Gaussian 16 GINC-BERON214 GRUFOR coments ES64L-G16RevC.02 30-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 76 77 364 (5D, 7F) def2SVP 99 99 C1[X(C11H14BN4O5)] C1[X(C11H14BN4O5)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 278.95250000000004 0 2 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:-2.3395,.5122,.1103;-4.2656,-.6036,.2377;-4.5072,.6748,.6402;-4.9311,-1.4571,.1577;-5.4206,1.1561,.974;-2.9287,-.6718,-.0832;-2.3626,-1.5065,-.3174;-3.2998,1.3349,.5498;-3.0814,2.292,.8116;.8437,1.1277,-1.7213;.4899,2.8755,.0815;1.379,2.3243,-.9939;-.784,.8821,-.0219;2.4482,2.828,-1.2715;-.308,.1018,.7589;1.3495,-2.2781,1.8916;.6981,-2.5595,2.72;2.6451,-1.6969,2.2968;1.0331,-2.9136,.6109;3.0851,-1.7906,3.4168;-.0911,-3.3046,.3276;2.0553,-3.025,-.219;3.2439,-1.0042,1.3239;4.4766,-.382,1.6489;4.7597,.2052,.7684;4.3621,.2762,2.522;5.2442,-1.1363,1.875;1.7472,-3.4048,-1.5513;2.6999,-3.4121,-2.0917;1.2833,-4.4008,-1.5801;1.0598,-2.6649,-1.9871;-.5289,2.2569,.5261;-.1671,.4672,-1.329;1.4113,.8481,-2.6272;.779,3.8745,.4548; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=19_p_2COOMe.log chk=19_p_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 1 1 14 1 14 1 12 12 12 11 16 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 14 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 3 0 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 13 13 13 15 16 16 16 18 18 19 19 22 23 24 24 24 28 28 28 6 8 13 3 4 6 5 8 7 21 9 12 33 34 12 32 35 14 15 32 33 16 17 18 19 20 23 21 22 28 24 25 26 27 29 30 31 1.3366 1.3388 1.6044 1.3618 1.0853 1.3765 1.0851 1.379 1.0354 2.9679 1.016 1.4991 1.2695 1.105 1.5003 1.2721 1.1049 1.214 1.2021 1.5018 1.5037 3.1136 1.0908 1.4767 1.4643 1.207 1.336 1.2235 1.3215 1.4192 1.4186 1.0955 1.0994 1.0997 1.0953 1.0991 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 33 12 12 32 10 10 11 1 1 1 15 15 32 13 15 15 15 17 17 18 16 16 20 16 16 21 7 19 18 23 23 23 25 25 26 22 22 22 29 29 30 11 10 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 16 16 16 16 16 16 18 18 18 19 19 19 21 22 23 24 24 24 24 24 24 28 28 28 28 28 28 32 33 8 13 13 4 6 6 5 8 8 2 7 7 21 3 9 9 33 34 34 32 35 35 11 14 14 15 32 33 32 33 33 16 17 18 19 18 19 19 20 23 23 21 22 22 19 28 24 25 26 27 26 27 27 29 30 31 30 31 31 13 13 106.0007 128.3001 125.5091 130.6317 106.724 122.6442 131.0507 105.9388 123.0104 110.5191 120.3825 128.5888 149.0613 110.8171 120.6135 128.4846 123.3446 114.6027 122.0448 123.1235 114.79 122.0819 115.4296 122.3248 122.233 100.4087 110.2255 113.937 106.8553 102.8914 120.0045 160.5995 98.9523 105.43 84.1745 114.6462 115.0424 126.9009 122.953 113.4211 123.5435 122.6699 114.7535 122.5755 124.0483 116.3701 116.7516 105.9935 110.7331 110.6557 110.1395 110.6448 108.6684 106.0251 111.025 109.1183 110.3798 110.6433 109.5978 116.9801 116.8471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 33 33 34 34 12 34 32 32 35 35 12 35 1 32 33 1 15 33 1 15 32 13 13 13 15 15 17 17 19 19 15 15 17 17 18 18 16 20 16 22 16 21 19 19 19 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 19 19 19 19 22 22 22 23 23 23 6 6 6 6 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 7 7 21 12 12 12 12 33 33 12 12 12 12 32 32 15 15 15 32 32 32 33 33 33 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 23 23 21 21 22 22 28 28 28 24 24 24 2 7 2 7 3 9 3 9 15 32 33 15 32 33 5 8 5 8 1 7 1 7 1 9 1 9 21 21 19 11 14 11 14 13 13 10 14 10 14 13 13 16 16 16 11 11 11 10 10 10 17 18 19 20 23 20 23 20 23 21 22 21 22 21 22 24 24 7 7 28 28 29 30 31 25 26 27 -0.1831 -172.6747 174.97 2.4785 0.1044 177.0311 -175.2232 1.7034 -57.1738 -169.6225 52.0782 117.1 4.6512 -133.648 -0.3651 179.7591 179.7545 -0.1213 0.1936 171.9015 -179.6986 -7.9907 0.0125 -176.6081 -179.8758 3.5036 53.1505 -117.8416 -47.4905 -11.9271 169.3385 169.0802 -9.6542 -3.7808 175.1387 12.2229 -169.0414 -167.0186 11.7171 3.2483 -177.5644 115.2776 -129.7026 -2.4474 -155.4392 96.3323 -20.0363 154.1886 -98.0906 20.3109 -147.7851 93.4365 -33.2872 123.4837 -53.321 15.7708 -161.034 -142.1824 41.0128 -70.8806 108.7429 26.2991 -154.0774 -175.8222 3.8014 178.2313 1.4482 72.5031 -107.0912 -168.8029 10.821 178.1297 -61.9655 58.9352 -174.8615 -55.4245 65.1372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 385 A 364 A 623 385 1618.6970685163 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 70 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00145 0.00260 0.00287 0.00432 0.00532 0.00702 0.00772 0.00876 0.01248 0.01313 0.01368 0.01745 0.01843 0.01882 0.02057 0.02157 0.02168 0.02246 0.02357 0.02362 0.02586 0.02891 0.03164 0.03552 0.03915 0.04135 0.04453 0.04832 0.05430 0.06106 0.06629 0.09372 0.10206 0.10299 0.10529 0.10610 0.11362 0.14487 0.15024 0.15778 0.15846 0.15981 0.15995 0.16016 0.16030 0.16042 0.16077 0.16276 0.16368 0.16690 0.17828 0.20737 0.22240 0.22514 0.22999 0.23354 0.23504 0.24385 0.25046 0.25285 0.25823 0.26080 0.27338 0.28648 0.30342 0.31340 0.31909 0.32730 0.33044 0.33157 0.33461 0.33687 0.33747 0.33776 0.33939 0.34218 0.34256 0.34902 0.35377 0.35395 0.35807 0.41206 0.41821 0.42843 0.43532 0.45012 0.46937 0.47744 0.51301 0.53889 0.55076 0.56612 0.61656 0.71479 0.76329 0.90564 0.98079 1.00281 -1.99682337e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.52438 2.53174 3.05438 2.57181 2.05088 2.60487 2.05045 2.60360 1.97012 3.20489 1.92189 2.84387 2.39212 2.08595 2.84012 2.39546 2.08862 2.28686 2.33063 2.87278 2.87396 6.43293 2.05799 2.76618 2.74250 2.28547 2.53071 2.31973 2.50316 2.67773 2.67619 2.07067 2.07885 2.07798 2.06982 2.07761 2.07782 1.84971 2.30187 2.13031 2.28266 1.86504 2.13547 2.28888 1.84707 2.14722 1.92654 2.15646 2.19784 2.96937 1.93640 2.09325 2.25280 2.14069 2.01999 2.12250 2.15831 1.99223 2.13239 2.01808 2.12441 2.14015 1.85489 1.84958 1.94568 1.89294 1.87168 2.04054 1.43783 0.95768 1.65898 2.04714 1.99177 2.01486 2.27200 2.13470 2.00116 2.14684 2.13691 2.02576 2.12052 2.09161 2.03813 2.02186 1.85325 1.93520 1.93760 1.92197 1.92411 1.89192 1.85034 1.93679 1.93292 1.92444 1.92345 1.89596 2.08595 2.10285 -0.00131 3.07060 3.08498 -0.12630 0.00296 -3.10080 -3.09006 0.08937 -1.51796 2.75365 0.51588 1.56089 -0.45068 -2.68845 0.00351 -3.13372 3.13973 0.00250 -0.00080 -3.07068 3.13598 0.06610 -0.00346 3.09590 -3.14114 -0.04178 -1.21433 1.84658 1.48789 -0.06800 3.10822 3.07795 -0.02901 -0.07446 3.06252 0.08100 -3.09556 -3.03688 0.06975 0.05059 -3.11657 1.59527 -2.70595 -0.48762 -2.36971 1.92801 -0.18943 2.33408 -1.92552 0.20303 -2.25699 2.00046 -0.45610 1.06540 -2.04348 0.12980 -2.97908 -2.90316 0.27115 -0.88738 2.25650 0.19235 -2.94695 -3.05905 0.08484 3.09688 -0.01174 0.64962 -2.49439 -3.09826 0.04560 3.12362 -1.06992 1.03727 3.12750 -1.06813 1.03604 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00002 -0.00004 0.00053 0.00056 0.00059 0.00011 0.00010 0.00010 2.52436 2.53174 3.05440 2.57181 2.05088 2.60488 2.05045 2.60360 1.97010 3.20506 1.92189 2.84390 2.39211 2.08595 2.84010 2.39547 2.08862 2.28685 2.33063 2.87282 2.87393 6.43320 2.05799 2.76613 2.74251 2.28548 2.53077 2.31971 2.50314 2.67774 2.67617 2.07067 2.07886 2.07798 2.06982 2.07760 2.07782 1.84971 2.30183 2.13036 2.28266 1.86503 2.13548 2.28887 1.84707 2.14723 1.92655 2.15650 2.19778 2.96955 1.93640 2.09325 2.25279 2.14070 2.01997 2.12251 2.15830 1.99226 2.13237 2.01807 2.12438 2.14018 1.85485 1.84958 1.94570 1.89290 1.87174 2.04053 1.43772 0.95769 1.65899 2.04719 1.99174 2.01488 2.27200 2.13472 2.00115 2.14682 2.13690 2.02573 2.12055 2.09162 2.03811 2.02185 1.85326 1.93523 1.93760 1.92195 1.92411 1.89190 1.85034 1.93679 1.93289 1.92446 1.92342 1.89600 2.08596 2.10285 -0.00129 3.07047 3.08506 -0.12637 0.00296 -3.10069 -3.09010 0.08942 -1.51820 2.75347 0.51570 1.56071 -0.45080 -2.68857 0.00345 -3.13379 3.13978 0.00254 -0.00084 -3.07056 3.13604 0.06632 -0.00349 3.09576 -3.14117 -0.04192 -1.21365 1.84708 1.48736 -0.06808 3.10813 