Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 83 84 416 (5D, 7F) def2SVP 114 114 C1[X(C17H16BN4O2)] C1[X(C17H16BN4O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 303.0185 0 2 AuxInfo=1/0/N:9,16,8,17,10,15,33,34,5,4,1,6,7,32,3,11,18,39,37,2;22,28,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3/rA:40nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:-1.906,.8405,-1.247;-3.0265,1.2582,-1.5971;.8225,-.1741,-.4674;-.8156,1.7692,-.9133;-1.6417,-.5978,-1.1033;-.3706,-1.1217,-.7148;.4858,1.3324,-.52;-2.7099,-1.4893,-1.3272;-2.5209,-2.8398,-1.1342;-1.243,-3.2748,-.7147;-.2235,-2.471,-.5186;-3.6684,-1.0652,-1.6365;-3.3256,-3.5623,-1.2912;-1.0682,-4.3445,-.5348;1.1312,3.5339,-.1605;-.1162,4.0486,-.5768;-1.0918,3.1506,-.949;1.4242,2.254,-.1337;-2.091,3.4613,-1.2637;1.919,4.2257,.168;-.2931,5.1269,-.5846;.2348,.9183,3.2189;.8953,1.588,2.6666;.468,.6539,4.2529;-.8279,.4095,2.5943;-1.0468,.665,1.5505;-1.7115,-.4229,3.1856;-2.5317,-1.1409,2.2952;-1.9464,-1.8556,1.6922;-3.2646,-1.6927,2.8991;-3.0678,-.4687,1.6022;2.2437,-.7062,.0023;4.5059,-.765,-.1508;4.064,-2.0355,-.2504;5.5325,-.4038,-.1084;4.6454,-2.9547,-.3086;2.6822,-2.0065,-.511;2.0848,-2.7718,-.2192;3.4154,.1015,-.3454;3.4037,1.0226,.0779; /usr/local/CompChem/Gaussian/g16/g16 Output=18_adduct_OMe_neutro.log chk=18_adduct_OMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 1 1 1 0 0 0 1 1 2 1 2 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 28 28 28 32 32 33 33 33 34 34 37 39 2 4 5 6 7 32 7 17 26 6 8 11 18 26 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 37 39 34 35 39 36 37 38 40 1.246 1.4707 1.4695 1.5436 1.5445 1.5886 1.4281 1.4092 2.7098 1.4286 1.4092 1.3714 1.3708 2.6611 1.3773 1.0928 1.4136 1.0928 1.3129 1.0988 1.4121 1.3133 1.0987 1.3772 1.0927 1.0926 1.0908 1.0924 1.3335 1.0967 1.3503 1.4075 1.1032 1.0984 1.1043 1.4651 1.465 1.3488 1.0891 1.4064 1.0891 1.4065 1.0138 1.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 4 6 6 7 1 1 1 7 17 1 1 6 3 3 5 3 3 3 4 18 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 23 23 24 22 22 26 4 7 25 27 27 27 29 29 30 3 3 37 34 34 35 33 33 36 32 32 34 32 32 33 1 1 1 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 25 25 25 26 26 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 37 37 37 39 39 39 4 5 5 7 32 32 7 17 26 17 26 6 8 8 5 11 11 4 18 26 18 26 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 24 25 25 26 27 27 25 25 28 29 30 31 30 31 31 37 39 39 35 39 39 36 37 37 34 38 38 33 40 40 121.2507 121.1568 117.5524 115.1406 122.2259 122.1262 123.0243 117.9045 83.4385 119.044 113.94 123.0626 117.8574 119.0577 120.4097 119.878 119.6775 120.4258 119.797 81.6289 119.7216 110.0951 119.6028 117.671 122.7198 117.8631 121.8091 120.3269 123.913 119.4697 116.6173 119.844 123.9372 119.475 116.5876 117.8916 120.3201 121.7824 119.568 117.7229 122.704 119.7854 119.9042 118.6598 121.4095 121.0612 123.4754 115.455 160.6124 133.1616 114.756 111.5385 107.2903 111.6736 109.2168 107.9996 109.0795 117.4816 117.4307 99.6008 128.6142 108.4287 122.1345 128.6116 108.4263 122.1334 104.3277 113.1274 120.6699 104.3367 113.1164 120.7275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2 2 2 5 5 5 2 2 4 4 7 7 32 32 6 6 6 32 32 32 6 6 7 7 1 1 17 17 1 1 7 7 26 26 1 17 1 1 8 8 1 1 6 6 3 5 3 4 26 3 18 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 23 23 24 24 22 22 27 27 22 26 25 25 25 3 3 39 39 3 3 37 37 35 35 39 39 34 34 35 35 33 33 36 36 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 25 25 25 25 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 32 32 32 32 7 7 7 7 17 17 17 17 17 17 26 26 6 6 6 6 8 8 8 8 11 11 18 18 18 26 26 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 26 26 26 26 27 27 28 28 28 37 37 37 37 39 39 39 39 34 34 34 34 39 39 39 39 37 37 37 37 7 17 26 7 17 26 6 8 6 8 5 11 5 11 4 18 26 4 18 26 37 39 37 39 3 18 3 18 16 19 16 19 16 19 25 25 3 11 3 11 9 12 9 12 10 10 15 15 15 25 25 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 26 27 26 27 4 7 4 7 28 28 29 30 31 34 38 34 38 33 40 33 40 36 37 36 37 32 40 32 40 32 38 32 38 -179.4019 2.5173 116.1756 2.8741 -175.2067 -61.5484 179.4939 -2.2451 -2.7799 175.4812 6.38 -171.4686 178.3668 0.5183 -6.2915 170.9906 62.574 -178.2872 -1.0052 -109.4217 34.8701 153.6724 -153.6995 -34.8972 1.8363 -175.4478 179.8963 2.6122 176.699 -2.5049 -1.4605 179.3356 81.3259 -97.878 169.8153 -72.516 -2.021 175.8318 179.7378 -2.4093 -176.6207 2.48 1.7121 -179.1873 179.2281 1.3637 -179.0312 -1.7299 -87.2628 73.6138 -45.1372 -0.0373 179.614 -179.0905 0.5607 -1.0879 178.871 179.2555 -0.7856 0.4008 -179.5592 1.4642 -179.4072 -178.3536 0.775 -0.3227 179.5 -0.4859 178.6766 -179.601 -0.4385 -0.7808 -179.6791 -178.9046 2.1971 1.4767 29.629 -179.541 -151.3888 -162.9866 18.0586 66.1948 -174.2371 -54.7583 164.0457 -62.9886 36.1205 169.0862 -164.0729 62.8863 -36.1137 -169.1545 -0.0223 -169.6166 169.6104 0.016 23.63 152.1889 -165.9284 -37.3695 -23.6534 -152.1731 165.9404 37.4208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 440 A 416 A 712 440 1974.4946556671 40 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 39 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00140 0.00199 0.00341 0.00609 0.00705 0.00888 0.00938 0.01094 0.01265 0.01459 0.01543 0.01608 0.01731 0.01831 0.01984 0.02058 0.02095 0.02113 0.02123 0.02148 0.02187 0.02198 0.02227 0.02246 0.02301 0.02326 0.02377 0.02453 0.02504 0.02598 0.02969 0.03168 0.03784 0.04620 0.05650 0.05778 0.08204 0.10178 0.10585 0.14719 0.15607 0.15966 0.15987 0.15998 0.16000 0.16000 0.16003 0.16008 0.16018 0.16020 0.16032 0.16051 0.16083 0.16113 0.18522 0.18998 0.19966 0.21185 0.22097 0.22353 0.22469 0.22685 0.22864 0.23459 0.24755 0.24936 0.25064 0.25220 0.25664 0.27580 0.28416 0.29580 0.31614 0.33220 0.33815 0.33825 0.33845 0.33866 0.33926 0.34485 0.34490 0.34501 0.34513 0.34535 0.34753 0.34883 0.34909 0.35004 0.35194 0.35833 0.37074 0.38609 0.40538 0.41447 0.42169 0.42719 0.43005 0.43444 0.43689 0.44526 0.45444 0.46947 0.47300 0.48592 0.49709 0.50647 0.55659 0.56350 0.58843 0.60911 0.61412 0.62484 0.84815 -1.43755301e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.31553 2.81383 2.81362 2.89113 2.89302 2.90773 2.67887 2.64785 5.59514 2.67996 2.64700 2.58438 2.58320 5.38355 2.61720 2.06433 2.65556 2.06193 2.49693 2.07159 2.65401 2.49763 2.07151 2.61660 2.06186 2.06416 2.06038 2.06340 2.52189 2.07622 2.54144 2.65761 2.08390 2.07354 2.08703 2.53974 2.53957 2.58130 2.05069 2.59566 2.05070 2.59580 1.94576 1.94649 2.10714 2.10559 2.07035 2.07267 2.10353 2.10316 2.13201 2.07312 1.47249 2.07794 2.00044 2.13234 2.07259 2.07817 2.07929 2.09551 2.10795 2.07962 2.09450 1.36513 2.10853 1.91697 2.07954 2.06916 2.13447 2.06438 2.12219 2.09661 2.16063 2.08858 2.03396 2.07563 2.16083 2.08869 2.03366 2.06467 2.09650 2.12198 2.07913 2.06986 2.13419 2.07511 2.08844 2.07732 2.11741 2.11506 