Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 30-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 64 65 328 (5D, 7F) def2SVP 99 99 C1[X(C10H18BN2O4)] C1[X(C10H18BN2O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 222.92900000000003 0 2 AuxInfo=1/0/N:10,14,3,2,1,6,9,8;28,32,20,22,23,27,26,25,24/E:(1,2)(3,4)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4HNNCHHHCHHHHHC3HC3C3OOO1O1CHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s22;s23;s22;s25;s28;s28;s28;s24;s32;s32;s32;/rC:-3.412,.3777,-.397;-1.2909,-.0115,-.4244;-1.9854,-1.2367,-.2984;-.259,.1049,-.682;-1.5729,-2.2133,-.4435;-4.6687,1.0006,-1.266;-4.7302,2.1656,-1.0889;-2.1558,.9835,-.1095;-3.2523,-.951,.0895;-4.1959,-1.7835,.8495;-5.198,-1.5303,.5725;-4.0159,-2.8156,.6324;-4.0608,-1.6104,1.8967;-1.8691,2.3217,.4271;-.9164,2.6527,.0698;-2.6275,3.0048,.1059;-1.8547,2.2816,1.4963;-5.6766,.4959,-.9171;-4.498,.7857,-2.4137;-5.5741,3.1052,2.5909;-4.5599,3.0301,2.9237;-6.39,1.9661,2.5671;-6.0864,4.3428,2.1788;-5.2538,5.5052,2.203;-5.8673,.7033,2.9876;-7.2791,4.4312,1.7873;-7.5827,2.0545,2.1757;-6.9221,-.0898,3.5382;-6.531,-1.0347,3.8529;-7.3484,.4174,4.3784;-7.6763,-.2455,2.7953;-6.0594,6.6638,2.4347;-5.4364,7.5335,2.4529;-6.7815,6.7586,1.6509;-6.5629,6.5661,3.3737; /usr/local/CompChem/Gaussian/g16/g16 Output=60_p_2COOMe_neutro.log chk=60_p_2COOMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 1 1 11 1 14 14 12 1 1 1 12 1 1 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 3 1 2 2 0 1 1 1 0 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 6 6 6 8 9 10 10 10 13 13 14 14 14 17 20 20 20 22 22 23 23 24 25 28 28 28 32 32 32 6 8 9 3 4 8 5 9 7 18 19 14 10 11 12 13 25 29 15 16 17 21 21 22 23 25 27 24 26 32 28 29 30 31 33 34 35 1.65 1.424 1.424 1.4139 1.07 1.3554 1.07 1.3554 1.18 1.18 1.18 1.47 1.47 1.07 1.07 1.07 3.1315 3.2031 1.07 1.07 1.07 3.1489 1.07 1.4014 1.4014 1.43 1.2584 1.43 1.2584 1.43 1.43 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 6 8 3 3 4 2 2 5 1 1 1 7 7 18 1 1 2 1 1 3 9 9 9 11 11 12 10 10 25 8 8 8 15 15 16 14 21 21 22 17 20 20 25 20 20 24 23 13 13 22 25 25 25 29 29 30 13 24 24 24 33 33 34 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 13 13 13 14 14 14 14 14 14 17 20 20 20 21 22 22 22 23 23 23 24 25 25 25 28 28 28 28 28 28 29 32 32 32 32 32 32 8 9 9 4 8 8 5 9 9 7 18 19 18 19 19 2 14 14 3 10 10 11 12 13 12 13 13 25 29 29 15 16 17 16 17 17 21 22 23 23 20 25 27 27 24 26 26 32 22 28 28 29 30 31 30 31 31 28 33 34 35 34 35 35 128.1415 128.1415 103.245 126.1158 107.5772 126.2622 126.1158 107.5772 126.2622 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 101.7515 129.2767 128.9482 101.7515 129.2767 128.9482 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 112.805 121.9642 37.7766 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 115.6288 120.0 120.0 120.0 133.623 120.0 120.0 120.0 120.0 120.0 120.0 109.4712 139.543 98.6213 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 105.1311 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 8 8 8 9 9 9 6 6 9 9 6 6 8 8 4 4 8 8 3 3 4 4 2 2 5 5 1 1 1 2 2 2 1 1 1 3 3 3 9 9 11 11 12 12 10 10 29 29 10 25 8 15 16 14 22 23 21 21 23 23 21 21 22 22 20 20 27 27 20 26 23 23 23 13 13 13 22 22 22 25 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 17 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 24 24 24 25 25 25 25 25 25 28 28 28 6 6 6 6 6 6 8 8 8 8 9 9 9 9 3 3 3 3 8 8 8 8 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 13 13 13 13 13 13 25 25 25 25 29 29 17 17 17 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 32 32 32 28 28 28 28 28 28 29 29 29 7 18 19 7 18 19 2 14 2 14 3 10 3 10 5 9 5 9 1 14 1 14 1 10 1 10 15 16 17 15 16 17 11 12 13 11 12 13 25 29 25 29 25 29 22 28 22 28 28 28 21 21 21 20 17 17 25 27 25 27 24 26 24 26 13 28 13 28 32 32 33 34 35 29 30 31 29 30 31 13 13 13 -34.6159 -154.6159 85.3841 154.6159 34.6159 -85.3841 -131.9735 49.6948 40.5787 -137.753 131.9735 -49.6948 -40.5787 137.753 0.0 177.682 -177.682 0.0 -25.064 153.2755 157.2583 -24.4022 25.064 -153.2755 -157.2583 24.4022 -151.0502 -31.0502 88.9498 31.0502 151.0502 -88.9498 31.0502 151.0502 -88.9498 -151.0502 -31.0502 88.9498 90.1853 131.7421 -29.8147 11.7421 -149.8147 -108.2579 -35.6438 98.5724 -148.9071 -14.6908 -66.2864 20.3121 -94.7317 145.2683 25.2683 16.8726 85.8226 -94.1775 0.0 180.0 -179.9999 0.0001 0.0 180.0 179.9999 -0.0001 -78.7291 150.0 101.2709 -30.0 -150.0 30.0 -180.0 -60.0 60.0 29.5557 149.5557 -90.4443 180.0 -60.0 60.0 -29.5988 -149.5988 90.4012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 345 A 328 A 551 345 1195.1484389370 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 78 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00069 0.00098 0.00198 0.00264 0.00308 0.00439 0.00749 0.00944 0.01106 0.01254 0.01344 0.01476 0.01534 0.01962 0.01992 0.02140 0.02147 0.02542 0.02883 0.03721 0.03785 0.04050 0.04679 0.05165 0.05607 0.05768 0.05960 0.06872 0.07076 0.07402 0.07698 0.08155 0.09441 0.09503 0.10145 0.10526 0.10544 0.10619 0.10734 0.11323 0.11905 0.12867 0.13789 0.14536 0.15015 0.15620 0.15762 0.15986 0.16023 0.16077 0.16216 0.16443 0.18848 0.20595 0.21207 0.22656 0.23235 0.23387 0.24270 0.25078 0.25210 0.25777 0.26061 0.26334 0.26458 0.28388 0.31333 0.32199 0.34204 0.34891 0.36027 0.36180 0.36546 0.36829 0.37043 0.37211 0.37227 0.37232 0.37235 0.37253 0.37271 0.37275 0.37321 0.37403 0.37498 0.39751 0.40893 0.41610 0.42844 0.43510 0.44197 0.45093 0.48608 0.49724 0.52592 0.58760 0.81652 0.86486 -1.94886820e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.02116 2.56037 2.55337 2.56219 2.05055 2.60470 2.05176 2.61321 2.33160 2.31725 2.32908 2.73948 2.73891 2.06896 2.07547 2.07624 5.11453 5.36433 2.07196 2.07466 2.07636 7.01472 2.06263 2.77639 2.76602 2.53895 2.27276 2.55341 2.27607 2.67619 2.68327 2.07089 2.07753 2.07732 2.07098 2.07971 2.07820 2.16828 2.28087 1.83404 2.28463 1.86067 2.13767 2.28495 1.86291 2.13532 1.86366 1.94250 1.86365 1.94209 1.89983 1.94831 1.93524 2.15053 2.19734 1.93191 2.18810 2.16197 1.88647 1.91658 1.91840 1.91689 1.90379 1.92134 1.90044 1.92087 0.74468 1.90058 1.91957 1.91852 1.92100 1.91937 1.88486 1.57096 2.07123 2.05771 2.15360 0.95787 1.91652 2.20258 2.16401 1.92111 2.21776 2.14409 2.01818 2.42578 1.78049 2.01678 1.85334 1.93420 1.91599 1.92643 1.92075 1.91250 1.84458 1.85633 1.93696 1.93698 1.92575 1.92167 1.88657 -1.06629 3.09423 0.96393 2.07349 -0.04918 -2.17948 -3.14063 0.01280 0.00239 -3.12737 -3.14025 -0.04976 -0.00021 3.09027 -0.02291 3.12244 3.14120 0.00337 -0.00368 3.12569 -3.12510 0.00428 -0.00203 -3.09343 -3.14026 0.05153 3.10479 -1.07204 1.00106 -0.02316 2.08320 -2.12688 0.21910 2.30999 -1.85700 -2.98008 -0.88919 1.22700 1.01017 1.80219 -1.05527 -0.26325 3.12351 -2.36766 -1.16629 1.56435 -2.90149 -0.17085 -1.45765 0.22572 0.44750 -1.64483 2.54181 3.08854 1.95087 -1.15355 -0.16114 2.96708 2.94110 -0.21387 0.02454 -3.13936 -3.07798 0.04131 -0.32399 -3.01766 2.83061 0.13695 3.13640 0.01599 -3.13795 -1.04298 1.05519 0.31605 2.40848 -1.75972 -3.12037 -1.02794 1.08705 -0.30581 -2.40329 1.76683 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00011 0.00008 0.00009 0.00008 -0.00057 -0.00057 -0.00056 -0.00043 -0.00044 -0.00042 0.00022 -0.00004 0.00025 -0.00002 0.00025 -0.00002 -0.00027 -0.00014 -0.00018 -0.00005 0.00041 0.00007 0.00000 0.00000 -0.00000 0.00023 0.00019 0.00009 -0.00029 -0.00027 -0.00019 -0.00017 0.00011 0.00010 0.00001 0.00000 0.00012 -0.00003 0.00010 -0.00004 -0.00001 -0.00000 -0.00022 -0.00023 -0.00023 0.00011 0.00012 0.00012 0.00020 0.00021 0.00021 -0.00011 -0.00011 -0.00012 3.02117 2.56038 2.55338 2.56219 2.05055 2.60469 2.05176 2.61321 2.33161 2.31725 2.32907 2.73948 2.73891 2.06896 2.07547 2.07624 5.11546 5.36525 2.07196 2.07466 2.07637 7.01499 2.06263 2.77639 2.76603 2.53895 2.27277 2.55342 2.27607 2.67619 2.68329 2.07089 2.07752 2.07732 2.07098 2.07971 2.07820 2.16826 2.28089 1.83403 2.28462 1.86067 2.13767 2.28495 1.86291 2.13532 1.86362 1.94251 1.86368 1.94209 1.89985 1.94829 1.93524 2.15054 2.19734 1.93191 2.18810 2.16197 1.88645 1.91660 1.91839 1.91688 1.90381 1.92134 1.89998 1.92050 0.74455 1.90058 1.91957 1.91852 1.92100 1.91938 1.88486 1.57099 2.07126 2.05768 2.15360 0.95772 1.91653 2.20255 2.16402 1.92110 2.21778 2.14408 2.01818 2.42578 1.78054 2.01677 1.85333 1.93420 1.91599 1.92645 1.92075 1.91250 1.84463 1.85633 1.93695 1.93698 1.92575 1.92168 1.88657 -1.06629 3.09424 0.96394 2.07344 -0.04921 -2.17952 -3.14066 0.01274 0.00239 -3.12739 -3.14020 -0.04960 -0.00021 3.09040 -0.02291 3.12244 3.14121 0.00337 -0.00369 3.12571 -3.12509 0.00431 -0.00204 -3.09355 -3.14027 0.05140 3.10490 -1.07192 1.00117 -0.02307 2.08329 -2.12680 0.21853 2.30942 -1.85756 -2.98051 -0.88963 1.22658 1.01040 1.80215 -1.05502 -0.26327 3.12376 -2.36768 -1.16656 1.56420 -2.90167 -0.17091 -1.45724 0.22580 0.44751 -1.64483 2.54181 3.08876 1.95105 -1.15346 -0.16143 2.96681 2.94091 -0.21404 0.02465 -3.13925 -3.07797 0.04131 -0.32387 -3.01769 2.83072 0.13690 3.13639 0.01599 -3.13817 -1.04321 1.05496 0.31616 2.40860 -1.75960 -3.12017 -1.02773 1.08725 -0.30592 -2.40340 1.76671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001223 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.694696e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 6 6 6 8 9 10 10 10 13 13 14 14 14 17 20 20 20 22 22 23 23 24 25 28 28 28 32 32 32 6 8 9 3 4 8 5 9 7 18 19 14 10 11 12 13 25 29 15 16 17 21 21 22 23 25 27 24 26 32 28 29 30 31 33 34 35 1.5987 1.3549 1.3512 1.3559 1.0851 1.3783 1.0857 1.3829 1.2338 1.2262 1.2325 1.4497 1.4494 1.0948 1.0983 1.0987 2.7065 2.8387 1.0964 1.0979 1.0988 3.712 1.0915 1.4692 1.4637 1.3436 1.2027 1.3512 1.2044 1.4162 1.4199 1.0959 1.0994 1.0993 1.0959 1.1005 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 6 8 3 3 4 2 2 5 1 1 1 7 7 18 1 1 2 1 1 3 9 9 9 11 11 12 10 10 25 8 8 8 15 15 16 14 21 21 22 17 20 20 25 20 20 24 23 13 13 22 25 25 25 29 29 30 13 24 24 24 33 33 34 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 13 13 13 14 14 14 14 14 14 17 20 20 20 21 22 22 22 23 23 23 24 25 25 25 28 28 28 28 28 28 29 32 32 32 32 32 32 8 9 9 4 8 8 5 9 9 7 18 19 18 19 19 2 14 14 3 10 10 11 12 13 12 13 13 25 29 29 15 16 17 16 17 17 21 22 23 23 20 25 27 27 24 26 26 32 22 28 28 29 30 31 30 31 31 28 33 34 35 34 35 35 124.2331 130.6841 105.0827 130.8995 106.6087 122.4793 130.9182 106.7367 122.3447 106.7796 111.2972 106.7795 111.2737 108.8524 111.6301 110.8811 123.2164 125.8986 110.6903 125.3689 123.872 108.0868 109.8118 109.9163 109.8295 109.0793 110.0845 108.8872 110.058 42.6673 108.8951 109.9834 109.923 110.065 109.972 107.9946 90.0095 118.6727 117.8981 123.3924 54.8817 109.8083 126.1983 123.9887 110.0716 127.0683 122.8474 115.6333 138.9868 102.0147 115.553 106.1885 110.8215 109.7783 110.3765 110.0507 109.5779 105.6867 106.36 110.9794 110.9806 110.3376 110.1035 108.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 8 8 8 9 9 9 6 6 9 9 6 6 8 8 4 4 8 8 3 3 4 4 2 2 5 5 1 1 1 2 2 2 1 1 1 3 3 3 9 9 11 11 12 12 10 10 29 29 10 25 8 15 16 14 22 23 21 21 23 23 21 21 22 22 20 20 27 27 20 26 23 23 23 13 13 13 22 22 22 25 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 17 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 24 24 24 25 25 25 25 25 25 28 28 6 6 6 6 6 6 8 8 8 8 9 9 9 9 3 3 3 3 8 8 8 8 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 13 13 13 13 13 13 25 25 25 25 29 29 17 17 17 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 32 32 32 28 28 28 28 28 28 29 29 7 18 19 7 18 19 2 14 2 14 3 10 3 10 5 9 5 9 1 14 1 14 1 10 1 10 15 16 17 15 16 17 11 12 13 11 12 13 25 29 25 29 25 29 22 28 22 28 28 28 21 21 21 20 17 17 25 27 25 27 24 26 24 26 13 28 13 28 32 32 33 34 35 29 30 31 29 30 31 13 13 -61.0937 177.2865 55.2292 118.802 -2.8177 -124.8751 -179.9448 0.7331 0.137 -179.185 -179.9228 -2.8511 -0.0121 177.0596 -1.3129 178.9027 179.9773 0.1929 -0.2108 179.089 -179.0549 0.245 -0.1162 -177.2403 -179.9234 2.9525 177.8912 -61.4232 57.3568 -1.3268 119.3588 -121.8613 12.5535 132.3528 -106.3983 -170.7462 -50.9469 70.3019 57.8785 103.2579 -60.4624 -15.0831 178.9637 -135.6569 -66.8235 89.6304 -166.2431 -9.7892 -83.5173 12.9329 25.64 -94.2418 145.6352 176.9602 111.7763 -66.0935 -9.2326 170.0012 168.5125 -12.2537 1.4062 -179.8719 -176.3553 2.3666 -18.5635 -172.8992 162.1822 7.8465 179.7023 0.9162 -179.7914 -59.7583 60.4578 18.1083 137.9958 -100.8243 -178.7843 -58.8968 62.2831 -17.5214 -137.6983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0195714503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.92900000000003 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AuxInfo=1/0/N:10,14,3,2,1,6,9,8;28,32,20,22,23,27,26,25,24/E:(1,2)(3,4)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4HNNCHHHCHHHHHC3HC3C3OOO1O1CHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s22;s23;s22;s25;s28;s28;s28;s24;s32;s32;s32;/rC:-4.1059,.7056,.0479;-2.2719,1.7703,.8027;-2.2643,.5193,1.3255;-1.5821,2.5981,.9309;-1.5565,.0294,1.9871;-5.4741,.4651,-.7434;-6.2884,1.2807,-.303;-3.407,1.8662,.0267;-3.3956,-.1179,.8498;-3.7837,-1.4627,1.226;-4.6138,-1.7698,.5815;-2.9348,-2.1465,1.0915;-4.1174,-1.477,2.2727;-3.8351,3.0376,-.7123;-3.1197,3.8496,-.5361;-3.8863,2.8068,-1.7844;-4.8378,3.3426,-.3825;-5.8748,-.685,-.6008;-5.2508,.7249,-1.9274;-5.1353,2.3073,2.6422;-4.2379,1.7496,2.9162;-6.4037,1.5787,2.5048;-4.998,3.7415,2.384;-3.7058,4.1145,2.514;-6.1769,.2556,2.5593;-5.872,4.5104,2.0747;-7.4943,2.0692,2.3768;-7.2984,-.57,2.282;-6.9509,-1.6037,2.3895;-8.1174,-.3662,2.9866;-7.6448,-.3938,1.2537;-3.4376,5.4856,2.2819;-2.3588,5.6172,2.4226;-3.7286,5.7767,1.2612;-3.9912,6.1203,2.989; 0.000000 2.250964 0.000000 2.249072 1.355853 0.000000 3.275768 1.085106 2.223138 0.000000 3.273730 2.223865 1.085742 2.777514 0.000000 1.598729 3.787873 3.819132 4.743463 4.795102 0.000000 2.284116 4.194571 4.407353 5.040561 5.403825 1.233829 0.000000 1.354890 1.378346 2.192380 2.164165 3.262123 2.613196 2.958680 0.000000 1.351187 2.197837 1.382852 3.266840 2.167411 2.682915 3.413659 2.148065 0.000000 2.488684 3.594087 2.499414 4.628664 2.786782 3.233024 4.017181 3.558344 1.449371 0.000000 2.582755 4.250422 3.363595 5.328411 3.815732 2.736870 3.590616 3.870997 2.069941 1.094846 0.000000 3.255013 3.983046 2.758845 4.936301 2.727001 4.078594 4.993664 4.178317 2.094271 1.098293 1.794641 0.000000 3.116677 4.013951 2.883832 4.983430 2.984809 3.835236 4.353396 4.089714 2.095882 1.098699 1.786681 1.800599 0.000000 2.467632 2.518854 3.600184 2.822965 4.639829 3.050398 3.045146 1.449672 3.548284 4.900249 5.039001 5.562264 5.419510 0.000000 3.346342 2.614252 3.909926 2.466254 4.837769 4.128048 4.085840 2.081627 4.211619 5.636175 5.921070 6.215801 6.103837 1.096434 0.000000 2.796502 3.220839 4.187457 3.567332 5.231300 3.014660 3.208352 2.096346 3.966568 5.225133 5.203109 5.806138 5.904593 1.097863 1.798176 0.000000 2.770310 3.234242 4.184566 3.588685 5.230610 2.969066 2.522323 2.096277 3.946326 5.175870 5.207366 5.993684 5.549523 1.098764 1.797893 1.777048 0.000000 2.341721 4.580313 4.265733 5.617118 5.084803 1.226236 2.030731 3.604462 2.927784 2.883514 2.040796 3.693634 3.460134 4.246232 5.306333 4.188983 4.164728 0.000000 2.283125 4.173704 4.420639 5.013737 5.427184 1.232495 2.006026 2.918950 3.444451 4.108719 3.594967 4.766722 4.875758 2.971370 4.029983 2.493288 3.067545 2.033934 0.000000 3.217997 3.445393 3.629428 3.954519 4.292525 3.869236 3.325331 3.165791 3.481489 4.247993 4.597982 5.204150 3.936140 3.671044 4.067269 4.626483 3.210755 4.474156 4.837171 0.000000 3.055289 2.886642 2.817635 3.422764 3.318520 4.070755 3.845482 3.008906 2.909851 3.658141 4.240084 4.495253 3.292278 3.871408 4.192764 4.830914 3.712029 4.579970 5.053340 1.091498 0.000000 3.475433 4.472712 4.432509 5.173392 5.115038 3.557441 2.825941 3.899172 3.829611 4.213060 4.256239 5.282768 3.823335 4.367594 5.018807 5.122772 3.728237 3.879334 4.658579 1.469202 2.211060 0.000000 3.933191 3.717192 4.356121 3.884263 5.077561 4.554378 3.865313 3.406611 4.451588 5.468055 5.811331 6.371519 5.293424 3.381588 3.473718 4.414219 2.799658 5.410368 5.267991 1.463716 2.197478 2.582278 0.000000 4.226451 3.237305 4.051678 3.052293 4.646081 5.201578 4.757742 3.366228 4.558489 5.724608 6.259793 6.466773 5.611828 3.403849 3.117267 4.496656 3.204224 6.119038 5.796800 2.307758 2.457244 3.702527 1.351206 0.000000 3.286148 4.541903 4.110956 5.408454 4.661191 3.383151 3.042368 4.084140 3.285916 3.233793 3.233742 4.293638 2.706495 4.891530 5.643116 5.533829 4.469568 3.310921 4.605197 2.302507 2.473653 1.343555 3.684073 4.582561 0.000000 4.658721 4.699626 5.431863 4.834110 6.221814 4.946208 4.032122 4.154816 5.390199 6.384328 6.576800 7.342231 6.242302 3.753125 3.850753 4.662438 2.910519 5.843896 5.543722 2.391331 3.316715 3.010397 1.204445 2.245422 4.293197 0.000000 4.331806 5.462615 5.555163 6.109376 6.290500 4.048494 3.042569 4.719099 4.890226 5.250468 5.124333 6.341384 4.897906 4.885708 5.549021 5.556722 4.036341 4.367485 5.036499 2.385819 3.316170 1.202691 3.004663 4.307487 2.249056 2.946601 0.000000 4.100085 5.738551 5.238651 6.673718 5.780640 3.681417 3.335784 5.115087 4.181772 3.776926 3.396842 4.789937 3.307755 5.828818 6.703420 6.291328 5.335034 3.217248 4.856772 3.617695 3.892160 2.338188 4.887868 5.908055 1.419924 5.280914 2.648173 0.000000 4.348610 5.982886 5.253890 6.971857 5.650524 4.034398 4.001064 5.493817 4.149481 3.377073 2.959491 4.255371 2.838684 6.393065 7.278438 6.801913 6.051068 3.308209 5.191172 4.319304 4.345324 3.231191 5.690801 6.576033 2.021079 6.216562 3.712948 1.095868 0.000000 5.086919 6.595700 6.148281 7.464767 6.648342 4.646615 4.108386 5.994305 5.188661 4.804417 