3.07792 -0.02906 -0.07444 3.06250 0.08106 -3.09548 -3.03677 0.06987 0.05059 -3.11661 1.59531 -2.70594 -0.48761 -2.36978 1.92801 -0.18948 2.33413 -1.92547 0.20307 -2.25690 2.00061 -0.45600 1.06554 -2.04331 0.12992 -2.97893 -2.90293 0.27141 -0.88738 2.25648 0.19238 -2.94695 -3.05913 0.08473 3.09697 -0.01162 0.64957 -2.49442 -3.09828 0.04556 3.12415 -1.06937 1.03786 3.12760 -1.06803 1.03613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001267 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.829315e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 13 13 13 15 16 16 16 18 18 19 19 22 23 24 24 24 28 28 28 6 8 13 3 4 6 5 8 7 21 9 12 33 34 12 32 35 14 15 32 33 16 17 18 19 20 23 21 22 28 24 25 26 27 29 30 31 1.3358 1.3397 1.6163 1.3609 1.0853 1.3784 1.0851 1.3778 1.0425 1.696 1.017 1.5049 1.2659 1.1038 1.5029 1.2676 1.1053 1.2102 1.2333 1.5202 1.5208 3.4042 1.089 1.4638 1.4513 1.2094 1.3392 1.2275 1.3246 1.417 1.4162 1.0958 1.1001 1.0996 1.0953 1.0994 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 33 12 12 32 10 10 11 1 1 1 15 15 32 13 15 15 15 17 17 18 16 16 20 16 16 21 7 19 18 23 23 23 25 25 26 22 22 22 29 29 30 11 10 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 16 16 16 16 16 16 18 18 18 19 19 19 21 22 23 24 24 24 24 24 24 28 28 28 28 28 28 32 33 8 13 13 4 6 6 5 8 8 2 7 7 21 3 9 9 33 34 34 32 35 35 11 14 14 15 32 33 32 33 33 16 17 18 19 18 19 19 20 23 23 21 22 22 19 28 24 25 26 27 26 27 27 29 30 31 30 31 31 13 13 105.9808 131.8875 122.0576 130.7868 106.8591 122.3534 131.1433 105.8295 123.0268 110.3829 123.5559 125.9269 170.1322 110.9474 119.9342 129.0757 122.6525 115.7367 121.6104 123.6622 114.1463 122.1771 115.6274 121.7199 122.6214 106.2774 105.9731 111.4794 108.4574 107.2391 116.9143 82.3815 54.8712 95.0524 117.2927 114.1201 115.443 130.1758 122.309 114.6579 123.005 122.4359 116.0673 121.4967 119.8406 116.7761 115.8441 106.1835 110.8791 111.0162 110.1208 110.2433 108.3991 106.0169 110.9697 110.7483 110.2623 110.2058 108.6306 119.5161 120.4846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 33 33 34 34 12 34 32 32 35 35 12 35 1 32 33 1 15 33 1 15 32 13 13 13 15 15 17 17 19 19 15 15 17 17 18 18 16 20 16 22 16 21 19 19 19 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 19 19 19 19 22 22 22 23 23 6 6 6 6 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 7 7 21 12 12 12 12 33 33 12 12 12 12 32 32 15 15 15 32 32 32 33 33 33 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 23 23 21 21 22 22 28 28 28 24 24 2 7 2 7 3 9 3 9 15 32 33 15 32 33 5 8 5 8 1 7 1 7 1 9 1 9 21 21 19 11 14 11 14 13 13 10 14 10 14 13 13 16 16 16 11 11 11 10 10 10 17 18 19 20 23 20 23 20 23 21 22 21 22 21 22 24 24 7 7 28 28 29 30 31 25 26 -0.0752 175.9325 176.7561 -7.2362 0.1698 -177.6625 -177.0471 5.1206 -86.9726 157.7725 29.5579 89.4325 -25.8223 -154.037 0.2013 -179.5488 179.8935 0.1434 -0.0456 -175.9369 179.6785 3.7872 -0.1983 177.3818 -179.9738 -2.3937 -69.5762 105.8011 85.2496 -3.896 178.0878 176.3538 -1.6624 -4.2663 175.4695 4.6408 -177.3627 -174.0004 3.9961 2.8988 -178.5661 91.4024 -155.0393 -27.9385 -135.7742 110.4668 -10.8533 133.733 -110.3241 11.6328 -129.3161 114.618 -26.1328 61.0428 -117.0828 7.4369 -170.6887 -166.3387 15.5357 -50.8431 129.2881 11.021 -168.8478 -175.2704 4.8609 177.4383 -0.6726 37.2205 -142.9178 -177.5171 2.6128 178.97 -61.3021 59.4311 179.1923 -61.1993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0199973138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.95250000000004 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4.474171 5.149148 5.178392 4.200454 2.591730 0.000000 4.566751 6.300392 6.676776 7.002974 7.680799 5.002860 4.619976 5.707473 5.924070 1.103839 3.528983 2.219440 3.449787 2.620897 4.068870 3.353172 4.123870 3.166489 3.489981 4.026127 4.289279 3.368284 2.618404 3.319726 3.411952 3.269258 4.362669 4.199373 4.439024 5.186090 4.028129 3.973247 2.070173 0.000000 4.473346 6.481612 5.919901 7.517986 6.499128 5.696437 6.143881 4.625995 4.035286 3.517267 1.105252 2.199858 3.447687 2.608404 4.103385 6.408311 6.481581 6.492409 6.783118 6.793856 6.993386 7.259788 6.583301 7.024914 7.323316 6.379017 7.970428 7.913688 8.407367 8.742900 7.322733 2.078622 3.950788 4.397040 0.000000 C11H14BN4O5(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 0 278.95250000000004 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:2.4875,-.1794,-.4256;3.6004,-2.0913,-.1548;4.5236,-1.1042,-.3149;3.7233,-3.1572,.0079;5.6081,-1.1355,-.323;2.3601,-1.4944,-.2278;1.4432,-1.9693,-.084;3.8047,.06,-.4766;4.1435,1.0127,-.5864;-.5088,1.5469,.7371;1.4596,3.1342,.4444;.078,2.9092,.9914;1.3938,.9884,-.6546;-.5164,3.7492,1.6281;1.1655,1.0155,-1.8663;-1.2882,-1.1768,-.9935;-.5604,-1.3347,-1.7881;-2.3918,-.2881,-1.3612;-1.0806,-1.9643,.2077;-2.5485,.1148,-2.4907;-.0514,-2.6031,.4065;-2.0723,-1.9589,1.0858;-3.1836,.0703,-.3424;-4.2261,.9749,-.6594;-4.7761,1.1459,.2728;-3.8197,1.9242,-1.0386;-4.8949,.5536,-1.4239;-1.8639,-2.6787,2.2885;-2.7731,-2.542,2.8838;-1.6992,-3.7464,2.0845;-.992,-2.2862,2.8313;2.081,2.2873,-.2652;.0817,.6674,.0442;-1.497,1.3582,1.1914;1.9082,4.1022,.7334; 0.3617056 0.2471132 0.1821977 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= 384 384 384 384 384 MxSgAt= 35 MxSgA2= 35. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 384 384 384 384 384 MxSgAt= 35 MxSgA2= 35. 1 0.7603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H N H N H C C C B O H C H C C O O O O C H H H C H H H N N H H 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 1 1 -0.00028 -0.00002 0.00004 -0.00000 0.00000 0.00019 -0.00001 0.00023 -0.00001 0.00030 0.00039 -0.00032 0.00203 0.00051 0.00094 0.19384 -0.01168 -0.04924 -0.05353 0.04573 0.04912 0.00297 0.00101 0.00007 0.00001 0.00074 0.00074 -0.00039 0.00001 0.00066 0.00101 -0.00044 -0.00064 -0.00002 -0.00003 -0.31704 -0.01897 0.03981 -0.00960 0.00123 0.06012 -0.05309 0.07331 -0.02588 0.33702 0.43865 -0.35567 2.91180 -0.30933 4.19040 217.91178 -52.20326 -55.35882 -60.18213 -27.71917 -29.77733 -1.80026 -0.61218 0.07598 0.03494 3.32809 3.30286 -0.44253 0.04683 2.94530 4.50972 -0.14110 -0.20565 -0.11083 -0.13202 -0.11313 -0.00677 0.01421 -0.00342 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-0.096 -0.088 0.184 -0.034 -0.031 0.066 -0.032 -0.029 0.061 2 C 13 -0.0676 0.8653 -0.4967 -0.0482 0.4944 0.8679 0.9966 0.0825 0.0083 -6.0E-4 -3.0E-4 9.0E-4 -0.079 -0.045 0.123 -0.028 -0.016 0.044 -0.026 -0.015 0.041 3 C 13 0.0574 0.545 0.8365 0.2544 0.8022 -0.5401 0.9654 -0.2438 0.0926 -6.0E-4 -5.0E-4 0.0011 -0.304 -0.279 0.582 -0.108 -0.099 0.208 -0.101 -0.093 0.194 4 H 1 -0.0184 0.9575 0.2878 0.1122 -0.284 0.9522 0.9935 0.0499 -0.1022 -3.0E-4 -3.0E-4 7.0E-4 -0.184 -0.18 0.364 -0.066 -0.064 0.13 -0.061 -0.06 0.122 5 H 1 0.0528 0.8952 -0.4425 -0.336 0.4332 0.8363 0.9404 0.1046 0.3236 -0.0017 -0.0013 0.003 -0.065 -0.052 0.117 -0.023 -0.019 0.042 -0.022 -0.017 0.039 6 N 14 -0.1704 0.7011 0.6924 0.2162 0.7121 -0.6679 0.9613 -0.0359 0.273 -0.0023 -0.0016 0.0039 -1.212 -0.875 2.087 -0.433 -0.312 0.745 -0.404 -0.292 0.696 7 H 1 -0.2401 0.9223 -0.3028 -0.4044 0.1885 0.8949 0.8825 0.3373 0.3277 -0.0012 1.0E-4 0.0011 -0.045 0.002 0.043 -0.016 0.001 0.015 -0.015 0.001 0.014 8 N 14 -0.2211 0.6955 0.6837 0.3348 -0.6043 0.723 0.916 0.3887 -0.0992 -6.0E-4 -5.0E-4 0.0011 -0.319 -0.269 0.588 -0.114 -0.096 0.21 -0.106 -0.09 0.196 9 H 1 -0.1419 -0.562 0.8149 0.7377 -0.609 -0.2916 0.6601 0.5597 0.501 -0.0019 -0.0014 0.0033 -0.252 -0.194 0.446 -0.09 -0.069 0.159 -0.084 -0.065 0.149 10 C 13 -0.5677 0.3263 0.7558 -0.2727 0.7917 -0.5467 0.7767 0.5165 0.3605 -0.002 -0.001 0.003 -0.274 -0.133 0.408 -0.098 -0.048 0.145 -0.092 -0.044 0.136 11 C 13 0.6418 -0.3527 0.681 0.7324 0.0186 -0.6806 0.2274 0.9356 0.2702 -9.0E-4 -7.0E-4 0.0015 -0.117 -0.087 0.204 -0.042 -0.031 0.073 -0.039 -0.029 0.068 12 C 13 0.6114 -0.5193 -0.5971 0.1229 -0.6831 0.7199 0.7817 0.5135 0.3538 -0.004 -0.0038 0.0079 -0.692 -0.655 1.348 -0.247 -0.234 0.481 -0.231 -0.219 0.45 13 B 11 -0.4279 -0.2182 0.8771 -0.5999 0.7944 -0.0951 0.676 0.5668 0.4708 -0.0035 -0.0028 0.0062 0.25 0.201 -0.451 0.089 0.072 -0.161 0.083 0.067 -0.15 14 O 17 -0.4873 0.5403 0.686 0.2604 -0.6599 0.7048 0.8335 0.5221 0.1808 -0.0061 -0.0055 0.0117 -3.28 -2.955 6.235 -1.17 -1.054 2.225 -1.094 -0.986 2.08 15 H 1 0.4624 -0.6249 0.629 -0.378 0.5028 0.7774 0.8021 0.5972 0.0037 -0.4792 -0.4726 0.9517 -64.3 -63.413 127.714 -22.944 -22.628 45.571 -21.448 -21.152 42.601 16 C 13 0.4566 -0.5863 0.6692 0.8354 0.5412 -0.0958 -0.306 0.6027 0.7369 -0.0588 -0.0072 0.066 -31.369 -3.842 35.211 -11.193 -1.371 12.564 -10.463 -1.282 11.745 17 H 1 0.8032 0.4393 -0.4024 0.0327 0.642 0.766 -0.5949 0.6284 -0.5013 -0.0589 0.014 0.0449 -7.906 1.878 6.029 -2.821 0.67 2.151 -2.637 0.626 2.011 18 C 13 0.6303 0.7613 0.1525 0.6966 -0.4678 -0.5439 0.3427 -0.449 0.8252 -0.0604 0.0168 0.0436 -8.101 2.257 5.844 -2.891 0.805 2.085 -2.702 0.753 1.949 19 C 13 0.7002 -0.5721 -0.4272 0.6069 0.1619 0.7781 0.376 0.8041 -0.4605 -0.2768 -0.2398 0.5166 20.026 17.354 -37.38 7.146 6.192 -13.338 6.68 5.789 -12.469 20 O 17 -0.2188 0.223 0.9499 0.7785 -0.5471 0.3078 0.5883 0.8068 -0.0539 -0.2853 -0.2727 0.558 20.646 19.73 -40.376 7.367 7.04 -14.407 6.887 6.581 -13.468 21 O 17 -0.654 0.7183 -0.2375 -0.3835 -0.0442 0.9225 0.6521 0.6944 0.3044 -0.0447 -0.0274 0.0721 3.232 1.984 -5.216 1.153 0.708 -1.861 1.078 0.662 -1.74 22 O 17 0.1857 -0.0687 0.9802 -0.3182 0.9396 0.1261 0.9297 0.3353 -0.1526 -0.0541 -0.0243 0.0784 3.914 1.762 -5.676 1.397 0.629 -2.025 1.306 0.588 -1.893 23 O 17 0.4767 0.0323 0.8785 0.5591 0.7601 -0.3313 0.6784 -0.649 -0.3443 -0.0032 -0.0016 0.0048 -0.434 -0.211 0.645 -0.155 -0.075 0.23 -0.145 -0.07 0.215 24 C 13 -0.5595 -0.4824 0.674 0.7086 0.1434 0.6909 -0.4299 0.8642 0.2616 -0.0018 -0.0015 0.0033 -0.934 -0.801 1.735 -0.333 -0.286 0.619 -0.311 -0.267 0.579 25 H 1 0.8936 0.3065 -0.3279 0.2502 0.2663 0.9309 -0.3727 0.9139 -0.1612 -0.0027 -0.0015 0.0042 -1.442 -0.812 2.255 -0.515 -0.29 0.805 -0.481 -0.271 0.752 26 H 1 -0.4196 -0.6341 0.6495 0.5287 0.4109 0.7427 0.7378 -0.655 -0.1629 -0.0022 -0.0016 0.0038 -1.165 -0.88 2.045 -0.416 -0.314 0.73 -0.389 -0.293 0.682 27 H 1 -0.5604 0.7935 -0.2374 0.8174 0.4838 -0.3126 0.1332 0.3693 0.9197 -0.0039 -0.0014 0.0053 -0.522 -0.19 0.712 -0.186 -0.068 0.254 -0.174 -0.064 0.238 28 C 13 0.3105 0.9502 -0.0269 0.9039 -0.2864 0.3176 -0.294 0.1229 0.9479 -0.0018 -0.0015 0.0033 -0.948 -0.793 1.741 -0.338 -0.283 0.621 -0.316 -0.264 0.581 29 H 1 0.6948 0.6374 0.3331 -0.6974 0.7103 0.0955 -0.1758 -0.2986 0.938 -0.0028 -0.0016 0.0043 -1.471 -0.844 2.315 -0.525 -0.301 0.826 -0.491 -0.282 0.772 30 H 1 0.1006 0.9781 -0.182 0.9921 -0.1124 -0.0559 0.0752 0.175 0.9817 -0.0023 -0.0018 0.0042 -1.249 -0.97 2.219 -0.446 -0.346 0.792 -0.417 -0.324 0.74 31 H 1 0.7131 0.0256 0.7005 0.6144 -0.504 -0.6071 0.3375 0.8633 -0.3751 -0.0023 2.0E-4 0.0021 -0.089 0.009 0.079 -0.032 0.003 0.028 -0.03 0.003 0.026 32 N 14 0.8993 -0.4197 0.1226 -0.3285 -0.4635 0.8229 0.2885 0.7804 0.5547 -9.0E-4 -6.0E-4 0.0014 -0.034 -0.021 0.055 -0.012 -0.008 0.02 -0.011 -0.007 0.018 33 N 14 0.7109 -0.6454 0.2793 -0.6286 -0.4051 0.6639 0.3154 0.6476 0.6937 -9.0E-4 -8.0E-4 0.0017 -0.481 -0.424 0.905 -0.172 -0.151 0.323 -0.16 -0.141 0.302 34 H 1 2.22747563e+00 -1.77028203e+00 7.54798559e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 6 6 6 1 1 7 1 7 1 6 6 6 5 8 1 6 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 7 7 1 1 0.000887738 0.008097154 -0.002631944 -0.005552514 -0.001745639 0.001350869 -0.000006622 -0.002600360 -0.000498846 -0.000204605 0.000126758 0.000111606 -0.000191958 -0.000452395 0.000003034 0.012694303 -0.009437860 -0.001791125 -0.010866726 0.011177411 0.001274179 0.001000286 -0.003538765 -0.001521381 0.000920649 0.000187019 -0.000292811 -0.000098484 -0.000587553 -0.000242789 -0.004065695 -0.000883087 0.001000106 0.002236788 0.000646306 -0.000547237 0.000363097 -0.003253630 -0.000160755 -0.001017788 0.000103642 -0.000081400 0.007420253 -0.010792520 0.014029521 0.007452832 -0.012964716 0.005981338 -0.003283093 0.003995605 -0.000387659 0.000832144 0.012182496 -0.006129350 -0.019030719 -0.001459575 -0.007384417 -0.001808875 -0.003467870 0.000816796 0.008848558 0.007780339 0.006488730 0.006160972 0.002674580 -0.001780380 -0.002987209 -0.003168970 0.001226371 -0.001125274 0.000038897 0.000038743 0.000216331 -0.000359500 0.000075991 0.000072617 0.000023790 0.000164652 0.000256684 0.000179097 -0.000184665 0.000188591 0.000255294 0.000921105 -0.000249165 0.000266266 -0.000153471 -0.000382895 0.000168215 -0.000193404 -0.000030247 -0.000952105 -0.001438666 0.000471355 0.008612078 -0.002592524 0.000109117 -0.001204171 -0.005394634 0.000272521 0.000229631 -0.000397234 0.000497033 0.000124138 0.000321655 0.019030719 0.004691915 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7600 0.7592 0.7588 0.7595 0.7593 0.7594 0.7594 0.7592 0.7590 0.7590 0.7589 0.7589 0.7590 0.7591 0.7591 0.7592 0.7592 0.7592 0.7591 0.7591 0.7590 0.7590 0.7589 0.7589 0.7589 0.7589 0.7590 0.7589 0.7591 0.7590 0.7589 0.7591 0.7591 0.7589 0.7589 0.7590 0.7593 0.7595 0.7597 0.7594 0.7590 0.7595 0.7594 0.7593 0.7593 0.7593 0.7593 0.7593 0.7592 0.7592 0.7591 0.7591 0.7591 0.7591 0.7591 0.7591 0.7591 0.7591 0.7591 0.7591 0.7591 0.7591 0.7591 0.7591 0.7591 0.7591 0.7591 0.7591 open 1 1 1 -1046.46479993405 -1046.46480074060 -0.000000806544 -1046.46480079739 -0.000000056790 -1046.46480080120 -0.000000003815 -1046.46480080329 -0.000000002088 -1046.46480080346 -0.000000000170 -1046.46480080356 -0.000000000097 -1046.46480080356 -0.000000000001 -1046.46480080 8 0.7591 1.036984780962e+03 -5.830371326989e+03 2.053243494333e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572558032 LenY= 1572409366 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. 0.7591 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H N H N H C C C B O H C H C C O O O O C H H H C H H H N N H H 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 1 1 0.00090 0.00001 0.00016 0.00000 0.00000 0.00063 -0.00009 -0.00027 0.00000 -0.01040 -0.00173 0.01209 -0.00258 0.00045 0.00023 0.15121 -0.01038 -0.04530 -0.03744 0.03656 0.02768 0.00536 -0.00194 -0.00111 0.00003 0.00064 0.00055 -0.00185 0.00001 0.00099 0.00091 0.00268 0.24677 0.00394 0.00055 1.01263 0.01339 0.18058 0.01326 0.00431 0.20468 -0.38645 -0.08663 0.01462 -11.68707 -1.93969 13.58793 -3.69500 -0.27060 1.01199 169.98802 -46.38234 -50.92197 -42.08471 -22.16517 -16.78163 -3.25042 1.17542 -1.25099 0.13797 2.87925 2.45144 -2.08218 0.04925 4.44323 4.06679 0.86595 79.73286 17.60943 2.43832 0.36133 0.00478 0.06444 0.00473 0.00154 0.07304 -0.13789 -0.03091 0.00522 -4.17024 -0.69213 4.84851 -1.31847 -0.09656 0.36110 60.65595 -16.55037 -18.17023 -15.01687 -7.90908 -5.98810 -1.15983 0.41942 -0.44639 0.04923 1.02739 0.87474 -0.74297 0.01758 1.58545 1.45113 0.30899 28.45067 6.28348 0.87005 0.33778 0.00447 0.06023 0.00442 0.00144 0.06827 -0.12891 -0.02890 0.00488 -3.89839 -0.64701 4.53244 -1.23252 -0.09026 0.33756 56.70190 -15.47148 -16.98574 -14.03795 -7.39351 -5.59775 -1.08422 0.39208 -0.41729 0.04602 0.96041 0.81771 -0.69454 0.01643 1.48210 1.35653 0.28885 26.59602 5.87387 0.81334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.005231 0.001969 0.001570 0.001312 0.000905 0.005561 0.007889 0.002003 0.001582 -0.006393 0.001572 0.002567 0.009765 0.031908 0.001008 -0.056958 0.006170 0.004838 -0.014285 -0.053387 -0.086773 -0.040090 0.020061 0.002877 0.001504 0.000336 0.002913 -0.002063 -0.000915 -0.001751 -0.001805 0.006104 -0.076614 -0.000320 -0.000257 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0.0022 -0.156 -0.138 0.294 -0.056 -0.049 0.105 -0.052 -0.046 0.098 2 C 13 -0.0522 -0.0982 0.9938 0.0704 0.9923 