2.15211 2.01570 2.60052 2.10921 2.02630 1.94418 1.87386 1.94887 1.90333 1.89300 1.89974 2.21389 2.21204 1.85625 2.27634 1.86083 2.14601 2.27647 1.86083 2.14588 1.92335 2.04936 2.30995 1.92346 2.04763 2.31120 3.13719 0.01192 2.01989 0.01107 -3.11419 -1.10622 -3.13943 -0.01243 -0.01331 3.11370 0.00663 -3.10355 3.05477 -0.05541 -0.00873 3.09787 1.24352 -3.05689 0.04972 -1.80464 0.01262 -3.07426 3.05911 -0.02776 -0.00019 -3.10650 3.12503 0.01872 3.11891 -0.01777 -0.00687 3.13963 1.41924 -1.71744 2.17212 -2.03165 0.00443 3.11438 -3.12253 -0.01258 -3.12149 0.01513 0.00597 -3.14059 3.12137 0.01171 -3.12211 -0.01610 -1.59373 0.97692 -1.08070 0.00104 3.14109 -3.13539 0.00466 -0.00199 3.13475 3.14113 -0.00532 -0.00445 -3.14133 0.00979 -3.13969 -3.12860 0.00511 0.00178 3.14026 -0.00669 3.12981 -3.14028 -0.00379 0.00702 -3.10652 -3.13958 0.03006 0.79384 0.77285 -2.37372 -2.39472 -2.85709 0.31109 1.26897 -2.93152 -0.85048 -3.08662 0.02438 0.00928 3.12028 3.08622 -0.01574 -0.00974 -3.11171 -0.00020 -3.14042 3.13951 -0.00071 0.00654 3.10044 -3.13676 -0.04286 -0.00535 -3.11020 3.13749 0.03265 -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 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0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00029 0.00024 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00004 0.00004 -0.00001 0.00005 -0.00004 0.00015 0.00012 -0.00000 0.00022 0.00019 0.00007 -0.00006 -0.00004 -0.00013 -0.00011 0.00002 0.00005 0.00006 0.00009 0.00007 0.00002 -0.00007 0.00002 -0.00002 -0.00011 -0.00003 -0.00005 0.00001 -0.00001 -0.00019 -0.00014 -0.00016 -0.00011 0.00008 0.00006 0.00005 0.00003 0.00008 0.00006 0.00006 0.00006 0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00013 0.00008 0.00022 0.00006 0.00004 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00006 -0.00006 -0.00006 -0.00005 0.00000 0.00000 0.00003 0.00006 0.00003 0.00005 0.00003 0.00002 0.00001 -0.00000 -0.00029 -0.00023 -0.00028 -0.00022 0.00003 0.00002 -0.00037 -0.00035 -0.00037 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00003 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 2.31553 2.81383 2.81362 2.89112 2.89301 2.90773 2.67887 2.64786 5.59449 2.67996 2.64700 2.58439 2.58319 5.38321 2.61719 2.06433 2.65557 2.06193 2.49692 2.07159 2.65402 2.49762 2.07151 2.61659 2.06186 2.06416 2.06038 2.06340 2.52189 2.07622 2.54144 2.65761 2.08390 2.07354 2.08704 2.53974 2.53956 2.58129 2.05069 2.59567 2.05070 2.59580 1.94577 1.94647 2.10714 2.10560 2.07034 2.07268 2.10353 2.10315 2.13203 2.07311 1.47256 2.07793 2.00029 2.13233 2.07259 2.07818 2.07930 2.09551 2.10795 2.07959 2.09451 1.36517 2.10854 1.91703 2.07954 2.06915 2.13448 2.06438 2.12220 2.09660 2.16064 2.08858 2.03396 2.07562 2.16083 2.08868 2.03367 2.06467 2.09649 2.12200 2.07913 2.06985 2.13419 2.07510 2.08843 2.07733 2.11742 2.11506 2.15212 2.01570 2.60081 2.10946 2.02627 1.94419 1.87386 1.94886 1.90334 1.89300 1.89974 2.21388 2.21204 1.85626 2.27636 1.86083 2.14599 2.27648 1.86083 2.14587 1.92334 2.04933 2.30999 1.92346 2.04769 2.31116 3.13734 0.01204 2.01989 0.01130 -3.11400 -1.10616 -3.13950 -0.01247 -0.01344 3.11358 0.00665 -3.10350 3.05483 -0.05532 -0.00867 3.09789 1.24345 -3.05686 0.04970 -1.80475 0.01258 -3.07431 3.05912 -0.02777 -0.00038 -3.10665 3.12488 0.01861 3.11899 -0.01771 -0.00682 3.13966 1.41933 -1.71738 2.17218 -2.03158 0.00445 3.11437 -3.12253 -0.01261 -3.12148 0.01514 0.00600 -3.14057 3.12135 0.01173 -3.12198 -0.01601 -1.59351 0.97698 -1.08066 0.00103 3.14107 -3.13539 0.00465 -0.00200 3.13474 3.14112 -0.00532 -0.00444 -3.14132 0.00972 -3.13974 -3.12866 0.00506 0.00178 3.14026 -0.00666 3.12986 -3.14026 -0.00374 0.00705 -3.10650 -3.13957 0.03006 0.79356 0.77262 -2.37400 -2.39494 -2.85706 0.31111 1.26860 -2.93187 -0.85085 -3.08664 0.02435 0.00927 3.12027 3.08624 -0.01574 -0.00973 -3.11172 -0.00019 -3.14043 3.13953 -0.00071 0.00654 3.10046 -3.13675 -0.04283 -0.00535 -3.11018 3.13748 0.03264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001025 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.853202e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 28 28 28 32 32 33 33 33 34 34 37 39 2 4 5 6 7 32 7 17 26 6 8 11 18 26 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 37 39 34 35 39 36 37 38 40 1.2253 1.489 1.4889 1.5299 1.5309 1.5387 1.4176 1.4012 2.9608 1.4182 1.4007 1.3676 1.367 2.8489 1.385 1.0924 1.4053 1.0911 1.3213 1.0962 1.4044 1.3217 1.0962 1.3846 1.0911 1.0923 1.0903 1.0919 1.3345 1.0987 1.3449 1.4063 1.1028 1.0973 1.1044 1.344 1.3439 1.366 1.0852 1.3736 1.0852 1.3736 1.0297 1.03 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 4 6 6 7 1 1 1 7 17 1 1 6 3 3 5 3 3 3 4 18 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 23 23 24 22 22 26 4 7 25 27 27 27 29 29 30 3 3 37 34 34 35 33 33 36 32 32 34 32 32 33 1 1 1 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 25 25 25 26 26 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 37 37 37 39 39 39 4 5 5 7 32 32 7 17 26 17 26 6 8 8 5 11 11 4 18 26 18 26 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 24 25 25 26 27 27 25 25 28 29 30 31 30 31 31 37 39 39 35 39 39 36 37 37 34 38 38 33 40 40 120.73 120.6417 118.6223 118.7555 120.5232 120.502 122.1553 118.7811 84.3674 119.0571 114.6166 122.1738 118.7504 119.0706 119.1346 120.0639 120.7766 119.1532 120.0058 78.2162 120.8101 109.8342 119.1489 118.5543 122.2961 118.2804 121.5927 120.1269 123.7952 119.6669 116.5374 118.9246 123.8064 119.673 116.5204 118.2969 120.1207 121.5808 119.1252 118.5941 122.28 118.8948 119.6585 119.0219 121.3189 121.184 123.3071 115.4911 148.9987 120.849 116.0985 111.3934 107.3644 111.6619 109.0526 108.4611 108.8472 126.8464 126.7408 106.3555 130.4248 106.6176 122.9575 130.4322 106.6179 122.9499 110.1996 117.4199 132.3503 110.2063 117.3208 132.4221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2 2 2 5 5 5 2 2 4 4 7 7 32 32 6 6 6 32 32 32 6 6 7 7 1 1 17 17 1 1 7 7 26 26 1 17 1 1 8 8 1 1 6 6 3 5 3 4 26 3 18 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 23 23 24 24 22 22 27 27 22 26 25 25 25 3 3 39 39 3 3 37 37 35 35 39 39 34 34 35 35 33 33 36 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 25 25 25 25 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 32 32 32 32 7 7 7 7 17 17 17 17 17 17 26 26 6 6 6 6 8 8 8 8 11 11 18 18 18 26 26 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 26 26 26 26 27 27 28 28 28 37 37 37 37 39 39 39 39 34 34 34 34 39 39 39 39 37 37 37 7 17 26 7 17 26 6 8 6 8 5 11 5 11 4 18 26 4 18 26 37 39 37 39 3 18 3 18 16 19 16 19 16 19 25 25 3 11 3 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0.3749 177.6421 -179.7229 -2.4558 -0.3068 -178.2011 179.7649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0332082418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.0185 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4.457423 