4.475442 5.798223 4.212214 6.603454 7.426897 7.122653 5.988455 4.242681 5.792637 4.019849 4.419414 2.636588 5.192963 6.305699 2.081967 5.445605 2.586785 1.099380 1.802370 0.000000 3.897006 5.809883 5.457868 6.768467 6.146891 3.072186 2.658434 4.956998 4.277205 4.006382 3.395903 5.028085 3.828005 5.491247 6.456505 5.796584 4.951521 2.580118 4.135461 3.939773 4.354849 2.645119 5.038272 6.117949 2.069040 5.279076 2.711221 1.099271 1.798710 1.796372 0.000000 5.318402 4.165307 5.191790 3.688610 5.778899 6.205242 5.699965 4.264620 5.783756 7.036588 7.544242 7.740719 6.995649 3.887946 3.273957 4.890028 3.694804 7.233676 6.608301 3.621207 3.873075 4.910252 2.342425 1.416177 5.910461 2.630591 5.304424 7.181599 7.912806 7.525942 7.302394 0.000000 5.728448 4.174889 5.215402 3.455919 5.661883 6.802414 6.455686 4.572662 6.036572 7.320343 7.939940 7.898026 7.310422 4.319905 3.529497 5.284960 4.380350 7.824391 7.156840 4.325784 4.328226 5.716390 3.238086 2.020126 6.583596 3.699821 6.242084 7.918381 8.557447 8.323484 8.089542 1.095918 0.000000 5.227815 4.287502 5.457790 3.849658 6.186775 5.939547 5.404919 4.113324 5.918294 7.239688 7.628580 7.964649 7.334123 3.377709 2.704601 4.256894 3.139528 7.058809 6.164797 3.990267 4.383618 5.130819 2.648368 2.081526 6.177518 2.619039 5.400932 7.352927 8.131803 7.744229 7.308345 1.100533 1.802933 0.000000 6.163003 5.163179 6.092668 4.737741 6.635643 6.936263 6.287795 5.216759 6.621701 7.788081 8.272755 8.547376 7.632042 4.819518 4.282808 5.811748 4.449630 7.921337 7.407301 3.996035 4.378349 5.165324 2.653005 2.080924 6.273549 2.639131 5.390515 7.496508 8.293362 7.687665 7.667744 1.099735 1.799712 1.781098 0.000000 C10H18BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.92900000000003 AuxInfo=1/0/N:10,14,3,2,1,6,9,8;28,32,20,22,23,27,26,25,24/E:(1,2)(3,4)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4HNNCHHHCHHHHHC3HC3C3OOO1O1CHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s22;s23;s22;s25;s28;s28;s28;s24;s32;s32;s32;/rC:1.0991,-1.2873,.7383;-.4164,-2.3993,-.5001;.7289,-2.3255,-1.2221;-1.381,-2.8343,-.7404;.9707,-2.6997,-2.2122;1.7215,-.4918,1.9775;1.0485,.5328,2.1174;-.1713,-1.7564,.6942;1.646,-1.6417,-.4453;2.9845,-1.3027,-.886;3.539,-.918,-.0239;3.4841,-2.1974,-1.2812;2.9378,-.5239,-1.6596;-1.1231,-1.5738,1.7723;-2.0839,-2.0109,1.4755;-.7541,-2.0599,2.6849;-1.2475,-.503,1.9846;2.9033,-.2253,1.7875;1.5709,-1.2059,2.9707;-.5604,1.0341,-.7493;-.2444,.3043,-1.497;.432,1.9838,-.2279;-1.9471,.9812,-.2838;-2.5989,-.0392,-.8835;1.6594,1.6377,-.6506;-2.4682,1.7018,.5285;.2039,2.942,.4623;2.7321,2.381,-.091;3.6468,1.9919,-.5524;2.6199,3.4529,-.308;2.7638,2.2267,.9969;-3.9555,-.2027,-.5111;-4.3294,-1.0633,-1.0773;-4.0479,-.3868,.57;-4.5419,.6947,-.7561; 0.5494390 0.4404779 0.3073916 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= 343 343 343 343 343 MxSgAt= 35 MxSgA2= 35. 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= 345 345 345 345 345 MxSgAt= 35 MxSgA2= 35. 1 0.7810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H B H N N C H H H C H H H H H C H C C O O O O C H H H C H H H 13 13 13 1 1 11 1 14 14 13 1 1 1 13 1 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00023 0.00032 0.00001 -0.00001 -0.00004 -0.00000 -0.00000 -0.00000 0.00017 0.00004 0.00006 0.00002 -0.00003 0.00008 0.12974 -0.01025 -0.06577 -0.06510 -0.01126 -0.01156 0.08896 0.09018 -0.00252 0.00004 0.00087 -0.00010 -0.00248 0.00004 -0.00009 0.00092 -0.01955 0.02170 0.00745 -0.00320 -0.00454 0.33535 1.44409 0.00245 -0.00385 -0.03959 -0.00442 -0.00140 -0.00536 0.19470 0.17063 0.28653 0.10407 -0.11972 0.37492 145.85506 -45.83446 -73.93359 -73.17924 6.82517 7.00519 -53.92816 -54.66379 -2.82836 0.18241 3.87174 -0.44782 -2.78274 0.19167 -0.39486 4.10659 -0.00698 0.00774 0.00266 -0.00114 -0.00162 0.11966 0.51529 0.00087 -0.00137 -0.01413 -0.00158 -0.00050 -0.00191 0.06947 0.06089 0.10224 0.03714 -0.04272 0.13378 52.04471 -16.35488 -26.38134 -26.11217 2.43539 2.49963 -19.24291 -19.50540 -1.00923 0.06509 1.38153 -0.15979 -0.99295 0.06839 -0.14090 1.46533 -0.00652 0.00724 0.00248 -0.00107 -0.00152 0.11186 0.48169 0.00082 -0.00128 -0.01321 -0.00147 -0.00047 -0.00179 0.06495 0.05692 0.09557 0.03471 -0.03993 0.12506 48.65201 -15.28873 -24.66159 -24.40997 2.27663 2.33668 -17.98850 -18.23388 -0.94344 0.06084 1.29148 -0.14938 -0.92822 0.06393 -0.13171 1.36981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.002326 0.000910 0.000906 0.000553 0.000631 0.001883 0.001242 0.001586 0.001584 0.001355 0.001540 0.000819 0.001388 0.001377 0.000406 0.000803 0.001190 0.001729 0.000707 0.119341 -0.007550 -0.029274 -0.013056 -0.003052 -0.008250 0.113511 0.138137 0.000662 0.000010 -0.002251 -0.000112 -0.000090 -0.000096 0.000554 0.001504 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0.015682981 -0.001092249 0.005523633 -0.084786251 -0.061022288 -0.023919381 -0.066960314 0.071684036 -0.044044164 -0.027497125 -0.047072984 0.014220360 -0.013802426 0.051690136 -0.002041281 0.067285956 0.016243021 0.022264805 0.062857786 -0.024992568 0.029734653 0.015463171 0.008018057 -0.015671360 0.013016866 -0.014878147 0.004243386 -0.010215337 0.008734327 0.017297553 -0.015837843 -0.004031699 -0.011910398 0.012568387 -0.015429644 -0.011661240 0.016382110 0.011558685 -0.000309291 -0.014737791 0.004007171 -0.013118926 -0.011418085 -0.000269479 0.018799620 0.084786251 0.027779080 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7715 0.7598 0.7614 0.7600 0.7600 0.7591 0.7598 0.7601 0.7599 0.7599 0.7599 0.7597 0.7596 0.7595 0.7596 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7599 0.7600 0.7600 0.7600 0.7598 0.7599 0.7601 0.7606 0.7601 0.7578 0.7601 0.7603 0.7602 0.7603 0.7603 0.7603 0.7604 0.7604 0.7603 0.7604 0.7604 0.7604 0.7604 0.7603 0.7604 0.7604 0.7604 0.7604 0.7604 0.7604 0.7603 0.7603 0.7603 0.7603 0.7603 0.7603 0.7603 0.7603 0.7603 0.7603 0.7603 0.7603 0.7603 0.7603 0.7603 open 1 1 1 -826.247929682302 -826.247930150012 -0.000000467709 -826.247930181079 -0.000000031067 -826.247930182855 -0.000000001776 -826.247930183787 -0.000000000931 -826.247930183976 -0.000000000189 -826.247930184049 -0.000000000074 -826.247930184084 -0.000000000035 -826.247930184077 0.000000000007 -826.247930184 9 0.7603 8.182152078105e+02 -4.572131907494e+03 1.603769031205e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572617200 LenY= 1572497734 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. 0.7603 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H B H N N C H H H C H H H H H C H C C O O O O C H H H C H H H 13 13 13 1 1 11 1 14 14 13 1 1 1 13 1 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.00196 -0.00020 0.00021 0.00000 -0.00002 0.00028 0.00002 0.00573 0.00016 -0.00007 -0.00000 0.00002 0.00002 -0.00038 0.00001 0.00002 0.00006 0.00004 -0.00005 0.16193 -0.01193 -0.05491 -0.05613 -0.00212 -0.00089 0.04804 0.04358 -0.00155 0.00006 0.00077 0.00123 -0.00180 0.00002 0.00101 0.00103 2.20375 -0.22364 0.23133 0.01674 -0.07843 0.40664 0.07238 1.85219 0.05315 -0.07874 -0.00460 0.09371 0.08288 -0.42423 0.04760 0.11076 0.28421 0.19764 -0.22948 182.04387 -53.33880 -61.72872 -63.10049 1.28497 0.53994 -29.12342 -26.41830 -1.74135 0.25494 3.42634 5.49273 -2.02732 0.09737 4.50846 4.60088 0.78635 -0.07980 0.08254 0.00597 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -826.2479302 0.760334 0. 0.750084 7.251E-9 3.239E-6 -2.3434049,9.3463825,-7.0029777,6.6574351,-3.1967499,-7.5591786 C01 [X(C10H18B1N2O4)] 2.9930256 -0.1913766 1.2292018 -0.000001489 -0.000000804 -0.000002786 0.000000687 -0.000000098 -0.000004722 0.000000162 0.000000393 0.000001050 -0.000000096 -0.000000078 0.000000056 -0.000000096 0.000000925 0.000000439 0.000000953 0.000004428 0.000000556 -0.000001222 -0.000000504 0.000002284 -0.000005718 0.000000073 0.000007525 -0.000006592 0.000000082 0.000002442 0.000008681 0.000002158 -0.000001339 0.000001025 -0.000000007 -0.000000926 -0.000001035 -0.000000221 -0.000002699 0.000000463 0.000002677 0.000000440 0.000003122 -0.000002885 -0.000001594 0.000000833 0.000000949 0.000000241 -0.000000725 0.000001860 0.000000608 -0.000001035 0.000002141 0.000002471 0.000000106 -0.000000360 -0.000001440 -0.000000884 -0.000001030 -0.000000915 0.000002000 -0.000008142 -0.000009197 -0.000000720 0.000004249 0.000009783 0.000004470 -0.000001723 0.000005917 -0.000007395 0.000004219 -0.000002621 0.000004370 -0.000003347 -0.000006712 0.000009337 0.000000301 -0.000001613 0.000003878 0.000000519 0.000004505 -0.000006002 0.000001909 -0.000001753 -0.000001064 0.000001866 -0.000004419 -0.000004000 -0.000005417 0.000003289 0.000000399 -0.000001376 -0.000000300 0.000000043 -0.000001916 -0.000000041 -0.000000753 0.000000118 0.000003499 -0.000000345 -0.000000071 0.000000427 0.000000353 -0.000000866 -0.000001459 -0.000001711 -0.000000020 -0.000000996 