Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 28-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 55 56 311 (5D, 7F) def2SVP 105 105 C1[X(C10H23BNO2)] C1[X(C10H23BNO2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 176.9235 0 2 AuxInfo=1/0/N:9,13,20,3,6,17,1,2;24,30,25,27,29,28/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nBN4CHHCHHCHHHCHHHCHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s3;s9;s9;s9;s6;s13;s13;s13;s2;s17;s17;s17;s20;s20;s20;;s24;s25;s25;s27;s27;s28;s30;s30;s30;s24;s24;s1;s1;/rC:-2.214,-.0096,-.7865;-.6657,-.0039,-.2463;-.7581,-.2395,1.2319;-1.6564,.3054,1.5539;-.9907,-1.3067,1.3538;.0164,-1.1158,-.9816;.1711,-.749,-2.0059;-.7326,-1.9149,-1.0584;.411,.1669,2.1213;.1576,-.1105,3.1551;1.3556,-.3299,1.8679;.5747,1.2537,2.1123;1.3018,-1.6974,-.4068;2.11,-.9648,-.2904;1.134,-2.1885,.5622;1.6566,-2.4733,-1.101;-.1302,1.3503,-.5958;-.582,1.5871,-1.5701;-.5782,2.0495,.1243;1.3764,1.5478,-.68;1.8243,.9547,-1.4898;1.5616,2.6054,-.9187;1.9094,1.3222,.2521;-6.7963,1.0846,-4.0588;-5.6615,2.0037,-3.9137;-5.8207,3.0734,-3.759;-4.2822,1.589,-3.7968;-4.1126,.2502,-3.9528;-3.3407,2.3316,-3.5917;-2.7886,-.2153,-3.8292;-2.3762,.0112,-2.8339;-2.8243,-1.3017,-3.9791;-2.1291,.2446,-4.5814;-6.6225,.0418,-4.2234;-7.7975,1.4574,-4;-2.5568,-.8065,-1.5864;-2.9852,.7832,-.3754; /usr/local/CompChem/Gaussian/g16/g16 Output=90_adduct_COOMe.log chk=90_adduct_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 11 14 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 12 12 1 12 16 16 12 1 1 1 1 1 1 1 11.0093053 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 3 6 6 6 9 9 9 13 13 13 17 17 17 20 20 20 24 24 24 25 25 27 27 28 30 30 30 31 2 36 37 3 6 17 4 5 9 7 8 13 10 11 12 14 15 16 18 19 20 21 22 23 25 34 35 26 27 28 29 30 31 32 33 36 1.6398 1.18 1.18 1.4997 1.4974 1.4976 1.0989 1.099 1.5241 1.099 1.098 1.5235 1.0999 1.097 1.0991 1.097 1.0993 1.0999 1.0998 1.0991 1.5218 1.0992 1.0999 1.0973 1.4674 1.07 1.07 1.0926 1.4451 1.3584 1.2165 1.4089 1.1009 1.0972 1.101 1.5026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 36 1 1 1 3 3 6 2 2 2 4 4 5 2 2 2 7 7 8 3 3 3 10 10 11 6 6 6 14 14 15 2 2 2 18 18 19 17 17 17 21 21 22 25 25 34 24 24 26 25 25 28 27 28 28 28 31 31 32 30 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 28 30 30 30 30 30 30 31 36 36 37 37 3 6 17 6 17 17 4 5 9 5 9 9 7 8 13 8 13 13 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 21 22 23 22 23 23 34 35 35 26 27 27 28 29 29 30 31 32 33 32 33 33 36 31 120.0 120.0 120.0 105.4263 105.4121 105.3041 113.2895 113.2095 113.2009 105.1472 105.9574 119.0787 106.0275 108.8942 110.883 105.8997 105.313 118.8585 105.8832 111.1192 108.9092 107.7299 113.8946 111.9075 107.5304 106.9379 108.5215 113.9946 111.9781 107.6605 108.4972 107.4871 106.89 104.7421 106.0545 118.9673 106.0206 109.252 110.9342 111.9746 107.6659 114.0273 106.8823 108.4779 107.4772 120.0 120.0 120.0 120.9668 124.5003 114.1167 113.1197 125.2504 121.6273 115.6475 111.3082 106.5369 111.4074 109.8414 107.8901 109.8595 126.4108 99.228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 37 37 37 2 37 1 1 1 6 6 6 17 17 17 1 1 1 3 3 3 17 17 17 1 1 1 3 3 3 6 6 6 2 2 2 4 4 4 5 5 5 2 2 2 7 7 7 8 8 8 2 2 2 18 18 18 19 19 19 34 34 35 35 24 24 26 26 25 29 27 27 27 28 32 33 30 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 24 24 24 24 25 25 25 25 27 27 28 28 28 30 30 30 31 2 2 2 2 2 2 36 36 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 28 28 30 30 30 31 31 31 36 3 6 17 3 6 17 31 31 4 5 9 4 5 9 4 5 9 7 8 13 7 8 13 7 8 13 18 19 20 18 19 20 18 19 20 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 28 29 30 30 31 32 33 36 36 36 1 -119.5048 0.596 120.5373 60.4952 -179.4039 -59.4626 -95.2319 84.7681 -37.0092 75.0093 -159.3125 -151.7761 -39.7576 85.9206 77.5882 -170.3933 -44.7151 74.6242 -37.2787 -159.5911 -170.6004 77.4967 -44.8157 -39.9605 -151.8633 85.8243 -36.8756 75.0054 -159.2438 -151.5463 -39.6652 86.0856 77.7737 -170.3453 -44.5945 -178.607 -59.4294 64.1192 60.9721 -179.8502 -56.3016 -55.3183 63.8593 -172.5921 -59.2838 64.3666 -178.4208 63.9584 -172.3912 -55.1786 -179.7824 -56.1321 61.0805 64.323 -178.4724 -59.3241 -55.7708 61.4338 -179.4179 -172.2963 -55.0918 64.0566 179.1468 -8.7018 -0.8532 171.2982 5.5015 -175.0896 178.1308 -2.4603 -179.1023 1.4646 60.2203 179.9463 -60.2496 84.1798 -33.5656 -153.3002 -164.4961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 325 A 311 A 511 325 917.1272079957 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 46 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00137 0.00250 0.00392 0.00426 0.00450 0.00485 0.00534 0.00724 0.00844 0.00919 0.01272 0.01390 0.01566 0.02465 0.03197 0.03383 0.03438 0.03534 0.04355 0.04488 0.04652 0.04833 0.05004 0.05127 0.05196 0.05322 0.05602 0.05838 0.05916 0.06066 0.06456 0.06758 0.07210 0.07926 0.08966 0.09305 0.09488 0.09678 0.10143 0.10808 0.12049 0.12495 0.13057 0.13136 0.13642 0.14925 0.15621 0.15834 0.15943 0.15993 0.16005 0.16009 0.16011 0.16038 0.16047 0.16096 0.16114 0.16295 0.17795 0.18279 0.19549 0.20559 0.22073 0.24939 0.25276 0.25837 0.26173 0.26404 0.29153 0.29707 0.30302 0.30401 0.31085 0.33044 0.33360 0.33528 0.33630 0.33688 0.33698 0.33727 0.33753 0.33770 0.33785 0.33813 0.33844 0.33867 0.33895 0.33940 0.34008 0.34204 0.34368 0.34517 0.35622 0.36801 0.37232 0.37407 0.38030 0.39325 0.48257 0.49375 0.52266 0.62869 0.96340 1.40233 -1.93134821e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.08423 2.29748 2.30159 2.83164 2.83677 2.83577 2.07522 2.07663 2.87906 2.07637 2.07761 2.87496 2.07864 2.07277 2.07709 2.07317 2.07790 2.07804 2.07731 2.07744 2.87933 2.07515 2.07955 2.07256 2.51978 2.06439 2.06446 2.06464 2.80935 2.51137 2.28607 2.69046 2.07837 2.06945 2.07661 3.85879 1.93421 1.92284 2.11681 1.82938 1.84625 1.84828 1.97853 1.97586 1.96934 1.83911 1.84630 2.07826 1.84848 1.89942 1.93737 1.85573 1.82884 2.07150 1.86563 1.92591 1.90439 1.87753 1.98848 1.95469 1.87681 1.86621 1.89460 1.98604 1.96059 1.87495 1.89601 1.87160 1.86889 1.83679 1.84885 2.07694 1.84777 1.90033 1.93813 1.94543 1.87634 1.98627 1.86869 1.90394 1.87812 2.11141 2.11264 2.05914 2.12890 2.16628 1.98794 1.97672 2.14714 2.15927 2.04255 1.92954 1.84994 1.92965 1.91709 1.90973 1.92737 3.05569 2.47619 -2.77168 -0.67614 1.41805 1.12008 -3.06756 -0.97337 -0.95806 1.33724 -0.64632 1.30690 -2.78264 -2.65135 -0.69813 1.49552 1.35982 -2.97015 -0.77650 1.34179 -0.63014 -2.76009 -2.94645 1.36480 -0.76515 -0.67116 -2.64309 1.51014 -0.67670 1.27581 -2.81141 -2.67151 -0.71900 1.47697 1.33504 -2.99564 -0.79967 -3.10709 -1.02845 1.13033 1.07001 -3.13453 -0.97575 -0.95767 1.12098 -3.00342 -1.04294 1.12058 -3.11185 1.10386 -3.01581 -0.96505 -3.13446 -0.97094 1.07981 1.10415 -3.13617 -1.05804 -0.99860 1.04426 3.12240 -3.02640 -0.98354 1.09460 -3.13892 -0.01047 0.00252 3.13098 0.07945 -3.05165 -3.07433 0.07775 -3.12678 0.00424 1.17005 -3.03648 -0.94746 2.00881 -0.02666 -2.14511 -1.90869 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 0.00001 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 0.00001 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 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0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00002 -0.00000 -0.00012 -0.00009 -0.00009 -0.00011 -0.00009 -0.00009 -0.00010 -0.00008 -0.00007 -0.00002 0.00007 -0.00002 0.00007 -0.00041 -0.00040 -0.00033 -0.00032 -0.00025 -0.00027 0.00041 0.00044 0.00046 0.00260 0.00259 0.00257 -0.00257 3.08427 2.29747 2.30159 2.83165 2.83676 2.83574 2.07522 2.07663 2.87906 2.07637 2.07761 2.87497 2.07864 2.07277 2.07708 2.07318 2.07790 2.07803 2.07731 2.07744 2.87934 2.07514 2.07955 2.07256 2.51979 2.06439 2.06446 2.06464 2.80935 2.51138 2.28607 2.69047 2.07837 2.06945 2.07661 3.85872 1.93425 1.92281 2.11679 1.82935 1.84626 1.84828 1.97852 1.97589 1.96933 1.83911 1.84629 2.07828 1.84849 1.89940 1.93736 1.85573 1.82886 2.07149 1.86563 1.92589 1.90441 1.87752 1.98849 1.95469 1.87681 1.86621 1.89460 1.98602 1.96059 1.87496 1.89601 1.87161 1.86890 1.83679 1.84886 2.07694 1.84777 1.90033 1.93813 1.94544 1.87636 1.98626 1.86870 1.90391 1.87812 2.11140 2.11264 2.05915 2.12890 2.16629 1.98793 1.97672 2.14715 2.15927 2.04255 1.92952 1.84994 1.92965 1.91711 1.90970 1.92739 3.05572 2.47592 -2.77175 -0.67622 1.41796 1.12003 -3.06763 -0.97345 -0.95787 1.33741 -0.64627 1.30696 -2.78258 -2.65128 -0.69806 1.49559 1.35987 -2.97009 -0.77644 1.34182 -0.63013 -2.76010 -2.94646 1.36478 -0.76519 -0.67113 -2.64308 1.51013 -0.67682 1.27569 -2.81152 -2.67161 -0.71911 1.47687 1.33492 -2.99576 -0.79979 -3.10711 -1.02847 1.13032 1.06999 -3.13456 -0.97576 -0.95769 1.12095 -3.00343 -1.04292 1.12058 -3.11183 1.10386 -3.01583 -0.96506 -3.13446 -0.97096 1.07981 1.10404 -3.13626 -1.05813 -0.99871 1.04417 3.12231 -3.02650 -0.98361 1.09452 -3.13894 -0.01040 0.00251 3.13105 0.07904 -3.05205 -3.07466 0.07744 -3.12703 0.00397 1.17047 -3.03605 -0.94700 2.01141 -0.02407 -2.14254 -1.91126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001289 0.000360 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.656791e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 