C3C3HHHHHN4HBHHHC3HC3HOHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;;s18;s18;s20;s20;s18;s22;s24;s24;s24;/rC:-.7058,.2519,.8542;-.9631,-.603,-.2186;-2.2046,-.5972,-.8487;-3.1974,.276,-.4052;-2.9477,1.1407,.658;-1.6995,1.1253,1.2842;.2654,.214,1.3529;-2.4009,-1.2807,-1.6787;-4.1723,.2772,-.897;-3.7262,1.8235,1.0037;-1.5001,1.7948,2.1237;.0761,-1.5172,-.6474;-.129,-1.8601,-1.5856;.2681,-2.8006,.3104;.6819,-2.4616,1.4014;-.6549,-3.5776,.1714;.96,-.9899,-.7123;3.2051,-.4043,1.1565;3.9139,-.2668,1.9731;2.983,.6002,.3134;3.4713,1.5781,.4089;2.1482,.4837,-.7571;2.7071,-1.3733,1.0488;1.6782,1.6897,-1.3165;1.0751,1.4275,-2.1946;1.0438,2.2427,-.6038;2.5168,2.3297,-1.6391; 1.3261494 0.5685193 0.4986023 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= 255 255 255 255 255 MxSgAt= 27 MxSgA2= 27. 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= 255 255 255 255 255 MxSgAt= 27 MxSgA2= 27. 1 0.7682 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 C C C C C C H H H H H N H B H H H C H C H O H C H H H 13 13 13 13 13 13 1 1 1 1 1 14 1 11 1 1 1 13 1 13 1 17 1 13 1 1 1 0.00331 0.04552 0.00405 -0.00205 0.00410 -0.00213 -0.00028 -0.00020 0.00014 -0.00032 0.00018 -0.01837 0.00097 0.20493 -0.00686 -0.00388 0.00465 -0.00724 0.00292 0.05176 -0.00318 0.01871 0.00509 0.00513 -0.00012 0.00037 0.00022 3.72558 51.17822 4.55831 -2.30614 4.61254 -2.39715 -1.23513 -0.87615 0.61441 -1.41033 0.80103 -5.93685 4.31556 293.94683 -30.68524 -17.35583 20.77168 -8.13899 13.06051 58.18348 -14.21572 -11.34344 22.76683 5.76345 -0.55117 1.67356 0.99358 1.32938 18.26166 1.62652 -0.82289 1.64587 -0.85536 -0.44073 -0.31263 0.21924 -0.50324 0.28583 -2.11841 1.53990 104.88754 -10.94926 -6.19299 7.41185 -2.90420 4.66031 20.76131 -5.07252 -4.04762 8.12377 2.05654 -0.19667 0.59717 0.35454 1.24272 17.07122 1.52049 -0.76925 1.53858 -0.79960 -0.41200 -0.29225 0.20494 -0.47043 0.26719 -1.98032 1.43951 98.05011 -10.23549 -5.78928 6.92869 -2.71488 4.35652 19.40792 -4.74185 -3.78376 7.59420 1.92248 -0.18385 0.55824 0.33142 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 -0.012269 0.025784 -0.005472 0.004982 -0.009609 0.006206 0.000370 0.002272 0.001444 0.001500 0.000721 0.012130 -0.002880 0.354611 0.001438 0.011003 -0.005154 -0.115042 0.007311 0.238150 -0.000361 0.124474 0.009286 -0.004664 -0.001496 -0.001884 -0.000864 -0.006161 -0.004558 0.000129 0.001388 -0.005680 0.002220 0.002553 -0.002012 -0.000527 -0.000826 0.000339 -0.004525 -0.005665 -0.187602 -0.024156 0.019117 0.008954 0.066810 -0.000418 -0.136194 -0.010203 -0.068748 -0.000302 0.009035 0.002467 0.004265 0.002616 0.018430 -0.021226 0.005342 -0.006369 0.015289 -0.008426 -0.002924 -0.000260 -0.000917 -0.000674 -0.001060 -0.007605 0.008545 -0.167009 0.022718 -0.030120 -0.003800 0.048232 -0.006893 -0.101956 0.010564 -0.055726 -0.008984 -0.004371 -0.000971 -0.002381 -0.001751 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 -0.002733 -0.018019 -0.001426 -0.002301 -0.000879 -0.002090 -0.000725 -0.000510 -0.000724 -0.001783 -0.000964 -0.000333 -0.002741 -0.043506 -0.004201 0.017962 0.000933 -0.039666 0.003919 0.078901 0.009105 -0.011190 0.003853 -0.000674 -0.000143 0.000166 0.002528 0.000882 -0.013989 0.001835 0.001793 -0.001606 0.000369 0.000314 0.003575 0.000360 -0.000583 -0.000148 0.000020 0.007071 -0.112878 -0.009462 -0.002090 0.002057 0.043149 0.000473 -0.130844 0.002001 -0.076837 -0.006458 0.000431 0.000141 -0.000098 -0.000671 -0.011091 0.013775 -0.014116 0.003389 -0.012449 0.005573 0.000138 0.000922 -0.000007 -0.000341 0.000198 0.008195 -0.007370 0.014047 0.024179 0.015674 -0.009593 0.015776 0.005371 -0.022475 0.014148 0.009708 -0.004241 -0.000783 -0.002293 0.000584 -0.002286 0.8351 0.5268 0.1583 -0.5476 0.7693 0.3291 0.0516 -0.3615 0.9309 -0.0138 -0.009 0.0228 -1.855 -1.202 3.058 -0.662 -0.429 1.091 -0.619 -0.401 1.02 1 C 13 0.0843 -0.4375 0.8953 0.5188 0.7863 0.3354 0.8507 -0.4362 -0.2933 -0.0293 -0.0106 0.0398 -3.928 -1.418 5.347 -1.402 -0.506 1.908 -1.31 -0.473 1.783 2 C 13 -0.0131 0.7679 0.6405 0.9948 0.0749 -0.0695 0.1014 -0.6362 0.7648 -0.0116 -0.0057 0.0173 -1.559 -0.766 2.325 -0.556 -0.273 0.83 -0.52 -0.255 0.776 3 C 13 -0.1894 -0.37 0.9095 0.3872 0.8231 0.4155 0.9023 -0.4309 0.0126 -0.0081 0.002 0.0061 -1.09 0.271 0.819 -0.389 0.097 0.292 -0.364 0.09 0.273 4 C 13 0.4864 0.7854 0.3828 0.873 -0.4546 -0.1765 -0.0354 -0.4201 0.9068 -0.0123 -0.0088 0.0211 -1.65 -1.184 2.834 -0.589 -0.423 1.011 -0.55 -0.395 0.945 5 C 13 -0.0686 -0.3995 0.9141 0.5329 0.76 0.3721 0.8434 -0.5126 -0.1608 -0.0109 0.0035 0.0074 -1.461 0.468 0.994 -0.521 0.167 0.355 -0.487 0.156 0.331 6 C 13 -0.1022 -0.0384 0.994 0.9521 0.2857 0.1089 -0.2882 0.9576 0.0073 -0.003 2.0E-4 0.0028 -1.58 0.101 1.479 -0.564 0.036 0.528 -0.527 0.034 0.493 7 H 1 -0.4671 -0.5716 0.6746 -0.3427 0.8203 0.4579 0.8151 0.0173 0.579 -0.0035 -0.0013 0.0048 -1.876 -0.685 2.561 -0.67 -0.244 0.914 -0.626 -0.229 0.854 8 H 1 -0.2341 -0.3392 0.9111 0.2329 0.8903 0.3913 0.9439 -0.3038 0.1295 -0.001 -7.0E-4 0.0017 -0.537 -0.384 0.921 -0.192 -0.137 0.329 -0.179 -0.128 0.307 9 H 1 0.4642 0.7924 0.3957 -0.0932 -0.4006 0.9115 0.8808 -0.46 -0.1121 -0.002 -5.0E-4 0.0025 -1.089 -0.248 1.337 -0.389 -0.088 0.477 -0.363 -0.083 0.446 10 H 1 0.012 -0.1297 0.9915 0.6407 0.7623 0.0919 0.7677 -0.6342 -0.0922 -0.0011 -4.0E-4 0.0015 -0.58 -0.239 0.819 -0.207 -0.085 0.292 -0.194 -0.08 0.273 11 H 1 -0.0086 -0.6385 0.7695 0.0247 0.7692 0.6385 0.9997 -0.0245 -0.0092 -0.0144 0.0023 0.0121 -0.556 0.087 0.468 -0.198 0.031 0.167 -0.185 0.029 0.156 12 N 14 -0.0774 0.906 0.4161 0.9167 0.2288 -0.3277 0.3921 -0.3561 0.8482 -0.0088 -0.0061 0.0149 -4.704 -3.25 7.954 -1.678 -1.16 2.838 -1.569 -1.084 2.653 13 H 1 -0.0802 0.7344 -0.674 0.2026 0.674 0.7104 0.976 -0.0796 -0.2028 -0.1957 -0.1859 0.3816 -33.514 -31.825 65.339 -11.959 -11.356 23.315 -11.179 -10.616 21.795 14 B 11 0.0052 0.9212 -0.3891 0.9581 0.1069 0.2659 -0.2865 0.3742 0.882 -0.0344 -0.0017 0.0361 -18.351 -0.884 19.235 -6.548 -0.315 6.863 -6.121 -0.295 6.416 15 H 1 0.1642 -0.3197 0.9332 0.802 -0.5075 -0.315 0.5743 0.8001 0.1731 -0.0359 5.0E-4 0.0354 -19.132 0.244 18.887 -6.827 0.087 6.739 -6.382 0.082 6.3 16 H 1 -0.4224 0.4259 0.8001 0.9064 0.2061 0.3687 -0.0079 0.881 -0.4731 -0.01 -0.0041 0.0141 -5.331 -2.19 7.522 -1.902 -0.782 2.684 -1.778 -0.731 2.509 17 H 1 0.9484 0.2057 -0.2415 0.2941 -0.2846 0.9124 -0.1189 0.9363 0.3304 -0.1346 0.0572 0.0774 -18.066 7.678 10.388 -6.447 2.74 3.707 -6.026 2.561 3.465 18 C 13 0.0924 -0.5127 0.8536 -0.4686 0.734 