0.1018 0.9962 -0.0752 0.0449 -9.0E-4 -7.0E-4 0.0016 -0.123 -0.09 0.213 -0.044 -0.032 0.076 -0.041 -0.03 0.071 3 C 13 -0.062 0.0859 0.9944 0.4062 0.9122 -0.0535 0.9117 -0.4006 0.0914 -9.0E-4 -8.0E-4 0.0017 -0.492 -0.439 0.932 -0.176 -0.157 0.332 -0.164 -0.147 0.311 4 H 1 -0.0372 -0.1271 0.9912 0.0674 0.9893 0.1294 0.997 -0.0716 0.0282 -5.0E-4 -4.0E-4 9.0E-4 -0.259 -0.228 0.487 -0.092 -0.081 0.174 -0.086 -0.076 0.163 5 H 1 0.0554 0.2933 0.9544 -0.0419 0.9557 -0.2912 0.9976 0.0239 -0.0652 -0.0043 -0.0014 0.0056 -0.164 -0.052 0.216 -0.059 -0.019 0.077 -0.055 -0.017 0.072 6 N 14 0.0694 0.4614 0.8845 0.1761 0.867 -0.4662 0.9819 -0.1881 0.0211 -0.0057 -0.0026 0.0083 -3.046 -1.379 4.425 -1.087 -0.492 1.579 -1.016 -0.46 1.476 7 H 1 0.0703 -0.3833 0.9209 -0.0566 0.9202 0.3873 0.9959 0.0793 -0.043 -0.0016 -5.0E-4 0.002 -0.061 -0.017 0.078 -0.022 -0.006 0.028 -0.02 -0.006 0.026 8 N 14 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0.0067 -2.464 -1.11 3.574 -0.879 -0.396 1.275 -0.822 -0.37 1.192 15 H 1 -0.5723 0.6613 -0.4849 -0.6208 0.0371 0.7831 0.5359 0.7492 0.3893 -0.4149 -0.4098 0.8247 -55.671 -54.997 110.668 -19.865 -19.624 39.489 -18.57 -18.345 36.915 16 C 13 -0.5038 0.6435 -0.5763 0.6095 0.7375 0.2907 -0.6121 0.2048 0.7638 -0.0508 -0.0074 0.0582 -27.126 -3.939 31.065 -9.679 -1.405 11.085 -9.048 -1.314 10.362 17 H 1 0.5499 0.817 0.1735 -0.4746 0.1347 0.8699 0.6873 -0.5607 0.4618 -0.0405 0.0082 0.0322 -5.428 1.106 4.323 -1.937 0.395 1.542 -1.811 0.369 1.442 18 C 13 0.8335 -0.2898 -0.4705 0.5435 0.2767 0.7925 0.0995 0.9162 -0.3881 -0.0157 -0.0123 0.0281 -2.109 -1.657 3.765 -0.752 -0.591 1.344 -0.703 -0.553 1.256 19 C 13 0.8335 -0.4209 -0.3579 0.2262 -0.3309 0.9162 0.5041 0.8446 0.1806 -0.2162 -0.2064 0.4226 15.643 14.934 -30.577 5.582 5.329 -10.911 5.218 4.982 -10.199 20 O 17 -0.3834 -0.185 0.9048 0.8444 -0.4671 0.2623 0.3742 0.8646 0.3354 -0.1604 -0.1495 0.3098 11.603 10.816 -22.418 4.14 3.859 -7.999 3.87 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3.43000 3.49467 3.53632 3.55509 3.56422 3.63355 3.66727 3.70797 3.74319 3.74956 3.78146 3.79744 2-A. 1.64462751e+00 -1.85987919e+00 9.20797756e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1802 -4.7273 2.3404 6.7305 -87.4269 -125.0447 -127.8676 -3.9526 -6.5432 -6.8187 26.0195 -11.5983 -14.4212 -3.9526 -6.5432 -6.8187 64.4491 -80.6362 45.7738 2.4505 -19.4260 6.9270 -3.9359 -33.2609 -12.3316 17.9240 -3416.8078 -2840.0644 -992.2708 -159.1108 -56.7895 24.4011 -142.9407 -77.3449 -48.2258 -1076.7971 -939.6961 -630.7295 -21.5355 21.7585 52.3340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1046.4648008 0.75909 0. 0.750068 9.721E-9 8.961E-6 17.9844234,-7.0680324,-10.9163909,-7.501028,-0.9655979,6.0240791 C01 [X(C11H14B1N4O5)] -2.1373027 -1.1491063 -1.0598636 -0.000013801 0.000003852 0.000008226 -0.000005985 -0.000007860 -0.000011667 0.000000215 0.000001926 0.000000463 0.000000146 -0.000000798 0.000002330 -0.000000856 -0.000001700 0.000000672 0.000027546 0.000006553 0.000005193 -0.000018821 0.000005659 -0.000002513 -0.000000465 -0.000007103 0.000003495 0.000002059 0.000000372 -0.000005150 -0.000006513 -0.000011338 0.000004436 0.000006360 0.000000265 -0.000004243 -0.000003439 0.000014913 -0.000000941 0.000021525 -0.000021398 -0.000005614 0.000001214 -0.000005774 0.000001286 -0.000006948 0.000000793 0.000004154 0.000010247 0.000004821 -0.000005265 0.000000367 0.000002751 0.000003497 -0.000027746 -0.000012506 0.000013690 -0.000015543 -0.000021522 -0.000023368 0.000001124 0.000003964 0.000002554 0.000024905 0.000008678 0.000014327 -0.000000003 0.000014065 0.000015037 0.000016953 0.000008791 -0.000016015 -0.000005895 -0.000007384 -0.000000585 0.000000395 0.000002498 0.000000297 0.000002084 0.000001715 -0.000000064 -0.000000861 0.000001395 0.000001776 -0.000008496 -0.000009305 -0.000004299 0.000000682 0.000000536 0.000001017 0.000001606 0.000001832 0.000002671 0.000005371 0.000003403 -0.000000235 -0.000000824 0.000011079 -0.000002761 -0.000002729 0.000006003 -0.000001953 0.000000746 0.000001644 -0.000000612 -0.000004619 -0.000000818 0.000000165 278.95250000000004 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:-2.0513,.4305,.6011;-3.7518,-.9586,.2191;-4.2719,.2922,.3507;-4.2351,-1.9103,.023;-5.295,.6493,.2959;-2.3875,-.843,.3781;-1.6922,-1.613,.2752;-3.1978,1.1233,.5824;-3.182,2.1338,.6965;1.4293,.9794,-.3444;.1394,3.163,-.1253;1.3822,2.4621,-.5976;-.6305,1.1313,.9216;2.2749,3.0372,-1.178;-.4837,1.0716,2.1447;1.0801,-1.8484,1.3594;.2955,-1.739,2.1067;2.4021,-1.4123,1.8118;.6816,-2.5066,.1289;2.6209,-1.0951,2.9582;-.4929,-2.7362,-.1445;1.6633,-2.8523,-.6906;3.3317,-1.3565,.8494;4.6056,-.8837,1.2482;5.2375,-.917,.3536;4.5403,.147,1.6271;5.0318,-1.5178,2.039;1.2882,-3.447,-1.9208;2.2219,-3.6415,-2.4595;.7424,-4.3866,-1.7535;.6485,-2.768,-2.5027;-.7854,2.591,.5261;.5227,.3659,.2913;2.3123,.4524,-.7458;.0832,4.2281,-.4152; Gaussian 16 GINC-BERON214 GRUFOR coments ES64L-G16RevC.02 99 C1[X(C11H14BN4O5)] 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 0 278.95250000000004 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:-2.0513,.4305,.6011;-3.7518,-.9586,.2191;-4.2719,.2922,.3507;-4.2351,-1.9103,.023;-5.295,.6493,.2959;-2.3875,-.843,.3781;-1.6922,-1.613,.2752;-3.1978,1.1233,.5825;-3.182,2.1338,.6965;1.4293,.9794,-.3444;.1394,3.163,-.1253;1.3822,2.4621,-.5976;-.6305,1.1313,.9216;2.2749,3.0372,-1.178;-.4837,1.0716,2.1447;1.0801,-1.8484,1.3594;.2955,-1.739,2.1067;2.4021,-1.4123,1.8118;.6816,-2.5066,.1289;2.6209,-1.0951,2.9582;-.4929,-2.7362,-.1445;1.6633,-2.8523,-.6906;3.3317,-1.3565,.8494;4.6056,-.8837,1.2482;5.2375,-.917,.3536;4.5403,.147,1.6271;5.0318,-1.5178,2.039;1.2882,-3.447,-1.9208;2.2219,-3.6415,-2.4595;.7424,-4.3866,-1.7535;.6485,-2.768,-2.5027;-.7854,2.591,.5261;.5227,.3659,.2913;2.3123,.4524,-.7458;.0832,4.2281,-.4152; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 1 1 14 1 14 1 12 12 12 11 16 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 14 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 3 0 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "19_p_2COOMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 13 13 13 15 16 16 16 18 18 19 19 22 23 24 24 24 28 28 28 6 8 13 3 4 6 5 8 7 21 9 12 33 34 12 32 35 14 15 32 33 16 17 18 19 20 23 21 22 28 24 25 26 27 29 30 31 1.3358 1.3397 1.6163 1.3609 1.0853 1.3784 1.0851 1.3778 1.0425 1.696 1.017 1.5049 1.2659 1.1038 1.5029 1.2676 1.1053 1.2102 1.2333 1.5202 1.5208 3.4042 1.089 1.4638 1.4513 1.2094 1.3392 1.2275 1.3246 1.417 1.4162 1.0958 1.1001 1.0996 1.0953 1.0994 1.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 33 12 12 32 10 10 11 1 1 1 15 15 32 13 15 15 15 17 17 18 16 16 20 16 16 21 7 19 18 23 23 23 25 25 26 22 22 22 29 29 30 11 10 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 16 16 16 16 16 16 18 18 18 19 19 19 21 22 23 24 24 24 24 24 24 28 28 28 28 28 28 32 33 8 13 13 4 6 6 5 8 8 2 7 7 21 3 9 9 33 34 34 32 35 35 11 14 14 15 32 33 32 33 33 16 17 18 19 18 19 19 20 23 23 21 22 22 19 28 24 25 26 27 26 27 27 29 30 31 30 31 31 13 13 105.9808 131.8875 122.0576 130.7868 106.8591 122.3534 131.1433 105.8295 123.0268 110.3829 123.5559 125.9269 170.1322 110.9474 119.9342 129.0757 122.6525 115.7367 121.6104 123.6622 114.1463 122.1771 115.6274 121.7199 122.6214 106.2774 105.9731 111.4794 108.4574 107.2391 116.9143 82.3815 54.8712 95.0524 117.2927 114.1201 115.443 130.1758 122.309 114.6579 123.005 122.4359 116.0673 121.4967 119.8406 116.7761 115.8441 106.1835 110.8791 111.0162 110.1208 110.2433 108.3991 106.0169 110.9697 110.7483 110.2623 110.2058 108.6306 119.5161 120.4846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 33 33 34 34 12 34 32 32 35 35 12 35 1 32 33 1 15 33 1 15 32 13 13 13 15 15 17 17 19 19 15 15 17 17 18 18 16 20 16 22 16 21 19 19 19 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 19 19 19 19 22 22 22 23 