3 6 6 6 9 9 9 13 13 13 17 17 17 20 20 20 24 24 24 25 25 27 27 28 30 30 30 31 2 36 37 3 6 17 4 5 9 7 8 13 10 11 12 14 15 16 18 19 20 21 22 23 25 34 35 26 27 28 29 30 31 32 33 36 1.6321 1.2158 1.218 1.4984 1.5012 1.5006 1.0982 1.0989 1.5235 1.0988 1.0994 1.5214 1.1 1.0969 1.0991 1.0971 1.0996 1.0997 1.0993 1.0993 1.5237 1.0981 1.1005 1.0968 1.3334 1.0924 1.0925 1.0926 1.4866 1.329 1.2097 1.4237 1.0998 1.0951 1.0989 2.042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 36 1 1 1 3 3 6 2 2 2 4 4 5 2 2 2 7 7 8 3 3 3 10 10 11 6 6 6 14 14 15 2 2 2 18 18 19 17 17 17 21 21 22 25 25 34 24 24 26 25 25 28 27 28 28 28 31 31 32 30 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 28 30 30 30 30 30 30 31 36 36 37 37 3 6 17 6 17 17 4 5 9 5 9 9 7 8 13 8 13 13 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 21 22 23 22 23 23 34 35 35 26 27 27 28 29 29 30 31 32 33 32 33 33 36 31 110.8223 110.1707 121.2841 104.8157 105.7825 105.8986 113.3613 113.2085 112.8348 105.3733 105.785 119.0756 105.9102 108.8285 111.003 106.3254 104.7851 118.6883 106.8928 110.3463 109.1134 107.5748 113.9314 111.9957 107.5332 106.9259 108.5523 113.7919 112.3335 107.4269 108.6332 107.2346 107.0793 105.2404 105.9312 118.9998 105.8697 108.8809 111.0469 111.4647 107.5066 113.805 107.0681 109.0875 107.6086 120.9749 121.0452 117.98 121.977 124.1188 113.9005 113.2576 123.0222 123.7172 117.0296 110.5543 105.9935 110.5607 109.8409 109.4194 110.4302 175.078 141.8751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 37 37 37 2 37 1 1 1 6 6 6 17 17 17 1 1 1 3 3 3 17 17 17 1 1 1 3 3 3 6 6 6 2 2 2 4 4 4 5 5 5 2 2 2 7 7 7 8 8 8 2 2 2 18 18 18 19 19 19 34 34 35 35 24 24 26 26 25 29 27 27 27 28 32 33 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 24 24 24 24 25 25 25 25 27 27 28 28 28 30 30 30 2 2 2 2 2 2 36 36 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 28 28 30 30 30 31 31 31 3 6 17 3 6 17 31 31 4 5 9 4 5 9 4 5 9 7 8 13 7 8 13 7 8 13 18 19 20 18 19 20 18 19 20 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 28 29 30 30 31 32 33 36 36 36 -158.8058 -38.74 81.2483 64.1758 -175.7584 -55.7701 -54.8931 76.618 -37.0314 74.8798 -159.4334 -151.911 -39.9997 85.687 77.9118 -170.177 -44.4902 76.8791 -36.1044 -158.1416 -168.8193 78.1972 -43.8399 -38.4546 -151.4381 86.5247 -38.772 73.0984 -161.0819 -153.0661 -41.1957 84.624 76.4919 -171.6377 -45.818 -178.0234 -58.926 64.7632 61.3072 -179.5953 -55.9061 -54.8702 64.2272 -172.0836 -59.7559 64.2046 -178.2959 63.2465 -172.793 -55.2935 -179.5914 -55.6309 61.8686 63.2633 -179.6895 -60.6211 -57.2154 59.8319 178.9002 -173.3998 -56.3526 62.7158 -179.847 -0.5999 0.1447 179.3918 4.5523 -174.8466 -176.1462 4.4549 -179.1511 0.2429 67.0391 -173.9776 -54.2857 115.0962 -1.5276 -122.9058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0294850110 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.9235 AuxInfo=1/0/N:9,13,20,3,6,17,1,2;24,30,25,27,29,28/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nBN4CHHCHHCHHHCHHHCHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s3;s9;s9;s9;s6;s13;s13;s13;s2;s17;s17;s17;s20;s20;s20;;s24;s25;s25;s27;s27;s28;s30;s30;s30;s24;s24;s1;s1;/rC:-2.214,-.0096,-.7865;-.6657,-.0039,-.2463;-.7581,-.2395,1.2319;-1.6564,.3055,1.5539;-.9907,-1.3067,1.3538;.0164,-1.1158,-.9816;.1711,-.749,-2.0059;-.7326,-1.9149,-1.0584;.411,.1669,2.1213;.1576,-.1105,3.1551;1.3556,-.3299,1.8679;.5747,1.2537,2.1123;1.3018,-1.6974,-.4069;2.11,-.9648,-.2904;1.134,-2.1885,.5622;1.6566,-2.4733,-1.101;-.1302,1.3503,-.5957;-.582,1.5871,-1.5701;-.5782,2.0495,.1243;1.3764,1.5478,-.68;1.8243,.9547,-1.4898;1.5616,2.6054,-.9187;1.9094,1.3222,.2521;-6.7963,1.0846,-4.0588;-5.6615,2.0037,-3.9138;-5.8207,3.0734,-3.759;-4.2822,1.589,-3.7968;-4.1126,.2502,-3.9528;-3.3407,2.3316,-3.5917;-2.7886,-.2153,-3.8292;-2.3762,.0113,-2.8339;-2.8243,-1.3017,-3.9791;-2.1291,.2446,-4.5814;-6.6225,.0418,-4.2234;-7.7975,1.4574,-4;-2.5568,-.8065,-1.5864;-2.9852,.7832,-.3754; 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3.092420 2.491388 2.917057 3.451148 2.291089 3.826965 1.099579 1.784239 0.000000 4.594849 3.494092 4.027861 5.069595 3.786550 2.127406 2.432358 2.457500 4.341330 5.078570 3.666579 5.040886 1.099650 1.768526 1.768770 0.000000 2.501494 1.500623 2.503883 2.842629 3.405960 2.500749 2.542436 3.348748 3.010809 4.036170 3.322224 2.805511 3.374580 3.236500 3.939210 4.247501 0.000000 2.448587 2.080265 3.360171 3.567466 4.142439 2.824988 2.483523 3.536141 4.079423 5.081703 4.374767 3.882322 3.953969 3.912807 4.663772 4.645227 1.099265 0.000000 2.770671 2.089502 2.559106 2.509963 3.605073 3.407845 3.592220 4.134977 2.935152 3.815570 3.539133 2.457205 4.235267 4.071670 4.608893 5.195461 1.099333 1.754373 0.000000 3.926094 2.605848 3.366972 3.959146 4.220388 3.013812 2.911259 4.079178 3.245587 4.329288 3.133312 2.902725 3.266627 2.652463 3.953959 4.058561 1.523678 2.148022 2.175601 0.000000 4.220635 2.932344 3.905699 4.647345 4.562266 2.780477 2.412192 3.857036 3.907618 4.997156 3.559882 3.789207 2.888498 2.249197 3.790679 3.430767 2.179906 2.485786 3.092584 1.098121 0.000000 4.603190 3.499526 4.255265 4.670217 5.193923 4.028629 3.772029 5.068411 4.060886 5.093795 4.039516 3.469414 4.347127 3.673195 5.048105 5.080610 2.131048 2.443799 2.453808 1.100452 1.768115 0.000000 4.457965 2.948595 3.228921 3.906879 4.061266 3.356102 3.542821 4.408791 2.627577 3.645370 2.351861 2.249239 3.195399 2.409296 3.649410 4.083794 2.207589 3.093188 2.586649 1.096751 1.787852 1.773154 0.000000 6.416720 6.011356 7.242566 7.522262 8.059589 6.199675 5.356915 7.019394 7.483400 8.546450 7.464780 6.973784 6.856274 6.378040 7.831230 7.174732 4.750036 4.080893 5.165031 4.333773 4.158265 3.603514 5.267821 0.000000 5.817093 5.237936 6.518002 6.961949 7.239676 5.177889 4.287949 6.020804 6.763782 7.856743 6.608837 6.403142 5.716212 5.246806 6.737047 5.941168 4.129141 3.541171 4.787386 3.563242 3.117006 3.089331 4.508120 1.333408 0.000000 6.289289 5.448781 6.619169 7.187808 7.320628 5.254349 4.436260 6.183105 6.658027 7.744559 6.346119 6.309677 5.496477 4.870315 6.510040 5.673243 4.373889 4.032178 5.082002 3.445317 2.859158 3.009191 4.211591 2.124775 1.092559 0.000000 4.820522 4.448861 5.873374 6.341157 6.444392 4.197401 3.185509 4.879255 6.407322 7.494326 6.283285 6.256432 4.955363 4.755884 6.002447 5.084093 3.670946 2.915201 4.508575 3.508787 2.918716 3.448631 4.542876 2.492364 1.486645 2.172538 0.000000 4.670820 4.751232 6.216047 6.494811 6.774541 4.692745 3.711618 5.177655 6.971847 8.018555 7.025159 6.811668 5.739907 5.710767 6.726423 5.907779 4.046294 3.045227 4.727718 4.318169 3.946844 4.214098 5.406683 2.763351 2.352981 3.308257 1.328961 0.000000 4.591698 4.040652 5.442235 6.076230 5.859568 3.418734 2.362900 4.079973 5.979763 7.051691 5.712817 6.015093 4.012831 3.898511 5.095122 3.985431 3.594334 3.061940 4.604280 3.355453 2.507606 3.639747 4.267214 3.584973 2.373555 2.589787 1.209738 2.239296 0.000000 4.169101 4.605292 6.083365 6.333000 6.449115 4.402727 3.464022 4.587239 7.090485 8.072560 7.189258 7.118597 5.622266 5.863449 6.541266 5.693395 4.336493 3.337186 5.059073 4.931883 4.537974 5.093459 5.975485 4.185901 3.675167 4.512405 2.347948 1.423729 2.660429 0.000000 3.090911 3.644181 5.091902 5.316427 5.414927 3.531520 2.736882 3.638508 6.200539 7.136627 6.368347 6.306422 4.882941 5.235309 5.712345 5.064763 3.595484 2.670867 4.311220 4.427409 4.149856 4.760439 5.408754 4.666361 4.064105 4.807911 2.708742 2.082342 2.757868 1.099827 0.000000 4.653438 5.356454 6.785099 6.887909 7.159181 5.316468 4.454956 5.403852 7.867297 8.811768 8.068917 7.850841 6.618861 6.890941 7.489409 6.722312 5.070493 4.012001 5.639177 5.798771 5.515942 5.864575 6.857664 4.598529 4.370740 5.316998 3.227138 2.021247 3.719099 1.095108 1.796238 0.000000 4.778494 5.096767 6.574769 6.954925 6.812100 4.567831 3.566759 4.666431 7.564186 8.548685 7.530391 7.698220 5.633587 5.929468 6.588064 5.490261 4.991017 4.100759 5.838556 5.422342 4.830686 5.680523 6.416120 4.715840 4.019154 4.704242 2.619829 2.081705 2.587910 1.098894 1.794674 1.801934 0.000000 6.259590 6.133635 7.405768 7.557550 8.213147 6.430229 5.579785 7.138926 7.820622 8.860809 7.928527 7.321522 7.291788 6.944115 8.246652 7.633242 4.927216 4.091576 5.251858 4.840186 4.758003 4.163581 5.843567 1.092430 2.114415 3.097444 2.745338 2.462634 3.946406 3.802030 4.352159 3.972106 4.475460 0.000000 7.296613 6.773466 7.897126 8.172278 8.771007 7.015858 6.232746 7.902860 7.961207 9.000291 7.914538 7.347969 7.538730 6.937316 8.484744 7.888672 5.420998 4.891181 5.729802 4.812437 4.714457 3.927850 5.613359 1.092466 2.115169 2.475420 3.485865 3.855490 4.484376 5.278304 5.738454 5.667644 5.785251 1.872625 0.000000 1.215772 2.356389 3.528379 3.611068 3.700083 2.632658 2.521592 2.425491 4.896167 5.657995 5.265361 5.190318 4.151789 4.739749 4.653413 4.589862 3.000419 2.540730 3.518543 4.276135 4.310004 4.892706 4.997824 6.050081 5.414678 5.985132 4.215623 3.900379 3.986196 3.139172 2.041982 3.608713 3.680970 5.815787 7.029562 0.000000 1.217951 2.349053 