0.4915 0.8786 0.4454 0.1724 -0.0101 7.0E-4 0.0094 -5.372 0.361 5.011 -1.917 0.129 1.788 -1.792 0.12 1.671 19 H 1 -0.308 0.8618 -0.403 0.1966 0.4721 0.8593 0.9309 0.1854 -0.3149 -0.1539 -0.1442 0.2981 -20.649 -19.356 40.005 -7.368 -6.907 14.275 -6.888 -6.456 13.344 20 C 13 -0.357 0.857 -0.3717 0.8838 0.181 -0.4314 0.3024 0.4825 0.822 -0.0201 5.0E-4 0.0196 -10.742 0.282 10.46 -3.833 0.1 3.732 -3.583 0.094 3.489 21 H 1 0.3121 -0.308 0.8987 0.1626 0.9494 0.2689 0.936 -0.0622 -0.3464 -0.0857 -0.0679 0.1537 6.204 4.914 -11.118 2.214 1.754 -3.967 2.069 1.639 -3.709 22 O 17 0.2376 0.2645 0.9347 -0.4145 0.8978 -0.1487 0.8785 0.352 -0.323 -0.0118 -0.0014 0.0132 -6.31 -0.735 7.045 -2.252 -0.262 2.514 -2.105 -0.245 2.35 23 H 1 0.8174 0.0071 -0.576 0.5738 0.0778 0.8153 -0.0506 0.9969 -0.0595 -0.005 -0.0041 0.0091 -0.667 -0.556 1.223 -0.238 -0.198 0.437 -0.223 -0.185 0.408 24 C 13 -0.1001 0.4421 0.8913 0.9943 0.078 0.073 -0.0373 0.8936 -0.4474 -0.0021 -0.0015 0.0036 -1.133 -0.799 1.932 -0.404 -0.285 0.689 -0.378 -0.266 0.645 25 H 1 0.1939 -0.0897 0.9769 0.9807 -0.0079 -0.1954 0.0253 0.9959 0.0864 -0.0025 -0.0019 0.0043 -1.309 -0.996 2.305 -0.467 -0.355 0.822 -0.437 -0.332 0.769 26 H 1 -3.08000795e-01 1.68811434e+00 -9.94524710e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 6 6 6 1 1 1 1 1 7 1 5 1 1 1 6 1 6 1 8 1 6 1 1 1 0.000000566 0.000000457 0.000000732 -0.000001918 0.000000071 0.000001063 0.000001472 -0.000001742 -0.000000917 -0.000000228 -0.000000105 0.000000657 0.000000120 -0.000000053 -0.000000172 -0.000000749 -0.000000835 -0.000000821 -0.000000576 -0.000000424 -0.000000567 0.000000263 -0.000000200 0.000000476 -0.000000028 -0.000000776 -0.000000124 -0.000000400 -0.000000832 -0.000000396 -0.000000477 0.000000003 -0.000000302 0.000003032 -0.000001391 -0.000000988 -0.000000219 -0.000000053 0.000000151 -0.002236469 -0.000645017 0.000265569 0.000000313 0.000000666 0.000000315 0.000001195 0.000000239 0.000000085 0.000000356 -0.000000042 -0.000000070 0.002234238 0.000644968 -0.000265641 0.000000698 0.000001206 0.000001138 -0.000001095 0.000000899 -0.000001471 0.000000336 0.000001113 0.000000317 0.000001378 0.000001576 0.000001219 0.000000195 0.000000251 0.000000584 -0.000000065 -0.000001566 -0.000000918 -0.000000742 0.000000198 0.000000048 -0.000000538 0.000000854 -0.000000027 -0.000000660 0.000000535 0.000000060 0.002236469 0.000367957 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7546 0.7533 0.7534 0.7539 0.7535 0.7537 0.7535 0.7532 0.7532 0.7532 0.7531 0.7531 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 open 1 1 1 -506.182259961801 -506.182260637581 -0.000000675780 -506.182260695473 -0.000000057893 -506.182260697924 -0.000000002451 -506.182260698984 -0.000000001060 -506.182260699043 -0.000000000059 -506.182260699058 -0.000000000014 -506.182260699045 0.000000000012 -506.182260699 8 0.7532 5.006073883049e+02 -2.516732750572e+03 8.376978484818e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572727376 LenY= 1572661910 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. 0.7532 (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 C C C C C C H H H H H N H B H H H C H C H O H C H H H 13 13 13 13 13 13 1 1 1 1 1 14 1 11 1 1 1 13 1 13 1 17 1 13 1 1 1 0.00386 0.05948 0.00328 -0.00191 0.00430 -0.00212 -0.00023 -0.00027 0.00022 -0.00033 0.00015 -0.00557 0.00220 0.19578 -0.00558 -0.00569 0.00345 0.00300 0.00003 -0.00006 0.00001 0.00182 -0.00014 0.00015 -0.00000 -0.00000 -0.00000 4.34404 66.86514 3.68245 -2.15160 4.83712 -2.38123 -1.04701 -1.22257 0.97396 -1.49305 0.66863 -1.80085 9.84106 280.81640 -24.94481 -25.45583 15.43477 3.37736 0.13865 -0.06506 0.03344 -1.10597 -0.63919 0.16631 -0.01259 -0.00209 -0.00081 1.55006 23.85914 1.31399 -0.76774 1.72601 -0.84968 -0.37360 -0.43624 0.34753 -0.53276 0.23858 -0.64259 3.51153 100.20228 -8.90093 -9.08327 5.50751 1.20512 0.04947 -0.02322 0.01193 -0.39464 -0.22808 0.05934 -0.00449 -0.00074 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-0.000597 -0.000972 -0.000889 -0.002113 -0.003987 -0.000943 -0.000376 -0.000943 -0.000534 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 0.001054 -0.032003 0.009993 -0.006084 0.006398 -0.005327 0.000269 -0.001274 -0.001220 -0.001825 -0.001106 -0.008521 -0.006585 -0.196376 -0.006816 0.021916 0.003104 0.004630 0.001621 0.002331 0.001205 0.002365 0.007871 0.000616 0.000351 0.000429 0.000621 -0.004305 -0.014361 -0.007204 0.003273 -0.008407 0.002975 0.000581 0.002755 0.000165 -0.001302 -0.000311 -0.001494 0.007156 -0.231034 0.009426 -0.008920 -0.002086 0.001486 0.001360 -0.000076 0.000079 -0.000623 0.004754 -0.000350 -0.000268 -0.000178 -0.000237 -0.012121 0.020923 -0.015770 0.007254 -0.014960 0.005768 0.002868 -0.000364 0.000199 0.000142 0.000829 0.009491 -0.010749 0.126662 0.024297 0.015714 -0.008754 0.002314 0.000992 0.000193 0.000136 -0.001466 0.004762 -0.000882 -0.001375 -0.000450 -0.000560 0.9006 0.1799 0.3958 -0.4185 0.6056 0.6769 0.1179 0.7752 -0.6206 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-0.2028 0.4177 -36.788 -34.725 71.513 -13.127 -12.391 25.518 -12.271 -11.583 23.854 14 B 11 0.2474 0.8992 -0.3609 0.9541 -0.291 -0.071 0.1688 0.3267 0.9299 -0.0391 9.0E-4 0.0382 -20.837 0.454 20.383 -7.435 0.162 7.273 -6.95 0.151 6.799 15 H 1 0.2767 -0.4655 0.8407 -0.4448 0.7135 0.5414 0.8518 0.5237 0.0096 -0.039 7.0E-4 0.0383 -20.811 0.356 20.455 -7.426 0.127 7.299 -6.942 0.119 6.823 16 H 1 0.3512 0.278 0.8941 0.9253 -0.2492 -0.2859 0.1433 0.9277 -0.3448 -0.0102 -0.0075 0.0178 -5.447 -4.026 9.473 -1.944 -1.437 3.38 -1.817 -1.343 3.16 17 H 1 0.0084 -0.312 0.9501 0.8311 -0.5262 -0.1801 0.5561 0.7911 0.2548 -0.0039 -0.0033 0.0072 -0.529 -0.442 0.97 -0.189 -0.158 0.346 -0.176 -0.147 0.324 18 C 13 -0.629 0.1859 0.7548 -0.3397 0.8077 -0.4819 0.6993 0.5595 0.4449 -0.0015 -0.0013 0.0028 -0.793 -0.694 1.487 -0.283 -0.248 0.531 -0.264 -0.232 0.496 19 H 1 0.8239 -0.546 0.1518 -0.1432 0.0586 0.988 0.5483 0.8358 0.0299 -0.0021 -9.0E-4 0.003 -0.279 -0.127 0.406 -0.1 -0.045 0.145 -0.093 -0.042 0.136 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0.92792 0.95365 1.00297 1.00601 1.02774 1.04251 1.09412 1.10919 1.14085 1.14977 1.15755 1.20272 1.26351 1.26953 1.27543 1.29215 1.31048 1.31931 1.32924 1.34557 1.35085 1.35753 1.37796 1.38542 1.42601 1.46613 1.49904 1.50352 1.52314 1.56791 1.57364 1.57853 1.61110 1.61693 1.65426 1.70642 1.73987 1.75187 1.75327 1.76500 1.78812 1.81185 1.82219 1.82337 1.83021 1.83371 1.83617 1.83923 1.85768 1.86143 1.86620 1.88692 1.90660 1.90922 