4.566987 4.927518 4.814402 4.849505 7.664912 7.692914 6.855402 6.905569 7.115139 8.504817 8.545595 4.377318 5.307180 4.609478 3.230665 3.505056 2.025564 1.097271 1.791661 0.000000 3.693400 4.042127 4.405942 4.327420 3.371498 3.756941 4.654387 3.521332 3.998030 4.289115 4.204922 3.807856 4.592859 5.038482 6.258982 6.093263 5.167229 5.657873 5.348866 7.173641 6.911389 3.911888 4.570659 4.545483 2.581454 2.283782 2.084270 1.104410 1.790836 1.790722 0.000000 4.492864 5.717788 1.538707 3.946671 3.946398 2.664489 2.665074 5.092321 5.251571 4.320856 3.000686 6.052916 6.300961 4.893468 4.320174 5.251081 5.092795 2.999531 6.053787 4.892077 6.300320 3.543506 3.400127 4.024415 3.740879 3.773852 4.536512 4.976196 4.418999 5.928123 5.344170 0.000000 6.643432 7.861637 3.722470 5.879055 6.170400 4.865841 4.479689 7.285142 7.307589 6.205104 4.937360 8.266044 8.306593 6.528188 5.341075 6.579446 6.801092 4.181285 7.849763 5.483630 7.499452 4.283744 4.037507 4.297450 5.039062 5.401332 5.808361 6.592283 6.160955 7.422139 7.123949 2.228870 0.000000 6.644292 7.862335 3.723060 6.170198 5.880980 4.481678 4.865420 6.803807 6.584211 5.346683 4.186654 7.851893 7.504836 5.491108 6.201000 7.304494 7.284247 4.933403 8.265940 6.522190 8.302904 4.564747 4.616417 4.504880 5.065793 5.487501 5.558282 6.175037 5.592601 6.905699 6.839516 2.228913 1.365963 0.000000 7.560757 8.766132 4.694518 6.673876 7.187565 5.915328 5.260203 8.338051 8.389531 7.287870 6.022300 9.301275 9.390319 7.588900 5.735456 7.063307 7.462797 4.722242 8.538136 5.672120 7.894553 4.848525 4.499135 4.739663 5.782916 6.195827 6.592966 7.492816 7.139663 8.301834 8.022554 3.257605 1.085177 2.228424 0.000000 7.562236 8.767347 4.695421 7.187669 6.676715 5.263029 5.915076 7.466806 7.069661 5.742698 4.728699 8.541624 7.901785 5.681742 7.283350 8.386213 8.337274 6.018148 9.301430 7.582149 9.386261 5.343924 5.514961 5.115937 5.830198 6.347729 6.139755 6.732516 6.116513 7.341491 7.503181 3.257634 2.228494 1.085182 2.773437 0.000000 5.404819 6.609085 2.579553 5.112320 4.541906 3.131108 3.933100 5.434174 5.242355 4.053178 2.840116 6.485964 6.193285 4.332637 5.659666 6.580468 6.342351 4.340579 7.253140 6.194515 7.636102 4.139430 4.266266 4.335481 4.305082 4.557589 4.769784 5.157952 4.465198 5.953157 5.749169 1.343972 2.196808 1.373640 3.263984 2.164728 0.000000 5.247281 6.395844 2.759288 5.245177 4.153769 2.761440 4.263501 4.825311 4.432021 3.151858 2.067686 5.909114 5.317374 3.326130 6.246108 7.008953 6.573154 4.935362 7.385553 6.899181 8.090826 4.535278 4.830089 4.750668 4.417562 4.627753 4.641589 4.777217 3.934293 5.492735 5.414285 2.034935 3.213215 2.202879 4.265686 2.661861 1.029650 0.000000 5.403289 6.607922 2.578291 4.539964 5.111180 3.932037 3.129214 6.341431 6.581221 5.661173 4.342327 7.251503 7.637184 6.197324 4.049527 5.239030 5.432062 2.836003 6.484238 4.328088 6.189719 3.636582 3.211703 3.990951 4.256159 4.393106 5.218841 5.916335 5.519605 6.863267 6.270282 1.343883 1.373564 2.196743 2.164733 3.263942 2.151624 3.111217 0.000000 5.242168 6.391351 2.755538 4.148235 5.240680 4.259651 2.756065 6.568818 7.006622 6.245058 4.934763 7.380199 8.088763 6.899673 3.145910 4.425892 4.819738 2.060668 5.903728 3.320399 5.311330 3.637551 2.932615 4.143026 4.321336 4.315119 5.460956 6.195701 5.918080 7.197369 6.395546 2.034123 2.203746 3.213596 2.663245 4.266192 3.110981 4.005521 1.030037 0.000000 C17H16BN4O2(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 0 0 0 303.0185 AuxInfo=1/0/N:9,16,8,17,10,15,33,34,5,4,1,6,7,32,3,11,18,39,37,2;22,28,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3/rA:40nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:-2.1674,1.1957,-.5241;-3.2819,1.6929,-.4136;.521,-.0086,-.7798;-.9441,2.0365,-.4069;-2.0084,-.266,-.7584;-.7347,-.8758,-.8886;.3596,1.4922,-.5244;-3.1565,-1.0649,-.8352;-3.0173,-2.4291,-1.029;-1.7197,-2.9569,-1.1397;-.6208,-2.2263,-1.0719;-4.1333,-.5862,-.7348;-3.8842,-3.0886,-1.0943;-1.583,-4.0346,-1.287;1.2995,3.5712,-.1298;.0441,4.1905,-.0159;-1.0891,3.4069,-.1532;1.4645,2.2824,-.3716;-2.0971,3.8186,-.0659;2.2116,4.168,-.0128;-.0222,5.2612,.1833;1.5823,.0097,2.6631;1.9674,.9241,2.2109;2.2601,-.6506,3.208;.2843,-.2756,2.5419;-.3954,.3894,1.9915;-.289,-1.3579,3.0975;-1.5555,-1.7118,2.599;-1.4826,-2.1482,1.5889;-1.9794,-2.4585,3.2821;-2.2343,-.8417,2.5559;1.9189,-.6511,-.8019;4.1251,-.9308,-.6535;3.5585,-2.1607,-.8327;5.1657,-.6458,-.5366;4.015,-3.1428,-.9007;2.2029,-1.959,-.9249;1.4111,-2.6077,-1.0367;3.0956,-.0217,-.6435;3.071,.9987,-.505; 0.2715165 0.2541290 0.1865635 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= 439 439 439 439 439 MxSgAt= 40 MxSgA2= 40. 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= 439 439 439 439 439 MxSgAt= 40 MxSgA2= 40. 1 0.7754 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 38 39 40 C O B C C C C C C C N H H H C C C N H H H C H H C H O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.01524 0.04253 0.05958 0.01410 0.01463 -0.02813 -0.02804 -0.01252 0.01418 -0.01230 0.01582 0.00061 -0.00112 0.00061 -0.01227 0.01394 -0.01225 0.01578 0.00060 0.00060 -0.00110 0.00222 -0.00005 -0.00013 0.00064 0.00021 -0.00022 0.00010 0.00001 0.00002 0.00002 -0.01519 0.00121 0.00118 -0.00054 -0.00054 0.08961 0.00065 0.08953 0.00064 -17.12952 -25.78084 85.46509 15.84952 16.44908 -31.62334 -31.52125 -14.07092 15.93934 -13.82411 5.11037 2.73100 -5.00863 2.70433 -13.79001 15.67608 -13.77169 5.09932 2.68458 2.69792 -4.90721 2.50086 -0.23255 -0.57202 0.72086 0.94465 0.13594 0.11473 0.05550 0.08301 0.07646 -17.08007 1.35881 1.33000 -2.43023 -2.42228 28.95201 2.89333 28.92720 2.85503 -6.11224 -9.19924 30.49607 5.65550 5.86944 -11.28399 -11.24757 -5.02086 5.68755 -4.93279 1.82351 0.97449 -1.78720 0.96497 -4.92062 5.59362 -4.91408 1.81956 0.95793 0.96268 -1.75101 0.89237 -0.08298 -0.20411 0.25722 0.33707 0.04851 0.04094 0.01981 0.02962 0.02728 -6.09459 0.48486 0.47458 -0.86717 -0.86433 10.33080 1.03241 10.32194 1.01875 -5.71379 -8.59956 28.50808 5.28683 5.48682 -10.54841 -10.51436 -4.69356 5.31679 -4.61123 1.70463 0.91096 -1.67070 0.90207 -4.59985 5.22898 -4.59374 1.70095 0.89548 0.89993 -1.63687 0.83420 -0.07757 -0.19080 0.24045 0.31510 0.04535 0.03827 0.01851 0.02769 0.02550 -5.69730 0.45325 0.44364 -0.81064 -0.80799 9.65735 0.96511 9.64907 0.95234 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 38 39 40 0.012993 -0.164823 -0.025220 -0.036248 -0.037839 0.010953 0.011230 0.015630 -0.028292 0.021754 -0.047861 -0.000762 0.001059 0.002603 0.013862 -0.026179 0.013258 -0.044849 -0.001957 -0.001019 -0.004820 -0.002010 -0.001638 -0.001186 0.000211 0.001028 0.000238 0.000354 0.000745 0.000263 0.000764 -0.067700 -0.012073 -0.013459 0.005504 0.000032 -0.176248 -0.001816 -0.173343 -0.012978 0.002914 -0.225379 -0.100884 -0.042744 -0.045878 0.019017 0.020796 0.023709 -0.037972 0.021255 -0.053497 0.003160 -0.000270 -0.001022 0.027070 -0.036093 0.024168 -0.051764 0.004303 0.002728 0.005968 0.003031 0.000028 -0.001082 -0.003501 -0.002579 -0.002107 -0.000765 -0.000799 -0.000504 -0.001073 -0.063883 -0.015874 -0.015680 -0.002800 0.002624 -0.173158 0.009350 -0.168632 0.018156 -0.015907 0.390201 0.126104 0.078992 0.083718 -0.029970 -0.032026 -0.039339 0.066265 -0.043009 0.101358 -0.002398 -0.000789 -0.001581 -0.040931 0.062273 -0.037425 0.096613 -0.002347 -0.001710 -0.001149 -0.001021 0.001610 0.002268 0.003291 0.001550 0.001869 0.000411 0.000055 0.000241 0.000309 0.131582 0.027948 0.029139 -0.002704 -0.002656 0.349407 -0.007534 0.341975 -0.005178 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 38 39 40 -0.005351 -0.007021 -0.018778 0.000202 -0.000723 0.001298 0.001433 0.003756 -0.001884 0.005373 -0.000115 0.002896 0.005659 0.002131 -0.004124 0.000739 0.000716 0.003065 0.001423 -0.002173 -0.001381 -0.007304 0.000038 -0.000513 0.000181 -0.002105 0.001115 0.000386 0.000978 0.000310 0.000175 0.002721 -0.002479 -0.004485 0.001973 -0.004628 -0.003974 0.015881 0.000011 0.001983 0.010725 -0.195216 -0.132840 -0.031111 -0.028083 0.024394 0.022471 0.017392 -0.033240 0.018746 -0.035713 0.000148 -0.000231 0.000861 0.022318 -0.039249 0.019838 -0.045776 0.000052 0.000106 -0.001669 -0.004435 -0.000890 -0.000209 -0.002133 -0.002206 -0.001674 -0.001125 -0.001232 -0.000762 -0.001430 -0.015389 0.019490 0.022399 0.001715 0.001247 0.029932 -0.002835 0.015693 0.001366 -0.002506 0.022794 0.030337 -0.005516 0.006558 -0.001122 -0.007482 -0.006106 0.014465 -0.007713 0.013973 0.000437 0.001735 0.000414 0.003687 -0.004304 0.002685 -0.009506 0.000618 -0.000387 -0.000269 0.006291 0.001818 0.000339 0.001160 0.001115 -0.000115 -0.000725 -0.000996 -0.000342 -0.000573 -0.009581 -0.015430 -0.006948 -0.000641 -0.000106 -0.028003 -0.005558 -0.069076 0.009724 -0.3086 0.0327 0.9506 0.3409 0.9368 0.0785 0.888 -0.3483 0.3003 -0.0195 8.0E-4 0.0187 -2.613 0.102 2.512 -0.933 0.036 0.896 -0.872 0.034 0.838 1 C 13 0.8823 -0.3686 0.2928 0.3615 0.9289 0.0802 -0.3015 0.0351 0.9528 -0.2267 -0.2261 0.4528 16.402 16.364 -32.766 5.853 5.839 -11.692 5.471 5.458 -10.93 2 O 17 0.3315 0.9411 0.0669 0.8003 -0.3181 0.5082 -0.4995 0.1149 0.8586 -0.1053 -0.1021 0.2074 -18.036 -17.481 35.517 -6.436 -6.238 12.674 -6.016 -5.831 11.847 3 B 11 0.8183 0.5271 0.2291 -0.5202 0.8488 -0.0949 -0.2445 -0.0415 0.9688 -0.0448 -0.0423 0.0871 -6.015 -5.67 11.685 -2.146 -2.023 4.17 -2.007 -1.891 3.898 4 C 13 -0.2654 0.9583 -0.1056 0.94 0.2815 0.1925 -0.2142 0.0482 0.9756 -0.0464 -0.0438 0.0902 -6.227 -5.879 12.105 -2.222 -2.098 4.319 -2.077 -1.961 4.038 5 C 13 -0.4228 0.0259 0.9058 -0.1716 0.9792 -0.1081 0.8898 0.2012 0.4096 -0.0414 0.0189 0.0225 -5.554 2.538 3.016 -1.982 0.906 1.076 -1.853 0.847 1.006 6 C 13 -0.3861 0.117 0.915 0.7607 0.6015 0.244 -0.5219 0.7903 -0.3212 -0.0425 0.0196 0.0229 -5.698 2.626 3.072 -2.033 0.937 1.096 -1.901 0.876 1.025 7 C 13 -0.2798 0.1 0.9548 0.8743 -0.3844 0.2964 0.3967 0.9177 0.0201 -0.0451 0.0199 0.0252 -6.049 2.667 3.381 -2.158 0.952 1.207 -2.018 0.89 1.128 8 C 13 -0.5825 0.7626 -0.2811 0.7567 0.6351 0.1551 -0.2968 0.1224 0.9471 -0.0419 -0.0367 0.0786 -5.618 -4.923 10.541 -2.005 -1.757 3.761 -1.874 -1.642 3.516 9 C 13 -0.2624 0.1248 0.9568 -0.4168 0.8796 -0.2291 0.8703 0.4589 0.1788 -0.0492 0.0207 0.0284 -6.596 2.78 3.816 -2.354 0.992 1.362 -2.2 0.927 1.273 10 C 13 0.7502 -0.6227 0.2223 0.6238 0.778 0.0743 -0.2192 0.0829 0.9722 -0.0583 -0.0523 0.1106 -2.25 -2.015 4.266 -0.803 -0.719 1.522 -0.751 -0.672 1.423 11 N 14 0.3388 -0.2452 0.9083 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-0.001865397 0.010969133 -0.005082275 0.129666121 0.018215985 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7766 0.7771 0.7794 0.7791 0.7797 0.7800 0.7792 0.7795 0.7795 0.7794 0.7794 0.7793 0.7793 0.7794 0.7794 0.7794 0.7794 0.7794 0.7794 0.7794 0.7794 0.7793 0.7793 0.7793 0.7793 0.7792 0.7792 0.7792 0.7792 0.7792 0.7792 0.7792 0.7792 0.7792 0.7792 0.7792 0.7792 open 1 1 1 -1050.64944308476 -1050.64944448878 -0.000001404020 -1050.64944458263 -0.000000093848 -1050.64944458485 -0.000000002222 -1050.64944458650 -0.000000001657 -1050.64944458657 -0.000000000070 -1050.64944458660 -0.000000000025 -1050.64944459 7 0.7792 1.039956547048e+03 -6.444031952896e+03 2.352419686160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572465946 LenY= 1572271905 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. 0.7792 (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 38 39 40 C O B C C C C C C C N H H H C C C N H H H C H H C H O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.01802 0.05772 0.04102 0.01788 0.01881 -0.03184 -0.03155 -0.01785 0.02051 -0.01670 0.02304 0.00083 -0.00164 0.00076 -0.01638 0.01964 -0.01716 0.02248 0.00080 0.00075 -0.00157 0.00351 -0.00020 -0.00024 0.00157 0.00050 -0.00074 0.00007 0.00001 0.00001 0.00000 -0.03213 -0.00061 -0.00118 -0.00033 -0.00029 0.02260 -0.00120 0.02171 -0.00116 -20.25365 -34.98983 58.83085 20.10027 21.14460 -35.79023 -35.46584 -20.06460 23.05379 -18.77768 7.44411 3.70062 -7.34877 3.39443 -18.41392 22.07500 -19.29344 7.26187 3.58175 3.35367 -7.00217 3.94906 -0.88342 -1.09361 1.76746 2.23274 0.44849 0.08083 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AuxInfo=1/0/N:9,16,8,17,10,15,33,34,5,4,1,6,7,32,3,11,18,39,37,2;22,28,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3/rA:40nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:-2.0336,.9234,-1.2613;-3.1577,1.3392,-1.5163;.6754,-.0825,-.635;-.9127,1.8693,-1.0044;-1.7652,-.539,-1.1823;-.4779,-1.0556,-.8871;.3979,1.4216,-.7016;-2.8252,-1.4307,-1.3901;-2.59,-2.7922,-1.2948;-1.2876,-3.2231,-.99;-.2702,-2.4039,-.7905;-3.813,-1.0236,-1.6179;-3.3864,-3.5221,-1.4486;-1.0773,-4.2954,-.9027;1.1277,3.6071,-.4724;-.1381,4.1318,-.7804;-1.1691,3.2462,-1.045;1.3973,2.3138,-.4303;-2.1811,3.5828,-1.2809;1.9571,4.2875,-.2472;-.2932,5.2116,-.7999;.8282,.5912,2.901;1.2804,1.4467,2.3985;1.3703,.0878,3.7041;-.385,.1846,2.5218;-.9277,.6916,1.7121;-1.0389,-.8343,3.1075;-2.1234,-1.3681,2.3887;-1.7805,-1.958,1.5224;-2.678,-2.0238,3.0716;-2.8016,-.5756,2.0257;2.0566,-.6033,-.2007;4.1622,-.6732,.5269;3.7064,-1.958,.4404;5.1276,-.2885,.8395;4.2022,-2.8971,.6637;2.4118,-1.8858,-.013;1.6994,-2.6066,-.1948;3.1301,.1378,.1224;3.0326,1.1616,.0642; 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 38 39 40 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 1 1 1 0 0 0 1 1 2 1 2 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "18_adduct_OMe_neutro.