2.809463 2.261644 3.310412 3.569477 3.863628 3.601063 4.098581 4.664562 4.860688 4.172200 4.886100 5.281429 5.099388 5.678768 2.756949 2.710017 2.539180 4.277040 4.813796 4.753877 4.775493 6.567031 6.191288 6.740349 5.378082 5.091821 5.379681 4.737890 3.741592 5.035024 5.525619 6.306734 7.375984 2.121170 0.000000 C10H23BNO2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.9235 AuxInfo=1/0/N:9,13,20,3,6,17,1,2;24,30,25,27,29,28/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nBN4CHHCHHCHHHCHHHCHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s3;s9;s9;s9;s6;s13;s13;s13;s2;s17;s17;s17;s20;s20;s20;;s24;s25;s25;s27;s27;s28;s30;s30;s30;s24;s24;s1;s1;/rC:1.5362,1.8288,-1.3803;1.8124,.5098,-.4596;3.2417,.1482,-.727;3.3998,.3558,-1.7937;3.8443,.8892,-.1834;1.5623,.9407,.9565;.4711,.9792,1.0795;1.9258,1.9773,1.0027;3.7159,-1.268,-.4261;4.7906,-1.3143,-.656;3.589,-1.5665,.6217;3.2198,-2.0127,-1.0644;2.194,.1405,2.0857;1.8876,-.9127,2.1071;3.2925,.1865,2.0668;1.8681,.594,3.033;.8406,-.5318,-.9316;-.0904,.0146,-1.1391;1.2136,-.8719,-1.9082;.5265,-1.7144,-.0237;.0452,-1.3889,.9081;-.1946,-2.3556,-.5528;1.401,-2.3297,.2203;-3.7432,-1.766,-.7644;-3.0091,-1.3966,.2856;-2.7186,-2.1039,1.0661;-2.4991,-.0172,.5028;-2.9264,.8499,-.4092;-1.7599,.2765,1.4143;-2.4708,2.1933,-.2883;-1.3883,2.2521,-.4738;-3.0102,2.7647,-1.051;-2.6916,2.587,.7136;-4.0222,-1.0455,-1.5367;-4.0838,-2.7977,-.8788;.5843,2.4575,-.9602;1.6358,1.5454,-2.5606; 0.9923388 0.3529119 0.3270102 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= 324 324 324 324 324 MxSgAt= 37 MxSgA2= 37. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 325 325 325 325 325 MxSgAt= 37 MxSgA2= 37. 1 0.7546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 B N C H H C H H C H H H C H H H C H H C H H H C C H C O O C H H H H H H H 11 14 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 13 1 13 17 17 13 1 1 1 1 1 1 1 0.10226 -0.04284 0.05819 0.00091 0.00050 0.00352 0.00011 -0.00040 0.01837 -0.00014 -0.00008 -0.00017 -0.00107 0.00010 0.00024 -0.00000 0.06277 0.00005 -0.00027 0.01217 0.00007 -0.00004 0.00027 0.00005 0.00009 -0.00001 0.00005 -0.00077 0.00729 0.05360 -0.00353 -0.00040 -0.00081 0.00000 0.00001 -0.01368 -0.01187 146.67303 -13.84036 65.41358 4.06014 2.24655 3.95305 0.50391 -1.77700 20.64930 -0.62666 -0.37669 -0.75949 -1.20475 0.44933 1.09383 -0.00400 70.55988 0.20878 -1.18734 13.67741 0.32465 -0.16106 1.22276 0.05165 0.10471 -0.04067 0.05268 0.46580 -4.41945 60.26013 -15.75639 -1.76611 -3.62284 0.01317 0.03866 -61.15079 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0.003730061 -0.015551867 0.000014456 -0.014504990 0.007040212 -0.001849292 0.006404821 -0.016767993 0.013657914 -0.000941996 0.014263392 0.010535671 0.103428972 0.017784258 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7546 0.7543 0.7543 0.7541 0.7534 0.7531 0.7529 0.7528 0.7528 0.7529 0.7528 0.7528 0.7528 0.7529 0.7529 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 0.7528 open 1 1 1 -624.235414813615 -624.235415219402 -0.000000405787 -624.235415245806 -0.000000026404 -624.235415247332 -0.000000001526 -624.235415248263 -0.000000000931 -624.235415248324 -0.000000000061 -624.235415248329 -0.000000000005 -624.235415248 7 0.7528 6.172852677697e+02 -3.388596762941e+03 1.176575693388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644272 LenY= 1572538206 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. 0.7528 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 B N C H H C H H C H H H C H H H C H H C H H H C C H C O O C H H H H H H H 11 14 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 13 1 13 17 17 13 1 1 1 1 1 1 1 0.22047 -0.02007 0.03229 0.00045 0.00066 0.01586 -0.00012 -0.00063 0.00784 -0.00012 -0.00002 0.00001 -0.00093 0.00032 0.00022 -0.00001 0.05148 0.00090 -0.00004 0.01614 -0.00009 0.00008 -0.00002 -0.00000 0.00001 0.00000 0.00003 -0.00009 -0.00005 0.00312 -0.00012 -0.00003 0.00003 0.00000 0.00000 -0.00536 -0.00515 316.24148 -6.48573 36.29529 2.02750 2.93150 17.83210 -0.55201 -2.79871 8.80917 -0.54106 -0.11075 0.03703 -1.04596 1.43525 0.96266 -0.05294 57.87072 4.00203 -0.17873 18.14373 -0.38480 0.37660 -0.06875 -0.00001 0.00882 0.00317 0.02943 0.05253 0.03282 3.51028 -0.55289 -0.14396 0.13363 0.00147 0.00089 -23.96032 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3.07283 3.09934 3.10548 3.11722 3.12694 3.18197 3.19429 3.27395 3.28128 3.29512 3.31280 3.33685 3.55349 3.72435 3.78764 -19.30987 -19.25251 -14.51071 -10.43633 -10.34966 -10.33931 -10.33769 -10.33019 -10.32967 -10.32575 -10.30554 -10.30039 -10.30005 -6.78937 -1.21184 -1.11599 -1.05451 -0.90239 -0.86850 -0.86537 -0.83415 -0.82040 -0.73746 -0.73470 -0.72472 -0.66241 -0.65518 -0.61215 -0.60834 -0.59267 -0.59018 -0.58049 -0.57311 -0.54272 -0.52142 -0.51966 -0.51479 -0.51305 -0.49780 -0.49226 -0.49123 -0.48887 -0.47138 -0.46117 -0.46019 -0.45217 -0.44364 -0.43308 -0.42183 -0.41998 -0.39454 -0.38537 -0.37777 -0.37169 -0.34854 0.01316 0.07367 0.12327 0.14295 0.14512 0.14849 0.15724 0.16398 0.17603 0.18005 0.18154 0.18642 0.19644 0.20767 0.20865 0.21101 0.21322 0.21784 0.22160 0.23404 0.23849 0.24605 0.25369 0.25944 0.26406 0.27028 0.27615 0.28455 0.29488 0.30705 0.31224 0.33051 0.34654 0.35264 0.36318 0.37811 0.38806 0.41402 0.43535 0.44995 0.47230 0.47767 0.49141 0.50941 0.51898 0.52428 0.53144 0.53827 0.54297 0.55684 0.57505 0.57928 0.58091 0.59756 0.59859 0.61611 0.61690 0.62474 0.64888 0.66219 0.67178 0.68872 0.69991 0.70288 0.71591 0.72147 0.72343 0.73150 0.73385 0.73959 0.74164 0.74569 0.75146 0.75432 0.75849 0.76107 0.76641 0.77357 0.77856 0.78183 0.78896 0.79596 0.79862 0.80647 0.81290 0.81800 0.82109 0.83822 0.84296 0.85678 0.86204 0.86866 0.90253 0.91764 0.92484 0.93390 0.95964 0.97543 0.97946 1.00530 1.01463 1.06873 1.07820 1.08548 1.09635 1.12240 1.14341 1.16242 1.17433 1.19203 1.20980 1.23707 1.25321 1.26698 1.29337 1.30772 1.31636 1.34242 1.34942 1.35736 1.36341 1.37548 1.39698 1.42093 1.43484 1.44884 1.46953 1.50634 1.52804 1.54375 1.57805 1.58173 1.60513 1.60894 1.62703 1.63200 1.63779 1.64074 1.65450 1.65508 1.67255 1.67887 1.68485 1.73251 1.76885 1.77632 1.78938 1.79985 1.80734 1.81836 1.81924 1.83394 1.84519 1.85438 1.85483 1.86113 1.87045 1.87610 1.88666 1.90040 1.90664 1.91029 1.92455 1.93108 1.93497 1.94206 1.95538 1.96340 1.97130 1.98160 1.98838 1.99197 2.00720 2.01767 2.01960 2.02719 2.04007 2.04731 2.05911 2.07351 2.08812 2.10639 2.11239 2.11868 2.12964 2.13588 2.14987 2.16086 2.17368 2.17942 2.18973 2.23344 2.25506 2.26072 2.32672 2.34265 2.36033 2.37248 2.40738 2.41329 2.42939 2.43238 2.43771 2.45795 2.49261 2.51572 2.52410 2.52761 2.53206 2.57008 2.57289 2.59178 2.59518 2.60278 2.61508 2.63749 2.64510 2.68595 2.72038 2.72321 2.75861 2.76574 2.77874 2.78079 2.79316 2.79765 2.80243 2.81100 2.84510 2.90722 2.93342 2.94003 2.95040 2.96970 2.99126 3.01145 3.03097 3.04305 3.05078 3.05617 3.06781 3.07338 3.09961 3.10583 3.11727 3.12749 3.18236 3.19481 3.27424 3.28141 3.29522 3.31283 3.33686 3.55350 3.72435 3.78764 2-A. -3.88533507e-01 -1.71248012e+00 4.93829151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9876 -4.3527 1.2552 4.6365 -79.2299 -92.4322 -95.9520 -6.2569 7.8683 7.9405 9.9748 -3.2275 -6.7473 -6.2569 7.8683 7.9405 -18.6936 -31.8119 21.7426 -50.9587 -24.8043 -0.4044 -12.0816 -16.1090 18.9775 13.9001 -3268.2916 -1075.9474 -717.3575 -38.8318 52.8343 -88.0835 59.2466 45.9558 51.9585 -708.7832 -682.6677 -307.1954 51.8718 46.6529 -29.6887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -624.2354152 0.752804 0. 0.750005 9.411E-9 1.085E-5 4.4764393,-3.5160795,-0.9603598,-4.2316477,8.0066562,5.9158605 C01 [X(C10H23B1N1O2)] 0.4203667 1.7415526 -0.3430744 -0.000013718 -0.000009414 0.000003264 0.000007026 0.000012390 -0.000005512 -0.000001029 -0.000001391 -0.000001926 0.000000346 0.000000734 0.000000452 0.000000117 0.000000299 0.000000603 -0.000003231 -0.000001070 0.000004238 -0.000000628 0.000001388 0.000000144 -0.000000411 -0.000001025 0.000000172 0.000000730 0.000000483 0.000001504 0.000000340 0.000000434 -0.000000017 -0.000000091 0.000000089 0.000000179 0.000000676 -0.000000310 0.000000079 0.000002217 0.000000052 -0.000000522 0.000000731 -0.000001111 -0.000000519 -0.000000291 -0.000000388 -0.000000727 -0.000000143 -0.000000461 0.000000012 0.000001755 -0.000004497 0.000001335 0.000001560 0.000002343 0.000000034 -0.000000362 0.000000907 0.000000251 -0.000001180 0.000000852 -0.000001566 -0.000000951 0.000000173 -0.000000451 -0.000000042 -0.000000590 -0.000001518 0.000000189 -0.000000432 -0.000000523 -0.000009052 0.000003879 0.000006517 0.000010210 -0.000003819 -0.000002497 0.000000119 -0.000000987 -0.000004526 -0.000003831 -0.000000006 0.000003227 0.000000607 0.000004216 -0.000005967 0.000001420 -0.000000412 0.000001503 0.000022238 -0.000050714 -0.000023060 -0.000032329 0.000069213 0.000039513 0.000000070 0.000002190 0.000000402 -0.000000690 -0.000000700 0.000000423 -0.000000475 0.000000750 -0.000002594 0.000000032 -0.000000331 0.000000722 0.000014769 -0.000025672 -0.000013502 0.000003305 0.000002940 0.000000853 176.9235 