1.91662 1.92730 1.94555 1.95710 1.97164 1.98455 1.99762 2.01553 2.03659 2.05467 2.06339 2.08190 2.09456 2.12147 2.14535 2.16823 2.18165 2.21391 2.22230 2.23136 2.24461 2.25392 2.28110 2.32977 2.36085 2.36532 2.37628 2.37874 2.39175 2.39973 2.40411 2.41836 2.42933 2.47473 2.49983 2.50855 2.60395 2.60999 2.68247 2.68785 2.70044 2.71348 2.71555 2.72681 2.76638 2.80105 2.80860 2.83077 2.85821 2.88659 2.91377 2.92811 2.94925 2.98737 2.99349 3.02678 3.04066 3.10616 3.11932 3.16877 3.21077 3.25745 3.29080 3.32098 3.45921 3.50831 3.67373 3.73428 -19.31244 -14.51493 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0.92101 0.92798 0.95580 1.00420 1.00664 1.04167 1.05195 1.09533 1.11021 1.14295 1.15066 1.16864 1.20326 1.26755 1.27006 1.28418 1.30410 1.31171 1.31968 1.32987 1.34797 1.35342 1.35905 1.37843 1.38597 1.43577 1.47058 1.50016 1.50835 1.53723 1.56829 1.57445 1.57948 1.61635 1.62477 1.65820 1.70669 1.74007 1.75199 1.75438 1.76613 1.78864 1.81230 1.82286 1.82397 1.83078 1.83412 1.83675 1.84023 1.85812 1.86178 1.86813 1.88743 1.90801 1.91443 1.92715 1.93046 1.94829 1.95928 1.97287 1.98579 1.99911 2.01660 2.03968 2.05501 2.06353 2.08262 2.09507 2.12821 2.14975 2.16842 2.18278 2.21519 2.22318 2.23193 2.24485 2.25572 2.28236 2.33085 2.36120 2.36614 2.37688 2.37946 2.39197 2.40113 2.40455 2.41897 2.42987 2.47501 2.50033 2.50869 2.60535 2.61197 2.68463 2.69149 2.70407 2.71427 2.71619 2.72696 2.77501 2.80119 2.80869 2.83084 2.85916 2.88676 2.91381 2.92862 2.94945 2.98770 2.99385 3.02677 3.04157 3.10713 3.11932 3.16879 3.21095 3.25752 3.29136 3.32137 3.45923 3.50865 3.67375 3.73474 2-A. -1.39611161e-01 2.56802210e+00 -1.10257891e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3549 6.5273 -2.8025 7.1123 -68.1734 -89.4000 -69.7240 5.4859 2.7158 6.4965 7.5924 -13.6342 6.0418 5.4859 2.7158 6.4965 -6.7579 100.3439 -19.1976 0.8311 32.0547 -0.6800 5.7060 10.0042 -15.8803 -12.2183 -2019.2920 -1161.9319 -432.0129 27.3509 55.7271 59.9474 32.6924 -1.5687 28.6537 -496.8473 -408.5023 -213.4663 14.4503 -13.9758 8.1645 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -506.1822607 0.75319 0. 0.750007 7.61E-9 4.675E-6 5.6616266,-10.8869776,5.2253509,3.1918548,2.4146171,4.0592499 C01 [X(C9H15B1N1O1)] -0.0017836 2.6292944 -0.9574533 0.000000794 0.000001175 0.000000931 0.000004999 -0.000009877 0.000007745 -0.000000314 0.000005526 -0.000000843 0.000000078 0.000000700 0.000000684 -0.000002185 0.000002081 -0.000000236 0.000002221 -0.000001462 -0.000000954 -0.000003373 -0.000000011 0.000001816 -0.000000743 0.000000693 -0.000000092 -0.000000123 0.000000891 0.000000357 0.000000908 0.000001257 0.000000270 0.000001455 0.000000974 0.000000002 0.000009395 0.000005926 -0.000011316 -0.000006204 -0.000002916 0.000001207 -0.000004229 -0.000002233 0.000004442 -0.000002021 0.000000130 0.000000910 -0.000000855 0.000001802 -0.000000250 0.000006067 0.000004676 0.000003871 0.000010790 0.000005473 -0.000009964 -0.000001621 0.000001098 0.000000483 -0.000014763 -0.000015574 0.000002795 0.000001108 -0.000001208 -0.000001034 -0.000000569 -0.000005417 0.000003904 -0.000005251 0.000000046 -0.000000107 0.000003107 0.000015217 -0.000004446 0.000001032 -0.000001632 0.000000929 0.000000039 -0.000003224 -0.000000401 0.000000254 -0.000004111 -0.000000703 148.91340000000002 AuxInfo=1/0/N:5,4,6,3,1,2,14,12;18,24,20,22/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;1.3,3.3/rA:27nC3C3C3C3C3C3HHHHHN4HBHHHC3HC3HOHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;;s18;s18;s20;s20;s18;s22;s24;s24;s24;/rC:-.6722,.2196,.8583;-.9012,-.5641,-.2736;-2.108,-.4801,-.9627;-3.0941,.4005,-.5188;-2.8719,1.1949,.6037;-1.6585,1.1012,1.2888;.2705,.1203,1.4012;-2.2831,-1.1086,-1.8396;-4.0421,.463,-1.0571;-3.6452,1.8835,.9496;-1.4813,1.7151,2.1744;.1291,-1.4881,-.703;-.0384,-1.7703,-1.6684;.2313,-2.8291,.1872;.5992,-2.5666,1.315;-.7075,-3.5649,-.0419;1.0315,-.9887,-.6936;3.1954,-.587,1.3143;3.8655,-.5202,2.1714;3.0485,.4704,.521;3.5621,1.424,.6969;2.2664,.4432,-.5943;2.6732,-1.5307,1.1263;1.864,1.6942,-1.1053;1.2986,1.5028,-2.0258;1.2118,2.2278,-.3939;2.7378,2.3221,-1.3487; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 75 C1[X(C9H15BNO)] 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 0 148.91340000000002 AuxInfo=1/0/N:5,4,6,3,1,2,14,12;18,24,20,22/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;1.3,3.3/rA:27nC3C3C3C3C3C3HHHHHN4HBHHHC3HC3HOHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;;s18;s18;s20;s20;s18;s22;s24;s24;s24;/rC:-.6722,.2196,.8583;-.9012,-.5641,-.2736;-2.108,-.4801,-.9627;-3.0941,.4005,-.5188;-2.8719,1.1949,.6037;-1.6585,1.1012,1.2888;.2705,.1203,1.4012;-2.2831,-1.1086,-1.8396;-4.0421,.463,-1.0571;-3.6452,1.8835,.9496;-1.4813,1.7151,2.1744;.1291,-1.4881,-.703;-.0384,-1.7703,-1.6684;.2313,-2.8291,.1872;.5992,-2.5666,1.315;-.7075,-3.5649,-.0419;1.0315,-.9887,-.6936;3.1954,-.587,1.3143;3.8655,-.5202,2.1714;3.0485,.4704,.521;3.5621,1.424,.6969;2.2664,.4432,-.5943;2.6732,-1.5307,1.1263;1.864,1.6942,-1.1053;1.2986,1.5028,-2.0258;1.2118,2.2278,-.3939;2.7378,2.3221,-1.3487; 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 12 12 12 12 12 12 1 1 1 1 1 14 1 11 1 1 1 12 1 12 1 16 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 2 1 3 1 1 1 0 1 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NH2Ph_BH2_a_OMe.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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 17 18 18 18 20 20 22 24 24 24 2 6 7 3 12 4 8 5 9 6 10 11 13 14 17 15 16 22 19 20 23 21 22 24 25 26 27 1.3957 1.3911 1.0924 1.3923 1.449 1.3946 1.093 1.393 1.0919 1.3965 1.0917 1.092 1.0197 1.6129 1.0313 1.215 1.2146 1.8935 1.09 1.3301 1.0948 1.0973 1.3625 1.41 1.0971 1.1028 1.1032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 15 19 19 20 18 18 21 17 17 20 22 22 22 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 18 18 18 20 20 20 22 22 22 24 24 24 24 24 24 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 17 14 17 17 15 16 16 20 23 23 21 22 22 20 24 24 25 26 27 26 27 27 119.374 119.5718 121.047 120.6434 118.801 120.5429 119.5695 120.0809 120.3466 120.2532 119.54 120.2068 119.7089 120.1372 120.153 120.4474 119.4744 120.0757 109.891 114.3108 108.1016 107.6273 106.6415 110.005 110.6016 110.5227 122.6871 119.2165 118.7586 122.0198 122.9292 122.3961 114.661 115.6178 117.7645 116.2847 107.2399 111.3632 111.0322 108.7153 108.8091 109.5938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 12 12 17 17 22 22 7 7 -1 -2 167.006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 