222.92900000000003 AuxInfo=1/0/N:10,14,3,2,1,6,9,8;28,32,20,22,23,27,26,25,24/E:(1,2)(3,4)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4HNNCHHHCHHHHHC3HC3C3OOO1O1CHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s22;s23;s22;s25;s28;s28;s28;s24;s32;s32;s32;/rC:-4.1059,.7056,.0479;-2.2719,1.7703,.8027;-2.2643,.5193,1.3255;-1.5821,2.5981,.9309;-1.5565,.0294,1.9871;-5.4741,.4651,-.7434;-6.2884,1.2807,-.303;-3.407,1.8662,.0267;-3.3956,-.1179,.8498;-3.7837,-1.4627,1.226;-4.6138,-1.7698,.5815;-2.9348,-2.1465,1.0915;-4.1174,-1.477,2.2727;-3.8351,3.0376,-.7123;-3.1197,3.8496,-.5361;-3.8863,2.8068,-1.7844;-4.8378,3.3426,-.3825;-5.8748,-.685,-.6008;-5.2508,.7249,-1.9274;-5.1353,2.3073,2.6422;-4.2379,1.7496,2.9162;-6.4037,1.5787,2.5048;-4.998,3.7415,2.384;-3.7058,4.1145,2.514;-6.1769,.2556,2.5593;-5.872,4.5104,2.0747;-7.4943,2.0692,2.3768;-7.2984,-.57,2.282;-6.9509,-1.6037,2.3895;-8.1174,-.3662,2.9866;-7.6448,-.3938,1.2537;-3.4376,5.4856,2.2819;-2.3588,5.6172,2.4226;-3.7286,5.7767,1.2612;-3.9912,6.1203,2.989; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 99 C1[X(C10H18BN2O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.92900000000003 AuxInfo=1/0/N:10,14,3,2,1,6,9,8;28,32,20,22,23,27,26,25,24/E:(1,2)(3,4)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4HNNCHHHCHHHHHC3HC3C3OOO1O1CHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s22;s23;s22;s25;s28;s28;s28;s24;s32;s32;s32;/rC:-4.1059,.7056,.0479;-2.2719,1.7703,.8027;-2.2643,.5193,1.3255;-1.5821,2.5981,.9309;-1.5565,.0294,1.9871;-5.4741,.4651,-.7434;-6.2884,1.2807,-.303;-3.407,1.8662,.0267;-3.3956,-.1179,.8498;-3.7837,-1.4627,1.226;-4.6138,-1.7698,.5815;-2.9348,-2.1465,1.0915;-4.1174,-1.477,2.2727;-3.8351,3.0376,-.7123;-3.1197,3.8496,-.5361;-3.8863,2.8068,-1.7844;-4.8378,3.3426,-.3825;-5.8748,-.685,-.6008;-5.2508,.7249,-1.9274;-5.1353,2.3073,2.6422;-4.2379,1.7496,2.9162;-6.4037,1.5787,2.5048;-4.998,3.7415,2.384;-3.7058,4.1145,2.514;-6.1769,.2556,2.5593;-5.872,4.5104,2.0747;-7.4943,2.0692,2.3768;-7.2984,-.57,2.282;-6.9509,-1.6037,2.3895;-8.1174,-.3662,2.9866;-7.6448,-.3938,1.2537;-3.4376,5.4856,2.2819;-2.3588,5.6172,2.4226;-3.7286,5.7767,1.2612;-3.9912,6.1203,2.989; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 1 1 11 1 14 14 12 1 1 1 12 1 1 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 3 1 2 2 0 1 1 1 0 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "60_p_2COOMe_neutro.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 6 6 6 8 9 10 10 10 13 13 14 14 14 17 20 20 20 22 22 23 23 24 25 28 28 28 32 32 32 6 8 9 3 4 8 5 9 7 18 19 14 10 11 12 13 25 29 15 16 17 21 21 22 23 25 27 24 26 32 28 29 30 31 33 34 35 1.5987 1.3549 1.3512 1.3559 1.0851 1.3783 1.0857 1.3829 1.2338 1.2262 1.2325 1.4497 1.4494 1.0948 1.0983 1.0987 2.7065 2.8387 1.0964 1.0979 1.0988 3.712 1.0915 1.4692 1.4637 1.3436 1.2027 1.3512 1.2044 1.4162 1.4199 1.0959 1.0994 1.0993 1.0959 1.1005 1.0997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 6 8 3 3 4 2 2 5 1 1 1 7 7 18 1 1 2 1 1 3 9 9 9 11 11 12 10 10 25 8 8 8 15 15 16 14 21 21 22 17 20 20 25 20 20 24 23 13 13 22 25 25 25 29 29 30 13 24 24 24 33 33 34 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 13 13 13 14 14 14 14 14 14 17 20 20 20 21 22 22 22 23 23 23 24 25 25 25 28 28 28 28 28 28 29 32 32 32 32 32 32 8 9 9 4 8 8 5 9 9 7 18 19 18 19 19 2 14 14 3 10 10 11 12 13 12 13 13 25 29 29 15 16 17 16 17 17 21 22 23 23 20 25 27 27 24 26 26 32 22 28 28 29 30 31 30 31 31 28 33 34 35 34 35 35 124.2331 130.6841 105.0827 130.8995 106.6087 122.4793 130.9182 106.7367 122.3447 106.7796 111.2972 106.7795 111.2737 108.8524 111.6301 110.8811 123.2164 125.8986 110.6903 125.3689 123.872 108.0868 109.8118 109.9163 109.8295 109.0793 110.0845 108.8872 110.058 42.6673 108.8951 109.9834 109.923 110.065 109.972 107.9946 90.0095 118.6727 117.8981 123.3924 54.8817 109.8083 126.1983 123.9887 110.0716 127.0683 122.8474 115.6333 138.9868 102.0147 115.553 106.1885 110.8215 109.7783 110.3765 110.0507 109.5779 105.6867 106.36 110.9794 110.9806 110.3376 110.1035 108.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 8 8 8 9 9 9 6 6 9 9 6 6 8 8 4 4 8 8 3 3 4 4 2 2 5 5 1 1 1 2 2 2 1 1 1 3 3 3 9 9 11 11 12 12 10 10 29 29 10 25 8 15 16 14 22 23 21 21 23 23 21 21 22 22 20 20 27 27 20 26 23 23 23 13 13 13 22 22 22 25 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 17 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 24 24 24 25 25 25 25 25 25 28 28 28 6 6 6 6 6 6 8 8 8 8 9 9 9 9 3 3 3 3 8 8 8 8 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 13 13 13 13 13 13 25 25 25 25 29 29 17 17 17 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 32 32 32 28 28 28 28 28 28 29 29 29 7 18 19 7 18 19 2 14 2 14 3 10 3 10 5 9 5 9 1 14 1 14 1 10 1 10 15 16 17 15 16 17 11 12 13 11 12 13 25 29 25 29 25 29 22 28 22 28 28 28 21 21 21 20 17 17 25 27 25 27 24 26 24 26 13 28 13 28 32 32 33 34 35 29 30 31 29 30 31 13 13 13 -61.0937 177.2865 55.2292 118.802 -2.8177 -124.8751 -179.9448 0.7331 0.137 -179.185 -179.9228 -2.8511 -0.0121 177.0596 -1.3129 178.9027 179.9773 0.1929 -0.2108 179.089 -179.0549 0.245 -0.1162 -177.2403 -179.9234 2.9525 177.8912 -61.4232 57.3568 -1.3268 119.3588 -121.8613 12.5535 132.3528 -106.3983 -170.7462 -50.9469 70.3019 57.8785 103.2579 -60.4624 -15.0831 178.9637 -135.6569 -66.8235 89.6304 -166.2431 -9.7892 -83.5173 12.9329 25.64 -94.2418 145.6352 176.9602 111.7763 -66.0935 -9.2326 170.0012 168.5125 -12.2537 1.4062 -179.8719 -176.3553 2.3666 -18.5635 -172.8992 162.1822 7.8465 179.7023 0.9162 -179.7914 -59.7583 60.4578 18.1083 137.9958 -100.8243 -178.7843 -58.8968 62.2831 -17.5214 -137.6983 101.232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00061 0.00128 0.00147 0.00176 0.00274 0.00280 0.00292 0.00405 0.00473 0.00774 0.00994 0.01040 0.01129 0.01262 0.01448 0.01624 0.01781 0.02455 0.02800 0.03188 0.03482 0.04035 0.04224 0.04522 0.04553 0.04711 0.04861 0.04922 0.05293 0.05626 0.06536 0.06882 0.07665 0.08218 0.08433 0.08490 0.08917 0.09644 0.09900 0.10179 0.10556 0.10718 0.11068 0.11620 0.11847 0.11940 0.12740 0.13291 0.13448 0.14089 0.15677 0.16713 0.17725 0.18148 0.18924 0.18996 0.19623 0.20825 0.21118 0.21146 0.21403 0.22360 0.24082 0.25329 0.25896 0.26699 0.28418 0.28810 0.32185 0.33107 0.33881 0.34259 0.34343 0.34560 0.34613 0.34751 0.34977 0.35417 0.35495 0.35576 0.35691 0.36112 0.36415 0.36856 0.37660 0.38248 0.38487 0.39552 0.40633 0.40937 0.42159 0.45922 0.46388 0.48047 0.48574 0.58613 0.91309 0.92749 Angle between quadratic step and forces= 76.07 degrees. 1 2 0.00069126 0.00000033 0.00000025 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.02116 2.56037 2.55337 2.56219 2.05055 2.60470 2.05176 2.61321 2.33160 2.31725 2.32908 2.73948 2.73891 2.06896 2.07547 2.07624 5.11453 5.36433 2.07196 2.07466 2.07636 7.01472 2.06263 2.77639 2.76602 2.53895 2.27276 2.55341 2.27607 2.67619 2.68327 2.07089 2.07753 2.07732 2.07098 2.07971 2.07820 2.16828 2.28087 1.83404 2.28463 1.86067 2.13767 2.28495 1.86291 2.13532 1.86366 1.94250 1.86365 1.94209 1.89983 1.94831 1.93524 2.15053 2.19734 1.93191 2.18810 2.16197 1.88647 1.91658 1.91840 1.91689 1.90379 1.92134 1.90044 1.92087 0.74468 1.90058 1.91957 1.91852 1.92100 1.91937 1.88486 1.57096 2.07123 2.05771 2.15360 0.95787 1.91652 2.20258 2.16401 1.92111 2.21776 2.14409 2.01818 2.42578 1.78049 2.01678 1.85334 1.93420 1.91599 1.92643 1.92075 1.91250 1.84458 1.85633 1.93696 1.93698 1.92575 1.92167 1.88657 -1.06629 3.09423 0.96393 2.07349 -0.04918 -2.17948 -3.14063 0.01280 0.00239 -3.12737 -3.14025 -0.04976 -0.00021 3.09027 -0.02291 3.12244 3.14120 0.00337 -0.00368 3.12569 -3.12510 0.00428 -0.00203 -3.09343 -3.14026 0.05153 3.10479 -1.07204 1.00106 -0.02316 2.08320 -2.12688 0.21910 2.30999 -1.85700 -2.98008 -0.88919 1.22700 1.01017 1.80219 -1.05527 -0.26325 3.12351 -2.36766 -1.16629 1.56435 -2.90149 -0.17085 -1.45765 0.22572 0.44750 -1.64483 2.54181 3.08854 1.95087 -1.15355 -0.16114 2.96708 2.94110 -0.21387 0.02454 -3.13936 -3.07798 0.04131 -0.32399 -3.01766 2.83061 0.13695 3.13640 0.01599 -3.13795 -1.04298 1.05519 0.31605 2.40848 -1.75972 -3.12037 -1.02794 1.08705 -0.30581 -2.40329 1.76683 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00014 0.00099 0.00000 -0.00000 0.00001 0.00047 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00003 -0.00006 0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00004 -0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00003 -0.00053 -0.00005 -0.00008 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00003 0.00012 0.00004 -0.00003 -0.00000 -0.00006 0.00001 -0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00002 -0.00003 -0.00000 -0.00002 0.00005 0.00000 -0.00003 -0.00003 0.00003 -0.00002 -0.00047 0.00000 -0.00002 0.00002 -0.00003 0.00003 -0.00000 -0.00029 -0.00028 -0.00023 -0.00037 -0.00036 -0.00032 -0.00003 -0.00016 