23 23 6 6 6 6 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 7 7 21 12 12 12 12 33 33 12 12 12 12 32 32 15 15 15 32 32 32 33 33 33 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 23 23 21 21 22 22 28 28 28 24 24 24 2 7 2 7 3 9 3 9 15 32 33 15 32 33 5 8 5 8 1 7 1 7 1 9 1 9 21 21 19 11 14 11 14 13 13 10 14 10 14 13 13 16 16 16 11 11 11 10 10 10 17 18 19 20 23 20 23 20 23 21 22 21 22 21 22 24 24 7 7 28 28 29 30 31 25 26 27 -0.0752 175.9325 176.7561 -7.2362 0.1698 -177.6625 -177.0471 5.1206 -86.9726 157.7725 29.5579 89.4325 -25.8223 -154.037 0.2013 -179.5488 179.8935 0.1434 -0.0456 -175.9369 179.6785 3.7872 -0.1983 177.3818 -179.9738 -2.3937 -69.5762 105.8011 85.2496 -3.896 178.0878 176.3538 -1.6624 -4.2663 175.4695 4.6408 -177.3627 -174.0004 3.9961 2.8988 -178.5661 91.4024 -155.0393 -27.9385 -135.7742 110.4668 -10.8533 133.733 -110.3241 11.6328 -129.3161 114.618 -26.1328 61.0428 -117.0828 7.4369 -170.6887 -166.3387 15.5357 -50.8431 129.2881 11.021 -168.8478 -175.2704 4.8609 177.4383 -0.6726 37.2205 -142.9178 -177.5171 2.6128 178.97 -61.3021 59.4311 179.1923 -61.1993 59.3605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00153 0.00244 0.00279 0.00292 0.00293 0.00397 0.00485 0.00585 0.00870 0.00907 0.01024 0.01071 0.01256 0.01329 0.01418 0.01790 0.01943 0.02016 0.02052 0.02139 0.03047 0.03200 0.03441 0.03954 0.04280 0.04524 0.04546 0.05178 0.05237 0.05619 0.05906 0.06738 0.07119 0.08190 0.08203 0.08442 0.08447 0.09883 0.10312 0.10516 0.10735 0.11878 0.12467 0.13079 0.13269 0.13359 0.13785 0.15169 0.16285 0.18917 0.18988 0.19071 0.19120 0.19884 0.20259 0.21550 0.21948 0.22513 0.23036 0.23583 0.23815 0.25354 0.25526 0.25762 0.25803 0.26795 0.28021 0.29175 0.30748 0.33366 0.34028 0.34459 0.34558 0.34614 0.34618 0.35545 0.35691 0.35904 0.36789 0.37595 0.38146 0.38448 0.38571 0.40138 0.40272 0.42035 0.46143 0.46846 0.47226 0.48626 0.49728 0.52037 0.60184 0.68321 0.77715 0.81911 0.90377 0.90710 Angle between quadratic step and forces= 75.44 degrees. 1 2 0.00036283 0.00000020 0.00000019 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.52438 2.53174 3.05438 2.57181 2.05088 2.60487 2.05045 2.60360 1.97012 3.20489 1.92189 2.84387 2.39212 2.08595 2.84012 2.39546 2.08862 2.28686 2.33063 2.87278 2.87396 6.43293 2.05799 2.76618 2.74250 2.28547 2.53071 2.31973 2.50316 2.67773 2.67619 2.07067 2.07885 2.07798 2.06982 2.07761 2.07782 1.84971 2.30187 2.13031 2.28266 1.86504 2.13547 2.28888 1.84707 2.14722 1.92654 2.15646 2.19784 2.96937 1.93640 2.09325 2.25280 2.14069 2.01999 2.12250 2.15831 1.99223 2.13239 2.01808 2.12441 2.14015 1.85489 1.84958 1.94568 1.89294 1.87168 2.04054 1.43783 0.95768 1.65898 2.04714 1.99177 2.01486 2.27200 2.13470 2.00116 2.14684 2.13691 2.02576 2.12052 2.09161 2.03813 2.02186 1.85325 1.93520 1.93760 1.92197 1.92411 1.89192 1.85034 1.93679 1.93292 1.92444 1.92345 1.89596 2.08595 2.10285 -0.00131 3.07060 3.08498 -0.12630 0.00296 -3.10080 -3.09006 0.08937 -1.51796 2.75365 0.51588 1.56089 -0.45068 -2.68845 0.00351 -3.13372 3.13973 0.00250 -0.00080 -3.07068 3.13598 0.06610 -0.00346 3.09590 -3.14114 -0.04178 -1.21433 1.84658 1.48789 -0.06800 3.10822 3.07795 -0.02901 -0.07446 3.06252 0.08100 -3.09556 -3.03688 0.06975 0.05059 -3.11657 1.59527 -2.70595 -0.48762 -2.36971 1.92801 -0.18943 2.33408 -1.92552 0.20303 -2.25699 2.00046 -0.45610 1.06540 -2.04348 0.12980 -2.97908 -2.90316 0.27115 -0.88738 2.25650 0.19235 -2.94695 -3.05905 0.08484 3.09688 -0.01174 0.64962 -2.49439 -3.09826 0.04560 3.12362 -1.06992 1.03727 3.12750 -1.06813 1.03604 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 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 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00005 0.00014 -0.00000 0.00004 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00006 -0.00005 0.00036 0.00001 -0.00005 0.00001 0.00000 0.00006 -0.00004 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00007 0.00008 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00008 -0.00010 0.00009 0.00001 -0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00006 -0.00003 -0.00001 -0.00004 0.00005 -0.00007 -0.00003 0.00000 -0.00002 0.00011 -0.00001 -0.00015 -0.00005 0.00006 0.00008 -0.00003 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00003 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00001 -0.00005 0.00005 -0.00005 0.00006 0.00002 -0.00001 0.00003 -0.00002 0.00017 0.00012 -0.00002 0.00020 -0.00013 0.00009 -0.00033 -0.00027 -0.00024 -0.00017 -0.00011 -0.00008 -0.00007 -0.00011 0.00007 0.00002 -0.00003 0.00002 0.00009 0.00013 0.00000 -0.00024 -0.00004 -0.00029 0.00029 0.00024 -0.00028 -0.00007 -0.00008 -0.00006 -0.00007 0.00002 -0.00000 0.00009 0.00010 0.00009 0.00009 -0.00006 -0.00005 0.00006 -0.00001 0.00004 0.00002 0.00012 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00009 -0.00001 0.00014 0.00017 0.00016 0.00019 0.00033 0.00036 0.00011 0.00009 0.00008 0.00006 -0.00009 -0.00011 0.00020 0.00023 -0.00011 -0.00009 -0.00002 -0.00004 0.00114 0.00119 0.00123 -0.00025 -0.00027 -0.00027 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00005 0.00014 -0.00000 0.00004 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00006 -0.00005 0.00036 0.00001 -0.00005 0.00001 0.00000 0.00006 -0.00004 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00007 0.00008 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00008 -0.00010 0.00009 0.00001 -0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00006 -0.00003 -0.00001 -0.00004 0.00005 -0.00007 -0.00003 0.00000 -0.00002 0.00011 -0.00001 -0.00015 -0.00005 0.00006 0.00008 -0.00003 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00003 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00001 -0.00005 0.00005 -0.00005 0.00006 0.00002 -0.00001 0.00003 -0.00002 0.00017 0.00012 -0.00002 0.00020 -0.00013 0.00009 -0.00033 -0.00027 -0.00024 -0.00017 -0.00011 -0.00008 -0.00007 -0.00011 0.00007 0.00002 -0.00003 0.00002 0.00009 0.00013 0.00000 -0.00024 -0.00004 -0.00029 0.00029 0.00024 -0.00028 -0.00007 -0.00008 -0.00006 -0.00007 0.00002 -0.00000 0.00009 0.00010 0.00009 0.00009 -0.00006 -0.00005 0.00006 -0.00001 0.00004 0.00002 0.00012 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00009 -0.00001 0.00014 0.00017 0.00016 0.00019 0.00033 0.00036 0.00011 0.00009 0.00008 0.00006 -0.00009 -0.00011 0.00020 0.00023 -0.00011 -0.00009 -0.00002 -0.00004 0.00114 0.00119 0.00123 -0.00025 -0.00027 -0.00027 2.52436 2.53173 3.05441 2.57181 2.05088 2.60489 2.05045 2.60361 1.97007 3.20503 1.92189 2.84391 2.39211 2.08595 2.84010 2.39547 2.08862 2.28685 2.33064 2.87284 2.87391 6.43329 2.05799 2.76613 2.74251 2.28547 2.53077 2.31969 2.50314 2.67775 2.67616 2.07068 2.07886 2.07798 2.06982 2.07760 2.07782 1.84971 2.30180 2.13039 2.28268 1.86503 2.13547 2.28888 1.84707 2.14723 1.92656 2.15654 2.19774 2.96946 1.93640 2.09324 2.25279 2.14071 2.01995 2.12252 2.15829 1.99228 2.13236 2.01807 2.12437 2.14020 1.85482 1.84955 1.94569 1.89292 1.87178 2.04053 1.43768 0.95763 1.65904 2.04722 1.99174 2.01488 2.27198 2.13473 2.00114 2.14682 2.13688 2.02573 2.12057 2.09165 2.03810 2.02186 1.85326 1.93523 1.93760 1.92193 1.92412 1.89191 1.85033 1.93680 1.93287 1.92448 1.92340 1.89602 2.08597 2.10284 -0.00129 3.07058 3.08514 -0.12618 0.00295 -3.10059 -3.09019 0.08946 -1.51829 2.75338 0.51565 1.56072 -0.45080 -2.68853 0.00345 -3.13383 3.13980 0.00252 -0.00082 -3.07066 3.13607 0.06623 -0.00346 3.09565 -3.14118 -0.04207 -1.21404 1.84681 1.48761 -0.06807 3.10814 3.07790 -0.02908 -0.07445 3.06252 0.08109 -3.09547 -3.03679 0.06984 0.05054 -3.11662 1.59533 -2.70596 -0.48758 -2.36969 1.92812 -0.18943 2.33406 -1.92555 0.20305 -2.25697 2.00056 -0.45611 1.06554 -2.04331 0.12995 -2.97889 -2.90283 0.27151 -0.88727 2.25660 0.19244 -2.94689 -3.05914 0.08472 3.09708 -0.01150 0.64951 -2.49448 -3.09828 0.04556 3.12475 -1.06873 1.03850 3.12725 -1.06840 1.03576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.002314 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.795728e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 385 A 364 A 364 623 385 77 76 1693.7027437142 35 35 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0244928236 0.000000 2.228730 0.000000 2.238963 1.360942 0.000000 3.253097 1.085281 2.227037 0.000000 3.265406 2.229948 1.085052 2.783808 0.000000 1.335844 1.378436 2.200087 2.163110 3.269182 0.000000 2.100234 2.161806 3.207829 2.572610 4.254260 1.042544 0.000000 1.339738 2.184798 1.377767 3.254548 2.169139 2.136547 3.138276 0.000000 2.046718 3.180487 2.167735 4.232924 2.613234 3.097433 4.054103 1.017020 0.000000 3.648271 5.560347 5.784417 6.369559 6.762819 4.290793 4.104681 4.721230 4.866276 0.000000 3.576833 5.678736 5.284731 6.700561 6.002456 4.763061 5.130869 3.974718 3.573051 2.545596 0.000000 4.165694 6.223003 6.129967 7.145419 6.976343 5.107413 5.178809 4.915379 4.755453 1.504913 1.502925 0.000000 1.616310 3.821475 3.780180 4.801255 4.730909 2.698170 3.012680 2.589606 2.750634 2.422526 2.411786 2.851298 0.000000 5.354976 7.364709 7.261722 8.264389 8.073276 6.262142 6.282807 6.059065 5.840177 2.375766 2.384156 1.210154 4.059787 0.000000 2.291502 4.302348 4.263360 5.240844 5.171580 3.226596 3.487491 3.132025 3.241390 3.140618 3.148832 3.596548 1.233314 4.744817 0.000000 3.946313 5.043700 5.851715 5.480923 6.928990 3.741314 2.986005 5.266371 5.870490 3.319797 5.310672 4.743560 3.463546 5.633319 3.404160 0.000000 3.532784 4.533506 5.298090 4.989713 6.343227 3.314984 2.705758 4.766451 5.392611 3.831815 5.388480 5.113043 3.240425 6.125237 2.916825 1.089040 0.000000 4.969358 6.372878 7.041485 6.892060 8.111369 5.031886 4.377776 6.268971 6.708343 3.363885 5.459490 4.675132 4.057015 5.362171 3.822130 1.463798 2.152116 0.000000 4.039589 4.696787 5.693825 4.953869 6.760758 3.499858 2.540662 5.332181 6.064949 3.596583 5.701188 5.070187 3.947729 5.914384 4.269093 1.451270 2.156430 2.643842 0.000000 5.450934 6.937794 7.498943 7.502312 8.531873 5.639541 5.105839 6.665063 7.015381 4.078036 5.813566 5.179982 4.435814 5.856909 3.872352 2.344749 2.558750 1.209419 3.709213 0.000000 3.607328 3.730018 4.868019 3.835950 5.892077 2.728929 1.695953 4.768812 5.626409 4.188185 5.933106 5.544724 4.014166 6.485436 4.443009 2.350341 2.585354 3.736437 1.227549 4.692094 0.000000 5.122776 5.808319 6.796908 6.015573 7.851869 4.646250 3.705086 6.407502 7.089572 3.854413 6.231030 5.322637 4.871291 5.941156 5.295759 2.355901 3.306816 2.980153 1.324614 4.161517 2.227221 0.000000 5.677255 7.122598 7.796223 7.631883 8.874092 5.761457 5.063082 6.989633 7.391497 3.240446 5.618435 4.525078 4.679037 4.952919 4.704326 2.360471 3.308411 1.339193 2.977361 2.240672 4.185523 2.718894 0.000000 6.816155 8.420880 8.999900 8.984056 10.063767 7.047119 6.414134 8.084834 8.370010 4.011991 6.181352 4.999192 5.619944 5.166380 5.525204 3.656856 4.477252 2.335057 4.391426 2.628279 5.600554 4.036301 1.416178 0.000000 7.416470 8.990459 9.586014 9.530316 10.648551 7.625406 6.965050 8.681619 8.961837 4.311173 6.547300 5.214162 6.241179 5.172893 6.316259 4.377630 5.307802 3.226632 4.830508 3.696238 6.032854 4.196560 2.017733 1.095753 0.000000 6.676941 8.483127 8.905303 9.154935 9.937670 7.108702 6.615815 7.869064 8.027911 3.775918 5.615578 4.503643 5.310696 4.620980 5.134481 4.003291 4.669590 2.652787 4.916884 2.645475 6.065013 4.758650 2.079955 1.100083 1.800052 0.000000 7.485571 8.987605 9.627328 9.491786 10.694790 7.632815 6.952158 8.764926 9.088691 4.989437 7.108456 6.009296 6.350471 6.220727 6.094041 4.023384 4.741985 2.641602 4.852891 2.614599 6.064192 4.536350 2.081270 1.099619 1.801014 1.784089 0.000000 5.705046 6.014457 7.075070 6.053704 8.064301 5.057345 4.131493 6.875979 7.614414 4.700879 6.945236 6.056172 5.720307 6.600733 6.331356 3.654965 4.485982 4.394683 2.335302 5.577836 2.613973 1.416992 4.027379 5.255312 5.212571 6.006714 5.780675 0.000000 6.648935 7.075167 8.095704 7.131104 9.083339 6.093410 5.187827 7.831358 8.515681 5.143408 7.489104 6.436268 6.507500 6.800694 7.122641 4.370689 5.308567 4.821380 3.218710 5.999551 3.680837 2.015944 4.171493 5.199484 4.942723 6.035572 5.713313 1.095302 0.000000 6.045891 5.986670 7.173677 5.836389 8.124690 5.186196 4.211361 7.165261 7.994941 5.590269 7.746681 6.974924 6.283931 7.602070 6.818400 4.030650 4.702165 4.930697 2.661026 6.046645 2.614992 2.081262 4.760263 6.017005 6.056695 6.812142 6.403991 1.099425 1.800693 0.000000 5.210796 5.481279 6.458833 5.564533 7.405054 4.606657 3.811751 6.281261 6.995357 4.394434 6.409993 5.614386 5.344711 6.172501 6.133707 3.993446 4.736038 4.850575 2.644731 6.042381 2.620055 2.078640 4.519764 5.768782 5.713521 6.379560 6.434563 1.099533 1.800163 1.786080 0.000000 2.505163 4.636081 4.179839 5.693445 4.915266 3.792180 4.307981 2.824332 2.445791 2.873995 1.267623 2.444928 1.520212 3.531055 2.240378 4.886927 4.734440 5.276333 5.319341 5.577211 5.377236 6.091416 5.712923 6.454266 6.972207 5.962200 7.280874 6.837007 7.536658 7.497786 6.320438 0.000000 2.593373 4.475615 4.795549 5.281114 5.824632 3.152482 2.970239 3.807969 4.124888 1.265857 2.853812 2.433684 1.520837 3.516312 2.223905 2.520818 2.788870 3.001037 2.881531 3.694494 3.293166 3.552739 3.341936 4.375749 4.886668 4.239457 5.189888 4.474171 5.149148 5.178392 4.200454 2.591730 0.000000 4.566751 6.300392 6.676776 7.002974 7.680799 5.002860 4.619976 5.707473 5.924070 1.103839 3.528983 2.219440 3.449787 2.620897 4.068870 3.353172 4.123870 3.166489 3.489981 4.026127 4.289279 3.368284 2.618404 3.319726 3.411952 3.269258 4.362669 4.199373 4.439024 5.186090 4.028129 3.973247 2.070173 0.000000 4.473346 6.481612 5.919901 7.517986 6.499128 5.696437 6.143881 4.625995 4.035286 3.517267 1.105252 2.199858 3.447687 2.608404 4.103385 6.408311 6.481581 6.492409 6.783118 6.793856 6.993386 7.259788 6.583301 7.024914 7.323316 6.379017 7.970428 7.913688 8.407367 8.742900 7.322733 2.078622 3.950788 4.397040 0.000000 C11H14BN4O5(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 0 278.95250000000004 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:2.4875,-.1794,-.4256;3.6004,-2.0913,-.1548;4.5236,-1.1042,-.3149;3.7233,-3.1572,.0079;5.6081,-1.1355,-.323;2.3601,-1.4944,-.2278;1.4432,-1.9693,-.084;3.8047,.06,-.4766;4.1435,1.0127,-.5864;-.5088,1.5469,.7371;1.4596,3.1342,.4444;.078,2.9092,.9914;1.3938,.9884,-.6546;-.5164,3.7492,1.6281;1.1655,1.0155,-1.8663;-1.2882,-1.1768,-.9935;-.5604,-1.3347,-1.7881;-2.3918,-.2881,-1.3612;-1.0806,-1.9643,.2077;-2.5485,.1148,-2.4907;-.0514,-2.6031,.4065;-2.0723,-1.9589,1.0858;-3.1836,.0703,-.3424;-4.2261,.9749,-.6594;-4.7761,1.1459,.2728;-3.8197,1.9242,-1.0386;-4.8949,.5536,-1.4239;-1.8639,-2.6787,2.2885;-2.7731,-2.542,2.8838;-1.6992,-3.7464,2.0845;-.992,-2.2862,2.8313;2.081,2.2873,-.2652;.0817,.6674,.0442;-1.497,1.3582,1.1914;1.9082,4.1022,.7334; 0.3617056 0.2471132 0.1821977 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= 384 384 384 384 384 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -1046.46480080356 -1046.46480080 1 0.7591 1.036984781024e+03 -5.830371330478e+03 2.053243497760e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572558032 LenY= 1572409366 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. 0.7591 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10585 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.40D-14 1.00D-09 XBig12= 1.96D+02 6.40D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.40D-14 1.00D-09 XBig12= 2.74D+01 1.46D+00. 105 vectors produced by pass 2 Test12= 4.40D-14 1.00D-09 XBig12= 1.02D+00 2.31D-01. 105 vectors produced by pass 3 Test12= 4.40D-14 1.00D-09 XBig12= 1.96D-02 2.22D-02. 105 vectors produced by pass 4 Test12= 4.40D-14 1.00D-09 XBig12= 3.85D-04 4.88D-03. 105 vectors produced by pass 5 Test12= 4.40D-14 1.00D-09 XBig12= 5.82D-06 2.98D-04. 