195.8105 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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 13 13 17 17 2 2 13 13 14 14 19 19 23 23 18 18 21 21 17 17 17 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 20 20 20 20 22 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 22 22 22 22 22 22 20 20 20 20 22 22 22 22 24 24 24 24 24 24 3 12 3 12 5 11 5 11 4 8 4 8 13 14 17 13 14 17 5 9 5 9 6 10 6 10 1 11 1 11 15 16 15 16 15 16 20 24 20 24 20 24 21 22 21 22 17 24 17 24 25 26 27 25 26 27 -0.6621 -179.3741 178.3711 -0.3409 0.5613 179.9862 -178.4573 0.9676 0.2628 -179.1134 178.9523 -0.4239 -162.6041 76.2767 -46.5843 18.6826 -102.4366 134.7023 0.2418 -179.746 179.6164 -0.3714 -0.3405 -179.9984 179.6473 -0.0106 -0.0647 -179.4861 179.5932 0.1717 -66.3376 72.8419 171.3002 -49.5202 55.4852 -165.3353 97.2651 -41.4272 -149.3953 71.9124 -24.3324 -163.0247 -1.015 177.5653 179.8124 -1.6073 16.6013 160.9939 -164.7098 -20.3173 -39.7144 79.11 -158.465 176.6772 -64.4984 57.9267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00117 0.00175 0.00218 0.00398 0.00441 0.01222 0.01754 0.01808 0.01821 0.01911 0.02016 0.02160 0.02383 0.02439 0.02512 0.02726 0.03009 0.03050 0.03172 0.03247 0.03563 0.04139 0.04222 0.04472 0.06236 0.06285 0.07389 0.08984 0.09786 0.10306 0.11012 0.11108 0.11451 0.11682 0.12206 0.12503 0.12539 0.13035 0.13977 0.14501 0.16225 0.18111 0.18879 0.18930 0.19082 0.19248 0.19760 0.22453 0.23180 0.23341 0.24355 0.30564 0.33561 0.33700 0.35117 0.35278 0.35533 0.36017 0.36162 0.36435 0.36518 0.36685 0.36869 0.37306 0.40201 0.43427 0.43504 0.44525 0.44980 0.45534 0.49604 0.49764 0.53293 0.66970 Angle between quadratic step and forces= 73.05 degrees. 1 2 0.00141645 0.00000080 0.00000046 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 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 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 2.63750 2.62888 2.06435 2.63098 2.73816 2.63544 2.06543 2.63237 2.06342 2.63909 2.06294 2.06363 1.92687 3.04791 1.94894 2.29605 2.29519 3.57827 2.05990 2.51348 2.06884 2.07351 2.57470 2.66446 2.07321 2.08399 2.08468 2.08347 2.08692 2.11267 2.10562 2.07347 2.10387 2.08688 2.09581 2.10045 2.09881 2.08637 2.09800 2.08931 2.09679 2.09707 2.10220 2.08522 2.09572 1.91796 1.99510 1.88673 1.87845 1.86125 1.91995 1.93036 1.92899 2.14129 2.08072 2.07273 2.12965 2.14552 2.13621 2.00121 2.01791 2.05538 2.02955 1.87169 1.94365 1.93788 1.89744 1.89908 1.91277 2.91480 3.41754 -0.01156 -3.13067 3.11316 -0.00595 0.00980 3.14135 -3.11467 0.01689 0.00459 -3.12612 3.12331 -0.00740 -2.83798 1.33128 -0.81305 0.32607 -1.78786 2.35100 0.00422 -3.13716 3.13490 -0.00648 -0.00594 -3.14156 3.13544 -0.00018 -0.00113 -3.13262 3.13449 0.00300 -1.15781 1.27133 2.98975 -0.86429 0.96840 -2.88564 1.69760 -0.72304 -2.60744 1.25511 -0.42468 -2.84532 -0.01772 3.09910 3.13832 -0.02805 0.28975 2.80987 -2.87473 -0.35460 -0.69315 1.38073 -2.76574 3.08360 -1.12571 1.01101 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00023 -0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00006 0.00005 -0.00010 -0.00007 0.00002 0.00015 0.00006 -0.00005 0.00001 -0.00002 -0.00001 0.00003 -0.00005 0.00005 -0.00001 -0.00057 0.00027 0.00001 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00006 -0.00014 0.00067 0.00000 -0.00023 -0.00002 -0.00024 0.00005 0.00003 0.00007 0.00005 -0.00007 -0.00008 0.00016 0.00015 -0.00148 -0.00138 -0.00153 -0.00170 -0.00161 -0.00176 0.00008 0.00005 0.00010 0.00007 -0.00003 -0.00003 -0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00011 -0.00009 -0.00002 0.00000 -0.00009 -0.00007 0.00002 0.00053 -0.00024 0.00028 0.00010 0.00062 0.00013 0.00006 -0.00012 -0.00019 0.00071 0.00037 0.00065 0.00031 -0.00069 -0.00072 -0.00068 -0.00003 -0.00006 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00023 -0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00006 0.00005 -0.00010 -0.00007 0.00002 0.00015 0.00006 -0.00005 0.00001 -0.00002 -0.00001 0.00003 -0.00005 0.00005 -0.00001 -0.00057 0.00027 0.00001 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00006 -0.00014 0.00067 0.00000 -0.00023 -0.00002 -0.00024 0.00005 0.00003 0.00007 0.00005 -0.00007 -0.00008 0.00016 0.00015 -0.00148 -0.00138 -0.00153 -0.00170 -0.00161 -0.00176 0.00008 0.00005 0.00010 0.00007 -0.00003 -0.00003 -0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00011 -0.00009 -0.00002 0.00000 -0.00009 -0.00007 0.00002 0.00053 -0.00024 0.00028 0.00010 0.00062 0.00013 0.00006 -0.00012 -0.00019 0.00071 0.00037 0.00065 0.00031 -0.00069 -0.00072 -0.00068 -0.00003 -0.00006 -0.00002 2.63751 2.62887 2.06434 2.63098 2.73817 2.63545 2.06543 2.63235 2.06342 2.63911 2.06294 2.06363 1.92687 3.04793 1.94896 2.29605 2.29518 3.57804 2.05989 2.51346 2.06885 2.07351 2.57466 2.66449 2.07320 2.08398 2.08467 2.08347 2.08694 2.11265 2.10560 2.07348 2.10388 2.08691 2.09581 2.10041 2.09880 2.08637 2.09802 2.08930 2.09680 2.09707 2.10222 2.08521 2.09571 1.91790 1.99515 1.88663 1.87839 1.86127 1.92010 1.93042 1.92894 2.14130 2.08070 2.07272 2.12967 2.14547 2.13626 2.00121 2.01734 2.05565 2.02956 1.87166 1.94362 1.93785 1.89745 1.89909 1.91284 2.91467 3.41821 -0.01156 -3.13089 3.11314 -0.00619 0.00985 3.14138 -3.11460 0.01694 0.00452 -3.12620 3.12347 -0.00725 -2.83945 1.32990 -0.81458 0.32437 -1.78946 2.34924 0.00430 -3.13711 3.13500 -0.00641 -0.00598 3.14159 3.13543 -0.00018 -0.00116 -3.13264 3.13446 0.00298 -1.15792 1.27124 2.98973 -0.86429 0.96831 -2.88571 1.69761 -0.72251 -2.60768 1.25538 -0.42458 -2.84470 -0.01758 3.09916 3.13820 -0.02824 0.29046 2.81025 -2.87408 -0.35429 -0.69384 1.38001 -2.76641 3.08357 -1.12577 1.01099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.004502 0.001417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.147349e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 255 A 243 A 243 405 255 45 44 672.2637560569 27 27 27 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 -0.0185029706 0.000000 1.395705 0.000000 2.422234 1.392256 0.000000 2.791882 2.408249 1.394613 0.000000 2.419636 2.783498 2.417211 1.392992 0.000000 1.391146 2.405836 2.787769 2.412259 1.396545 0.000000 1.092406 2.155514 3.406734 3.884007 3.415514 2.167066 0.000000 3.411418 2.158333 1.092978 2.163278 3.409208 3.880711 4.305073 0.000000 3.883774 3.396165 2.153787 1.091915 2.159452 3.404623 4.975824 2.485183 0.000000 3.408105 3.875156 3.406829 2.158500 1.091660 2.161864 4.318044 4.311350 2.490451 0.000000 2.150064 3.394677 3.879782 3.403276 