0.00003 -0.00009 0.00005 0.00025 -0.00002 0.00018 -0.00001 -0.00004 0.00004 0.00002 -0.00003 0.00010 0.00002 0.00014 -0.00000 -0.00019 -0.00002 -0.00022 0.00051 0.00049 0.00047 0.00036 0.00035 0.00033 -0.00087 -0.00090 -0.00086 -0.00064 -0.00068 -0.00064 0.00056 0.00038 0.00058 0.00040 0.00059 0.00041 -0.00007 -0.00024 -0.00053 -0.00070 0.00166 0.00091 -0.00029 -0.00033 -0.00030 0.00103 0.00069 0.00048 -0.00027 -0.00024 -0.00005 -0.00002 0.00089 0.00096 0.00067 0.00074 -0.00020 -0.00002 -0.00023 -0.00004 0.00001 -0.00006 -0.00073 -0.00077 -0.00077 0.00137 0.00136 0.00132 0.00124 0.00123 0.00119 -0.00123 -0.00124 -0.00122 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00014 0.00099 0.00000 -0.00000 0.00001 0.00047 0.00000 -0.00000 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00003 -0.00006 0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00004 -0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00003 -0.00053 -0.00005 -0.00008 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00003 0.00012 0.00004 -0.00003 -0.00000 -0.00006 0.00001 -0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00002 -0.00003 -0.00000 -0.00002 0.00005 0.00000 -0.00003 -0.00003 0.00003 -0.00002 -0.00047 0.00000 -0.00002 0.00002 -0.00003 0.00003 -0.00000 -0.00029 -0.00028 -0.00023 -0.00037 -0.00036 -0.00032 -0.00003 -0.00016 0.00003 -0.00009 0.00005 0.00025 -0.00002 0.00018 -0.00001 -0.00004 0.00004 0.00002 -0.00003 0.00010 0.00002 0.00014 -0.00000 -0.00019 -0.00002 -0.00022 0.00051 0.00049 0.00047 0.00036 0.00035 0.00033 -0.00087 -0.00090 -0.00086 -0.00064 -0.00068 -0.00064 0.00056 0.00038 0.00058 0.00040 0.00059 0.00041 -0.00007 -0.00024 -0.00053 -0.00070 0.00166 0.00091 -0.00029 -0.00033 -0.00030 0.00103 0.00069 0.00048 -0.00027 -0.00024 -0.00005 -0.00002 0.00089 0.00096 0.00067 0.00074 -0.00021 -0.00002 -0.00023 -0.00004 0.00001 -0.00006 -0.00073 -0.00077 -0.00077 0.00137 0.00136 0.00132 0.00124 0.00123 0.00119 -0.00123 -0.00124 -0.00122 3.02116 2.56037 2.55337 2.56218 2.05055 2.60469 2.05176 2.61321 2.33160 2.31726 2.32907 2.73947 2.73889 2.06896 2.07548 2.07624 5.11468 5.36533 2.07196 2.07466 2.07637 7.01519 2.06263 2.77639 2.76604 2.53897 2.27276 2.55343 2.27606 2.67618 2.68329 2.07090 2.07751 2.07733 2.07099 2.07972 2.07819 2.16828 2.28088 1.83403 2.28463 1.86067 2.13767 2.28496 1.86290 2.13532 1.86364 1.94250 1.86370 1.94209 1.89987 1.94826 1.93525 2.15055 2.19732 1.93192 2.18814 2.16194 1.88645 1.91661 1.91838 1.91685 1.90381 1.92136 1.89991 1.92082 0.74461 1.90058 1.91956 1.91855 1.92099 1.91939 1.88483 1.57108 2.07127 2.05768 2.15360 0.95781 1.91653 2.20256 2.16402 1.92109 2.21780 2.14408 2.01817 2.42574 1.78049 2.01676 1.85339 1.93420 1.91596 1.92640 1.92078 1.91248 1.84411 1.85633 1.93694 1.93700 1.92573 1.92170 1.88657 -1.06657 3.09396 0.96370 2.07312 -0.04954 -2.17980 -3.14066 0.01264 0.00242 -3.12746 -3.14019 -0.04952 -0.00023 3.09045 -0.02292 3.12240 3.14124 0.00338 -0.00371 3.12579 -3.12508 0.00442 -0.00203 -3.09362 -3.14028 0.05131 3.10529 -1.07155 1.00153 -0.02279 2.08355 -2.12655 0.21823 2.30909 -1.85786 -2.98073 -0.88987 1.22636 1.01073 1.80257 -1.05469 -0.26285 3.12410 -2.36725 -1.16636 1.56410 -2.90202 -0.17156 -1.45599 0.22663 0.44721 -1.64516 2.54151 3.08957 1.95155 -1.15307 -0.16141 2.96684 2.94105 -0.21389 0.02543 -3.13840 -3.07731 0.04205 -0.32420 -3.01768 2.83038 0.13691 3.13641 0.01593 -3.13868 -1.04375 1.05441 0.31742 2.40984 -1.75839 -3.11913 -1.02671 1.08824 -0.30704 -2.40453 1.76561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003022 0.000691 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.683015e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 345 A 328 A 328 551 345 65 64 1323.9305336823 35 35 35 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 -0.0307953885 0.000000 2.250964 0.000000 2.249072 1.355853 0.000000 3.275768 1.085106 2.223138 0.000000 3.273730 2.223865 1.085742 2.777514 0.000000 1.598729 3.787873 3.819132 4.743463 4.795102 0.000000 2.284116 4.194571 4.407353 5.040561 5.403825 1.233829 0.000000 1.354890 1.378346 2.192380 2.164165 3.262123 2.613196 2.958680 0.000000 1.351187 2.197837 1.382852 3.266840 2.167411 2.682915 3.413659 2.148065 0.000000 2.488684 3.594087 2.499414 4.628664 2.786782 3.233024 4.017181 3.558344 1.449371 0.000000 2.582755 4.250422 3.363595 5.328411 3.815732 2.736870 3.590616 3.870997 2.069941 1.094846 0.000000 3.255013 3.983046 2.758845 4.936301 2.727001 4.078594 4.993664 4.178317 2.094271 1.098293 1.794641 0.000000 3.116677 4.013951 2.883832 4.983430 2.984809 3.835236 4.353396 4.089714 2.095882 1.098699 1.786681 1.800599 0.000000 2.467632 2.518854 3.600184 2.822965 4.639829 3.050398 3.045146 1.449672 3.548284 4.900249 5.039001 5.562264 5.419510 0.000000 3.346342 2.614252 3.909926 2.466254 4.837769 4.128048 4.085840 2.081627 4.211619 5.636175 5.921070 6.215801 6.103837 1.096434 0.000000 2.796502 3.220839 4.187457 3.567332 5.231300 3.014660 3.208352 2.096346 3.966568 5.225133 5.203109 5.806138 5.904593 1.097863 1.798176 0.000000 2.770310 3.234242 4.184566 3.588685 5.230610 2.969066 2.522323 2.096277 3.946326 5.175870 5.207366 5.993684 5.549523 1.098764 1.797893 1.777048 0.000000 2.341721 4.580313 4.265733 5.617118 5.084803 1.226236 2.030731 3.604462 2.927784 2.883514 2.040796 3.693634 3.460134 4.246232 5.306333 4.188983 4.164728 0.000000 2.283125 4.173704 4.420639 5.013737 5.427184 1.232495 2.006026 2.918950 3.444451 4.108719 3.594967 4.766722 4.875758 2.971370 4.029983 2.493288 3.067545 2.033934 0.000000 3.217997 3.445393 3.629428 3.954519 4.292525 3.869236 3.325331 3.165791 3.481489 4.247993 4.597982 5.204150 3.936140 3.671044 4.067269 4.626483 3.210755 4.474156 4.837171 0.000000 3.055289 2.886642 2.817635 3.422764 3.318520 4.070755 3.845482 3.008906 2.909851 3.658141 4.240084 4.495253 3.292278 3.871408 4.192764 4.830914 3.712029 4.579970 5.053340 1.091498 0.000000 3.475433 4.472712 4.432509 5.173392 5.115038 3.557441 2.825941 3.899172 3.829611 4.213060 4.256239 5.282768 3.823335 4.367594 5.018807 5.122772 3.728237 3.879334 4.658579 1.469202 2.211060 0.000000 3.933191 3.717192 4.356121 3.884263 5.077561 4.554378 3.865313 3.406611 4.451588 5.468055 5.811331 6.371519 5.293424 3.381588 3.473718 4.414219 2.799658 5.410368 5.267991 1.463716 2.197478 2.582278 0.000000 4.226451 3.237305 4.051678 3.052293 4.646081 5.201578 4.757742 3.366228 4.558489 5.724608 6.259793 6.466773 5.611828 3.403849 3.117267 4.496656 3.204224 6.119038 5.796800 2.307758 2.457244 3.702527 1.351206 0.000000 3.286148 4.541903 4.110956 5.408454 4.661191 3.383151 3.042368 4.084140 3.285916 3.233793 3.233742 4.293638 2.706495 4.891530 5.643116 5.533829 4.469568 3.310921 4.605197 2.302507 2.473653 1.343555 3.684073 4.582561 0.000000 4.658721 4.699626 5.431863 4.834110 6.221814 4.946208 4.032122 4.154816 5.390199 6.384328 6.576800 7.342231 6.242302 3.753125 3.850753 4.662438 2.910519 5.843896 5.543722 2.391331 3.316715 3.010397 1.204445 2.245422 4.293197 0.000000 4.331806 5.462615 5.555163 6.109376 6.290500 4.048494 3.042569 4.719099 4.890226 5.250468 5.124333 6.341384 4.897906 4.885708 5.549021 5.556722 4.036341 4.367485 5.036499 2.385819 3.316170 1.202691 3.004663 4.307487 2.249056 2.946601 0.000000 4.100085 5.738551 5.238651 6.673718 5.780640 3.681417 3.335784 5.115087 4.181772 3.776926 3.396842 4.789937 3.307755 5.828818 6.703420 6.291328 5.335034 3.217248 4.856772 3.617695 3.892160 2.338188 4.887868 5.908055 1.419924 5.280914 2.648173 0.000000 4.348610 5.982886 5.253890 6.971857 5.650524 4.034398 4.001064 5.493817 4.149481 3.377073 2.959491 4.255371 2.838684 6.393065 7.278438 6.801913 6.051068 3.308209 5.191172 4.319304 4.345324 3.231191 5.690801 6.576033 2.021079 6.216562 3.712948 1.095868 0.000000 5.086919 6.595700 6.148281 7.464767 6.648342 4.646615 4.108386 5.994305 5.188661 4.804417 4.475442 5.798223 4.212214 6.603454 7.426897 7.122653 5.988455 4.242681 5.792637 4.019849 4.419414 2.636588 5.192963 6.305699 2.081967 5.445605 2.586785 1.099380 1.802370 0.000000 3.897006 5.809883 5.457868 6.768467 6.146891 3.072186 2.658434 4.956998 4.277205 4.006382 3.395903 5.028085 3.828005 5.491247 6.456505 5.796584 4.951521 2.580118 4.135461 3.939773 4.354849 2.645119 5.038272 6.117949 2.069040 5.279076 2.711221 1.099271 1.798710 1.796372 0.000000 5.318402 4.165307 5.191790 3.688610 5.778899 6.205242 5.699965 4.264620 5.783756 7.036588 7.544242 7.740719 6.995649 3.887946 3.273957 4.890028 3.694804 7.233676 6.608301 3.621207 3.873075 4.910252 2.342425 1.416177 5.910461 2.630591 5.304424 7.181599 7.912806 7.525942 7.302394 0.000000 5.728448 4.174889 5.215402 3.455919 5.661883 6.802414 6.455686 4.572662 6.036572 7.320343 7.939940 7.898026 7.310422 4.319905 3.529497 5.284960 4.380350 7.824391 7.156840 4.325784 4.328226 5.716390 3.238086 2.020126 6.583596 3.699821 6.242084 