AuxInfo=1/0/N:9,13,20,3,6,17,1,2;24,30,25,27,29,28/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nBN4CHHCHHCHHHCHHHCHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s3;s9;s9;s9;s6;s13;s13;s13;s2;s17;s17;s17;s20;s20;s20;;s24;s25;s25;s27;s27;s28;s30;s30;s30;s24;s24;s1;s1;/rC:-2.0626,-1.7627,.1732;-.9695,-.5609,.0166;-.264,-.5102,1.3377;-1.0377,-.7172,2.089;.4089,-1.3789,1.3508;-.0766,-.9667,-1.1198;-.6418,-.7714,-2.0416;.0167,-2.0583,-1.0274;.4774,.7608,1.7327;.9501,.5797,2.7093;1.2692,1.0504,1.031;-.2053,1.6127,1.8607;1.313,-.3541,-1.2115;1.3096,.7395,-1.2994;1.951,-.6363,-.3615;1.7893,-.7524,-2.1191;-1.7612,.6791,-.279;-2.5684,.3533,-.9503;-2.2498,.9575,.6657;-1.054,1.8759,-.9027;-.6634,1.6366,-1.9006;-1.8023,2.6725,-1.0312;-.2415,2.2802,-.2869;-4.1923,2.8715,-3.7208;-2.9854,2.3229,-3.8636;-2.0888,2.9284,-4.0158;-2.7235,.8602,-3.8169;-3.8303,.132,-3.7129;-1.6104,.3881,-3.8583;-3.6709,-1.2811,-3.6429;-3.1751,-1.5677,-2.704;-4.682,-1.7006,-3.6725;-3.0793,-1.6454,-4.4944;-5.0776,2.2503,-3.5669;-4.326,3.9552,-3.754;-2.4031,-2.1818,-.916;-2.8841,-1.4748,1.0251; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 105 C1[X(C10H23BNO2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.9235 AuxInfo=1/0/N:9,13,20,3,6,17,1,2;24,30,25,27,29,28/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nBN4CHHCHHCHHHCHHHCHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s3;s9;s9;s9;s6;s13;s13;s13;s2;s17;s17;s17;s20;s20;s20;;s24;s25;s25;s27;s27;s28;s30;s30;s30;s24;s24;s1;s1;/rC:-2.0626,-1.7627,.1732;-.9695,-.5609,.0166;-.264,-.5102,1.3377;-1.0376,-.7172,2.089;.4089,-1.3789,1.3508;-.0766,-.9667,-1.1198;-.6418,-.7714,-2.0416;.0167,-2.0583,-1.0274;.4774,.7608,1.7327;.9501,.5797,2.7093;1.2692,1.0504,1.031;-.2053,1.6127,1.8607;1.313,-.3541,-1.2115;1.3096,.7395,-1.2994;1.951,-.6363,-.3615;1.7893,-.7524,-2.1191;-1.7612,.6791,-.279;-2.5684,.3533,-.9503;-2.2498,.9575,.6657;-1.054,1.8759,-.9027;-.6634,1.6366,-1.9006;-1.8023,2.6725,-1.0312;-.2415,2.2802,-.2869;-4.1923,2.8715,-3.7208;-2.9854,2.3229,-3.8636;-2.0888,2.9284,-4.0158;-2.7235,.8602,-3.8169;-3.8303,.132,-3.7129;-1.6104,.3881,-3.8583;-3.6709,-1.2811,-3.6429;-3.1751,-1.5677,-2.704;-4.682,-1.7006,-3.6725;-3.0793,-1.6454,-4.4944;-5.0776,2.2503,-3.5669;-4.326,3.9552,-3.754;-2.4031,-2.1818,-.916;-2.8841,-1.4748,1.0252; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 11 14 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 12 12 1 12 16 16 12 1 1 1 1 1 1 1 11.0093053 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 2.7500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "90_adduct_COOMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 3 6 6 6 9 9 9 13 13 13 17 17 17 20 20 20 24 24 24 25 25 27 27 28 30 30 30 31 2 36 37 3 6 17 4 5 9 7 8 13 10 11 12 14 15 16 18 19 20 21 22 23 25 34 35 26 27 28 29 30 31 32 33 36 1.6321 1.2158 1.218 1.4984 1.5012 1.5006 1.0982 1.0989 1.5235 1.0988 1.0994 1.5214 1.1 1.0969 1.0991 1.0971 1.0996 1.0997 1.0993 1.0993 1.5237 1.0981 1.1005 1.0968 1.3334 1.0924 1.0925 1.0926 1.4866 1.329 1.2097 1.4237 1.0998 1.0951 1.0989 2.042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 36 1 1 1 3 3 6 2 2 2 4 4 5 2 2 2 7 7 8 3 3 3 10 10 11 6 6 6 14 14 15 2 2 2 18 18 19 17 17 17 21 21 22 25 25 34 24 24 26 25 25 28 27 28 28 28 31 31 32 30 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 28 30 30 30 30 30 30 31 36 36 37 37 3 6 17 6 17 17 4 5 9 5 9 9 7 8 13 8 13 13 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 21 22 23 22 23 23 34 35 35 26 27 27 28 29 29 30 31 32 33 32 33 33 36 31 110.8223 110.1707 121.2841 104.8157 105.7825 105.8986 113.3613 113.2085 112.8348 105.3733 105.785 119.0756 105.9102 108.8285 111.003 106.3254 104.7851 118.6883 106.8928 110.3463 109.1134 107.5748 113.9314 111.9957 107.5332 106.9259 108.5523 113.7919 112.3335 107.4269 108.6332 107.2346 107.0793 105.2404 105.9312 118.9998 105.8697 108.8809 111.0469 111.4647 107.5066 113.805 107.0681 109.0875 107.6086 120.9749 121.0452 117.98 121.977 124.1188 113.9005 113.2576 123.0222 123.7172 117.0296 110.5543 105.9935 110.5607 109.8409 109.4194 110.4302 175.078 141.8751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 36 36 37 37 37 2 37 1 1 1 6 6 6 17 17 17 1 1 1 3 3 3 17 17 17 1 1 1 3 3 3 6 6 6 2 2 2 4 4 4 5 5 5 2 2 2 7 7 7 8 8 8 2 2 2 18 18 18 19 19 19 34 34 35 35 24 24 26 26 25 29 27 27 27 28 32 33 30 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 24 24 24 24 25 25 25 25 27 27 28 28 28 30 30 30 31 2 2 2 2 2 2 36 36 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 28 28 30 30 30 31 31 31 36 3 6 17 3 6 17 31 31 4 5 9 4 5 9 4 5 9 7 8 13 7 8 13 7 8 13 18 19 20 18 19 20 18 19 20 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 28 29 30 30 31 32 33 36 36 36 1 -158.8058 -38.74 81.2483 64.1758 -175.7584 -55.7701 -54.8931 76.618 -37.0314 74.8798 -159.4334 -151.911 -39.9997 85.687 77.9118 -170.177 -44.4902 76.8791 -36.1044 -158.1416 -168.8193 78.1972 -43.8399 -38.4546 -151.4381 86.5247 -38.772 73.0984 -161.0819 -153.0661 -41.1957 84.624 76.4919 -171.6377 -45.818 -178.0234 -58.926 64.7632 61.3072 -179.5953 -55.9061 -54.8702 64.2272 -172.0836 -59.7559 64.2046 -178.2959 63.2465 -172.793 -55.2935 -179.5914 -55.6309 61.8686 63.2633 -179.6895 -60.6211 -57.2154 59.8319 178.9002 -173.3998 -56.3526 62.7158 -179.847 -0.5999 0.1447 179.3918 4.5523 -174.8466 -176.1462 4.4549 -179.1511 0.2429 67.0391 -173.9776 -54.2857 115.0962 -1.5276 -122.9058 -109.3602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00000 0.00106 0.00201 0.00330 0.00346 0.00362 0.00398 0.00430 0.00524 0.00733 0.00938 0.01128 0.01394 0.01870 0.02248 0.03197 0.03339 0.03709 0.03767 0.03922 0.04016 0.04050 0.04155 0.04353 0.04419 0.04543 0.04670 0.04691 0.04751 0.04936 0.05287 0.05387 0.06485 0.06758 0.07036 0.07251 0.07773 0.07972 0.08024 0.08446 0.09870 0.09913 0.10659 0.10763 0.11786 0.11794 0.12096 0.12177 0.12191 0.12383 0.12410 0.12867 0.13809 0.13858 0.14781 0.15687 0.15939 0.16182 0.16317 0.17293 0.17919 0.18440 0.19133 0.20606 0.22416 0.22607 0.22865 0.25907 0.26962 0.27301 0.29883 0.30188 0.30274 0.30591 0.31002 0.32739 0.33511 0.34369 0.34441 0.34479 0.34584 0.34620 0.34631 0.34684 0.34818 0.34844 0.34903 0.34986 0.35037 0.35176 0.35208 0.35239 0.35727 0.36069 0.36617 0.36629 0.36875 0.37449 0.39597 0.41362 0.46522 0.52627 0.65622 0.90952 1.33087 Angle between NR and scaled steps= 0.77 degrees. Angle between quadratic step and forces= 80.67 degrees. 1 2 3 4 0.00794221 0.00077449 0.00000911 0.00000000 0.00025290 0.00000086 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.08423 2.29748 2.30159 2.83164 2.83677 2.83577 2.07522 2.07663 2.87906 2.07637 2.07761 2.87496 2.07864 2.07277 2.07709 2.07317 2.07790 2.07804 2.07731 2.07744 2.87933 2.07515 2.07955 2.07256 2.51978 2.06439 2.06446 2.06464 2.80935 2.51137 2.28607 2.69046 2.07837 2.06945 2.07661 3.85879 1.93421 1.92284 2.11681 1.82938 1.84625 1.84828 1.97853 1.97586 1.96934 1.83911 1.84630 2.07826 1.84848 1.89942 1.93737 1.85573 1.82884 2.07150 1.86563 1.92591 1.90439 1.87753 1.98848 1.95469 1.87681 1.86621 1.89460 1.98604 1.96059 1.87495 1.89601 1.87160 1.86889 1.83679 1.84885 2.07694 1.84777 1.90033 1.93813 1.94543 1.87634 1.98627 1.86869 1.90394 1.87812 2.11141 2.11264 2.05914 2.12890 2.16628 1.98794 1.97672 2.14714 2.15927 2.04255 1.92954 1.84994 1.92965 1.91709 1.90973 1.92737 3.05569 2.47619 -2.77168 -0.67614 1.41805 1.12008 -3.06756 -0.97337 -0.95806 1.33724 -0.64632 1.30690 -2.78264 -2.65135 -0.69813 1.49552 1.35982 -2.97015 -0.77650 1.34179 -0.63014 -2.76009 -2.94645 1.36480 -0.76515 -0.67116 -2.64309 1.51014 -0.67670 1.27581 -2.81141 -2.67151 -0.71900 1.47697 1.33504 -2.99564 -0.79967 -3.10709 -1.02845 1.13033 1.07001 -3.13453 -0.97575 -0.95767 1.12098 -3.00342 -1.04294 1.12058 -3.11185 1.10386 -3.01581 -0.96505 -3.13446 -0.97094 1.07981 1.10415 -3.13617 -1.05804 -0.99860 1.04426 3.12240 -3.02640 -0.98354 1.09460 -3.13892 -0.01047 0.00252 3.13098 0.07945 -3.05165 -3.07433 0.07775 -3.12678 0.00424 1.17005 -3.03648 -0.94746 2.00881 -0.02666 -2.14511 -1.90869 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 0.00001 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 0.00001 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 0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00005 -0.00002 0.00003 -0.00002 -0.00004 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00007 0.00004 -0.00001 0.00001 0.00159 0.00022 -0.00006 0.00041 -0.00013 0.00006 0.00011 0.00005 0.00004 -0.00012 -0.00001 -0.00002 0.00007 -0.00001 -0.00003 -0.00002 -0.00006 0.00007 -0.00009 0.00001 0.00006 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00007 -0.00002 0.00004 0.00001 0.00004 0.00001 0.00002 0.00005 0.00001 0.00002 -0.00009 -0.00001 0.00001 0.00005 0.00002 -0.00002 -0.00007 0.00000 0.00005 -0.00002 -0.00003 -0.00001 0.00010 -0.00009 0.00007 -0.00004 -0.00003 -0.00009 0.00027 -0.00001 -0.00005 0.00004 -0.00022 -0.00003 -0.00031 -0.01234 0.00192 0.00194 0.00189 0.00118 0.00120 0.00115 -0.01000 -0.00942 0.00016 0.00014 0.00014 0.00014 0.00012 0.00013 0.00022 0.00021 0.00021 0.00003 0.00001 -0.00001 -0.00007 -0.00009 -0.00011 -0.00007 -0.00010 -0.00011 -0.00055 -0.00050 -0.00046 -0.00047 -0.00042 -0.00039 -0.00047 -0.00042 -0.00038 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00004 0.00019 0.00013 0.00016 0.00009 0.00003 0.00005 0.00015 0.00009 0.00011 -0.00062 -0.00061 -0.00056 -0.00059 -0.00058 -0.00053 -0.00056 -0.00054 -0.00049 -0.00018 -0.00000 -0.00008 0.00009 -0.00112 -0.00106 -0.00095 -0.00090 -0.00038 -0.00043 -0.00209 -0.00189 -0.00196 0.15382 0.15365 0.15379 -0.13677 0.00012 -0.00005 -0.00002 0.00003 -0.00002 -0.00004 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00007 0.00004 -0.00001 0.00001 0.00159 0.00022 -0.00006 0.00041 -0.00013 0.00006 0.00011 0.00005 0.00004 -0.00012 -0.00001 -0.00002 0.00007 -0.00001 -0.00003 -0.00002 -0.00006 0.00007 -0.00009 0.00001 0.00006 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00007 -0.00002 0.00004 0.00001 0.00004 0.00001 0.00002 0.00005 0.00001 0.00002 -0.00009 -0.00001 0.00001 0.00005 0.00002 -0.00002 -0.00007 0.00000 0.00005 -0.00002 -0.00003 -0.00001 0.00010 -0.00009 0.00007 -0.00004 -0.00003 -0.00009 0.00027 -0.00001 -0.00005 0.00004 -0.00022 -0.00003 -0.00031 -0.01234 0.00192 0.00194 0.00189 0.00118 0.00120 0.00115 -0.01000 -0.00942 0.00016 0.00014 0.00014 0.00014 0.00012 0.00013 0.00022 0.00021 0.00021 0.00003 0.00001 -0.00001 -0.00007 -0.00009 -0.00011 -0.00007 -0.00010 -0.00011 -0.00055 -0.00050 -0.00046 -0.00047 -0.00042 -0.00039 -0.00047 -0.00042 -0.00038 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00004 0.00019 0.00013 0.00016 0.00009 0.00003 0.00005 0.00015 0.00009 0.00011 -0.00062 -0.00061 -0.00056 -0.00059 -0.00058 -0.00053 -0.00056 -0.00054 -0.00049 -0.00018 -0.00000 -0.00008 0.00009 -0.00112 -0.00106 -0.00095 -0.00090 -0.00038 -0.00043 -0.00209 -0.00189 -0.00196 0.15382 0.15365 0.15379 -0.13677 3.08436 2.29742 2.30158 2.83167 2.83676 2.83573 2.07522 2.07663 2.87907 2.07639 2.07760 2.87498 2.07864 2.07277 2.07708 2.07319 2.07790 2.07804 2.07729 2.07744 2.87936 2.07513 2.07956 2.07256 2.51979 2.06439 2.06446 2.06464 2.80935 2.51141 2.28605 2.69053 2.07841 2.06944 2.07662 3.86038 1.93444 1.92278 2.11721 1.82925 1.84631 1.84839 1.97858 1.97590 1.96922 1.83911 1.84628 2.07833 1.84848 1.89939 1.93734 1.85567 1.82892 2.07141 1.86565 1.92596 1.90440 1.87751 1.98850 1.95470 1.87680 1.86620 1.89461 1.98597 1.96057 1.87499 1.89602 1.87164 1.86890 1.83682 1.84889 2.07695 1.84780 1.90024 1.93812 1.94544 1.87640 1.98629 1.86867 1.90387 1.87813 2.11146 2.11261 2.05911 2.12889 2.16638 1.98785 1.97679 2.14710 2.15924 2.04246 1.92981 1.84992 1.92960 1.91713 1.90951 1.92734 3.05538 2.46384 -2.76977 -0.67420 1.41994 1.12126 -3.06636 -0.97222 -0.96807 1.32782 -0.64616 1.30704 -2.78249 -2.65121 -0.69801 1.49565 1.36004 -2.96994 -0.77629 1.34183 -0.63013 -2.76010 -2.94652 1.36471 -0.76526 -0.67123 -2.64319 1.51003 -0.67725 1.27531 -2.81187 -2.67198 -0.71942 1.47658 1.33457 -2.99606 -0.80006 -3.10709 -1.02846 1.13036 1.07000 -3.13456 -0.97574 -0.95765 1.12098 -3.00338 -1.04274 1.12071 -3.11170 1.10395 -3.01578 -0.96500 -3.13431 -0.97086 1.07992 1.10353 -3.13678 -1.05859 -0.99919 1.04369 3.12187 -3.02696 -0.98408 1.09410 -3.13910 -0.01047 0.00244 3.13107 0.07834 -3.05271 -3.07528 0.07686 -3.12716 0.00381 1.16797 -3.03838 -0.94942 2.16263 0.12699 -1.99132 -2.04547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.028101 0.008007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.426816e-06 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 325 A 311 A 311 511 325 56 55 970.5330601836 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0326736486 0.000000 1.632106 0.000000 2.481901 1.498440 0.000000 2.411177 2.079365 1.098159 0.000000 2.764483 2.085373 1.098904 1.753616 0.000000 2.499998 1.501155 2.506528 3.358928 2.551338 0.000000 2.811914 2.094763 3.410317 4.149877 3.602922 1.098767 0.000000 2.419161 2.074740 2.840593 3.552743 2.504245 1.099424 1.765807 0.000000 3.905370 2.604863 1.523533 2.146401 2.174598 3.380548 4.224410 3.972141 0.000000 4.582009 3.497991 2.131462 2.453132 2.444261 4.255267 5.189441 4.668308 1.099970 0.000000 4.444123 2.938843 2.209074 3.092789 2.596884 3.241269 4.051128 3.933181 1.096862 1.772001 0.000000 4.206046 2.951148 2.187159 2.484710 3.096258 3.943783 4.593744 4.676178 1.099147 1.766929 1.782810 0.000000 3.911063 2.600129 3.001565 4.068252 2.903941 1.521366 2.164317 2.149106 3.257229 4.046748 2.646395 3.951161 0.000000 4.449868 2.935486 3.315366 4.371803 3.510260 2.205624 2.577126 3.094042 3.144270 4.027903 2.351374 3.611548 1.097076 0.000000 4.202830 2.945780 2.794506 3.865696 2.421064 2.189747 3.092420 2.491388 2.917057 3.451148 2.291089 3.826965 1.099579 1.784239 0.000000 4.594849 3.494092 4.027861 5.069595 3.786550 2.127406 2.432358 2.457500 4.341330 5.078570 3.666579 5.040886 1.099650 1.768526 1.768770 0.000000 2.501494 1.500623 2.503883 2.842629 3.405960 2.500749 2.542436 3.348748 3.010809 4.036170 3.322224 2.805511 3.374580 3.236500 3.939210 4.247501 0.000000 2.448587 2.080265 3.360171 3.567466 4.142439 2.824988 2.483523 3.536141 4.079423 5.081703 4.374767 3.882322 3.953969 3.912807 4.663772 4.645227 1.099265 0.000000 2.770671 2.089502 2.559106 2.509963 3.605073 3.407845 3.592220 4.134977 2.935152 3.815570 3.539133 2.457205 4.235267 4.071670 4.608893 5.195461 1.099333 1.754373 0.000000 3.926094 2.605848 3.366972 3.959146 4.220388 3.013812 2.911259 4.079178 3.245587 4.329288 3.133312 2.902725 3.266627 2.652463 3.953959 4.058561 1.523678 2.148022 2.175601 0.000000 4.220635 2.932344 3.905699 4.647345 4.562266 2.780477 2.412192 3.857036 3.907618 4.997156 3.559882 3.789207 2.888498 2.249197 3.790679 3.430767 2.179906 2.485786 3.092584 1.098121 0.000000 4.603190 3.499526 4.255265 4.670217 5.193923 4.028629 3.772029 5.068411 4.060886 5.093795 4.039516 3.469414 4.347127 3.673195 5.048105 5.080610 2.131048 2.443799 2.453808 1.100452 1.768115 0.000000 4.457965 2.948595 3.228921 3.906879 4.061266 3.356102 3.542821 4.408791 2.627577 3.645370 2.351861 2.249239 3.195399 2.409296 3.649410 4.083794 2.207589 3.093188 2.586649 1.096751 1.787852 1.773154 0.000000 6.416720 6.011356 7.242566 7.522262 8.059589 6.199675 5.356915 7.019394 7.483400 8.546450 7.464780 6.973784 6.856274 6.378040 7.831230 7.174732 4.750036 4.080893 5.165031 4.333773 4.158265 3.603514 5.267821 0.000000 5.817093 5.237936 6.518002 6.961949 7.239676 5.177889 4.287949 6.020804 6.763782 7.856743 6.608837 6.403142 5.716212 5.246806 6.737047 5.941168 4.129141 3.541171 4.787386 3.563242 3.117006 3.089331 4.508120 1.333408 0.000000 6.289289 5.448781 6.619169 7.187808 7.320628 5.254349 4.436260 6.183105 6.658027 7.744559 6.346119 6.309677 5.496477 4.870315 6.510040 5.673243 4.373889 4.032178 5.082002 3.445317 2.859158 3.009191 4.211591 2.124775 1.092559 0.000000 4.820522 4.448861 5.873374 6.341157 6.444392 4.197401 3.185509 4.879255 6.407322 7.494326 6.283285 6.256432 4.955363 4.755884 6.002447 5.084093 3.670946 2.915201 4.508575 3.508787 2.918716 3.448631 4.542876 2.492364 1.486645 2.172538 0.000000 4.670820 4.751232 6.216047 6.494811 6.774541 4.692745 3.711618 5.177655 6.971847 8.018555 7.025159 6.811668 5.739907 5.710767 6.726423 5.907779 4.046294 3.045227 4.727718 4.318169 3.946844 4.214098 5.406683 2.763351 2.352981 3.308257 1.328961 0.000000 4.591698 4.040652 5.442235 6.076230 5.859568 3.418734 2.362900 4.079973 5.979763 7.051691 5.712817 6.015093 4.012831 3.898511 5.095122 3.985431 3.594334 3.061940 4.604280 3.355453 2.507606 3.639747 4.267214 3.584973 2.373555 2.589787 1.209738 2.239296 0.000000 4.169101 4.605292 6.083365 6.333000 6.449115 4.402727 3.464022 4.587239 7.090485 8.072560 7.189258 7.118597 5.622266 5.863449 6.541266 5.693395 4.336493 3.337186 5.059073 4.931883 4.537974 5.093459 5.975485 4.185901 3.675167 4.512405 2.347948 1.423729 2.660429 0.000000 3.090911 3.644181 5.091902 5.316427 5.414927 3.531520 2.736882 3.638508 6.200539 7.136627 6.368347 6.306422 4.882941 5.235309 5.712345 5.064763 3.595484 2.670867 4.311220 4.427409 4.149856 4.760439 5.408754 4.666361 4.064105 4.807911 2.708742 2.082342 2.757868 1.099827 0.000000 4.653438 5.356454 6.785099 6.887909 7.159181 5.316468 4.454956 5.403852 7.867297 8.811768 8.068917 7.850841 6.618861 6.890941 7.489409 6.722312 5.070493 4.012001 5.639177 5.798771 5.515942 5.864575 6.857664 4.598529 4.370740 5.316998 3.227138 2.021247 3.719099 1.095108 1.796238 0.000000 4.778494 5.096767 6.574769 6.954925 6.812100 4.567831 3.566759 4.666431 7.564186 8.548685 7.530391 7.698220 5.633587 5.929468 6.588064 5.490261 4.991017 4.100759 5.838556 5.422342 4.830686 5.680523 6.416120 4.715840 4.019154 4.704242 2.619829 2.081705 2.587910 1.098894 1.794674 1.801934 0.000000 6.259590 6.133635 7.405768 7.557550 8.213147 6.430229 5.579785 7.138926 7.820622 8.860809 7.928527 7.321522 7.291788 6.944115 8.246652 7.633242 4.927216 4.091576 5.251858 4.840186 4.758003 4.163581 5.843567 1.092430 2.114415 3.097444 2.745338 2.462634 3.946406 3.802030 4.352159 3.972106 4.475460 0.000000 7.296613 6.773466 7.897126 8.172278 8.771007 7.015858 6.232746 7.902860 7.961207 9.000291 7.914538 