2.161346 1.092028 2.491954 4.972705 4.309022 2.492163 0.000000 2.448697 1.448973 2.467440 3.740317 4.232282 3.723876 2.652231 2.693439 4.618517 5.323908 4.597011 0.000000 3.278084 2.035824 2.538891 3.920654 4.688700 4.428908 3.618282 2.346454 4.624990 5.763086 5.384820 1.019658 0.000000 3.249887 2.573941 3.508937 4.689062 5.098660 4.498070 3.189737 3.659245 5.536038 6.149580 5.247032 1.612886 2.153404 0.000000 3.096526 2.963968 4.107410 5.080097 5.167582 4.307129 2.708334 4.514972 6.028833 6.160534 4.837326 2.335974 3.153024 1.215019 0.000000 3.890249 3.015898 3.510684 4.652653 5.268463 4.944433 4.076697 3.427374 5.326626 6.268784 5.778241 2.334543 2.512691 1.214561 2.131984 0.000000 2.602167 2.022818 3.191808 4.356749 4.657047 3.941313 2.489390 3.509154 5.289658 5.728973 4.674354 1.031336 1.644896 2.191616 2.590598 3.175719 0.000000 3.977049 4.393576 5.772517 6.625174 6.363355 5.139193 3.010405 6.342904 7.688054 7.282132 5.283004 3.779295 4.555612 3.883696 3.264791 5.093066 2.979143 0.000000 4.781451 5.357329 6.745879 7.518020 7.126828 5.824322 3.731899 7.364731 8.597604 7.979981 5.795142 4.812417 5.616681 4.740856 3.948400 5.922950 4.057011 1.090050 0.000000 3.744442 4.159530 5.449290 6.230427 5.965216 4.810832 2.935082 6.040848 7.264079 6.854657 4.980156 3.722443 4.398073 4.351467 3.981633 5.541497 2.769968 1.330074 2.091096 0.000000 4.405195 4.981443 6.207223 6.843260 6.438753 5.263952 3.609676 6.856663 7.862742 7.226282 5.263328 4.714310 5.362949 5.426126 5.008550 6.607853 3.762781 2.135362 2.458855 1.097255 0.000000 3.285693 3.339321 4.485960 5.361235 5.329438 4.402744 2.840746 4.965584 6.325445 6.277323 4.829914 2.882657 3.371267 3.932053 3.935054 5.021389 1.893538 2.359502 3.336856 1.362470 2.075536 0.000000 3.785137 3.958529 5.322355 6.300593 6.200825 5.071220 2.928156 5.791296 7.337317 7.183982 5.375199 3.133731 3.901309 2.920718 2.325961 4.114806 2.510144 1.094785 1.880179 2.124097 3.115231 2.650003 0.000000 3.530257 3.665758 4.530430 5.157581 5.059564 4.300171 3.361382 5.059001 6.033211 5.882965 4.684802 3.646715 3.992357 4.979678 5.060909 5.949911 2.839176 3.582076 4.432458 2.354938 2.490903 1.409969 4.004393 0.000000 3.721414 3.490153 4.082534 4.773076 4.939905 4.460076 3.835690 4.436541 5.526499 5.782627 5.041233 3.473156 3.553653 4.980206 5.311394 5.800138 2.837966 4.372819 5.319614 3.257958 3.541586 2.026951 4.585585 1.097095 0.000000 3.024944 3.503375 4.321706 4.679243 4.328844 3.512731 2.924015 5.043389 5.581852 5.051079 3.756509 3.882678 4.378561 5.183786 5.126634 6.112477 3.235494 3.843945 4.601578 2.701700 2.712925 2.082550 4.309658 1.102797 1.787790 0.000000 4.573773 4.767371 5.610972 6.196154 6.045767 5.270119 4.300816 6.100840 7.036151 6.798248 5.529953 4.662559 4.955516 5.931023 5.963971 6.945092 3.781859 3.970404 4.662801 2.649732 2.381315 2.078810 4.579755 1.103166 1.789139 1.802523 0.000000 C9H15BNO(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 0 148.91340000000002 AuxInfo=1/0/N:5,4,6,3,1,2,14,12;18,24,20,22/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;1.3,3.3/rA:27nC3C3C3C3C3C3HHHHHN4HBHHHC3HC3HOHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;;s18;s18;s20;s20;s18;s22;s24;s24;s24;/rC:-.7058,.2519,.8542;-.9631,-.603,-.2186;-2.2046,-.5972,-.8487;-3.1974,.276,-.4052;-2.9477,1.1407,.658;-1.6995,1.1253,1.2842;.2654,.214,1.3529;-2.4009,-1.2807,-1.6787;-4.1723,.2772,-.897;-3.7262,1.8235,1.0037;-1.5001,1.7948,2.1237;.0761,-1.5172,-.6474;-.129,-1.8601,-1.5856;.2681,-2.8006,.3104;.6819,-2.4616,1.4014;-.6549,-3.5776,.1714;.96,-.9899,-.7123;3.2051,-.4043,1.1565;3.9139,-.2668,1.9731;2.983,.6002,.3134;3.4713,1.5781,.4089;2.1482,.4837,-.7571;2.7071,-1.3733,1.0488;1.6782,1.6897,-1.3165;1.0751,1.4275,-2.1946;1.0438,2.2427,-.6038;2.5168,2.3297,-1.6391; 1.3261494 0.5685193 0.4986023 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= 255 255 255 255 255 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -506.182260699054 -506.182260699 1 0.7532 5.006073882915e+02 -2.516732749648e+03 8.376978475713e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572727376 LenY= 1572661910 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. 0.7532 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8117 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= 81 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= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.10D-14 1.19D-09 XBig12= 1.26D+02 3.36D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.10D-14 1.19D-09 XBig12= 1.21D+01 8.54D-01. 81 vectors produced by pass 2 Test12= 2.10D-14 1.19D-09 XBig12= 3.34D-01 9.26D-02. 81 vectors produced by pass 3 Test12= 2.10D-14 1.19D-09 XBig12= 4.20D-03 8.22D-03. 81 vectors produced by pass 4 Test12= 2.10D-14 1.19D-09 XBig12= 3.77D-05 9.63D-04. 81 vectors produced by pass 5 Test12= 2.10D-14 1.19D-09 XBig12= 3.54D-07 7.39D-05. 80 vectors produced by pass 6 Test12= 2.10D-14 1.19D-09 XBig12= 3.04D-09 5.59D-06. 39 vectors produced by pass 7 Test12= 2.10D-14 1.19D-09 XBig12= 2.76D-11 4.17D-07. 6 vectors produced by pass 8 Test12= 2.10D-14 1.19D-09 XBig12= 2.39D-13 3.74D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.19D-09 XBig12= 2.54D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 614 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.22 Bohr**3. 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55.7271 59.9474 32.6924 -1.5687 28.6537 -496.8473 -408.5023 -213.4663 14.4503 -13.9758 8.1645 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -506.1822607 0.75319 0. 