7.918381 8.557447 8.323484 8.089542 1.095918 0.000000 5.227815 4.287502 5.457790 3.849658 6.186775 5.939547 5.404919 4.113324 5.918294 7.239688 7.628580 7.964649 7.334123 3.377709 2.704601 4.256894 3.139528 7.058809 6.164797 3.990267 4.383618 5.130819 2.648368 2.081526 6.177518 2.619039 5.400932 7.352927 8.131803 7.744229 7.308345 1.100533 1.802933 0.000000 6.163003 5.163179 6.092668 4.737741 6.635643 6.936263 6.287795 5.216759 6.621701 7.788081 8.272755 8.547376 7.632042 4.819518 4.282808 5.811748 4.449630 7.921337 7.407301 3.996035 4.378349 5.165324 2.653005 2.080924 6.273549 2.639131 5.390515 7.496508 8.293362 7.687665 7.667744 1.099735 1.799712 1.781098 0.000000 C10H18BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.92900000000003 AuxInfo=1/0/N:10,14,3,2,1,6,9,8;28,32,20,22,23,27,26,25,24/E:(1,2)(3,4)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4HNNCHHHCHHHHHC3HC3C3OOO1O1CHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s22;s23;s22;s25;s28;s28;s28;s24;s32;s32;s32;/rC:1.0991,-1.2873,.7383;-.4164,-2.3993,-.5001;.7289,-2.3255,-1.2221;-1.381,-2.8343,-.7404;.9707,-2.6997,-2.2122;1.7215,-.4918,1.9775;1.0485,.5328,2.1174;-.1713,-1.7564,.6942;1.646,-1.6417,-.4453;2.9845,-1.3027,-.886;3.539,-.918,-.0239;3.4841,-2.1974,-1.2812;2.9378,-.5239,-1.6596;-1.1231,-1.5738,1.7723;-2.0839,-2.0109,1.4755;-.7541,-2.0599,2.6849;-1.2475,-.503,1.9846;2.9033,-.2253,1.7875;1.5709,-1.2059,2.9707;-.5604,1.0341,-.7493;-.2444,.3043,-1.497;.432,1.9838,-.2279;-1.9471,.9812,-.2838;-2.5989,-.0392,-.8835;1.6594,1.6377,-.6506;-2.4682,1.7018,.5285;.2039,2.942,.4623;2.7321,2.381,-.091;3.6468,1.9919,-.5524;2.6199,3.4529,-.308;2.7638,2.2267,.9969;-3.9555,-.2027,-.5111;-4.3294,-1.0633,-1.0773;-4.0479,-.3868,.57;-4.5419,.6947,-.7561; 0.5494390 0.4404779 0.3073916 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= 345 345 345 345 345 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -826.247930184086 -826.247930184 1 0.7603 8.182152083900e+02 -4.572131903802e+03 1.603769026934e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572617200 LenY= 1572497734 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. 0.7603 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10571 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.40D-14 1.00D-09 XBig12= 1.28D+02 2.82D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.40D-14 1.00D-09 XBig12= 1.33D+01 5.52D-01. 105 vectors produced by pass 2 Test12= 3.40D-14 1.00D-09 XBig12= 5.11D-01 1.93D-01. 105 vectors produced by pass 3 Test12= 3.40D-14 1.00D-09 XBig12= 9.89D-03 1.34D-02. 105 vectors produced by pass 4 Test12= 3.40D-14 1.00D-09 XBig12= 1.37D-04 1.29D-03. 105 vectors produced by pass 5 Test12= 3.40D-14 1.00D-09 XBig12= 1.47D-06 1.02D-04. 105 vectors produced by pass 6 Test12= 3.40D-14 1.00D-09 XBig12= 1.33D-08 7.38D-06. 54 vectors produced by pass 7 Test12= 3.40D-14 1.00D-09 XBig12= 9.13D-11 6.36D-07. 4 vectors produced by pass 8 Test12= 3.40D-14 1.00D-09 XBig12= 7.03D-13 5.27D-08. 3 vectors produced by pass 9 Test12= 3.40D-14 1.00D-09 XBig12= 6.94D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 796 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.311 12.034 129.444 -5.946 15.014 130.379 166.586 6.497 145.179 -12.076 24.694 156.147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H B H N N C H H H C H H H H H C H C C O O O O C H H H C H H H 13 13 13 1 1 11 1 14 14 13 1 1 1 13 1 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.00196 -0.00020 0.00021 0.00000 -0.00002 0.00028 0.00002 0.00573 0.00016 -0.00007 -0.00000 0.00002 0.00002 -0.00038 0.00001 0.00002 0.00006 0.00004 -0.00005 0.16193 -0.01193 -0.05491 -0.05613 -0.00212 -0.00089 0.04804 0.04358 -0.00155 0.00006 0.00077 0.00123 -0.00180 0.00002 0.00101 0.00103 2.20376 -0.22362 0.23132 0.01673 -0.07842 0.40664 0.07237 1.85219 0.05315 -0.07874 -0.00460 0.09371 0.08287 -0.42423 0.04760 0.11076 0.28420 0.19764 -0.22947 182.04382 -53.33878 -61.72870 -63.10045 1.28495 0.53993 -29.12339 -26.41831 -1.74135 0.25494 3.42634 5.49274 -2.02732 0.09737 4.50846 4.60088 0.78635 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87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9680 35.8851 41.7476 68.1787 75.1506 85.7083 111.9102 127.4051 134.6076 145.1506 147.2354 159.5698 176.9934 185.7618 195.4677 233.7106 260.7378 266.7021 275.5148 296.0388 309.2125 313.2973 337.2851 368.5160 385.2556 471.7412 575.8483 613.9841 634.5048 643.7791 680.6843 702.3726 724.7261 733.2973 756.0791 769.9580 824.5911 857.4801 867.1052 895.5159 955.6802 971.0725 1051.2226 1065.9917 1082.5484 1099.3465 1102.9862 1124.8043 1142.9163 1155.9578 1157.0233 1164.1589 1176.4363 1180.8164 1182.9933 1190.3140 1216.7676 1225.7665 1230.4732 1257.5333 1322.8057 1401.6937 1432.6507 1438.5338 1441.9873 1454.5696 1459.8956 1463.6393 1467.0609 1470.1566 1471.8175 1478.6295 1484.3543 1486.9489 1496.4701 1506.1650 1535.1540 1562.2713 1652.7872 1804.3382 1851.3616 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -826.2479302 0.760334 0. 0.750084 2.37E-9 3.238E-6 0.2845418 0.3045073 -825.9434228 -825.9424787 -826.013297 -2.343401,9.3463838,-7.0029828,6.6574311,-3.1967483,-7.5591793 C01 [X(C10H18B1N2O4)] 2.9930254 -0.1913768 1.2292026 0.4582214 0.0453886 0.2375309 0.0208086 0.4231219 -0.0701679 0.2122856 -0.0807899 0.2892152 0.0387657 -0.2112802 0.1530585 -0.0138853 -0.0188719 -0.0311023 0.1214507 -0.1308929 0.0275087 0.0148136 0.2331187 -0.0220444 0.0567027 0.0741969 -0.0148595 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AuxInfo=1/0/N:10,14,3,2,1,6,9,8;28,32,20,22,23,27,26,25,24/E:(1,2)(3,4)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4HNNCHHHCHHHHHC3HC3C3OOO1O1CHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s22;s23;s22;s25;s28;s28;s28;s24;s32;s32;s32;/rC:-4.1059,.7056,.0479;-2.2719,1.7703,.8027;-2.2643,.5193,1.3255;-1.5821,2.5981,.9309;-1.5565,.0294,1.9871;-5.4741,.4651,-.7434;-6.2884,1.2807,-.303;-3.407,1.8662,.0267;-3.3956,-.1179,.8498;-3.7837,-1.4627,1.226;-4.6138,-1.7698,.5815;-2.9348,-2.1465,1.0915;-4.1174,-1.477,2.2727;-3.8351,3.0376,-.7123;-3.1197,3.8496,-.5361;-3.8863,2.8068,-1.7844;-4.8378,3.3426,-.3825;-5.8748,-.685,-.6008;-5.2508,.7249,-1.9274;-5.1353,2.3073,2.6422;-4.2379,1.7496,2.9162;-6.4037,1.5787,2.5048;-4.998,3.7415,2.384;-3.7058,4.1145,2.514;-6.1769,.2556,2.5593;-5.872,4.5104,2.0747;-7.4943,2.0692,2.3768;-7.2984,-.57,2.282;-6.9509,-1.6037,2.3895;-8.1174,-.3662,2.9866;-7.6448,-.3938,1.2537;-3.4376,5.4856,2.2819;-2.3588,5.6172,2.4226;-3.7286,5.7767,1.2612;-3.9912,6.1203,2.989; Gaussian 16 30-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C10H18BN2O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.92900000000003 AuxInfo=1/0/N:10,14,3,2,1,6,9,8;28,32,20,22,23,27,26,25,24/E:(1,2)(3,4)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4HNNCHHHCHHHHHC3HC3C3OOO1O1CHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s22;s23;s22;s25;s28;s28;s28;s24;s32;s32;s32;/rC:-4.1059,.7056,.0479;-2.2719,1.7703,.8027;-2.2643,.5193,1.3255;-1.5821,2.5981,.9309;-1.5565,.0294,1.9871;-5.4741,.4651,-.7434;-6.2884,1.2807,-.303;-3.407,1.8662,.0267;-3.3956,-.1179,.8498;-3.7837,-1.4627,1.226;-4.6138,-1.7698,.5815;-2.9348,-2.1465,1.0915;-4.1174,-1.477,2.2727;-3.8351,3.0376,-.7123;-3.1197,3.8496,-.5361;-3.8863,2.8068,-1.7844;-4.8378,3.3426,-.3825;-5.8748,-.685,-.6008;-5.2508,.7249,-1.9274;-5.1353,2.3073,2.6422;-4.2379,1.7496,2.9162;-6.4037,1.5787,2.5048;-4.998,3.7415,2.384;-3.7058,4.1145,2.514;-6.1769,.2556,2.5593;-5.872,4.5104,2.0747;-7.4943,2.0692,2.3768;-7.2984,-.57,2.282;-6.9509,-1.6037,2.3895;-8.1174,-.3662,2.9866;-7.6448,-.3938,1.2537;-3.4376,5.4856,2.2819;-2.3588,5.6172,2.4226;-3.7286,5.7767,1.2612;-3.9912,6.1203,2.989; chk=60_p_2COOMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 1 1 11 1 14 14 12 1 1 1 12 1 1 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 3 1 2 2 0 1 1 1 0 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "60_p_2COOMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 779 A 779 1173 882 65 64 1323.9305336823 35 35 35 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 -0.0307953885 0.000000 2.250964 0.000000 2.249072 1.355853 0.000000 3.275768 1.085106 2.223138 0.000000 3.273730 2.223865 1.085742 2.777514 0.000000 1.598729 3.787873 3.819132 4.743463 4.795102 0.000000 2.284116 4.194571 4.407353 5.040561 5.403825 1.233829 0.000000 1.354890 1.378346 2.192380 2.164165 3.262123 2.613196 2.958680 0.000000 1.351187 2.197837 1.382852 3.266840 2.167411 2.682915 3.413659 2.148065 0.000000 2.488684 3.594087 2.499414 4.628664 2.786782 3.233024 4.017181 3.558344 1.449371 0.000000 2.582755 4.250422 3.363595 5.328411 3.815732 2.736870 3.590616 3.870997 2.069941 1.094846 0.000000 3.255013 3.983046 2.758845 4.936301 2.727001 4.078594 4.993664 4.178317 2.094271 1.098293 1.794641 0.000000 3.116677 