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 28 28 28 32 32 33 33 33 34 34 37 39 2 4 5 6 7 32 7 17 26 6 8 11 18 26 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 37 39 34 35 39 36 37 38 40 1.2253 1.489 1.4889 1.5299 1.5309 1.5387 1.4176 1.4012 2.9608 1.4182 1.4007 1.3676 1.367 2.8489 1.385 1.0924 1.4053 1.0911 1.3213 1.0962 1.4044 1.3217 1.0962 1.3846 1.0911 1.0923 1.0903 1.0919 1.3345 1.0987 1.3449 1.4063 1.1028 1.0973 1.1044 1.344 1.3439 1.366 1.0852 1.3736 1.0852 1.3736 1.0297 1.03 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 4 6 6 7 1 1 1 7 17 1 1 6 3 3 5 3 3 3 4 18 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 23 23 24 22 22 26 4 7 25 27 27 27 29 29 30 3 3 37 34 34 35 33 33 36 32 32 34 32 32 33 1 1 1 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 25 25 25 26 26 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 37 37 37 39 39 39 4 5 5 7 32 32 7 17 26 17 26 6 8 8 5 11 11 4 18 26 18 26 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 24 25 25 26 27 27 25 25 28 29 30 31 30 31 31 37 39 39 35 39 39 36 37 37 34 38 38 33 40 40 120.73 120.6417 118.6223 118.7555 120.5232 120.502 122.1553 118.7811 84.3674 119.0571 114.6166 122.1738 118.7504 119.0706 119.1346 120.0639 120.7766 119.1532 120.0058 78.2162 120.8101 109.8342 119.1489 118.5543 122.2961 118.2804 121.5927 120.1269 123.7952 119.6669 116.5374 118.9246 123.8064 119.673 116.5204 118.2969 120.1207 121.5808 119.1252 118.5941 122.28 118.8948 119.6585 119.0219 121.3189 121.184 123.3071 115.4911 148.9987 120.849 116.0985 111.3934 107.3644 111.6619 109.0526 108.4611 108.8472 126.8464 126.7408 106.3555 130.4248 106.6176 122.9575 130.4322 106.6179 122.9499 110.1996 117.4199 132.3503 110.2063 117.3208 132.4221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2 2 2 5 5 5 2 2 4 4 7 7 32 32 6 6 6 32 32 32 6 6 7 7 1 1 17 17 1 1 7 7 26 26 1 17 1 1 8 8 1 1 6 6 3 5 3 4 26 3 18 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 23 23 24 24 22 22 27 27 22 26 25 25 25 3 3 39 39 3 3 37 37 35 35 39 39 34 34 35 35 33 33 36 36 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 25 25 25 25 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 32 32 32 32 7 7 7 7 17 17 17 17 17 17 26 26 6 6 6 6 8 8 8 8 11 11 18 18 18 26 26 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 26 26 26 26 27 27 28 28 28 37 37 37 37 39 39 39 39 34 34 34 34 39 39 39 39 37 37 37 37 7 17 26 7 17 26 6 8 6 8 5 11 5 11 4 18 26 4 18 26 37 39 37 39 3 18 3 18 16 19 16 19 16 19 25 25 3 11 3 11 9 12 9 12 10 10 15 15 15 25 25 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 26 27 26 27 4 7 4 7 28 28 29 30 31 34 38 34 38 33 40 33 40 36 37 36 37 32 40 32 40 32 38 32 38 179.7476 0.683 115.7313 0.6345 -178.4301 -63.3818 -179.8763 -0.7122 -0.7624 178.4017 0.3798 -177.8204 175.0252 -3.175 -0.5003 177.4951 71.2483 -175.1468 2.8485 -103.3983 0.7228 -176.142 175.2743 -1.5906 -0.0109 -177.9896 179.0513 1.0725 178.7005 -1.0184 -0.3937 179.8875 81.3167 -98.4022 124.4532 -116.4047 0.2539 178.4408 -178.9076 -0.7207 -178.8482 0.8668 0.3423 -179.9427 178.8412 0.6711 -178.8839 -0.9223 -91.314 55.9735 -61.9195 0.0593 179.9709 -179.6445 0.2671 -0.1138 179.6082 179.9732 -0.3048 -0.2548 -179.9848 0.5607 -179.8907 -179.2556 0.293 0.1018 179.9234 -0.3833 179.3247 -179.9249 -0.2169 0.402 -177.9907 -179.8846 1.7226 45.4838 44.2809 -136.0043 -137.2071 -163.6992 17.824 72.7065 -167.9635 -48.7288 -176.8503 1.3967 0.5318 178.7788 176.8276 -0.902 -0.5581 -178.2877 -0.0116 -179.9326 179.8805 -0.0405 0.3749 177.6421 -179.7229 -2.4558 -0.3068 -178.2011 179.7649 1.8705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00133 0.00235 0.00291 0.00411 0.00616 0.00715 0.00816 0.00862 0.01013 0.01284 0.01332 0.01377 0.01552 0.01701 0.01763 0.01827 0.01884 0.02016 0.02148 0.02234 0.02305 0.02363 0.02405 0.02617 0.02744 0.02839 0.03039 0.03111 0.03538 0.03673 0.03791 0.03912 0.03967 0.05469 0.05698 0.06115 0.08490 0.08572 0.09153 0.09477 0.09559 0.09625 0.10552 0.10611 0.10704 0.10724 0.10892 0.11636 0.11695 0.12411 0.13249 0.13309 0.13416 0.14419 0.15750 0.15847 0.17004 0.17496 0.18594 0.18891 0.19202 0.19546 0.20967 0.21421 0.21647 0.21681 0.22649 0.23752 0.24247 0.24853 0.25713 0.26697 0.27393 0.27819 0.30530 0.32755 0.33371 0.34437 0.35176 0.35350 0.35375 0.35709 0.35943 0.36182 0.36545 0.36773 0.36790 0.36793 0.36957 0.37255 0.38424 0.38571 0.38938 0.39755 0.39917 0.40964 0.41364 0.43745 0.44621 0.44745 0.45264 0.45790 0.46910 0.49278 0.50330 0.50945 0.51355 0.54257 0.57540 0.58456 0.58981 0.65806 0.81243 Angle between quadratic step and forces= 74.25 degrees. 1 2 0.00040919 0.00000046 0.00000015 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.31553 2.81383 2.81362 2.89113 2.89302 2.90773 2.67887 2.64785 5.59514 2.67996 2.64700 2.58438 2.58320 5.38355 2.61720 2.06433 2.65556 2.06193 2.49693 2.07159 2.65401 2.49763 2.07151 2.61660 2.06186 2.06416 2.06038 2.06340 2.52189 2.07622 2.54144 2.65761 2.08390 2.07354 2.08703 2.53974 2.53957 2.58130 2.05069 2.59566 2.05070 2.59580 1.94576 1.94649 2.10714 2.10559 2.07035 2.07267 2.10353 2.10316 2.13201 2.07312 1.47249 2.07794 2.00044 2.13234 2.07259 2.07817 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1.085182 2.773437 0.000000 5.404819 6.609085 2.579553 5.112320 4.541906 3.131108 3.933100 5.434174 5.242355 4.053178 2.840116 6.485964 6.193285 4.332637 5.659666 6.580468 6.342351 4.340579 7.253140 6.194515 7.636102 4.139430 4.266266 4.335481 4.305082 4.557589 4.769784 5.157952 4.465198 5.953157 5.749169 1.343972 2.196808 1.373640 3.263984 2.164728 0.000000 5.247281 6.395844 2.759288 5.245177 4.153769 2.761440 4.263501 4.825311 4.432021 3.151858 2.067686 5.909114 5.317374 3.326130 6.246108 7.008953 6.573154 4.935362 7.385553 6.899181 8.090826 4.535278 4.830089 4.750668 4.417562 4.627753 4.641589 4.777217 3.934293 5.492735 5.414285 2.034935 3.213215 2.202879 4.265686 2.661861 1.029650 0.000000 5.403289 6.607922 2.578291 4.539964 5.111180 3.932037 3.129214 6.341431 6.581221 5.661173 4.342327 7.251503 7.637184 6.197324 4.049527 5.239030 5.432062 2.836003 6.484238 4.328088 6.189719 3.636582 3.211703 3.990951 4.256159 4.393106 5.218841 5.916335 5.519605 6.863267 6.270282 1.343883 1.373564 2.196743 2.164733 3.263942 2.151624 3.111217 0.000000 5.242168 6.391351 2.755538 4.148235 5.240680 4.259651 2.756065 6.568818 7.006622 6.245058 4.934763 7.380199 8.088763 6.899673 3.145910 4.425892 4.819738 2.060668 5.903728 3.320399 5.311330 3.637551 2.932615 4.143026 4.321336 4.315119 5.460956 6.195701 5.918080 7.197369 6.395546 2.034123 2.203746 3.213596 2.663245 4.266192 3.110981 4.005521 1.030037 0.000000 C17H16BN4O2(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 0 0 0 303.0185 AuxInfo=1/0/N:9,16,8,17,10,15,33,34,5,4,1,6,7,32,3,11,18,39,37,2;22,28,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3/rA:40nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:-2.1674,1.1957,-.5241;-3.2819,1.6929,-.4136;.521,-.0086,-.7798;-.9441,2.0365,-.4069;-2.0084,-.266,-.7584;-.7347,-.8758,-.8886;.3596,1.4922,-.5244;-3.1565,-1.0649,-.8352;-3.0173,-2.4291,-1.029;-1.7197,-2.9569,-1.1397;-.6208,-2.2263,-1.0719;-4.1333,-.5862,-.7348;-3.8842,-3.0886,-1.0943;-1.583,-4.0346,-1.287;1.2995,3.5712,-.1298;.0441,4.1905,-.0159;-1.0891,3.4069,-.1532;1.4645,2.2824,-.3716;-2.0971,3.8186,-.0659;2.2116,4.168,-.0128;-.0222,5.2612,.1833;1.5823,.0097,2.6631;1.9674,.9241,2.2109;2.2601,-.6506,3.208;.2843,-.2756,2.5419;-.3954,.3894,1.9915;-.289,-1.3579,3.0975;-1.5555,-1.7118,2.599;-1.4826,-2.1482,1.5889;-1.9794,-2.4585,3.2821;-2.2343,-.8417,2.5559;1.9189,-.6511,-.8019;4.1251,-.9308,-.6535;3.5585,-2.1607,-.8327;5.1657,-.6458,-.5366;4.015,-3.1428,-.9007;2.2029,-1.959,-.9249;1.4111,-2.6077,-1.0367;3.0956,-.0217,-.6435;3.071,.9987,-.505; 0.2715165 0.2541290 0.1865635 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= 439 439 439 439 439 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1050.64944458661 -1050.64944459 1 0.7792 1.039956544802e+03 -6.444031950258e+03 2.352419685768e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572465946 LenY= 1572271905 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. 