0.750007 3.944E-9 4.67E-6 0.2277994 0.2420079 -505.9402528 -505.9393086 -505.9979088 5.6616308,-10.8869816,5.2253507,3.1918577,2.4146194,4.0592497 C01 [X(C9H15B1N1O1)] -0.0017844 2.6292945 -0.9574546 -0.0967323 0.0273405 0.0082033 0.1037007 -0.2397341 -0.0327474 0.1834636 -0.1440913 -0.0748473 0.4850031 -0.4175522 -0.0535536 -0.4989349 0.4741469 0.1159571 -0.1084487 0.1689103 0.0349439 -0.2208514 0.1893288 0.047228 0.0485031 -0.0951853 0.068599 -0.03686 0.1103047 -0.0181646 0.0789895 -0.0594035 0.0650108 -0.0373437 -0.0213274 0.0526522 0.0970716 0.0205896 -0.0065652 -0.0987508 0.0044658 -0.0442483 -0.0590035 -0.0814675 0.0330602 -0.0636717 0.0524412 -0.106275 0.0730866 -0.1094102 0.0501431 -0.0942512 0.0226645 0.0936346 0.0295796 0.0964788 0.0593288 0.0647904 0.0217061 -0.0393325 0.0352407 0.0898614 0.0030477 -0.0554492 -0.00635 0.0708905 0.088356 0.0112469 0.0063389 0.013654 0.0368401 -0.0931265 -0.0168945 -0.073221 0.0035622 -0.0324795 0.0271629 -0.069629 0.02172 0.0911499 -0.0160576 -0.0755395 -0.0106976 0.0546704 0.0022339 0.0798844 0.0215176 0.0813306 0.0408143 -0.0500452 0.0213705 -0.0508774 0.0766707 0.0787011 -0.0086398 -0.0337046 0.0099712 0.0425717 -0.0782389 -0.0279945 -0.0819121 -0.0031578 -0.4137926 -0.0169476 -0.0173171 0.140056 -0.7602067 0.0956765 -0.1083342 0.2368879 -0.204293 0.1501392 0.0152371 -0.0427991 0.0335335 0.1853314 0.0522128 -0.0254239 0.0154949 0.171706 -0.3129523 0.3932783 0.2176291 0.2000281 0.2463251 -0.145599 0.3626954 -0.3467875 0.0884704 -0.0449072 -0.0749861 -0.0352555 -0.0980615 -0.1658294 -0.0979174 -0.1295247 0.0231362 -0.2604594 -0.2179387 -0.2636004 -0.0712447 -0.0556502 -0.1605367 0.0264964 -0.0894444 0.0058431 -0.0990491 0.5073184 0.2283618 0.0002568 0.2853439 0.266914 0.0098026 0.0423963 0.0094521 0.1504663 -0.302937 0.0821947 0.0814755 0.1278 -0.2794411 0.1525553 0.0592558 0.0982226 -0.286146 0.051584 -0.0144129 -0.0813908 -0.0567048 0.0704159 -0.0149236 -0.0695352 0.0128394 0.0423662 0.4043818 -0.1747113 0.5535225 0.1357277 0.2415847 -0.0762947 0.5643462 -0.5222512 0.8929777 0.0740517 -0.0561127 -0.0374333 -0.1145464 -0.041293 -0.0164823 -0.0589006 0.0483276 0.0524917 -0.8108569 0.2879533 -0.5523208 -0.1483799 -0.8043195 0.2156817 -0.4563704 0.6601017 -1.1161107 0.2012584 -0.0047848 -0.0336191 0.0047561 0.1055162 0.0034808 -0.0424065 -0.0060323 0.0811838 0.3433844 -0.1614394 0.07564 -0.1256424 0.7988622 -0.4019955 -0.0128965 -0.2976983 0.4026108 0.0384657 0.0249519 -0.0964609 -0.0129317 0.0242729 -0.0413444 -0.0825181 0.0133462 -0.0329489 0.0127542 0.0854214 0.0264489 0.0891684 -0.0346134 0.0543941 0.0876367 -0.0666013 -0.0296506 -0.1022998 -0.1165329 0.0548948 -0.0290838 -0.0533172 0.0875217 0.0123969 0.0341437 0.0553281 137.5713532|-21.1816928|128.8663008|15.5096604|7.2679138|109.2282095 0.000000817 0.000001137 0.000000904 0.000004958 -0.000009872 0.000007692 -0.000000304 0.000005531 -0.000000838 0.000000076 0.000000681 0.000000663 -0.000002223 0.000002065 -0.000000283 0.000002221 -0.000001455 -0.000000949 -0.000003353 -0.000000008 0.000001831 -0.000000735 0.000000711 -0.000000061 -0.000000102 0.000000890 0.000000376 0.000000900 0.000001268 0.000000281 0.000001464 0.000001002 0.000000040 0.000009388 0.000005928 -0.000011306 -0.000006202 -0.000002912 0.000001221 -0.000004218 -0.000002253 0.000004435 -0.000002019 0.000000133 0.000000911 -0.000000857 0.000001813 -0.000000246 0.000006064 0.000004672 0.000003873 0.000010794 0.000005441 -0.000009935 -0.000001604 0.000001100 0.000000503 -0.000014788 -0.000015527 0.000002729 0.000001117 -0.000001202 -0.000001029 -0.000000573 -0.000005393 0.000003906 -0.000005264 0.000000026 -0.000000110 0.000003114 0.000015207 -0.000004451 0.000001045 -0.000001628 0.000000950 0.000000048 -0.000003231 -0.000000409 0.000000235 -0.000004125 -0.000000698 148.91340000000002 AuxInfo=1/0/N:5,4,6,3,1,2,14,12;18,24,20,22/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;1.3,3.3/rA:27nC3C3C3C3C3C3HHHHHN4HBHHHC3HC3HOHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;;s18;s18;s20;s20;s18;s22;s24;s24;s24;/rC:-.6722,.2196,.8583;-.9012,-.5641,-.2736;-2.108,-.4801,-.9627;-3.0941,.4005,-.5188;-2.8719,1.1949,.6037;-1.6585,1.1012,1.2888;.2705,.1203,1.4012;-2.2831,-1.1086,-1.8396;-4.0421,.463,-1.0571;-3.6452,1.8835,.9496;-1.4813,1.7151,2.1744;.1291,-1.4881,-.703;-.0384,-1.7703,-1.6684;.2313,-2.8291,.1872;.5992,-2.5666,1.315;-.7075,-3.5649,-.0419;1.0315,-.9887,-.6936;3.1954,-.587,1.3143;3.8655,-.5202,2.1714;3.0485,.4704,.521;3.5621,1.424,.6969;2.2664,.4432,-.5943;2.6732,-1.5307,1.1263;1.864,1.6942,-1.1053;1.2986,1.5028,-2.0258;1.2118,2.2278,-.3939;2.7378,2.3221,-1.3487; Gaussian 16 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 75 C1[X(C9H15BNO)] 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 0 148.91340000000002 AuxInfo=1/0/N:5,4,6,3,1,2,14,12;18,24,20,22/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;1.3,3.3/rA:27nC3C3C3C3C3C3HHHHHN4HBHHHC3HC3HOHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;;s18;s18;s20;s20;s18;s22;s24;s24;s24;/rC:-.6722,.2196,.8583;-.9012,-.5641,-.2736;-2.108,-.4801,-.9627;-3.0941,.4005,-.5188;-2.8719,1.1949,.6037;-1.6585,1.1012,1.2888;.2705,.1203,1.4012;-2.2831,-1.1086,-1.8396;-4.0421,.463,-1.0571;-3.6452,1.8835,.9496;-1.4813,1.7151,2.1744;.1291,-1.4881,-.703;-.0384,-1.7703,-1.6684;.2313,-2.8291,.1872;.5992,-2.5666,1.315;-.7075,-3.5649,-.0419;1.0315,-.9887,-.6936;3.1954,-.587,1.3143;3.8655,-.5202,2.1714;3.0485,.4704,.521;3.5621,1.424,.6969;2.2664,.4432,-.5943;2.6732,-1.5307,1.1263;1.864,1.6942,-1.1053;1.2986,1.5028,-2.0258;1.2118,2.2278,-.3939;2.7378,2.3221,-1.3487; chk=NH2Ph_BH2_a_OMe.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 12 12 12 12 12 12 1 1 1 1 1 14 1 11 1 1 1 12 1 12 1 16 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 2 1 3 1 1 1 0 1 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NH2Ph_BH2_a_OMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 657 A 582 A 582 867 657 45 44 672.2637560569 27 27 27 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 -0.0185029706 0.000000 1.395705 0.000000 2.422234 1.392256 0.000000 2.791882 2.408249 1.394613 0.000000 2.419636 2.783498 2.417211 1.392992 0.000000 1.391146 2.405836 2.787769 2.412259 1.396545 0.000000 1.092406 2.155514 3.406734 3.884007 3.415514 2.167066 0.000000 3.411418 2.158333 1.092978 2.163278 3.409208 3.880711 4.305073 0.000000 3.883774 3.396165 2.153787 1.091915 2.159452 3.404623 4.975824 2.485183 0.000000 3.408105 3.875156 3.406829 2.158500 1.091660 2.161864 4.318044 4.311350 2.490451 0.000000 2.150064 3.394677 3.879782 3.403276 2.161346 1.092028 2.491954 4.972705 4.309022 2.492163 0.000000 2.448697 1.448973 2.467440 3.740317 4.232282 3.723876 2.652231 2.693439 4.618517 5.323908 4.597011 0.000000 3.278084 2.035824 2.538891 3.920654 4.688700 4.428908 3.618282 2.346454 4.624990 5.763086 5.384820 1.019658 0.000000 3.249887 2.573941 3.508937 4.689062 5.098660 4.498070 3.189737 3.659245 5.536038 6.149580 5.247032 1.612886 2.153404 0.000000 3.096526 2.963968 4.107410 5.080097 5.167582 4.307129 2.708334 4.514972 6.028833 6.160534 4.837326 2.335974 3.153024 1.215019 0.000000 3.890249 3.015898 3.510684 4.652653 5.268463 4.944433 4.076697 3.427374 5.326626 6.268784 5.778241 2.334543 2.512691 1.214561 2.131984 0.000000 2.602167 2.022818 3.191808 4.356749 4.657047 3.941313 2.489390 3.509154 5.289658 5.728973 4.674354 1.031336 1.644896 2.191616 2.590598 3.175719 0.000000 3.977049 4.393576 5.772517 6.625174 