4.013951 2.883832 4.983430 2.984809 3.835236 4.353396 4.089714 2.095882 1.098699 1.786681 1.800599 0.000000 2.467632 2.518854 3.600184 2.822965 4.639829 3.050398 3.045146 1.449672 3.548284 4.900249 5.039001 5.562264 5.419510 0.000000 3.346342 2.614252 3.909926 2.466254 4.837769 4.128048 4.085840 2.081627 4.211619 5.636175 5.921070 6.215801 6.103837 1.096434 0.000000 2.796502 3.220839 4.187457 3.567332 5.231300 3.014660 3.208352 2.096346 3.966568 5.225133 5.203109 5.806138 5.904593 1.097863 1.798176 0.000000 2.770310 3.234242 4.184566 3.588685 5.230610 2.969066 2.522323 2.096277 3.946326 5.175870 5.207366 5.993684 5.549523 1.098764 1.797893 1.777048 0.000000 2.341721 4.580313 4.265733 5.617118 5.084803 1.226236 2.030731 3.604462 2.927784 2.883514 2.040796 3.693634 3.460134 4.246232 5.306333 4.188983 4.164728 0.000000 2.283125 4.173704 4.420639 5.013737 5.427184 1.232495 2.006026 2.918950 3.444451 4.108719 3.594967 4.766722 4.875758 2.971370 4.029983 2.493288 3.067545 2.033934 0.000000 3.217997 3.445393 3.629428 3.954519 4.292525 3.869236 3.325331 3.165791 3.481489 4.247993 4.597982 5.204150 3.936140 3.671044 4.067269 4.626483 3.210755 4.474156 4.837171 0.000000 3.055289 2.886642 2.817635 3.422764 3.318520 4.070755 3.845482 3.008906 2.909851 3.658141 4.240084 4.495253 3.292278 3.871408 4.192764 4.830914 3.712029 4.579970 5.053340 1.091498 0.000000 3.475433 4.472712 4.432509 5.173392 5.115038 3.557441 2.825941 3.899172 3.829611 4.213060 4.256239 5.282768 3.823335 4.367594 5.018807 5.122772 3.728237 3.879334 4.658579 1.469202 2.211060 0.000000 3.933191 3.717192 4.356121 3.884263 5.077561 4.554378 3.865313 3.406611 4.451588 5.468055 5.811331 6.371519 5.293424 3.381588 3.473718 4.414219 2.799658 5.410368 5.267991 1.463716 2.197478 2.582278 0.000000 4.226451 3.237305 4.051678 3.052293 4.646081 5.201578 4.757742 3.366228 4.558489 5.724608 6.259793 6.466773 5.611828 3.403849 3.117267 4.496656 3.204224 6.119038 5.796800 2.307758 2.457244 3.702527 1.351206 0.000000 3.286148 4.541903 4.110956 5.408454 4.661191 3.383151 3.042368 4.084140 3.285916 3.233793 3.233742 4.293638 2.706495 4.891530 5.643116 5.533829 4.469568 3.310921 4.605197 2.302507 2.473653 1.343555 3.684073 4.582561 0.000000 4.658721 4.699626 5.431863 4.834110 6.221814 4.946208 4.032122 4.154816 5.390199 6.384328 6.576800 7.342231 6.242302 3.753125 3.850753 4.662438 2.910519 5.843896 5.543722 2.391331 3.316715 3.010397 1.204445 2.245422 4.293197 0.000000 4.331806 5.462615 5.555163 6.109376 6.290500 4.048494 3.042569 4.719099 4.890226 5.250468 5.124333 6.341384 4.897906 4.885708 5.549021 5.556722 4.036341 4.367485 5.036499 2.385819 3.316170 1.202691 3.004663 4.307487 2.249056 2.946601 0.000000 4.100085 5.738551 5.238651 6.673718 5.780640 3.681417 3.335784 5.115087 4.181772 3.776926 3.396842 4.789937 3.307755 5.828818 6.703420 6.291328 5.335034 3.217248 4.856772 3.617695 3.892160 2.338188 4.887868 5.908055 1.419924 5.280914 2.648173 0.000000 4.348610 5.982886 5.253890 6.971857 5.650524 4.034398 4.001064 5.493817 4.149481 3.377073 2.959491 4.255371 2.838684 6.393065 7.278438 6.801913 6.051068 3.308209 5.191172 4.319304 4.345324 3.231191 5.690801 6.576033 2.021079 6.216562 3.712948 1.095868 0.000000 5.086919 6.595700 6.148281 7.464767 6.648342 4.646615 4.108386 5.994305 5.188661 4.804417 4.475442 5.798223 4.212214 6.603454 7.426897 7.122653 5.988455 4.242681 5.792637 4.019849 4.419414 2.636588 5.192963 6.305699 2.081967 5.445605 2.586785 1.099380 1.802370 0.000000 3.897006 5.809883 5.457868 6.768467 6.146891 3.072186 2.658434 4.956998 4.277205 4.006382 3.395903 5.028085 3.828005 5.491247 6.456505 5.796584 4.951521 2.580118 4.135461 3.939773 4.354849 2.645119 5.038272 6.117949 2.069040 5.279076 2.711221 1.099271 1.798710 1.796372 0.000000 5.318402 4.165307 5.191790 3.688610 5.778899 6.205242 5.699965 4.264620 5.783756 7.036588 7.544242 7.740719 6.995649 3.887946 3.273957 4.890028 3.694804 7.233676 6.608301 3.621207 3.873075 4.910252 2.342425 1.416177 5.910461 2.630591 5.304424 7.181599 7.912806 7.525942 7.302394 0.000000 5.728448 4.174889 5.215402 3.455919 5.661883 6.802414 6.455686 4.572662 6.036572 7.320343 7.939940 7.898026 7.310422 4.319905 3.529497 5.284960 4.380350 7.824391 7.156840 4.325784 4.328226 5.716390 3.238086 2.020126 6.583596 3.699821 6.242084 7.918381 8.557447 8.323484 8.089542 1.095918 0.000000 5.227815 4.287502 5.457790 3.849658 6.186775 5.939547 5.404919 4.113324 5.918294 7.239688 7.628580 7.964649 7.334123 3.377709 2.704601 4.256894 3.139528 7.058809 6.164797 3.990267 4.383618 5.130819 2.648368 2.081526 6.177518 2.619039 5.400932 7.352927 8.131803 7.744229 7.308345 1.100533 1.802933 0.000000 6.163003 5.163179 6.092668 4.737741 6.635643 6.936263 6.287795 5.216759 6.621701 7.788081 8.272755 8.547376 7.632042 4.819518 4.282808 5.811748 4.449630 7.921337 7.407301 3.996035 4.378349 5.165324 2.653005 2.080924 6.273549 2.639131 5.390515 7.496508 8.293362 7.687665 7.667744 1.099735 1.799712 1.781098 0.000000 C10H18BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.92900000000003 AuxInfo=1/0/N:10,14,3,2,1,6,9,8;28,32,20,22,23,27,26,25,24/E:(1,2)(3,4)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHB4HNNCHHHCHHHHHC3HC3C3OOO1O1CHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s10;s10;s8;s14;s14;s14;s6;s6;;s20;s20;s20;s23;s22;s23;s22;s25;s28;s28;s28;s24;s32;s32;s32;/rC:1.0991,-1.2873,.7383;-.4164,-2.3993,-.5001;.7289,-2.3255,-1.2221;-1.381,-2.8343,-.7404;.9707,-2.6997,-2.2122;1.7215,-.4918,1.9775;1.0485,.5328,2.1174;-.1713,-1.7564,.6942;1.646,-1.6417,-.4453;2.9845,-1.3027,-.886;3.539,-.918,-.0239;3.4841,-2.1974,-1.2812;2.9378,-.5239,-1.6596;-1.1231,-1.5738,1.7723;-2.0839,-2.0109,1.4755;-.7541,-2.0599,2.6849;-1.2475,-.503,1.9846;2.9033,-.2253,1.7875;1.5709,-1.2059,2.9707;-.5604,1.0341,-.7493;-.2444,.3043,-1.497;.432,1.9838,-.2279;-1.9471,.9812,-.2838;-2.5989,-.0392,-.8835;1.6594,1.6377,-.6506;-2.4682,1.7018,.5285;.2039,2.942,.4623;2.7321,2.381,-.091;3.6468,1.9919,-.5524;2.6199,3.4529,-.308;2.7638,2.2267,.9969;-3.9555,-.2027,-.5111;-4.3294,-1.0633,-1.0773;-4.0479,-.3868,.57;-4.5419,.6947,-.7561; 0.5494390 0.4404779 0.3073916 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= 876 876 876 876 876 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -826.738916948959 -826.843585277135 -0.104668328176 -827.166922405766 -0.323337128631 -827.167647566402 -0.000725160636 -827.167701386191 -0.000053819789 -827.167719742949 -0.000018356758 -827.167720860758 -0.000001117809 -827.167721143544 -0.000000282786 -827.167721199746 -0.000000056202 -827.167721234042 -0.000000034296 -827.167721246661 -0.000000012620 -827.167721249871 -0.000000003210 -827.167721250188 -0.000000000317 -827.167721250248 -0.000000000060 -827.167721250 14 0.7601 8.230340748334e+02 -4.578570567812e+03 1.604469033434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571289146 LenY= 1570510340 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. 0.7601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H B H N N C H H H C H H H H H C H C C O O O O C H H H C H H H 13 13 13 1 1 11 1 14 14 13 1 1 1 13 1 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.00150 -0.00011 0.00012 0.00000 -0.00002 0.00018 0.00000 0.00345 0.00003 -0.00005 -0.00000 0.00002 0.00002 -0.00029 0.00001 0.00003 0.00004 0.00005 -0.00006 0.05525 -0.01201 -0.03740 -0.03882 -0.00531 -0.00445 0.01383 0.01251 -0.00125 0.00005 0.00090 0.00135 -0.00144 0.00001 0.00113 0.00116 1.68752 -0.12679 0.13835 0.01245 -0.09120 0.25913 0.00757 1.11378 0.00918 -0.05784 -0.00639 0.08691 0.07254 -0.32266 0.05603 0.12799 0.17346 0.21387 -0.26030 62.11539 -53.66498 -42.04383 -43.64364 3.21588 2.69885 -8.38620 -7.58073 -1.40275 0.21908 4.00507 6.02072 -1.62075 0.05491 5.03723 5.20130 0.60215 -0.04524 0.04937 0.00444 -0.03254 0.09247 0.00270 0.39742 0.00328 -0.02064 -0.00228 0.03101 0.02588 -0.11513 0.01999 0.04567 0.06190 0.07631 -0.09288 22.16432 -19.14900 -15.00228 -15.57313 1.14751 0.96302 -2.99240 -2.70499 -0.50053 0.07817 1.42911 2.14834 -0.57832 0.01959 1.79741 1.85595 0.56290 -0.04229 0.04615 0.00415 -0.03042 0.08644 0.00253 0.37152 0.00306 -0.01929 -0.00213 0.02899 0.02420 -0.10763 0.01869 0.04269 0.05786 0.07134 -0.08683 20.71946 -17.90071 -14.02431 -14.55795 1.07270 0.90024 -2.79734 -2.52866 -0.46791 0.07308 1.33595 2.00829 -0.54062 0.01832 1.68024 1.73497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 -0.000767 -0.002756 -0.002036 -0.001781 -0.001002 0.000523 -0.000977 -0.014118 0.000676 0.001675 0.001818 0.000693 0.002367 -0.002210 -0.001007 -0.001452 -0.003308 0.001274 -0.000470 -0.396223 -0.047536 0.024483 0.033047 -0.030670 -0.041998 -0.235036 -0.231561 0.002509 0.003209 0.002638 0.002921 0.001837 0.001753 0.002055 0.003946 0.004283 0.005481 0.003996 0.003707 0.001726 -0.001367 -0.002686 0.022420 0.003019 -0.000095 -0.000491 0.000144 -0.000881 0.001215 0.001627 0.000594 -0.000874 -0.000951 -0.000363 0.134145 0.016584 0.007985 -0.013399 0.005562 0.023498 0.055501 -0.066012 -0.001436 -0.001464 -0.000208 -0.002166 -0.000459 -0.000157 -0.000543 -0.001696 -0.003517 -0.002725 -0.001961 -0.001926 -0.000724 0.000844 0.003663 -0.008301 -0.003695 -0.001580 -0.001327 -0.000837 -0.001486 0.000994 -0.000621 0.000858 0.004182 -0.000323 0.000832 0.262078 0.030952 -0.032468 -0.019648 0.025108 0.018500 0.179535 0.297574 -0.001073 -0.001745 -0.002430 -0.000754 -0.001377 -0.001596 -0.001511 -0.002250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 -0.005418 0.000172 -0.002665 0.001102 -0.001379 -0.001703 -0.000925 -0.009230 -0.005277 -0.002170 -0.001526 -0.001271 -0.002023 0.000948 0.001540 0.000033 0.000759 -0.001033 -0.000808 -0.248797 -0.033241 0.016127 0.009794 -0.023214 0.006828 -0.142578 -0.090356 0.001350 0.000689 0.002568 0.000847 0.002013 0.002284 0.002841 0.000944 0.002634 -0.000086 -0.000437 0.000167 -0.000628 0.003270 0.004639 0.004215 0.000170 -0.000385 0.000358 -0.000319 -0.001412 -0.001027 -0.001207 -0.000238 -0.002395 0.001883 0.001313 0.270055 -0.015375 -0.004084 -0.029435 0.035749 -0.001394 0.163528 0.147145 -0.000064 -0.000124 -0.000322 0.002174 0.001439 0.000625 -0.001597 0.000910 -0.003484 0.001048 0.000835 0.000432 0.001445 -0.001956 -0.001367 -0.017922 -0.000509 0.000231 -0.000194 0.000243 0.000668 -0.003987 -0.002387 -0.002133 -0.005157 -0.000749 -0.001299 -0.683800 0.031116 0.049825 0.039090 -0.073024 -0.079014 -0.400907 -0.332876 -0.001933 -0.000011 0.000263 0.000756 -0.001133 0.000440 -0.000427 0.000575 -0.451 0.0698 0.8898 0.7286 0.6047 0.3218 -0.5156 0.7934 -0.3235 -0.0051 -0.0041 0.0092 -0.688 -0.55 1.238 -0.245 -0.196 0.442 -0.229 -0.184 0.413 1 C 13 0.5413 -0.1149 0.8329 0.8406 0.0515 -0.5392 0.0191 0.992 0.1244 -0.0029 -0.0027 0.0056 -0.393 -0.361 0.754 -0.14 -0.129 0.269 -0.131 -0.12 0.251 2 C 13 0.9338 0.3393 0.1137 -0.0609 -0.1623 0.9849 -0.3526 0.9266 0.1309 -0.0031 -0.0021 0.0051 -0.41 -0.278 0.688 -0.146 -0.099 0.246 -0.137 -0.093 0.23 3 C 13 0.7681 -0.0994 -0.6325 0.6114 -0.1797 0.7707 0.1903 0.9787 0.0773 -0.0021 -0.0019 0.004 -1.1 -1.011 2.11 -0.392 -0.361 0.753 -0.367 -0.337 0.704 4 H 1 0.9333 0.3433 0.105 0.0456 -0.4033 0.9139 -0.3561 0.8482 0.3921 -0.0016 -0.0014 0.003 -0.843 -0.743 1.586 -0.301 -0.265 0.566 -0.281 -0.248 0.529 5 H 1 -0.5438 0.4029 0.7362 0.549 0.8343 -0.051 0.6347 -0.3764 0.6749 -0.0026 -0.0024 0.005 -0.452 -0.406 0.858 -0.161 -0.145 0.306 -0.151 -0.135 0.286 6 B 11 0.8545 0.0754 -0.514 0.0247 0.9824 0.1852 0.5189 -0.171 0.8376 -0.0038 -0.003 0.0068 -2.054 -1.583 3.637 -0.733 -0.565 1.298 -0.685 -0.528 1.213 7 H 1 0.1102 0.4367 0.8928 0.9712 0.1435 -0.1901 -0.2111 0.8881 -0.4084 -0.0165 -0.0163 0.0329 -0.638 -0.629 1.267 -0.228 -0.224 0.452 -0.213 -0.21 0.423 8 N 14 0.405 0.3736 0.8345 0.6677 0.5026 -0.5491 -0.6246 0.7796 -0.0458 -0.0038 -0.0034 0.0073 -0.148 -0.133 0.281 -0.053 -0.047 0.1 -0.049 -0.044 0.094 9 N 14 0.2358 0.1901 0.953 0.5111 0.8098 -0.2881 0.8265 -0.5551 -0.0938 -0.0016 -0.0015 0.0032 -0.219 -0.208 0.426 -0.078 -0.074 0.152 -0.073 -0.069 0.142 10 C 13 -0.0393 0.1493 0.988 0.4534 0.8838 -0.1155 0.8905 -0.4434 0.1025 -0.0014 -0.0012 0.0026 -0.731 -0.666 1.397 -0.261 -0.238 0.499 -0.244 -0.222 0.466 11 H 1 0.3937 0.2744 0.8773 0.5027 0.7347 -0.4554 0.7696 -0.6204 -0.1513 -9.0E-4 -9.0E-4 0.0018 -0.482 -0.468 0.95 -0.172 -0.167 0.339 -0.161 -0.156 0.317 12 H 1 0.2892 -0.0504 0.9559 0.4104 0.9087 -0.0763 0.8648 -0.4144 -0.2835 -0.0019 -0.0019 0.0038 -1.04 -0.987 2.027 -0.371 -0.352 0.723 -0.347 -0.329 0.676 13 H 1 0.1671 0.6662 0.7268 0.9691 -0.2467 0.0033 0.1815 0.7038 -0.6869 -0.0029 -0.0025 0.0054 -0.389 -0.329 0.718 -0.139 -0.118 0.256 -0.13 -0.11 0.24 14 C 13 0.3611 0.3836 0.8499 0.8567 -0.4965 -0.1399 0.3684 0.7786 -0.508 -0.0022 -0.0017 0.0039 -1.18 -0.908 2.088 -0.421 -0.324 0.745 -0.393 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3.19819 3.19911 3.20731 3.21919 3.22167 3.23357 3.23640 3.24090 3.25012 3.25772 3.26806 3.27470 3.27823 3.29631 3.30109 3.30539 3.30998 3.32380 3.32478 3.33468 3.34255 3.35191 3.35559 3.36736 3.38149 3.38534 3.39038 3.40285 3.40626 3.41898 3.42812 3.43290 3.43668 3.44668 3.45400 3.45595 3.46244 3.47436 3.48316 3.49247 3.49741 3.49999 3.50487 3.51350 3.52027 3.52905 3.53494 3.54222 3.54826 3.55177 3.55886 3.56210 3.57092 3.58302 3.58756 3.60136 3.60632 3.60808 3.62106 3.62601 3.62977 3.64199 3.64476 3.66349 3.67905 3.69162 3.69466 3.70665 3.71103 3.72188 3.72702 3.73480 3.74825 3.75375 3.75950 3.77028 3.77602 3.78419 3.79007 3.80085 3.80548 3.81348 3.83107 3.84113 3.85421 3.87741 3.88376 3.90129 3.90416 3.90652 3.91643 3.92985 3.93981 3.94574 3.95401 3.97564 3.98167 3.99079 3.99110 3.99715 4.00732 4.00842 4.02606 4.03220 4.03965 4.04763 4.05820 4.06244 4.07634 4.08268 4.09631 4.11005 4.11314 4.12601 4.13118 4.13156 4.13557 4.15096 4.15702 4.16243 4.16723 4.17677 4.18034 4.18611 4.20063 4.20286 4.21327 4.22333 4.23323 4.24509 4.24924 4.25356 4.26063 4.27581 4.28633 4.29388 4.30185 4.30930 4.31236 4.32642 4.33027 4.33683 4.34802 4.35298 4.35699 4.36776 4.38152 4.39398 4.40100 4.40497 4.41892 4.43549 4.45677 4.46511 4.48396 4.50660 4.51329 4.53694 4.55371 4.56106 4.56932 4.58114 4.58808 4.59842 4.60475 4.61773 4.62654 4.63843 4.64955 4.66353 4.67538 4.69569 4.72790 4.73098 4.74717 4.76588 4.78632 4.79833 4.80107 4.80504 4.83353 4.84987 4.86942 4.88034 4.88734 4.90439 4.91929 4.92758 4.93982 4.95556 4.96181 4.97744 4.98951 5.00418 5.00688 5.01294 5.02645 5.03390 5.04344 5.04939 5.05443 5.06796 5.07716 5.09276 5.11287 5.11968 5.14821 5.15502 5.16386 5.17019 5.17689 5.18925 5.19553 5.20681 5.22212 5.23126 5.24034 5.26099 5.26209 5.26408 5.27265 5.29469 5.29933 5.31163 5.31834 5.31967 5.32482 5.33991 5.35041 5.36009 5.38176 5.40264 5.41252 5.42087 5.43216 5.44545 5.45558 5.46655 5.47353 5.47532 5.48294 5.48773 5.49400 5.51809 5.52946 5.53435 5.55584 5.56387 5.57286 5.58851 5.60530 5.61594 5.62173 5.63934 5.65427 5.66215 5.66615 5.67383 5.67582 5.69686 5.69939 5.71246 5.72377 5.75136 5.77843 5.79072 5.83833 5.91115 5.92637 5.93058 5.98302 6.01018 6.05399 6.07235 6.09137 6.11414 6.12468 6.15455 6.23543 6.26505 6.27240 6.28732 6.30349 6.34371 6.36057 6.37666 6.45751 6.48569 6.49653 6.55530 6.59409 6.66406 6.67174 6.68950 6.82018 6.83586 6.85779 6.87227 6.90759 6.92445 6.99428 7.03062 7.05469 7.12730 7.19168 7.19625 7.26052 7.29425 7.46431 7.55442 7.57835 7.60485 16.18767 22.98725 23.08528 23.38058 23.50113 23.57633 23.68954 23.70179 23.72679 23.75381 23.83754 33.14756 33.31930 44.08000 44.14117 44.33886 44.43724 2-A. -1.3363 -5.3967 -6.1430 8.2854 -88.9941 -105.7635 -109.3105 10.4022 -9.5173 -1.4160 12.3619 -4.4075 -7.9545 10.4022 -9.5173 -1.4160 -40.6597 -17.3586 -46.2955 9.3021 -6.0011 -40.4112 -26.8935 -2.3910 -29.1107 19.4927 -2316.3387 -1953.0202 -826.8081 76.1556 -55.2093 76.9942 -2.5099 -104.2905 35.1552 -695.5881 -596.3398 -421.9553 15.9103 -16.9110 14.3806 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-09-30T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-827.1677213 S2=0.760096 S2-1=0. S2A=0.750081 RMSD=4.173e-09 Dipole=3.0224621,-0.272785,1.1899741 Quadrupole=-2.4616828,9.1616688,-6.699986,6.7167277,-2.8847381,-7.4296598 PG=C01 [X(C10H18B1N2O4)] 0 -4.1058794081 0.7056132015 0.0478655548 0 -2.271915159 1.7703359421 0.8027031898 0 -2.2643264141 0.5193451423 1.3254854068 0 -1.5820832217 2.5980830684 0.930852889 0 -1.5564852274 0.0293688128 1.9870895145 0 -5.4740603509 0.4650765074 -0.7434355395 0 -6.2883889496 1.280696302 -0.303018385 0 -3.4070153379 1.8661595304 0.026685009 0 -3.3956375225 -0.1179227803 0.8497701444 0 -3.783713463 -1.462733825 1.2260111032 0 -4.6137754235 -1.7698419737 0.581520045 0 -2.9348463722 -2.1465246737 1.0914658956 0 -4.1174374904 -1.4769624223 2.2727032895 0 -3.8350603224 3.0375540414 -0.712342429 0 -3.1196790014 3.8495540153 -0.5361263614 0 -3.8863064259 2.8067642957 -1.7844492534 0 -4.8377661189 3.3426106948 -0.3824889295 0 -5.8747651773 -0.6850334797 -0.6008267678 0 -5.250757913 0.7248586919 -1.9273663554 0 -5.1352574184 2.3073121546 2.6421764587 0 -4.2379432238 1.7495592117 2.9162319489 0 -6.4036585485 1.5787235636 2.504798897 0 -4.9980032017 3.7415206084 2.3839668777 0 -3.7058386817 4.114544765 2.5140454843 0 -6.1768905671 0.2555649625 2.5592673164 0 -5.8719816865 4.5104160965 2.0746946145 0 -7.4942853448 2.069240023 2.3767650261 0 -7.2984022699 -0.5699777192 2.2820022075 0 -6.9508826827 -1.6037060043 2.3895345538 0 -8.1173541536 -0.3662004452 2.9865788374 0 -7.6447768625 -0.3938482436 1.2537030353 0 -3.4376112697 5.4855700563 2.2818814653 0 -2.3587584289 5.6171802585 2.422563743 0 -3.7285670084 5.7766582488 1.2612031527 0 -3.9912301226 6.1203459722 2.9889756109