7.347969 7.538730 6.937316 8.484744 7.888672 5.420998 4.891181 5.729802 4.812437 4.714457 3.927850 5.613359 1.092466 2.115169 2.475420 3.485865 3.855490 4.484376 5.278304 5.738454 5.667644 5.785251 1.872625 0.000000 1.215772 2.356389 3.528379 3.611068 3.700083 2.632658 2.521592 2.425491 4.896167 5.657995 5.265361 5.190318 4.151789 4.739749 4.653413 4.589862 3.000419 2.540730 3.518543 4.276135 4.310004 4.892706 4.997824 6.050081 5.414678 5.985132 4.215623 3.900379 3.986196 3.139172 2.041982 3.608713 3.680970 5.815787 7.029562 0.000000 1.217951 2.349053 2.809463 2.261644 3.310412 3.569477 3.863628 3.601063 4.098581 4.664562 4.860688 4.172200 4.886100 5.281429 5.099388 5.678768 2.756949 2.710017 2.539180 4.277040 4.813796 4.753877 4.775493 6.567031 6.191288 6.740349 5.378082 5.091821 5.379681 4.737890 3.741592 5.035024 5.525619 6.306734 7.375984 2.121170 0.000000 C10H23BNO2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.9235 AuxInfo=1/0/N:9,13,20,3,6,17,1,2;24,30,25,27,29,28/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nBN4CHHCHHCHHHCHHHCHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s3;s9;s9;s9;s6;s13;s13;s13;s2;s17;s17;s17;s20;s20;s20;;s24;s25;s25;s27;s27;s28;s30;s30;s30;s24;s24;s1;s1;/rC:1.5362,1.8288,-1.3803;1.8124,.5098,-.4596;3.2417,.1482,-.727;3.3998,.3558,-1.7937;3.8443,.8892,-.1834;1.5623,.9407,.9565;.4711,.9792,1.0795;1.9258,1.9773,1.0027;3.7159,-1.268,-.4261;4.7906,-1.3143,-.656;3.589,-1.5665,.6217;3.2198,-2.0127,-1.0644;2.194,.1405,2.0857;1.8876,-.9127,2.1071;3.2925,.1865,2.0668;1.8681,.594,3.033;.8406,-.5318,-.9316;-.0904,.0146,-1.1391;1.2136,-.8719,-1.9082;.5265,-1.7144,-.0237;.0452,-1.3889,.9081;-.1946,-2.3556,-.5528;1.401,-2.3297,.2203;-3.7432,-1.766,-.7644;-3.0091,-1.3966,.2856;-2.7186,-2.1039,1.0661;-2.4991,-.0172,.5028;-2.9264,.8499,-.4092;-1.7599,.2765,1.4143;-2.4708,2.1933,-.2883;-1.3883,2.2521,-.4738;-3.0102,2.7647,-1.051;-2.6916,2.587,.7136;-4.0222,-1.0455,-1.5367;-4.0838,-2.7977,-.8788;.5843,2.4575,-.9602;1.6358,1.5454,-2.5606; 0.9923388 0.3529119 0.3270102 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= 325 325 325 325 325 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -624.235415248333 -624.235415248 1 0.7528 6.172852697608e+02 -3.388596760285e+03 1.176575688741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644272 LenY= 1572538206 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. 0.7528 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11174 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 1.07D+02 2.19D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 9.31D+00 3.58D-01. 111 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.33D-01 5.93D-02. 111 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 3.24D-03 5.64D-03. 111 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 2.53D-05 4.82D-04. 111 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.92D-07 3.42D-05. 106 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 1.23D-09 2.58D-06. 37 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 7.06D-12 1.73D-07. 3 vectors produced by pass 8 Test12= 2.84D-14 1.00D-09 XBig12= 4.72D-14 1.27D-08. 3 vectors produced by pass 9 Test12= 2.84D-14 1.00D-09 XBig12= 3.73D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 815 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.536 6.191 139.533 12.560 1.134 129.981 143.652 6.030 143.405 16.533 4.280 151.003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 B N C H H C H H C H H H C H H H C H H C H H H C C H C O O C H H H H H H H 11 14 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 13 1 13 17 17 13 1 1 1 1 1 1 1 0.22047 -0.02007 0.03229 0.00045 0.00066 0.01586 -0.00012 -0.00063 0.00784 -0.00012 -0.00002 0.00001 -0.00093 0.00032 0.00022 -0.00001 0.05148 0.00090 -0.00004 0.01614 -0.00009 0.00008 -0.00002 -0.00000 0.00001 0.00000 0.00003 -0.00009 -0.00005 0.00312 -0.00012 -0.00003 0.00003 0.00000 0.00000 -0.00536 -0.00515 316.24151 -6.48569 36.29536 2.02748 2.93150 17.83218 -0.55202 -2.79875 8.80916 -0.54106 -0.11075 0.03703 -1.04596 1.43526 0.96266 -0.05294 57.87062 4.00206 -0.17873 18.14373 -0.38480 0.37661 -0.06876 -0.00001 0.00882 0.00317 0.02944 0.05253 0.03282 3.51026 -0.55288 -0.14396 0.13363 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.1894 35.9253 46.7753 58.1865 88.4674 103.3704 119.1983 164.7105 169.9615 183.3834 191.6187 215.2715 221.3934 259.3191 266.3343 275.9667 294.2506 306.1006 317.6315 339.5995 351.6695 370.6183 384.8801 451.5008 454.4998 512.5026 525.5110 542.2781 643.0065 702.4649 723.1651 780.6372 802.7505 809.6787 843.6123 846.7252 868.2155 898.1246 921.3765 962.4669 1000.0257 1010.7553 1036.9495 1046.6048 1085.3485 1093.5283 1110.9935 1117.4203 1119.2766 1132.0744 1155.9038 1156.7622 1189.0916 1221.8706 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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 5 7 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 6 1 1 1 6 6 1 6 8 8 6 1 1 1 1 1 1 1 11.00931 14.00307 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 12.00000 1.00783 12.00000 15.99491 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 200.18218 1818.67451 5113.85824 5518.91456 0.99988 -0.01057 0.01149 0.01041 0.99985 0.01358 -0.01163 -0.01346 0.99984 asymmetric 1 0.04762 0.01694 0.01569 0.99234 0.35291 0.32701 862775.5 1.71 51.69 67.30 83.72 127.28 148.73 171.50 236.98 244.54 263.85 275.70 309.73 318.54 373.10 383.20 397.05 423.36 440.41 457.00 488.61 505.97 533.24 553.76 649.61 653.92 737.38 756.09 780.22 925.14 1010.69 1040.47 1123.16 1154.98 1164.95 1213.77 1218.25 1249.17 1292.20 1325.66 1384.78 1438.81 1454.25 1491.94 1505.83 1561.57 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -624.2354152 0.752804 0. 0.750005 4.445E-9 1.086E-5 0.3286138 0.347187 -623.8882282 -623.887284 -623.9570743 4.4764385,-3.5160768,-0.9603617,-4.231647,8.0066555,5.9158595 C01 [X(C10H23B1N1O2)] 0.4203667 1.7415523 -0.3430747 0.1933925 0.3771396 -0.1617435 0.3931499 0.1320233 0.2073803 -0.1143858 0.0950472 0.2196683 -0.6563447 -0.1306346 -0.0003791 -0.2305759 -0.6519518 -0.0142513 0.0605975 0.0221571 -0.5533211 0.2103445 0.0932144 0.173894 0.0619541 0.2112904 0.0030651 0.2337685 0.0785281 0.43447 0.0014981 -0.0189525 0.0729149 -0.0033935 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-0.0786607 -0.0295437 -0.1112826 -0.0918782 -0.3864593 -0.2373746 -0.0633882 0.1374227 0.0336446 -0.1194426 -0.152844 0.1140737 -0.0359753 -0.2199227 146.5891906|-7.329288|142.683929|9.4415553|-3.6670502|126.7778311 -0.000013714 -0.000009461 0.000003261 0.000007078 0.000012375 -0.000005563 -0.000000995 -0.000001382 -0.000001881 0.000000335 0.000000728 0.000000458 0.000000103 0.000000309 0.000000600 -0.000003219 -0.000001094 0.000004186 -0.000000610 0.000001382 0.000000183 -0.000000418 -0.000000984 0.000000177 0.000000733 0.000000472 0.000001494 0.000000334 0.000000434 -0.000000026 -0.000000095 0.000000087 0.000000185 0.000000672 -0.000000304 0.000000081 0.000002175 0.000000037 -0.000000512 0.000000735 -0.000001109 -0.000000519 -0.000000289 -0.000000386 -0.000000729 -0.000000145 -0.000000461 0.000000016 0.000001753 -0.000004438 0.000001298 0.000001548 0.000002336 0.000000023 -0.000000379 0.000000917 0.000000288 -0.000001174 0.000000862 -0.000001583 -0.000000960 0.000000174 -0.000000432 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AuxInfo=1/0/N:9,13,20,3,6,17,1,2;24,30,25,27,29,28/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nBN4CHHCHHCHHHCHHHCHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s3;s9;s9;s9;s6;s13;s13;s13;s2;s17;s17;s17;s20;s20;s20;;s24;s25;s25;s27;s27;s28;s30;s30;s30;s24;s24;s1;s1;/rC:-2.0626,-1.7627,.1732;-.9695,-.5609,.0166;-.264,-.5102,1.3377;-1.0377,-.7172,2.089;.4089,-1.3789,1.3508;-.0766,-.9667,-1.1198;-.6418,-.7714,-2.0416;.0167,-2.0583,-1.0274;.4774,.7608,1.7327;.9501,.5797,2.7093;1.2692,1.0504,1.031;-.2053,1.6127,1.8607;1.313,-.3541,-1.2115;1.3096,.7395,-1.2994;1.951,-.6363,-.3615;1.7893,-.7524,-2.1191;-1.7612,.6791,-.279;-2.5684,.3533,-.9503;-2.2498,.9575,.6657;-1.054,1.8759,-.9027;-.6634,1.6366,-1.9006;-1.8023,2.6725,-1.0312;-.2415,2.2802,-.2869;-4.1923,2.8715,-3.7208;-2.9854,2.3229,-3.8636;-2.0888,2.9284,-4.0158;-2.7235,.8602,-3.8169;-3.8303,.132,-3.7129;-1.6104,.3881,-3.8583;-3.6709,-1.2811,-3.6429;-3.1751,-1.5677,-2.704;-4.682,-1.7006,-3.6725;-3.0793,-1.6454,-4.4944;-5.0776,2.2503,-3.5669;-4.326,3.9552,-3.754;-2.4031,-2.1818,-.916;-2.8841,-1.4748,1.0251; Gaussian 16 28-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C10H23BNO2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.9235 