6.363355 5.139193 3.010405 6.342904 7.688054 7.282132 5.283004 3.779295 4.555612 3.883696 3.264791 5.093066 2.979143 0.000000 4.781451 5.357329 6.745879 7.518020 7.126828 5.824322 3.731899 7.364731 8.597604 7.979981 5.795142 4.812417 5.616681 4.740856 3.948400 5.922950 4.057011 1.090050 0.000000 3.744442 4.159530 5.449290 6.230427 5.965216 4.810832 2.935082 6.040848 7.264079 6.854657 4.980156 3.722443 4.398073 4.351467 3.981633 5.541497 2.769968 1.330074 2.091096 0.000000 4.405195 4.981443 6.207223 6.843260 6.438753 5.263952 3.609676 6.856663 7.862742 7.226282 5.263328 4.714310 5.362949 5.426126 5.008550 6.607853 3.762781 2.135362 2.458855 1.097255 0.000000 3.285693 3.339321 4.485960 5.361235 5.329438 4.402744 2.840746 4.965584 6.325445 6.277323 4.829914 2.882657 3.371267 3.932053 3.935054 5.021389 1.893538 2.359502 3.336856 1.362470 2.075536 0.000000 3.785137 3.958529 5.322355 6.300593 6.200825 5.071220 2.928156 5.791296 7.337317 7.183982 5.375199 3.133731 3.901309 2.920718 2.325961 4.114806 2.510144 1.094785 1.880179 2.124097 3.115231 2.650003 0.000000 3.530257 3.665758 4.530430 5.157581 5.059564 4.300171 3.361382 5.059001 6.033211 5.882965 4.684802 3.646715 3.992357 4.979678 5.060909 5.949911 2.839176 3.582076 4.432458 2.354938 2.490903 1.409969 4.004393 0.000000 3.721414 3.490153 4.082534 4.773076 4.939905 4.460076 3.835690 4.436541 5.526499 5.782627 5.041233 3.473156 3.553653 4.980206 5.311394 5.800138 2.837966 4.372819 5.319614 3.257958 3.541586 2.026951 4.585585 1.097095 0.000000 3.024944 3.503375 4.321706 4.679243 4.328844 3.512731 2.924015 5.043389 5.581852 5.051079 3.756509 3.882678 4.378561 5.183786 5.126634 6.112477 3.235494 3.843945 4.601578 2.701700 2.712925 2.082550 4.309658 1.102797 1.787790 0.000000 4.573773 4.767371 5.610972 6.196154 6.045767 5.270119 4.300816 6.100840 7.036151 6.798248 5.529953 4.662559 4.955516 5.931023 5.963971 6.945092 3.781859 3.970404 4.662801 2.649732 2.381315 2.078810 4.579755 1.103166 1.789139 1.802523 0.000000 C9H15BNO(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 0 148.91340000000002 AuxInfo=1/0/N:5,4,6,3,1,2,14,12;18,24,20,22/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4;1.3,3.3/rA:27nC3C3C3C3C3C3HHHHHN4HBHHHC3HC3HOHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;;s18;s18;s20;s20;s18;s22;s24;s24;s24;/rC:-.7058,.2519,.8542;-.9631,-.603,-.2186;-2.2046,-.5972,-.8487;-3.1974,.276,-.4052;-2.9477,1.1407,.658;-1.6995,1.1253,1.2842;.2654,.214,1.3529;-2.4009,-1.2807,-1.6787;-4.1723,.2772,-.897;-3.7262,1.8235,1.0037;-1.5001,1.7948,2.1237;.0761,-1.5172,-.6474;-.129,-1.8601,-1.5856;.2681,-2.8006,.3104;.6819,-2.4616,1.4014;-.6549,-3.5776,.1714;.96,-.9899,-.7123;3.2051,-.4043,1.1565;3.9139,-.2668,1.9731;2.983,.6002,.3134;3.4713,1.5781,.4089;2.1482,.4837,-.7571;2.7071,-1.3733,1.0488;1.6782,1.6897,-1.3165;1.0751,1.4275,-2.1946;1.0438,2.2427,-.6038;2.5168,2.3297,-1.6391; 1.3261494 0.5685193 0.4986023 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= 655 655 655 655 655 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -506.478413897173 -506.605060855239 -0.126646958066 -506.736393509483 -0.131332654244 -506.736591245775 -0.000197736292 -506.736634953837 -0.000043708062 -506.736645023492 -0.000010069655 -506.736646027538 -0.000001004046 -506.736646329849 -0.000000302311 -506.736646427415 -0.000000097566 -506.736646453597 -0.000000026182 -506.736646459552 -0.000000005956 -506.736646462450 -0.000000002898 -506.736646464125 -0.000000001675 -506.736646464925 -0.000000000799 -506.736646465053 -0.000000000128 -506.736646465075 -0.000000000022 -506.736646465065 0.000000000010 -506.736646465 17 0.7532 5.038694845252e+02 -2.521061253136e+03 8.382098690595e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571986448 LenY= 1571554142 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. 0.7532 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 C C C C C C H H H H H N H B H H H C H C H O H C H H H 13 13 13 13 13 13 1 1 1 1 1 14 1 11 1 1 1 13 1 13 1 17 1 13 1 1 1 0.00126 0.04726 0.00051 -0.00040 0.00165 -0.00090 -0.00024 -0.00026 0.00022 -0.00031 0.00015 0.00391 0.00210 0.11293 -0.00531 -0.00534 0.00334 0.00242 0.00005 -0.00006 0.00001 0.00117 -0.00019 0.00014 -0.00000 0.00000 0.00000 1.41250 53.12928 0.56885 -0.45158 1.85692 -1.00867 -1.06863 -1.16346 0.96370 -1.37221 0.66967 1.26303 9.40351 161.98971 -23.72168 -23.87509 14.94870 2.71800 0.22213 -0.07212 0.05341 -0.71196 -0.87121 0.15885 -0.01238 0.00147 0.00824 0.50402 18.95785 0.20298 -0.16113 0.66260 -0.35992 -0.38131 -0.41515 0.34387 -0.48964 0.23896 0.45068 3.35541 57.80196 -8.46449 -8.51923 5.33407 0.96985 0.07926 -0.02573 0.01906 -0.25404 -0.31087 0.05668 -0.00442 0.00052 0.00294 0.47116 17.72202 0.18975 -0.15063 0.61940 -0.33645 -0.35646 -0.38809 0.32146 -0.45772 0.22338 0.42130 3.13667 54.03395 -7.91270 -7.96387 4.98635 0.90663 0.07410 -0.02406 0.01782 -0.23748 -0.29061 0.05299 -0.00413 0.00049 0.00275 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 -0.011020 0.022355 -0.002024 0.003896 -0.006629 0.001578 -0.001737 0.000511 0.000588 0.000308 -0.000279 0.010813 -0.004886 0.178865 0.001862 0.022903 -0.007321 -0.000211 0.000597 -0.000466 -0.000161 -0.001208 0.002115 -0.000752 -0.001007 -0.000815 -0.000403 0.007659 -0.006258 0.006452 -0.001189 0.004902 0.001483 0.004384 -0.000993 -0.000005 0.000713 0.000966 -0.003495 -0.001722 -0.109360 -0.027609 0.004189 0.013720 0.003634 -0.000010 0.001270 0.001047 0.003300 0.001754 0.001708 0.001396 0.001771 0.000943 0.003362 -0.016097 -0.004428 -0.002707 0.001726 -0.003061 -0.002647 0.000482 -0.000583 -0.001021 -0.000687 -0.007318 0.006608 -0.069505 0.025747 -0.027092 -0.006400 -0.003423 -0.000587 -0.000804 -0.000886 -0.002092 -0.003869 -0.000956 -0.000389 -0.000956 -0.000539 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 0.000693 -0.033662 0.010246 -0.005941 0.006134 -0.005178 0.000219 -0.001253 -0.001204 -0.001701 -0.001099 -0.008818 -0.006207 -0.204382 -0.007892 0.020219 0.003512 0.004952 0.001589 0.002225 0.001214 0.002248 0.007712 0.000614 0.000356 0.000431 0.000618 -0.004004 -0.014256 -0.007147 0.003051 -0.008100 0.002878 0.000539 0.002724 0.000190 -0.001254 -0.000319 -0.001465 0.007191 -0.238117 0.009667 -0.009188 -0.001995 0.001620 0.001368 -0.000427 0.000073 -0.000665 0.004712 -0.000324 -0.000270 -0.000174 -0.000232 -0.011697 0.021341 -0.014969 0.006851 -0.014290 0.005438 0.002895 -0.000420 0.000186 0.000090 0.000873 0.008560 -0.010392 0.129230 0.023530 0.016992 -0.008391 0.002258 