105 vectors produced by pass 6 Test12= 4.40D-14 1.00D-09 XBig12= 6.95D-08 2.92D-05. 75 vectors produced by pass 7 Test12= 4.40D-14 1.00D-09 XBig12= 6.66D-10 2.00D-06. 20 vectors produced by pass 8 Test12= 4.40D-14 1.00D-09 XBig12= 4.85D-12 1.61D-07. 3 vectors produced by pass 9 Test12= 4.40D-14 1.00D-09 XBig12= 3.85D-14 1.19D-08. 2 vectors produced by pass 10 Test12= 4.40D-14 1.00D-09 XBig12= 4.64D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 835 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.245 0.538 207.694 -5.588 17.764 137.319 195.426 -13.805 208.229 -15.527 19.747 167.829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H N H N H C C C B O H C H C C O O O O C H H H C H H H N N H H 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 1 1 0.00090 0.00001 0.00016 0.00000 0.00000 0.00063 -0.00009 -0.00027 0.00000 -0.01040 -0.00173 0.01209 -0.00258 0.00045 0.00023 0.15121 -0.01038 -0.04530 -0.03744 0.03656 0.02768 0.00536 -0.00194 -0.00111 0.00003 0.00064 0.00055 -0.00185 0.00001 0.00099 0.00091 0.00268 0.24677 0.00394 0.00055 1.01266 0.01340 0.18058 0.01326 0.00431 0.20468 -0.38645 -0.08663 0.01462 -11.68740 -1.93970 13.58804 -3.69506 -0.27056 1.01212 169.98788 -46.38228 -50.92199 -42.08453 -22.16525 -16.78144 -3.25047 1.17544 -1.25100 0.13797 2.87924 2.45144 -2.08218 0.04925 4.44324 4.06679 0.86595 79.73317 17.60956 2.43833 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AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:-2.0513,.4305,.6011;-3.7518,-.9586,.2191;-4.2719,.2922,.3507;-4.2351,-1.9103,.023;-5.295,.6493,.2959;-2.3875,-.843,.3781;-1.6922,-1.613,.2752;-3.1978,1.1233,.5825;-3.182,2.1338,.6965;1.4293,.9794,-.3444;.1394,3.163,-.1253;1.3822,2.4621,-.5976;-.6305,1.1313,.9216;2.2749,3.0372,-1.178;-.4837,1.0716,2.1447;1.0801,-1.8484,1.3594;.2955,-1.739,2.1067;2.4021,-1.4123,1.8118;.6816,-2.5066,.1289;2.6209,-1.0951,2.9582;-.4929,-2.7362,-.1445;1.6633,-2.8523,-.6906;3.3317,-1.3565,.8494;4.6056,-.8837,1.2482;5.2375,-.917,.3536;4.5403,.147,1.6271;5.0318,-1.5178,2.039;1.2882,-3.447,-1.9208;2.2219,-3.6415,-2.4595;.7424,-4.3866,-1.7535;.6485,-2.768,-2.5027;-.7854,2.591,.5261;.5227,.3659,.2913;2.3123,.4524,-.7458;.0832,4.2281,-.4152; chk=19_p_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 1 1 14 1 14 1 12 12 12 11 16 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 14 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 3 0 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "19_p_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 966 A 847 A 847 1309 966 77 76 1693.7027437142 35 35 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0244928236 0.000000 2.228730 0.000000 2.238963 1.360942 0.000000 3.253097 1.085281 2.227037 0.000000 3.265406 2.229948 1.085052 2.783808 0.000000 1.335844 1.378436 2.200087 2.163110 3.269182 0.000000 2.100234 2.161806 3.207829 2.572610 4.254260 1.042544 0.000000 1.339738 2.184798 1.377767 3.254548 2.169139 2.136547 3.138276 0.000000 2.046718 3.180487 2.167735 4.232924 2.613234 3.097433 4.054103 1.017020 0.000000 3.648271 5.560347 5.784417 6.369559 6.762819 4.290793 4.104681 4.721230 4.866276 0.000000 3.576833 5.678736 5.284731 6.700561 6.002456 4.763061 5.130869 3.974718 3.573051 2.545596 0.000000 4.165694 6.223003 6.129967 7.145419 6.976343 5.107413 5.178809 4.915379 4.755453 1.504913 1.502925 0.000000 1.616310 3.821475 3.780180 4.801255 4.730909 2.698170 3.012680 2.589606 2.750634 2.422526 2.411786 2.851298 0.000000 5.354976 7.364709 7.261722 8.264389 8.073276 6.262142 6.282807 6.059065 5.840177 2.375766 2.384156 1.210154 4.059787 0.000000 2.291502 4.302348 4.263360 5.240844 5.171580 3.226596 3.487491 3.132025 3.241390 3.140618 3.148832 3.596548 1.233314 4.744817 0.000000 3.946313 5.043700 5.851715 5.480923 6.928990 3.741314 2.986005 5.266371 5.870490 3.319797 5.310672 4.743560 3.463546 5.633319 3.404160 0.000000 3.532784 4.533506 5.298090 4.989713 6.343227 3.314984 2.705758 4.766451 5.392611 3.831815 5.388480 5.113043 3.240425 6.125237 2.916825 1.089040 0.000000 4.969358 6.372878 7.041485 6.892060 8.111369 5.031886 4.377776 6.268971 6.708343 3.363885 5.459490 4.675132 4.057015 5.362171 3.822130 1.463798 2.152116 0.000000 4.039589 4.696787 5.693825 4.953869 6.760758 3.499858 2.540662 5.332181 6.064949 3.596583 5.701188 5.070187 3.947729 5.914384 4.269093 1.451270 2.156430 2.643842 0.000000 5.450934 6.937794 7.498943 7.502312 8.531873 5.639541 5.105839 6.665063 7.015381 4.078036 5.813566 5.179982 4.435814 5.856909 3.872352 2.344749 2.558750 1.209419 3.709213 0.000000 3.607328 3.730018 4.868019 3.835950 5.892077 2.728929 1.695953 4.768812 5.626409 4.188185 5.933106 5.544724 4.014166 6.485436 4.443009 2.350341 2.585354 3.736437 1.227549 4.692094 0.000000 5.122776 5.808319 6.796908 6.015573 7.851869 4.646250 3.705086 6.407502 7.089572 3.854413 6.231030 5.322637 4.871291 5.941156 5.295759 2.355901 3.306816 2.980153 1.324614 4.161517 2.227221 0.000000 5.677255 7.122598 7.796223 7.631883 8.874092 5.761457 5.063082 6.989633 7.391497 3.240446 5.618435 4.525078 4.679037 4.952919 4.704326 2.360471 3.308411 1.339193 2.977361 2.240672 4.185523 2.718894 0.000000 6.816155 8.420880 8.999900 8.984056 10.063767 7.047119 6.414134 8.084834 8.370010 4.011991 6.181352 4.999192 5.619944 5.166380 5.525204 3.656856 4.477252 2.335057 4.391426 2.628279 5.600554 4.036301 1.416178 0.000000 7.416470 8.990459 9.586014 9.530316 10.648551 7.625406 6.965050 8.681619 8.961837 4.311173 6.547300 5.214162 6.241179 5.172893 6.316259 4.377630 5.307802 3.226632 4.830508 3.696238 6.032854 4.196560 2.017733 1.095753 0.000000 6.676941 8.483127 8.905303 9.154935 9.937670 7.108702 6.615815 7.869064 8.027911 3.775918 5.615578 4.503643 5.310696 4.620980 5.134481 4.003291 4.669590 2.652787 4.916884 2.645475 6.065013 4.758650 2.079955 1.100083 1.800052 0.000000 7.485571 8.987605 9.627328 9.491786 10.694790 7.632815 6.952158 8.764926 9.088691 4.989437 7.108456 6.009296 6.350471 6.220727 6.094041 4.023384 4.741985 2.641602 4.852891 2.614599 6.064192 4.536350 2.081270 1.099619 1.801014 1.784089 0.000000 5.705046 6.014457 7.075070 6.053704 8.064301 5.057345 4.131493 6.875979 7.614414 4.700879 6.945236 6.056172 5.720307 6.600733 6.331356 3.654965 4.485982 4.394683 2.335302 5.577836 2.613973 1.416992 4.027379 5.255312 5.212571 6.006714 5.780675 0.000000 6.648935 7.075167 8.095704 7.131104 9.083339 6.093410 5.187827 7.831358 8.515681 5.143408 7.489104 6.436268 6.507500 6.800694 7.122641 4.370689 5.308567 4.821380 3.218710 5.999551 3.680837 2.015944 4.171493 5.199484 4.942723 6.035572 5.713313 1.095302 0.000000 6.045891 5.986670 7.173677 5.836389 8.124690 5.186196 4.211361 7.165261 7.994941 5.590269 7.746681 6.974924 6.283931 7.602070 6.818400 4.030650 4.702165 4.930697 2.661026 6.046645 2.614992 2.081262 4.760263 6.017005 6.056695 6.812142 6.403991 1.099425 1.800693 0.000000 5.210796 5.481279 6.458833 5.564533 7.405054 4.606657 3.811751 6.281261 6.995357 4.394434 6.409993 5.614386 5.344711 6.172501 6.133707 3.993446 4.736038 4.850575 2.644731 6.042381 2.620055 2.078640 4.519764 5.768782 5.713521 6.379560 6.434563 1.099533 1.800163 1.786080 0.000000 2.505163 4.636081 4.179839 5.693445 4.915266 3.792180 4.307981 2.824332 2.445791 2.873995 1.267623 2.444928 1.520212 3.531055 2.240378 4.886927 4.734440 5.276333 5.319341 5.577211 5.377236 6.091416 5.712923 6.454266 6.972207 5.962200 7.280874 6.837007 7.536658 7.497786 6.320438 0.000000 2.593373 4.475615 4.795549 5.281114 5.824632 3.152482 2.970239 3.807969 4.124888 1.265857 2.853812 2.433684 1.520837 3.516312 2.223905 2.520818 2.788870 3.001037 2.881531 3.694494 3.293166 3.552739 3.341936 4.375749 4.886668 4.239457 5.189888 4.474171 5.149148 5.178392 4.200454 2.591730 0.000000 4.566751 6.300392 6.676776 7.002974 7.680799 5.002860 4.619976 5.707473 5.924070 1.103839 3.528983 2.219440 