AuxInfo=1/0/N:9,13,20,3,6,17,1,2;24,30,25,27,29,28/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nBN4CHHCHHCHHHCHHHCHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s3;s9;s9;s9;s6;s13;s13;s13;s2;s17;s17;s17;s20;s20;s20;;s24;s25;s25;s27;s27;s28;s30;s30;s30;s24;s24;s1;s1;/rC:-2.0626,-1.7627,.1732;-.9695,-.5609,.0166;-.264,-.5102,1.3377;-1.0376,-.7172,2.089;.4089,-1.3789,1.3508;-.0766,-.9667,-1.1198;-.6418,-.7714,-2.0416;.0167,-2.0583,-1.0274;.4774,.7608,1.7327;.9501,.5797,2.7093;1.2692,1.0504,1.031;-.2053,1.6127,1.8607;1.313,-.3541,-1.2115;1.3096,.7395,-1.2994;1.951,-.6363,-.3615;1.7893,-.7524,-2.1191;-1.7612,.6791,-.279;-2.5684,.3533,-.9503;-2.2498,.9575,.6657;-1.054,1.8759,-.9027;-.6634,1.6366,-1.9006;-1.8023,2.6725,-1.0312;-.2415,2.2802,-.2869;-4.1923,2.8715,-3.7208;-2.9854,2.3229,-3.8636;-2.0888,2.9284,-4.0158;-2.7235,.8602,-3.8169;-3.8303,.132,-3.7129;-1.6104,.3881,-3.8583;-3.6709,-1.2811,-3.6429;-3.1751,-1.5677,-2.704;-4.682,-1.7006,-3.6725;-3.0793,-1.6454,-4.4944;-5.0776,2.2503,-3.5669;-4.326,3.9552,-3.754;-2.4031,-2.1818,-.916;-2.8841,-1.4748,1.0252; chk=90_adduct_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 11 14 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 12 12 1 12 16 16 12 1 1 1 1 1 1 1 11.0093053 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 2.7500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "90_adduct_COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 849 A 756 A 756 1105 849 56 55 970.5330601836 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0326736486 0.000000 1.632106 0.000000 2.481901 1.498440 0.000000 2.411177 2.079365 1.098159 0.000000 2.764483 2.085373 1.098904 1.753616 0.000000 2.499998 1.501155 2.506528 3.358928 2.551338 0.000000 2.811914 2.094763 3.410317 4.149877 3.602922 1.098767 0.000000 2.419161 2.074740 2.840593 3.552743 2.504245 1.099424 1.765807 0.000000 3.905370 2.604863 1.523533 2.146401 2.174598 3.380548 4.224410 3.972141 0.000000 4.582009 3.497991 2.131462 2.453132 2.444261 4.255267 5.189441 4.668308 1.099970 0.000000 4.444123 2.938843 2.209074 3.092789 2.596884 3.241269 4.051128 3.933181 1.096862 1.772001 0.000000 4.206046 2.951148 2.187159 2.484710 3.096258 3.943783 4.593744 4.676178 1.099147 1.766929 1.782810 0.000000 3.911063 2.600129 3.001565 4.068252 2.903941 1.521366 2.164317 2.149106 3.257229 4.046748 2.646395 3.951161 0.000000 4.449868 2.935486 3.315366 4.371803 3.510260 2.205624 2.577126 3.094042 3.144270 4.027903 2.351374 3.611548 1.097076 0.000000 4.202830 2.945780 2.794506 3.865696 2.421064 2.189747 3.092420 2.491388 2.917057 3.451148 2.291089 3.826965 1.099579 1.784239 0.000000 4.594849 3.494092 4.027861 5.069595 3.786550 2.127406 2.432358 2.457500 4.341330 5.078570 3.666579 5.040886 1.099650 1.768526 1.768770 0.000000 2.501494 1.500623 2.503883 2.842629 3.405960 2.500749 2.542436 3.348748 3.010809 4.036170 3.322224 2.805511 3.374580 3.236500 3.939210 4.247501 0.000000 2.448587 2.080265 3.360171 3.567466 4.142439 2.824988 2.483523 3.536141 4.079423 5.081703 4.374767 3.882322 3.953969 3.912807 4.663772 4.645227 1.099265 0.000000 2.770671 2.089502 2.559106 2.509963 3.605073 3.407845 3.592220 4.134977 2.935152 3.815570 3.539133 2.457205 4.235267 4.071670 4.608893 5.195461 1.099333 1.754373 0.000000 3.926094 2.605848 3.366972 3.959146 4.220388 3.013812 2.911259 4.079178 3.245587 4.329288 3.133312 2.902725 3.266627 2.652463 3.953959 4.058561 1.523678 2.148022 2.175601 0.000000 4.220635 2.932344 3.905699 4.647345 4.562266 2.780477 2.412192 3.857036 3.907618 4.997156 3.559882 3.789207 2.888498 2.249197 3.790679 3.430767 2.179906 2.485786 3.092584 1.098121 0.000000 4.603190 3.499526 4.255265 4.670217 5.193923 4.028629 3.772029 5.068411 4.060886 5.093795 4.039516 3.469414 4.347127 3.673195 5.048105 5.080610 2.131048 2.443799 2.453808 1.100452 1.768115 0.000000 4.457965 2.948595 3.228921 3.906879 4.061266 3.356102 3.542821 4.408791 2.627577 3.645370 2.351861 2.249239 3.195399 2.409296 3.649410 4.083794 2.207589 3.093188 2.586649 1.096751 1.787852 1.773154 0.000000 6.416720 6.011356 7.242566 7.522262 8.059589 6.199675 5.356915 7.019394 7.483400 8.546450 7.464780 6.973784 6.856274 6.378040 7.831230 7.174732 4.750036 4.080893 5.165031 4.333773 4.158265 3.603514 5.267821 0.000000 5.817093 5.237936 6.518002 6.961949 7.239676 5.177889 4.287949 6.020804 6.763782 7.856743 6.608837 6.403142 5.716212 5.246806 6.737047 5.941168 4.129141 3.541171 4.787386 3.563242 3.117006 3.089331 4.508120 1.333408 0.000000 6.289289 5.448781 6.619169 7.187808 7.320628 5.254349 4.436260 6.183105 6.658027 7.744559 6.346119 6.309677 5.496477 4.870315 6.510040 5.673243 4.373889 4.032178 5.082002 3.445317 2.859158 3.009191 4.211591 2.124775 1.092559 0.000000 4.820522 4.448861 5.873374 6.341157 6.444392 4.197401 3.185509 4.879255 6.407322 7.494326 6.283285 6.256432 4.955363 4.755884 6.002447 5.084093 3.670946 2.915201 4.508575 3.508787 2.918716 3.448631 4.542876 2.492364 1.486645 2.172538 0.000000 4.670820 4.751232 6.216047 6.494811 6.774541 4.692745 3.711618 5.177655 6.971847 8.018555 7.025159 6.811668 5.739907 5.710767 6.726423 5.907779 4.046294 3.045227 4.727718 4.318169 3.946844 4.214098 5.406683 2.763351 2.352981 3.308257 1.328961 0.000000 4.591698 4.040652 5.442235 6.076230 5.859568 3.418734 2.362900 4.079973 5.979763 7.051691 5.712817 6.015093 4.012831 3.898511 5.095122 3.985431 3.594334 3.061940 4.604280 3.355453 2.507606 3.639747 4.267214 3.584973 2.373555 2.589787 1.209738 2.239296 0.000000 4.169101 4.605292 6.083365 6.333000 6.449115 4.402727 3.464022 4.587239 7.090485 8.072560 7.189258 7.118597 5.622266 5.863449 6.541266 5.693395 4.336493 3.337186 5.059073 4.931883 4.537974 5.093459 5.975485 4.185901 3.675167 4.512405 2.347948 1.423729 2.660429 0.000000 3.090911 3.644181 5.091902 5.316427 5.414927 3.531520 2.736882 3.638508 6.200539 7.136627 6.368347 6.306422 4.882941 5.235309 5.712345 5.064763 3.595484 2.670867 4.311220 4.427409 4.149856 4.760439 5.408754 4.666361 4.064105 4.807911 2.708742 2.082342 2.757868 1.099827 0.000000 4.653438 5.356454 6.785099 6.887909 7.159181 5.316468 4.454956 5.403852 7.867297 8.811768 8.068917 7.850841 6.618861 6.890941 7.489409 6.722312 5.070493 4.012001 5.639177 5.798771 5.515942 5.864575 6.857664 4.598529 4.370740 5.316998 3.227138 2.021247 3.719099 1.095108 1.796238 0.000000 4.778494 5.096767 6.574769 6.954925 6.812100 4.567831 3.566759 4.666431 7.564186 8.548685 7.530391 7.698220 5.633587 5.929468 6.588064 5.490261 4.991017 4.100759 5.838556 5.422342 4.830686 5.680523 6.416120 4.715840 4.019154 4.704242 2.619829 2.081705 2.587910 1.098894 1.794674 1.801934 0.000000 6.259590 6.133635 7.405768 7.557550 8.213147 6.430229 5.579785 7.138926 7.820622 8.860809 7.928527 7.321522 7.291788 6.944115 8.246652 7.633242 4.927216 4.091576 5.251858 4.840186 4.758003 4.163581 5.843567 1.092430 2.114415 3.097444 2.745338 2.462634 3.946406 3.802030 4.352159 3.972106 4.475460 0.000000 7.296613 6.773466 7.897126 8.172278 8.771007 7.015858 6.232746 7.902860 7.961207 9.000291 7.914538 7.347969 7.538730 6.937316 8.484744 7.888672 5.420998 4.891181 5.729802 4.812437 4.714457 3.927850 5.613359 1.092466 2.115169 2.475420 3.485865 3.855490 4.484376 5.278304 5.738454 5.667644 5.785251 1.872625 0.000000 1.215772 2.356389 3.528379 3.611068 3.700083 2.632658 2.521592 2.425491 4.896167 5.657995 5.265361 5.190318 4.151789 4.739749 4.653413 4.589862 3.000419 2.540730 3.518543 4.276135 4.310004 4.892706 4.997824 6.050081 5.414678 5.985132 4.215623 3.900379 3.986196 3.139172 2.041982 3.608713 3.680970 5.815787 7.029562 0.000000 1.217951 2.349053 2.809463 2.261644 3.310412 3.569477 3.863628 3.601063 4.098581 4.664562 4.860688 4.172200 4.886100 5.281429 5.099388 5.678768 2.756949 2.710017 2.539180 4.277040 4.813796 4.753877 4.775493 6.567031 6.191288 6.740349 5.378082 5.091821 5.379681 4.737890 3.741592 5.035024 5.525619 6.306734 7.375984 2.121170 0.000000 C10H23BNO2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.9235 AuxInfo=1/0/N:9,13,20,3,6,17,1,2;24,30,25,27,29,28/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nBN4CHHCHHCHHHCHHHCHHCHHHC3C3HC3OO1CHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s3;s9;s9;s9;s6;s13;s13;s13;s2;s17;s17;s17;s20;s20;s20;;s24;s25;s25;s27;s27;s28;s30;s30;s30;s24;s24;s1;s1;/rC:1.5362,1.8288,-1.3803;1.8124,.5098,-.4596;3.2417,.1482,-.727;3.3998,.3558,-1.7937;3.8443,.8892,-.1834;1.5623,.9407,.9565;.4711,.9792,1.0795;1.9258,1.9773,1.0027;3.7159,-1.268,-.4261;4.7906,-1.3143,-.656;3.589,-1.5665,.6217;3.2198,-2.0127,-1.0644;2.194,.1405,2.0857;1.8876,-.9127,2.1071;3.2925,.1865,2.0668;1.8681,.594,3.033;.8406,-.5318,-.9316;-.0904,.0146,-1.1391;1.2136,-.8719,-1.9082;.5265,-1.7144,-.0237;.0452,-1.3889,.9081;-.1946,-2.3556,-.5528;1.401,-2.3297,.2203;-3.7432,-1.766,-.7644;-3.0091,-1.3966,.2856;-2.7186,-2.1039,1.0661;-2.4991,-.0172,.5028;-2.9264,.8499,-.4092;-1.7599,.2765,1.4143;-2.4708,2.1933,-.2883;-1.3883,2.2521,-.4738;-3.0102,2.7647,-1.051;-2.6916,2.587,.7136;-4.0222,-1.0455,-1.5367;-4.0838,-2.7977,-.8788;.5843,2.4575,-.9602;1.6358,1.5454,-2.5606; 0.9923388 0.3529119 0.3270102 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= 844 844 844 844 844 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -624.604548151115 -624.683124445310 -0.078576294195 -624.926610427591 -0.243485982281 -624.927218132337 -0.000607704746 -624.927272318941 -0.000054186605 -624.927283695681 -0.000011376739 -624.927284470972 -0.000000775291 -624.927284733811 -0.000000262840 -624.927284781084 -0.000000047272 -624.927284794988 -0.000000013904 -624.927284796189 -0.000000001202 -624.927284796310 -0.000000000121 -624.927284796348 -0.000000000038 -624.927284796331 0.000000000017 -624.927284796 14 0.7529 6.213736943719e+02 -3.393984900914e+03 1.177183535211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571403904 LenY= 1570682254 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. 