0.000985 0.000305 0.000161 -0.001314 0.004812 -0.000879 -0.001376 -0.000436 -0.000561 0.9139 0.1799 0.3639 -0.3913 0.6291 0.6717 0.1081 0.7562 -0.6453 -0.0125 -0.0053 0.0177 -1.674 -0.706 2.38 -0.597 -0.252 0.849 -0.559 -0.235 0.794 1 C 13 0.2865 0.7499 -0.5963 0.5774 0.3615 0.7321 0.7646 -0.554 -0.3294 -0.0361 -0.0168 0.0529 -4.843 -2.254 7.097 -1.728 -0.804 2.532 -1.615 -0.752 2.367 2 C 13 -0.0032 0.5748 0.8183 0.8957 -0.3622 0.2579 0.4446 0.7338 -0.5137 -0.0149 -0.0082 0.0231 -2.001 -1.104 3.105 -0.714 -0.394 1.108 -0.668 -0.368 1.036 3 C 13 0.3836 0.6566 -0.6494 0.5247 0.4237 0.7383 0.7599 -0.624 -0.182 -0.0114 0.0034 0.008 -1.535 0.455 1.079 -0.548 0.162 0.385 -0.512 0.152 0.36 4 C 13 0.5878 0.3792 0.7146 0.7351 -0.6192 -0.2761 0.3378 0.6876 -0.6427 -0.0125 -0.0088 0.0213 -1.68 -1.175 2.854 -0.599 -0.419 1.019 -0.56 -0.392 0.952 5 C 13 -0.4496 -0.5632 0.6933 0.6717 0.2984 0.678 -0.5887 0.7706 0.2442 -0.0093 0.0022 0.0072 -1.254 0.293 0.961 -0.447 0.105 0.343 -0.418 0.098 0.321 6 C 13 -0.2095 -0.3218 0.9233 0.9763 -0.1211 0.1793 0.0541 0.939 0.3396 -0.0038 -0.0017 0.0054 -2.016 -0.889 2.905 -0.719 -0.317 1.036 -0.672 -0.296 0.969 7 H 1 0.6988 0.4198 -0.5792 -0.1299 0.8707 0.4743 0.7034 -0.2562 0.663 -0.0025 -0.001 0.0035 -1.334 -0.552 1.886 -0.476 -0.197 0.673 -0.445 -0.184 0.629 8 H 1 0.5512 0.6933 -0.4642 0.2739 0.3751 0.8856 0.7881 -0.6153 0.0168 -0.0011 -4.0E-4 0.0015 -0.58 -0.238 0.818 -0.207 -0.085 0.292 -0.193 -0.079 0.273 9 H 1 0.6193 0.3539 0.7009 -0.3816 -0.6445 0.6626 0.6862 -0.6778 -0.264 -0.0021 -4.0E-4 0.0025 -1.112 -0.206 1.318 -0.397 -0.074 0.47 -0.371 -0.069 0.44 10 H 1 -0.3941 -0.5227 0.756 0.7965 0.2162 0.5646 -0.4585 0.8247 0.3312 -0.0011 -8.0E-4 0.0019 -0.6 -0.429 1.029 -0.214 -0.153 0.367 -0.2 -0.143 0.343 11 H 1 -0.1898 -0.6747 0.7133 0.4949 0.5617 0.663 0.848 -0.4788 -0.2273 -0.015 -0.0012 0.0162 -0.579 -0.045 0.624 -0.207 -0.016 0.223 -0.193 -0.015 0.208 12 N 14 0.6696 0.7242 0.1649 -0.6336 0.4412 0.6355 0.3874 -0.53 0.7543 -0.0098 -0.0078 0.0176 -5.244 -4.149 9.393 -1.871 -1.48 3.352 -1.749 -1.384 3.133 13 H 1 0.0056 0.7635 -0.6458 0.6268 0.5005 0.5971 0.7791 -0.4082 -0.4757 -0.2202 -0.2112 0.4313 -37.7 -36.153 73.853 -13.452 -12.9 26.352 -12.575 -12.059 24.635 14 B 11 0.2564 0.8962 -0.3619 0.9478 -0.3066 -0.0877 0.1895 0.3206 0.9281 -0.0394 0.0035 0.0358 -21.005 1.878 19.127 -7.495 0.67 6.825 -7.007 0.627 6.38 15 H 1 0.2739 -0.4581 0.8457 -0.475 0.7002 0.5331 0.8363 0.5477 0.0258 -0.0393 0.0034 0.0359 -20.954 1.82 19.134 -7.477 0.649 6.828 -6.989 0.607 6.382 16 H 1 0.3563 0.2674 0.8953 0.9207 -0.2636 -0.2876 0.1591 0.9268 -0.3401 -0.0097 -0.0077 0.0174 -5.175 -4.11 9.285 -1.847 -1.466 3.313 -1.726 -1.371 3.097 17 H 1 -0.2296 -0.134 0.964 0.8036 -0.5849 0.1101 0.5491 0.7999 0.242 -0.0041 -0.0036 0.0077 -0.553 -0.482 1.036 -0.197 -0.172 0.37 -0.185 -0.161 0.345 18 C 13 -0.6199 0.1527 0.7697 -0.3621 0.8145 -0.4532 0.6961 0.5597 0.4496 -0.0015 -0.0013 0.0028 -0.797 -0.675 1.471 -0.284 -0.241 0.525 -0.266 -0.225 0.491 19 H 1 0.7714 -0.5281 0.3551 -0.2949 0.1979 0.9348 0.5639 0.8258 0.0031 -0.0022 -6.0E-4 0.0028 -0.293 -0.081 0.374 -0.105 -0.029 0.134 -0.098 -0.027 0.125 20 C 13 0.6719 -0.4598 0.5806 -0.5225 0.2613 0.8116 0.5249 0.8487 0.0647 -9.0E-4 -9.0E-4 0.0018 -0.496 -0.47 0.966 -0.177 -0.168 0.345 -0.165 -0.157 0.322 21 H 1 0.3797 0.0625 0.923 0.8451 -0.4294 -0.3185 0.3764 0.901 -0.2158 -0.0025 -0.0021 0.0046 0.178 0.152 -0.329 0.063 0.054 -0.118 0.059 0.051 -0.11 22 O 17 -0.1629 -0.3726 0.9136 0.7343 -0.6642 -0.14 0.6589 0.6481 0.3818 -0.0067 -0.0058 0.0124 -3.56 -3.072 6.632 -1.27 -1.096 2.367 -1.187 -1.025 2.212 23 H 1 0.3367 0.2021 0.9197 0.913 -0.3089 -0.2664 0.2303 0.9294 -0.2885 -0.0013 -9.0E-4 0.0021 -0.17 -0.116 0.286 -0.061 -0.041 0.102 -0.057 -0.039 0.095 24 C 13 0.5167 0.3471 0.7827 0.8453 -0.3522 -0.4018 0.1362 0.8692 -0.4754 -0.0012 -0.001 0.0022 -0.628 -0.548 1.176 -0.224 -0.196 0.42 -0.209 -0.183 0.392 25 H 1 0.473 0.0628 0.8788 0.8657 -0.2185 -0.4503 0.1637 0.9738 -0.1577 -0.0011 -8.0E-4 0.0019 -0.577 -0.445 1.021 -0.206 -0.159 0.364 -0.192 -0.148 0.341 26 H 1 PT4051.100S 2025-06-18T18:37:55.000 -19.30713 -14.50489 -10.35839 -10.35474 -10.34791 -10.30855 -10.30687 -10.30591 -10.30424 -10.30208 -10.28058 -6.79273 -1.19528 -1.06887 -0.96457 -0.88625 -0.86422 -0.85036 -0.80133 -0.72845 -0.71389 -0.69392 -0.63754 -0.63366 -0.61928 -0.61499 -0.58552 -0.57718 -0.57381 -0.54031 -0.53552 -0.52169 -0.50812 -0.48962 -0.47582 -0.46120 -0.45608 -0.44728 -0.43606 -0.42937 -0.37076 -0.34773 -0.34094 -0.32963 -0.18939 0.03946 0.04251 0.07380 0.09367 0.11189 0.11814 0.13379 0.14451 0.15330 0.16220 0.16798 0.17145 0.17937 0.18177 0.18814 0.19274 0.19418 0.20635 0.21212 0.22066 0.22909 0.24343 0.24607 0.25261 0.25752 0.26434 0.27380 0.28160 0.28771 0.30064 0.30432 0.30679 0.31120 0.32002 0.32618 0.32980 0.34086 0.35100 0.35867 0.37391 0.37499 0.37699 0.38042 0.39525 0.40025 0.40182 0.41265 0.41957 0.42255 0.43912 0.44102 0.44596 0.45178 0.45666 0.46087 0.47628 0.48097 0.48554 0.49671 0.49895 0.50313 0.50402 0.51348 0.51506 0.53227 0.54249 0.54738 0.55907 0.56274 0.56512 0.57446 0.58366 0.58868 0.59520 0.60455 0.61235 0.62598 0.63649 0.63996 0.65036 0.66019 0.67608 0.68317 0.69653 0.70247 0.71190 0.72234 0.72809 0.73965 0.75039 0.75463 0.76562 0.77265 0.78044 0.78537 0.79021 0.80914 0.82641 0.82813 0.84330 0.84942 0.86123 0.86686 0.87337 0.88938 0.89816 0.90384 0.91585 0.92360 0.93139 0.94496 0.96460 0.97078 0.97572 0.97928 0.99402 1.00548 1.00904 1.02697 1.03227 1.04172 1.04524 1.05250 1.05493 1.06666 1.07515 1.07913 1.09088 1.10314 1.10856 1.12828 1.13252 1.14592 1.15161 1.16062 1.16607 1.17616 1.18431 1.19348 1.19788 1.20717 1.22356 1.22747 1.25190 1.25740 1.26301 1.28046 1.28985 1.29227 1.30220 1.32203 1.32598 1.32809 1.33936 1.35502 1.36046 1.37219 1.37751 1.38269 1.38766 1.39250 1.40466 1.41607 1.43223 1.43665 1.45174 1.46313 1.46568 1.47386 1.48009 1.49879 1.49905 1.51349 1.52515 1.52890 1.53314 1.54378 1.55360 1.56089 1.57549 1.58132 1.59070 1.59516 1.61367 1.62201 1.63453 1.63953 1.65128 1.66559 1.68264 1.69282 1.70258 1.71707 1.72637 1.73937 1.74760 1.74975 1.76336 1.78256 1.80465 1.80932 1.81921 1.83754 1.85264 1.86978 1.87355 1.90253 1.92432 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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) GINC-NODO01 BPR 2025-06-18T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-506.7366465 S2=0.753199 S2-1=0. 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