0.7792 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12068 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.55D-14 1.00D-09 XBig12= 3.89D+02 7.81D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.55D-14 1.00D-09 XBig12= 6.21D+01 1.66D+00. 120 vectors produced by pass 2 Test12= 5.55D-14 1.00D-09 XBig12= 1.71D+00 2.23D-01. 120 vectors produced by pass 3 Test12= 5.55D-14 1.00D-09 XBig12= 4.90D-02 5.02D-02. 120 vectors produced by pass 4 Test12= 5.55D-14 1.00D-09 XBig12= 6.14D-04 3.24D-03. 120 vectors produced by pass 5 Test12= 5.55D-14 1.00D-09 XBig12= 4.97D-06 2.22D-04. 120 vectors produced by pass 6 Test12= 5.55D-14 1.00D-09 XBig12= 3.88D-08 1.39D-05. 93 vectors produced by pass 7 Test12= 5.55D-14 1.00D-09 XBig12= 3.28D-10 1.18D-06. 31 vectors produced by pass 8 Test12= 5.55D-14 1.00D-09 XBig12= 2.84D-12 1.08D-07. 3 vectors produced by pass 9 Test12= 5.55D-14 1.00D-09 XBig12= 2.58D-14 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 967 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.814 5.339 296.085 4.296 20.584 124.089 342.665 4.898 318.771 2.516 22.643 147.437 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 38 39 40 C O B C C C C C C C N H H H C C C N H H H C H H C H O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.01802 0.05772 0.04102 0.01788 0.01881 -0.03184 -0.03155 -0.01785 0.02051 -0.01670 0.02304 0.00083 -0.00164 0.00076 -0.01638 0.01964 -0.01716 0.02248 0.00080 0.00075 -0.00157 0.00351 -0.00020 -0.00024 0.00157 0.00050 -0.00074 0.00007 0.00001 0.00001 0.00000 -0.03213 -0.00061 -0.00118 -0.00033 -0.00029 0.02260 -0.00120 0.02171 -0.00116 -20.25371 -34.99004 58.83075 20.10035 21.14456 -35.79008 -35.46581 -20.06456 23.05372 -18.77758 7.44405 3.70061 -7.34875 3.39440 -18.41390 22.07500 -19.29347 7.26183 3.58176 3.35367 -7.00217 3.94893 -0.88338 -1.09357 1.76759 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-0.0055 0.0413 -0.1546 0.9871 -0.0633 -0.0605 0.1237 -8.488 -8.117 16.605 -3.029 -2.896 5.925 -2.831 -2.707 5.539 5 C 13 -0.1109 -0.215 0.9703 0.9938 -0.0268 0.1076 0.0028 0.9762 0.2167 -0.0154 0.0058 0.0096 -2.068 0.78 1.288 -0.738 0.278 0.459 -0.69 0.26 0.429 6 C 13 -0.0177 -0.0206 0.9996 -0.683 0.7304 0.003 0.7302 0.6827 0.027 -0.017 0.0065 0.0105 -2.281 0.868 1.413 -0.814 0.31 0.504 -0.761 0.289 0.471 7 C 13 0.0327 -0.1378 0.9899 0.8977 -0.4314 -0.0898 0.4394 0.8916 0.1096 -0.064 0.0279 0.0362 -8.593 3.742 4.851 -3.066 1.335 1.731 -2.866 1.248 1.618 8 C 13 -0.6271 0.7688 0.1254 0.7783 0.625 0.0599 0.0324 -0.1352 0.9903 -0.0614 -0.0542 0.1156 -8.242 -7.276 15.518 -2.941 -2.596 5.537 -2.749 -2.427 5.176 9 C 13 0.031 -0.1325 0.9907 -0.4134 0.9007 0.1334 0.91 0.4137 0.0268 -0.0634 0.0271 0.0363 -8.503 3.637 4.866 -3.034 1.298 1.736 -2.836 1.213 1.623 10 C 13 0.8783 -0.4724 -0.0741 0.4779 0.872 0.1056 0.0147 -0.1282 0.9916 -0.0848 -0.078 0.1629 -3.271 -3.01 6.281 -1.167 -1.074 2.241 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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 22.8707 29.2907 34.2741 52.4458 60.1595 68.2442 82.2727 96.5963 102.9024 111.3155 154.4217 155.6593 168.3743 187.1801 209.9272 222.6645 246.0471 287.1749 298.6808 329.7700 355.9710 375.5941 383.3142 423.1436 428.1251 478.2379 515.7922 538.2814 581.0768 584.3860 632.6682 637.0473 664.6382 697.8221 724.6422 728.3436 742.4374 757.5742 776.5128 784.9798 807.8001 831.2600 849.1236 864.0814 888.3922 890.8147 903.8405 909.0333 915.0466 940.1546 958.9404 967.4730 999.6398 1000.8190 1007.8643 1027.0050 1039.2639 1043.2888 1075.5570 1077.9231 1085.7155 1113.6023 1118.1107 1132.1292 1135.4025 1169.7431 1178.9763 1190.2258 1196.5666 1202.7525 1241.2352 1270.8081 1291.7839 1296.2630 1307.3072 1314.6168 1344.5753 1345.9275 1358.3210 1372.8855 1415.8155 1439.5555 1462.5966 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Gaussian 16 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C17H16BN4O2)] 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 0 0 0 303.0185 AuxInfo=1/0/N:9,16,8,17,10,15,33,34,5,4,1,6,7,32,3,11,18,39,37,2;22,28,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3/rA:40nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:-2.0336,.9234,-1.2613;-3.1577,1.3392,-1.5163;.6754,-.0825,-.635;-.9127,1.8693,-1.0044;-1.7652,-.539,-1.1823;-.4779,-1.0556,-.8871;.3979,1.4216,-.7016;-2.8252,-1.4307,-1.3901;-2.59,-2.7922,-1.2948;-1.2876,-3.2231,-.99;-.2702,-2.4039,-.7905;-3.813,-1.0236,-1.6179;-3.3864,-3.5221,-1.4486;-1.0773,-4.2954,-.9027;1.1277,3.6071,-.4724;-.1381,4.1318,-.7804;-1.1691,3.2462,-1.045;1.3973,2.3138,-.4303;-2.1811,3.5828,-1.2809;1.9571,4.2875,-.2472;-.2932,5.2116,-.7999;.8282,.5912,2.901;1.2804,1.4467,2.3985;1.3703,.0878,3.7041;-.385,.1846,2.5218;-.9277,.6916,1.7121;-1.0389,-.8343,3.1075;-2.1234,-1.3681,2.3887;-1.7805,-1.958,1.5224;-2.678,-2.0238,3.0716;-2.8016,-.5756,2.0257;2.0566,-.6033,-.2007;4.1622,-.6732,.5269;3.7064,-1.958,.4404;5.1276,-.2885,.8395;4.2022,-2.8971,.6637;2.4118,-1.8858,-.013;1.6994,-2.6066,-.1948;3.1301,.1378,.1224;3.0326,1.1616,.0642; chk=18_adduct_OMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 1 1 1 0 0 0 1 1 2 1 2 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "18_adduct_OMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1104 A 968 A 968 1496 1104 84 83 2001.0403377164 40 40 40 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 -0.0340626159 0.000000 1.225324 0.000000 2.956845 4.182162 0.000000 1.489014 2.362884 2.543176 0.000000 1.488904 2.361762 2.542549 2.560865 0.000000 2.544953 3.648570 1.529920 2.959324 1.418174 0.000000 2.544323 3.648640 1.530919 1.417599 2.958678 2.633987 0.000000 2.487000 2.792607 3.826543 3.833605 1.400732 2.429749 4.358680 0.000000 3.757200 4.176080 4.294258 4.962561 2.402085 2.764566 5.199538 1.384964 0.000000 4.221811 4.958676 3.720585 5.106152 2.733066 2.316064 4.949442 2.395223 1.405264 0.000000 3.795005 4.782735 2.511438 4.326453 