0.7529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 B N C H H C H H C H H H C H H H C H H C H H H C C H C O O C H H H H H H H 11 14 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 13 1 13 17 17 13 1 1 1 1 1 1 1 0.13472 -0.01070 0.02732 0.00042 0.00061 0.01165 -0.00010 -0.00060 0.00638 -0.00013 -0.00003 0.00002 -0.00076 0.00035 0.00022 -0.00001 0.04318 0.00099 -0.00012 0.01334 -0.00011 0.00010 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00262 -0.00017 -0.00004 0.00003 0.00000 0.00000 -0.00506 -0.00480 193.23677 -3.45737 30.71664 1.85522 2.74229 13.10208 -0.45829 -2.66056 7.16768 -0.59206 -0.14910 0.07127 -0.85020 1.56531 0.99297 -0.06430 48.54099 4.42911 -0.53117 14.99159 -0.47429 0.43223 -0.12215 0.00009 0.00704 0.00179 0.00949 0.02223 0.01893 2.94231 -0.75716 -0.17002 0.12060 0.00121 0.00022 -22.61650 -21.45868 68.95168 -1.23367 10.96046 0.66199 0.97852 4.67515 -0.16353 -0.94935 2.55761 -0.21126 -0.05320 0.02543 -0.30337 0.55854 0.35432 -0.02294 17.32063 1.58041 -0.18953 5.34937 -0.16924 0.15423 -0.04359 0.00003 0.00251 0.00064 0.00338 0.00793 0.00676 1.04989 -0.27017 -0.06067 0.04303 0.00043 0.00008 -8.07013 -7.65699 64.45685 -1.15325 10.24597 0.61884 0.91473 4.37038 -0.15287 -0.88747 2.39088 -0.19749 -0.04973 0.02377 -0.28359 0.52213 0.33122 -0.02145 16.19153 1.47739 -0.17718 5.00066 -0.15820 0.14418 -0.04074 0.00003 0.00235 0.00060 0.00316 0.00742 0.00631 0.98145 -0.25256 -0.05671 0.04023 0.00040 0.00007 -7.54405 -7.15785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 0.213411 0.001676 -0.003062 -0.000436 0.004029 -0.007334 -0.000774 -0.012028 -0.003296 0.000970 -0.001162 -0.001137 -0.002204 -0.001505 -0.001297 -0.001536 -0.009566 0.003941 -0.005004 -0.008546 -0.001393 -0.000715 -0.000808 0.000544 0.000638 0.000283 0.001309 0.001973 0.000712 0.006267 0.007634 0.002377 0.001542 0.000741 0.000298 0.030479 -0.007188 -0.034510 0.003865 0.011670 0.006628 0.000605 0.006587 -0.003033 -0.005127 0.009109 0.000988 0.001477 0.003027 -0.000291 0.000357 -0.000648 -0.001032 0.023816 0.004684 0.007838 0.010871 0.000532 0.002172 0.002410 -0.000045 -0.000096 0.000046 -0.000702 -0.001089 -0.000958 -0.003478 -0.004339 -0.001166 -0.001188 -0.000203 0.000051 -0.002719 -0.023471 -0.178901 -0.005541 -0.008608 -0.006192 -0.004634 0.000747 0.003806 0.017154 -0.005813 -0.001958 -0.000315 -0.001890 0.002495 0.001148 0.001945 0.002568 -0.014251 -0.008625 -0.002834 -0.002325 0.000861 -0.001457 -0.001602 -0.000499 -0.000543 -0.000330 -0.000607 -0.000884 0.000246 -0.002789 -0.003295 -0.001211 -0.000354 -0.000538 -0.000348 -0.027760 0.030659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 0.281500 0.008065 -0.009526 -0.011009 -0.007077 0.014236 0.001954 0.003148 -0.006263 -0.002453 -0.001527 -0.001395 -0.000124 0.000017 -0.000929 0.000099 0.004372 0.006305 0.000772 0.004957 0.001469 0.002233 -0.000310 0.000678 0.000819 0.000672 0.000991 0.000667 0.000897 -0.000187 -0.001823 -0.000830 -0.000434 0.000637 0.000500 -0.009153 0.017931 0.123506 -0.004036 0.002817 -0.003801 0.008090 -0.005718 -0.004739 -0.002287 0.001396 0.000201 0.000699 0.000360 0.000321 0.000211 0.001687 0.000033 0.000973 0.000862 -0.000580 -0.003128 -0.001873 0.000337 0.000225 -0.000085 -0.000434 -0.000439 -0.001224 -0.000435 -0.001746 -0.002555 -0.003973 -0.000099 -0.001327 0.000058 -0.000036 -0.009997 -0.001876 0.085168 0.002695 -0.002019 0.004155 -0.004119 -0.013109 -0.003724 -0.004548 -0.003512 -0.000455 -0.001873 0.000143 -0.002968 -0.002135 -0.002279 -0.001350 -0.000064 -0.003969 0.003788 -0.011839 -0.001974 -0.000540 -0.001928 -0.000074 -0.000300 -0.000370 -0.000460 -0.000148 -0.000734 0.000041 0.000767 -0.000086 0.000385 0.000021 -0.000037 0.020896 0.018962 -0.3284 0.7554 -0.5671 -0.4812 0.3828 0.7886 0.8128 0.5319 0.2378 -0.2208 -0.2129 0.4338 -37.809 -36.456 74.264 -13.491 -13.008 26.499 -12.612 -12.16 24.772 1 B 11 0.541 -0.4446 0.714 -0.513 0.4983 0.699 0.6665 0.7444 -0.0415 -0.0103 -7.0E-4 0.0109 -0.396 -0.025 0.422 -0.141 -0.009 0.15 -0.132 -0.008 0.141 2 N 14 -0.5513 -0.1654 0.8177 0.7059 0.4299 0.5629 -0.4446 0.8876 -0.1202 -0.0101 -0.0066 0.0167 -1.355 -0.888 2.243 -0.484 -0.317 0.8 -0.452 -0.296 0.748 3 C 13 0.7814 0.4387 0.4438 -0.239 -0.4465 0.8623 -0.5764 0.7798 0.244 -0.0088 -0.0073 0.0161 -4.682 -3.889 8.572 -1.671 -1.388 3.059 -1.562 -1.297 2.859 4 H 1 -0.5198 -0.0159 0.8541 0.4407 0.8515 0.2841 0.7319 -0.524 0.4356 -0.0095 -0.0044 0.0139 -5.059 -2.364 7.423 -1.805 -0.844 2.649 -1.687 -0.789 2.476 5 H 1 0.788 -0.5876 -0.1841 0.4415 0.3307 0.8341 0.4292 0.7385 -0.5199 -0.0166 -0.0075 0.0241 -2.229 -1.003 3.232 -0.795 -0.358 1.153 -0.744 -0.335 1.078 6 C 13 0.0889 0.8928 0.4415 0.8668 -0.2877 0.4073 -0.4907 -0.3465 0.7995 -0.0047 -0.0036 0.0083 -2.497 -1.947 4.443 -0.891 -0.695 1.586 -0.833 -0.649 1.482 7 H 1 0.9357 -0.3525 0.0176 0.3401 0.9138 0.2221 -0.0944 -0.2018 0.9749 -0.0133 -0.0051 0.0183 -7.073 -2.7 9.773 -2.524 -0.963 3.487 -2.359 -0.901 3.26 8 H 1 0.0052 0.2202 0.9754 0.9265 0.3661 -0.0876 -0.3764 0.9042 -0.2021 -0.0066 -0.0059 0.0125 -0.885 -0.792 1.678 -0.316 -0.283 0.599 -0.295 -0.264 0.56 9 C 13 0.1515 0.2647 0.9524 0.6968 0.6548 -0.2928 -0.7011 0.708 -0.0852 -0.0021 -0.0014 0.0035 -1.095 -0.757 1.853 -0.391 -0.27 0.661 -0.365 -0.253 0.618 10 H 1 0.8315 0.5051 0.2312 -0.4302 0.3222 0.8433 -0.3514 0.8007 -0.4852 -0.0019 -0.0014 0.0033 -1.011 -0.74 1.751 -0.361 -0.264 0.625 -0.337 -0.247 0.584 11 H 1 -0.5261 -0.1649 0.8343 0.7993 0.2391 0.5513 -0.2904 0.9569 0.006 -0.0021 -0.0013 0.0035 -1.145 -0.697 1.841 -0.408 -0.249 0.657 -0.382 -0.232 0.614 12 H 1 0.8093 -0.4725 -0.3489 0.5851 0.7002 0.409 0.051 -0.5352 0.8432 -0.0023 -0.0021 0.0044 -0.305 -0.286 0.59 -0.109 -0.102 0.211 -0.102 -0.095 0.197 13 C 13 0.8045 -0.439 -0.4001 0.593 0.6324 0.4984 0.0343 -0.6382 0.7691 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5.21501 5.23193 5.24743 5.25487 5.27556 5.28948 5.29564 5.29601 5.33103 5.35431 5.36912 5.37840 5.38919 5.39836 5.40349 5.41557 5.42428 5.42890 5.43923 5.44074 5.45101 5.45424 5.47030 5.48638 5.49050 5.49427 5.50462 5.50707 5.52073 5.53520 5.55550 5.56538 5.57002 5.58065 5.58479 5.58528 5.60055 5.61100 5.62372 5.63867 5.64840 5.66127 5.68628 5.68944 5.70944 5.71782 5.72786 5.75503 5.76050 5.76200 5.77312 5.78371 5.79705 5.83540 5.84851 5.87698 5.88064 5.89574 5.91195 5.92835 5.94201 5.95307 6.05414 6.06904 6.16298 6.18118 6.21010 6.23808 6.31513 6.32928 6.39317 6.49480 6.53192 6.56362 6.67908 6.82542 6.84720 6.95191 7.06232 7.08260 7.19339 7.29152 7.53029 7.58532 15.43069 23.00736 23.41048 23.52753 23.56420 23.65590 23.67880 23.71683 23.74374 23.77992 23.83639 33.08031 44.10840 44.40856 2-A. -1.0769 -4.3586 1.1093 4.6247 -80.1459 -93.2041 -96.6770 -6.0149 8.1398 7.7027 9.8631 -3.1951 -6.6680 -6.0149 8.1398 7.7027 -20.4975 -34.3486 21.5440 -52.3649 -26.0147 -1.8190 -12.3848 -16.0091 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-NODO02 CECILIA 2024-06-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-624.9272848 S2=0.752877 S2-1=0. S2A=0.750006 RMSD=4.167e-09 Dipole=0.3545904,1.753038,-0.3341763 Quadrupole=4.6829814,-3.4281298,-1.2548517,-4.2210652,7.9527506,5.720286 PG=C01 [X(C10H23B1N1O2)] 0 -2.0626378897 -1.7626747472 0.1732234473 0 -0.9694637007 -0.5609160359 0.0166487202 0 -0.263996476 -0.5101505702 1.3376564528 0 -1.0376500386 -0.7172345509 2.0890079169 0 0.4088797871 -1.3788596215 1.3507844852 0 -0.0765596883 -0.9667060993 -1.1198029981 0 -0.641767988 -0.7714124628 -2.041588217 0 0.0166522016 -2.0582683947 -1.0274092936 0 0.4774008289 0.7608408985 1.7327068422 0 0.9500733284 0.5797108941 2.7092853542 0 1.2691513387 1.0504374392 1.0310148412 0 -0.2052532239 1.612737118 1.8606895024 0 1.3129796567 -0.3540670202 -1.2114956276 0 1.3096098088 0.7394803889 -1.2993564308 0 1.950965262 -0.6362707546 -0.3615493488 0 1.7892802194 -0.7523802429 -2.1190828702 0 -1.7612326496 0.6790781562 -0.2789608198 0 -2.5684192921 0.3533191111 -0.9503133627 0 -2.2498437106 0.9574502023 0.6656564697 0 -1.0540133342 1.875916071 -0.9026699582 0 -0.6633517621 1.6365619187 -1.9006489558 0 -1.802282001 2.6725089089 -1.0312334673 0 -0.2414539855 2.2802211418 -0.2869204537 0 -4.1922519512 2.8715064757 -3.7207979454 0 -2.9853616341 2.3228599891 -3.8635525683 0 -2.0888260487 2.9284422461 -4.0157976251 0 -2.7234711547 0.8602076631 -3.8169171433 0 -3.8302720554 0.131978081 -3.712946328 0 -1.6104266764 0.3881017179 -3.8583221462 0 -3.6708576303 -1.2810650774 -3.6429377624 0 -3.1750977115 -1.5676766988 -2.703951715 0 -4.681977675 -1.7006167202 -3.6725134099 0 -3.0793418937 -1.6453662612 -4.4943841083 0 -5.0776015027 2.2503253511 -3.5668692605 0 -4.3259774609 3.9552478751 -3.7540162664 0 -2.4031295145 -2.1817969199 -0.9160441274 0 -2.8840792123 -1.47482099 1.0251497575