3.449787 2.620897 4.068870 3.353172 4.123870 3.166489 3.489981 4.026127 4.289279 3.368284 2.618404 3.319726 3.411952 3.269258 4.362669 4.199373 4.439024 5.186090 4.028129 3.973247 2.070173 0.000000 4.473346 6.481612 5.919901 7.517986 6.499128 5.696437 6.143881 4.625995 4.035286 3.517267 1.105252 2.199858 3.447687 2.608404 4.103385 6.408311 6.481581 6.492409 6.783118 6.793856 6.993386 7.259788 6.583301 7.024914 7.323316 6.379017 7.970428 7.913688 8.407367 8.742900 7.322733 2.078622 3.950788 4.397040 0.000000 C11H14BN4O5(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 0 278.95250000000004 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,33,32,14;24,28,16,18,19,20,21,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,10.2,11.2,12.1;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3B4O1HC3HC3C3O1O1OOCHHHCHHHN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;;s16;s16;s16;s18;s19;s19;s18;s23;s24;s24;s24;s22;s28;s28;s28;s11s13;s10s13;s10;s11;/rC:2.4875,-.1794,-.4256;3.6004,-2.0913,-.1548;4.5236,-1.1042,-.3149;3.7233,-3.1572,.0079;5.6081,-1.1355,-.323;2.3601,-1.4944,-.2278;1.4432,-1.9693,-.084;3.8047,.06,-.4766;4.1435,1.0127,-.5864;-.5088,1.5469,.7371;1.4596,3.1342,.4444;.078,2.9092,.9914;1.3938,.9884,-.6546;-.5164,3.7492,1.6281;1.1655,1.0155,-1.8663;-1.2882,-1.1768,-.9935;-.5604,-1.3347,-1.7881;-2.3918,-.2881,-1.3612;-1.0806,-1.9643,.2077;-2.5485,.1148,-2.4907;-.0514,-2.6031,.4065;-2.0723,-1.9589,1.0858;-3.1836,.0703,-.3424;-4.2261,.9749,-.6594;-4.7761,1.1459,.2728;-3.8197,1.9242,-1.0386;-4.8949,.5536,-1.4239;-1.8639,-2.6787,2.2885;-2.7731,-2.542,2.8838;-1.6992,-3.7464,2.0845;-.992,-2.2862,2.8313;2.081,2.2873,-.2652;.0817,.6674,.0442;-1.497,1.3582,1.1914;1.9082,4.1022,.7334; 0.3617056 0.2471132 0.1821977 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= 952 952 952 952 952 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -1047.09109287048 -1047.22325893044 -0.132166059966 -1047.63155469840 -0.408295767956 -1047.63244507700 -0.000890378604 -1047.63250220197 -0.000057124972 -1047.63253201139 -0.000029809412 -1047.63253337487 -0.000001363480 -1047.63253382624 -0.000000451374 -1047.63253392057 -0.000000094332 -1047.63253396876 -0.000000048184 -1047.63253398906 -0.000000020301 -1047.63253399427 -0.000000005213 -1047.63253399520 -0.000000000929 -1047.63253399533 -0.000000000129 -1047.63253400 14 0.7591 1.042745525683e+03 -5.838024343875e+03 2.053968033306e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570977082 LenY= 1570042960 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. 0.7591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H N H N H C C C B O H C H C C O O O O C H H H C H H H N N H H 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 1 1 0.00050 0.00001 0.00014 0.00000 0.00000 0.00039 -0.00010 -0.00021 0.00000 -0.00671 -0.00131 0.00829 -0.00211 0.00036 0.00023 0.05777 -0.01015 -0.03182 -0.02913 0.01117 0.00875 0.00019 -0.00379 -0.00087 0.00002 0.00074 0.00062 -0.00141 0.00000 0.00106 0.00104 0.00021 0.18275 0.00410 0.00063 0.56273 0.01186 0.15387 0.00855 0.00542 0.12489 -0.43236 -0.06696 0.01429 -7.53908 -1.46842 9.32500 -3.02690 -0.21715 1.01472 64.94258 -45.37005 -35.76919 -32.74233 -6.77336 -5.30443 -0.11399 2.29774 -0.97249 0.10856 3.30303 2.79185 -1.58362 0.00529 4.72973 4.65643 0.06902 59.04589 18.31824 2.83617 0.20080 0.00423 0.05491 0.00305 0.00193 0.04456 -0.15428 -0.02389 0.00510 -2.69013 -0.52397 3.32739 -1.08007 -0.07748 0.36208 23.17313 -16.18916 -12.76334 -11.68328 -2.41690 -1.89275 -0.04067 0.81989 -0.34701 0.03874 1.17860 0.99620 -0.56508 0.00189 1.68768 1.66153 0.02463 21.06904 6.53640 1.01202 0.18771 0.00395 0.05133 0.00285 0.00181 0.04166 -0.14422 -0.02234 0.00477 -2.51477 -0.48981 3.11049 -1.00966 -0.07243 0.33847 21.66251 -15.13382 -11.93132 -10.92166 -2.25935 -1.76937 -0.03802 0.76644 -0.32439 0.03621 1.10177 0.93126 -0.52824 0.00176 1.57767 1.55322 0.02302 19.69559 6.11031 0.94604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.005130 0.001920 0.001564 0.001292 0.000901 0.005483 0.007787 0.001914 0.001578 -0.006493 0.001967 0.003045 0.010234 0.031666 0.000954 -0.058868 0.006207 0.004492 -0.015050 -0.060284 -0.086711 -0.043617 0.020356 0.002886 0.001531 0.000272 0.002907 -0.002101 -0.000936 -0.001739 -0.001749 0.007662 -0.080259 -0.000140 -0.000286 -0.002000 -0.000848 -0.000654 -0.000398 -0.000416 -0.001478 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3.22345 3.22868 3.22969 3.24846 3.24853 3.25519 3.26942 3.27664 3.28442 3.29381 3.29666 3.30667 3.32356 3.32633 3.33549 3.34316 3.34765 3.35454 3.35642 3.36319 3.36942 3.37475 3.37927 3.38238 3.39164 3.40659 3.40954 3.41970 3.42287 3.42995 3.43455 3.44304 3.44816 3.45191 3.46544 3.46977 3.47437 3.48220 3.49175 3.49584 3.50402 3.51613 3.51743 3.53181 3.53698 3.55006 3.55492 3.55590 3.57197 3.57764 3.58214 3.58928 3.59488 3.60936 3.61431 3.62470 3.62559 3.62902 3.65073 3.65771 3.66144 3.66496 3.66817 3.67295 3.69790 3.71155 3.71809 3.73301 3.73897 3.74551 3.74712 3.76193 3.76690 3.77115 3.77393 3.78582 3.79685 3.81874 3.83651 3.83895 3.84922 3.85585 3.86384 3.87086 3.87883 3.88621 3.89002 3.89893 3.90437 3.90701 3.91654 3.92259 3.93129 3.94283 3.94634 3.94926 3.95682 3.96824 3.97949 3.98695 3.98785 4.00138 4.01112 4.01603 4.02415 4.03628 4.05300 4.05393 4.07040 4.07921 4.09110 4.09524 4.10138 4.10904 4.12126 4.14271 4.14630 4.15101 4.15997 4.16845 4.17716 4.19054 4.19860 4.20456 4.20912 4.22415 4.23028 4.24295 4.25359 4.25764 4.28039 4.28507 4.29634 4.30282 4.31017 4.31583 4.32920 4.33574 4.33806 4.34608 4.36082 4.37142 4.37714 4.39225 4.40024 4.41032 4.41793 4.42151 4.44070 4.45334 4.45751 4.47553 4.48292 4.49582 4.50879 4.53036 4.54938 4.56932 4.57697 4.58101 4.60244 4.60971 4.61170 4.61703 4.62885 4.63488 4.65982 4.66902 4.68167 4.72632 4.72817 4.74132 4.76108 4.78661 4.79723 4.80482 4.80710 4.82857 4.83563 4.84412 4.84886 4.87251 4.87963 4.89719 4.89961 4.91504 4.92866 4.93457 4.94419 4.95233 4.97888 4.99572 5.01586 5.01889 5.03184 5.03266 5.03991 5.04577 5.04945 5.05729 5.06486 5.08372 5.09503 5.10476 5.12262 5.12929 5.15125 5.16559 5.17158 5.17580 5.18685 5.19103 5.19735 5.20877 5.22801 5.25316 5.26178 5.26409 5.27292 5.27753 5.28702 5.29371 5.29833 5.30666 5.31414 5.32201 5.33090 5.34124 5.34764 5.35831 5.37165 5.39441 5.39879 5.41844 5.42851 5.44107 5.44538 5.46352 5.47670 5.48597 5.49788 5.50222 5.52407 5.52862 5.54159 5.55802 5.56450 5.57829 5.59612 5.61306 5.62169 5.62513 5.63005 5.66774 5.67062 5.68016 5.68384 5.69774 5.70097 5.71689 5.72589 5.73128 5.76014 5.76340 5.78335 5.79539 5.81065 5.81934 5.83622 5.85257 5.88668 5.90691 5.93061 5.93551 5.95406 6.05246 6.09936 6.10545 6.15661 6.18374 6.20693 6.23605 6.24436 6.25598 6.26067 6.28297 6.32620 6.35996 6.38115 6.44605 6.47093 6.47220 6.48175 6.54484 6.57447 6.59381 6.65147 6.67634 6.71463 6.74304 6.78529 6.82752 6.83101 6.86219 6.86415 6.89939 6.91778 6.92335 6.95985 6.97593 6.99744 7.03203 7.05199 7.08365 7.16675 7.18316 7.19678 7.22194 7.27134 7.30342 7.39049 7.50565 7.56020 7.58100 7.62244 16.05171 22.98498 23.10321 23.22129 23.24459 23.36020 23.49016 23.53167 23.60873 23.64408 23.69511 23.76201 32.57780 32.74969 33.00949 33.07628 44.06037 44.09803 44.13191 44.37973 44.44483 2-A. 4.1364 -4.7434 2.3222 6.7084 -88.3906 -126.3516 -129.3522 -3.4902 -6.9815 -6.8811 26.3075 -11.6534 -14.6541 -3.4902 -6.9815 -6.8811 67.0392 -81.9534 45.7874 5.1723 -20.7538 8.6383 -2.9861 -33.4936 -13.8062 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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)|Beta|Orbitals: 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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) GINC-BERON214 GRUFOR 2024-09-30T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1047.632534 S2=0.759061 S2-1=0. 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