2.422059 1.367594 3.884394 2.799033 2.405460 1.321316 0.000000 2.661662 2.454092 4.690193 4.142138 2.148997 3.414397 4.954831 1.092397 2.174433 3.407309 3.891144 0.000000 4.650510 4.867070 5.384285 5.948343 3.405566 3.854573 6.270408 2.166107 1.091127 2.168992 3.375431 2.540252 0.000000 5.317842 6.037638 4.570849 6.167727 3.829153 3.294848 5.907705 3.391071 2.168289 1.096240 2.059594 4.324376 2.495531 0.000000 4.221193 4.959641 3.720715 2.732433 5.105154 4.948781 2.315486 6.468949 7.446362 7.263094 6.179551 6.867794 8.494365 8.215638 0.000000 3.757389 4.178329 4.294518 2.401907 4.962354 5.199595 2.763789 6.207570 7.363293 7.447106 6.537002 6.386313 8.341408 8.480271 1.404444 0.000000 2.487872 2.795270 3.827561 1.401181 3.834267 4.359818 2.429471 4.973469 6.208353 6.470595 5.726770 5.054711 7.133613 7.543516 2.394451 1.384644 0.000000 3.794099 4.783051 2.511056 2.421418 4.324995 3.883072 1.366969 5.724758 6.535865 6.178954 5.016705 6.300539 7.614335 7.073146 1.321688 2.405182 2.798832 0.000000 2.663512 2.458243 4.691573 2.149759 4.143834 4.956854 3.414277 5.055874 6.388098 6.870423 6.303317 4.898544 7.208289 7.964129 3.406260 2.173902 1.092307 3.890853 0.000000 5.317114 6.038619 4.570574 3.828454 6.166460 5.906594 3.294135 7.541583 8.479163 8.215179 7.073274 7.961274 9.538643 9.127138 1.096195 2.167582 3.390273 2.059697 4.323202 0.000000 4.650864 4.869746 5.384493 3.405411 5.948287 6.270536 3.853754 7.133020 8.341535 8.495235 7.615525 7.206700 9.287914 9.539871 2.168156 1.091089 2.165662 3.375133 2.539412 2.494669 0.000000 5.062097 5.996581 3.602839 4.462692 4.967528 4.332143 3.721967 5.987417 6.382471 5.845110 4.878915 6.675996 7.321188 6.479065 4.534855 5.198254 5.158354 3.793233 5.957613 4.984779 6.025095 0.000000 4.964910 5.918909 3.450566 4.070301 5.102986 4.488654 3.223318 6.284013 6.825541 6.315302 5.234548 6.940928 7.827280 7.030526 3.596208 4.396263 4.592990 2.961009 5.484743 3.940549 5.184623 1.090308 0.000000 6.077791 7.022860 4.397656 5.527633 5.839584 5.079552 4.704703 6.771902 6.997598 6.329328 5.394465 7.511665 7.887060 6.813620 5.466926 6.224112 6.243187 4.695625 7.048185 5.796082 7.021838 1.091904 1.886591 0.000000 4.192320 5.032596 3.340826 3.943385 4.018563 3.628656 3.540208 4.885368 5.318779 4.975898 4.205244 5.508917 6.205703 5.681264 4.792403 5.152275 4.765524 4.052789 5.406853 5.476027 6.026020 1.334527 2.093215 2.118513 0.000000 3.180912 3.976822 2.945899 2.960821 3.254801 3.164048 2.848852 4.210585 4.893058 4.770349 4.034517 4.728273 5.812931 5.632982 4.182937 4.321002 3.766425 3.553481 4.346040 5.009150 5.209903 2.122846 2.432419 3.100473 1.098690 0.000000 4.813012 5.531025 4.184550 4.922619 4.360864 4.039867 4.654258 4.875969 5.061569 4.749529 4.271830 5.482776 5.787242 5.297440 6.102093 6.370933 5.823236 5.325560 6.330281 6.816353 7.237123 2.358123 3.329334 2.647693 1.344871 2.070659 0.000000 4.310587 4.862865 4.316121 4.843428 3.683432 3.679139 4.867099 3.843906 3.976654 3.944029 3.822823 4.361878 4.578084 4.527353 6.596049 6.650790 5.830282 5.822245 6.162767 7.455485 7.537145 3.579570 4.416868 4.006955 2.334643 2.475840 1.406346 0.000000 4.014379 4.690543 3.768722 4.667456 3.054367 2.883850 4.594845 3.138793 3.047564 2.855812 2.798004 3.855578 3.721759 3.440808 6.588371 6.714568 5.835107 5.670951 6.222420 7.490479 7.681643 3.899253 4.661341 4.344213 2.745308 2.789915 2.079728 1.102751 0.000000 5.279743 5.708659 5.362219 5.906448 4.597183 4.631355 5.963961 4.503400 4.434400 4.457423 4.566987 4.927518 4.814402 4.849505 7.664912 7.692914 6.855402 6.905569 7.115139 8.504817 8.545595 4.377318 5.307180 4.609478 3.230665 3.505056 2.025564 1.097271 1.791661 0.000000 3.693400 4.042127 4.405942 4.327420 3.371498 3.756941 4.654387 3.521332 3.998030 4.289115 4.204922 3.807856 4.592859 5.038482 6.258982 6.093263 5.167229 5.657873 5.348866 7.173641 6.911389 3.911888 4.570659 4.545483 2.581454 2.283782 2.084270 1.104410 1.790836 1.790722 0.000000 4.492864 5.717788 1.538707 3.946671 3.946398 2.664489 2.665074 5.092321 5.251571 4.320856 3.000686 6.052916 6.300961 4.893468 4.320174 5.251081 5.092795 2.999531 6.053787 4.892077 6.300320 3.543506 3.400127 4.024415 3.740879 3.773852 4.536512 4.976196 4.418999 5.928123 5.344170 0.000000 6.643432 7.861637 3.722470 5.879055 6.170400 4.865841 4.479689 7.285142 7.307589 6.205104 4.937360 8.266044 8.306593 6.528188 5.341075 6.579446 6.801092 4.181285 7.849763 5.483630 7.499452 4.283744 4.037507 4.297450 5.039062 5.401332 5.808361 6.592283 6.160955 7.422139 7.123949 2.228870 0.000000 6.644292 7.862335 3.723060 6.170198 5.880980 4.481678 4.865420 6.803807 6.584211 5.346683 4.186654 7.851893 7.504836 5.491108 6.201000 7.304494 7.284247 4.933403 8.265940 6.522190 8.302904 4.564747 4.616417 4.504880 5.065793 5.487501 5.558282 6.175037 5.592601 6.905699 6.839516 2.228913 1.365963 0.000000 7.560757 8.766132 4.694518 6.673876 7.187565 5.915328 5.260203 8.338051 8.389531 7.287870 6.022300 9.301275 9.390319 7.588900 5.735456 7.063307 7.462797 4.722242 8.538136 5.672120 7.894553 4.848525 4.499135 4.739663 5.782916 6.195827 6.592966 7.492816 7.139663 8.301834 8.022554 3.257605 1.085177 2.228424 0.000000 7.562236 8.767347 4.695421 7.187669 6.676715 5.263029 5.915076 7.466806 7.069661 5.742698 4.728699 8.541624 7.901785 5.681742 7.283350 8.386213 8.337274 6.018148 9.301430 7.582149 9.386261 5.343924 5.514961 5.115937 5.830198 6.347729 6.139755 6.732516 6.116513 7.341491 7.503181 3.257634 2.228494 1.085182 2.773437 0.000000 5.404819 6.609085 2.579553 5.112320 4.541906 3.131108 3.933100 5.434174 5.242355 4.053178 2.840116 6.485964 6.193285 4.332637 5.659666 6.580468 6.342351 4.340579 7.253140 6.194515 7.636102 4.139430 4.266266 4.335481 4.305082 4.557589 4.769784 5.157952 4.465198 5.953157 5.749169 1.343972 2.196808 1.373640 3.263984 2.164728 0.000000 5.247281 6.395844 2.759288 5.245177 4.153769 2.761440 4.263501 4.825311 4.432021 3.151858 2.067686 5.909114 5.317374 3.326130 6.246108 7.008953 6.573154 4.935362 7.385553 6.899181 8.090826 4.535278 4.830089 4.750668 4.417562 4.627753 4.641589 4.777217 3.934293 5.492735 5.414285 2.034935 3.213215 2.202879 4.265686 2.661861 1.029650 0.000000 5.403289 6.607922 2.578291 4.539964 5.111180 3.932037 3.129214 6.341431 6.581221 5.661173 4.342327 7.251503 7.637184 6.197324 4.049527 5.239030 5.432062 2.836003 6.484238 4.328088 6.189719 3.636582 3.211703 3.990951 4.256159 4.393106 5.218841 5.916335 5.519605 6.863267 6.270282 1.343883 1.373564 2.196743 2.164733 3.263942 2.151624 3.111217 0.000000 5.242168 6.391351 2.755538 4.148235 5.240680 4.259651 2.756065 6.568818 7.006622 6.245058 4.934763 7.380199 8.088763 6.899673 3.145910 4.425892 4.819738 2.060668 5.903728 3.320399 5.311330 3.637551 2.932615 4.143026 4.321336 4.315119 5.460956 6.195701 5.918080 7.197369 6.395546 2.034123 2.203746 3.213596 2.663245 4.266192 3.110981 4.005521 1.030037 0.000000 C17H16BN4O2(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 0 0 0 303.0185 AuxInfo=1/0/N:9,16,8,17,10,15,33,34,5,4,1,6,7,32,3,11,18,39,37,2;22,28,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3/rA:40nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:-2.1674,1.1957,-.5241;-3.2819,1.6929,-.4136;.521,-.0086,-.7798;-.9441,2.0365,-.4069;-2.0084,-.266,-.7584;-.7347,-.8758,-.8886;.3596,1.4922,-.5244;-3.1565,-1.0649,-.8352;-3.0173,-2.4291,-1.029;-1.7197,-2.9569,-1.1397;-.6208,-2.2263,-1.0719;-4.1333,-.5862,-.7348;-3.8842,-3.0886,-1.0943;-1.583,-4.0346,-1.287;1.2995,3.5712,-.1298;.0441,4.1905,-.0159;-1.0891,3.4069,-.1532;1.4645,2.2824,-.3716;-2.0971,3.8186,-.0659;2.2116,4.168,-.0128;-.0222,5.2612,.1833;1.5823,.0097,2.6631;1.9674,.9241,2.2109;2.2601,-.6506,3.208;.2843,-.2756,2.5419;-.3954,.3894,1.9915;-.289,-1.3579,3.0975;-1.5555,-1.7118,2.599;-1.4826,-2.1482,1.5889;-1.9794,-2.4585,3.2821;-2.2343,-.8417,2.5559;1.9189,-.6511,-.8019;4.1251,-.9308,-.6535;3.5585,-2.1607,-.8327;5.1657,-.6458,-.5366;4.015,-3.1428,-.9007;2.2029,-1.959,-.9249;1.4111,-2.6077,-1.0367;3.0956,-.0217,-.6435;3.071,.9987,-.505; 0.2715165 0.2541290 0.1865635 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= 1094 1094 1094 1094 1094 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1051.24785349269 -1051.51151079683 -0.263657304141 -1051.78368408195 -0.272173285127 -1051.78400147435 -0.000317392392 -1051.78405353300 -0.000052058648 -1051.78406638010 -0.000012847103 -1051.78406733552 -0.000000955426 -1051.78406768113 -0.000000345603 -1051.78406782747 -0.000000146340 -1051.78406791126 -0.000000083792 -1051.78406796671 -0.000000055453 -1051.78406798411 -0.000000017395 -1051.78406798863 -0.000000004522 -1051.78406798943 -0.000000000804 -1051.78406798969 -0.000000000256 -1051.78406798979 -0.000000000099 -1051.78406799 16 0.7780 1.046388037554e+03 -6.452622871986e+03 2.353444491342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570402842 LenY= 1569182922 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. 0.7780 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 38 39 40 C O B C C C C C C C N H H H C C C N H H H C H H C H O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.01230 0.01878 0.00659 0.00504 0.00530 -0.02220 -0.02199 -0.00876 0.00747 -0.00815 0.00856 0.00078 -0.00158 0.00074 -0.00799 0.00723 -0.00844 0.00845 0.00076 0.00073 -0.00151 0.00131 -0.00020 -0.00024 0.00173 0.00053 -0.00038 0.00004 0.00001 0.00000 -0.00000 -0.02311 -0.00192 -0.00212 -0.00035 -0.00032 0.00955 -0.00120 0.00926 -0.00117 -13.82219 -11.38368 9.44687 5.66946 5.95657 -24.95514 -24.72430 -9.84574 8.40041 -9.16217 2.76668 3.48654 -7.05107 3.30173 -8.98617 8.12651 -9.48945 2.72870 3.39550 3.27977 -6.76233 1.47307 -0.88097 -1.05725 1.94605 2.34850 0.23219 0.04383 0.02517 0.00893 -0.00313 -25.97737 -2.15507 -2.38435 -1.57859 -1.43643 3.08577 -5.35489 2.99323 -5.22365 -4.93210 -4.06198 3.37088 2.02300 2.12545 -8.90461 -8.82225 -3.51320 2.99748 -3.26929 0.98722 1.24408 -2.51600 1.17814 -3.20649 2.89974 -3.38607 0.97367 1.21160 1.17030 -2.41297 0.52563 -0.31435 -0.37725 0.69440 0.83800 0.08285 0.01564 0.00898 0.00319 -0.00112 -9.26937 -0.76898 -0.85079 -0.56328 -0.51255 1.10108 -1.91076 1.06806 -1.86393 -4.61058 -3.79719 3.15114 1.89113 1.98690 -8.32414 -8.24714 -3.28418 2.80208 -3.05617 0.92286 1.16298 -2.35198 1.10134 -2.99746 2.71071 -3.16534 0.91020 1.13262 1.09401 -2.25567 0.49136 -0.29386 -0.35266 0.64913 0.78338 0.07745 0.01462 0.00840 0.00298 -0.00104 -8.66512 -0.71885 -0.79533 -0.52656 -0.47914 1.02930 -1.78620 0.99843 -1.74242 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 38 39 40 0.007067 -0.310775 -0.128510 -0.061232 -0.061559 0.005030 0.008568 0.029387 -0.057438 0.034638 -0.086088 -0.000490 0.001645 0.003394 0.028066 -0.059297 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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 38 39 40 -0.007969 -0.003085 0.000196 -0.001946 -0.000433 -0.000480 0.002208 0.003674 0.002516 0.003654 0.002776 0.004370 0.008130 0.002131 -0.002267 -0.000315 0.002905 0.003117 0.002684 -0.001846 -0.000408 -0.001862 0.001072 -0.001364 0.000727 -0.001096 0.001793 0.000343 0.001080 0.000314 0.000311 -0.002988 -0.000801 -0.001448 0.000958 -0.002333 -0.001984 0.004899 0.002267 0.000647 -0.001049 0.025087 -0.004732 0.004591 0.007809 0.002633 0.000658 -0.002583 0.006052 -0.002494 0.004345 0.000571 0.001082 0.000126 0.000016 0.000434 -0.000243 -0.004328 0.000462 -0.000362 -0.000039 -0.001247 0.001605 0.001692 0.001483 -0.001647 0.001677 -0.000967 -0.001218 -0.000534 -0.001350 -0.001989 -0.002174 -0.001707 0.000442 -0.000204 -0.019585 0.000678 -0.021251 -0.000068 -0.000899 -0.147886 -0.055813 -0.031492 -0.029200 0.005089 0.000441 0.013298 -0.023543 0.012112 -0.032060 0.000894 -0.000460 0.000159 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 BPR 2024-09-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1051.784068 S2=0.778013 S2-1=0. S2A=0.750643 RMSD=6.481e-09 Dipole=1.9756296,-0.9560746,0.2507175 Quadrupole=7.0074113,9.108482,-16.1158933,3.6009176,0.3882089,0.4875743 PG=C01 [X(C17H16B1N4O2)] 0 -2.0336232747 0.9234192364 -1.2613042845 0 -3.1577015115 1.3391628922 -1.516300596 0 0.6754120881 -0.0824774389 -0.6350202855 0 -0.9126784649 1.86926552 -1.0043605693 0 -1.7652085263 -0.5389600883 -1.1823308385 0 -0.4779051633 -1.0555974703 -0.8871148798 0 0.3978567027 1.4215993801 -0.7015722396 0 -2.825232896 -1.4307108055 -1.3901271563 0 -2.5899597326 -2.7922124643 -1.2948168126 0 -1.2875667402 -3.223086168 -0.9900443133 0 -0.2702490618 -2.4038746004 -0.7904622933 0 -3.8130219959 -1.0236316013 -1.6179233864 0 -3.3863525176 -3.5220615847 -1.448561261 0 -1.0773176327 -4.295425744 -0.9027195043 0 1.1277411319 3.607060067 -0.4724332731 0 -0.1380701931 4.1317827782 -0.7804127557 0 -1.1690677623 3.2461900628 -1.0450045408 0 1.397312127 2.3138413306 -0.4302848589 0 -2.1810974432 3.5827728157 -1.2808921002 0 1.9571166823 4.2875287197 -0.2471708938 0 -0.2932108332 5.2116102141 -0.7998682306 0 0.828180979 0.5912174441 2.9009724282 0 1.2803620928 1.4466746007 2.3984818938 0 1.3702628885 0.0877692624 3.7040549531 0 -0.3849973867 0.1845633967 2.5217725813 0 -0.9276884598 0.6916179284 1.7121415153 0 -1.0389373928 -0.8342541847 3.1074786459 0 -2.1234375126 -1.3680671454 2.3886524258 0 -1.780502846 -1.9579700584 1.5223562612 0 -2.6780040161 -2.0238275023 3.0716158168 0 -2.8016147933 -0.5755585223 2.0257088848 0 2.05661658 -0.6033156748 -0.2007165083 0 4.1622057771 -0.6731705676 0.5269332108 0 3.7064478001 -1.9579501129 0.440434974 0 5.1275708168 -0.2885201494 0.8395400857 0 4.2021825344 -2.8971024225 0.6637292686 0 2.4118101669 -1.8858358158 -0.0129950225 0 1.6993566894 -2.6066358311 -0.1947559581 0 3.1300730001 0.1378371154 0.122399651 0 3.0325900996 1.1616001881 0.0642449659