Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 52 53 266 (5D, 7F) def2SVP 78 78 C1[X(C8H14BN2O3)] C1[X(C8H14BN2O3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 182.90820000000002 0 2 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,28,27;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s22;s20s21;/rC:1.4773,-.4069,-.1434;2.5206,-.6564,.7107;3.6283,.1085,.3901;3.289,.857,-.6873;1.9828,.5294,-1.0065;2.4552,-1.3238,1.4654;4.5613,.0517,.9415;3.8687,1.5805,-1.2516;1.4163,.9552,-1.7267;-.5015,.9271,1.1924;-1.3736,.4058,1.5943;.377,.9057,1.8419;-.6771,2.073,.4419;.1522,2.7394,.1923;-1.8052,2.4421,-.2111;-3.0133,1.8484,.1811;-3.0377,.7687,-.0472;-3.1927,1.9823,1.263;-3.813,2.3465,-.3816;.0145,-.8369,-.0315;-1.9455,-2.2153,.469;-1.9448,-1.9789,-1.0485;-2.5685,-1.4451,.9599;-2.3868,-3.1881,.7427;-2.9593,-1.806,-1.4452;-1.5705,-2.8913,-1.5445;-.9683,-.8097,-1.3183;-.4814,-2.0483,.912; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=83_OMe_TS.log chk=83_OMe_TS.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11 12 12 1 1 1 1 16 16 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3 0 0 1 1 1 1 0 0 -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 1 1 1 2 2 3 3 4 4 5 10 10 10 10 11 13 13 15 16 16 16 20 20 21 21 21 21 22 22 22 2 5 20 3 6 4 7 5 8 9 11 12 13 20 23 14 15 16 17 18 19 27 28 22 23 24 28 25 26 27 1.3712 1.37 1.5288 1.3838 1.0096 1.355 1.0853 1.384 1.0853 1.0104 1.0926 1.0927 1.381 2.2081 2.2927 1.0928 1.3548 1.4021 1.1038 1.1048 1.0974 1.6194 1.6136 1.5358 1.1056 1.1027 1.5387 1.1029 1.1039 1.547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 10 10 10 14 13 15 15 15 17 17 18 1 1 1 10 10 27 22 22 22 23 23 24 21 21 21 25 25 26 11 20 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 11 13 13 13 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 27 28 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 20 13 20 20 23 14 15 15 16 17 18 19 18 19 19 10 27 28 27 28 28 23 24 28 24 28 28 25 26 27 26 27 27 21 22 21 103.65 129.1391 126.2577 111.3574 122.4566 126.1855 106.8048 122.7897 130.4015 106.7922 130.3837 122.8206 111.392 122.0167 126.4239 114.4356 119.6252 90.5322 116.1966 97.2354 113.0399 134.3758 122.2556 126.4326 110.8354 117.8604 112.0445 111.2545 106.9949 108.5148 108.7719 109.1952 92.2617 121.1836 123.2361 106.5686 101.7641 106.8986 109.3731 112.4043 105.5068 106.1927 109.4389 113.8951 112.2761 108.4762 106.7898 106.2527 113.5407 109.4095 113.0511 103.4057 101.8631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 20 20 2 2 20 20 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 12 13 20 11 11 12 12 20 20 11 11 11 12 12 12 13 13 13 10 10 14 13 13 13 1 10 28 1 10 27 23 23 23 24 24 24 28 28 28 22 24 28 22 23 24 21 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 13 13 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 2 2 2 2 5 5 5 5 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 23 15 15 16 16 16 27 27 27 28 28 28 22 22 22 22 22 22 22 22 22 23 23 23 28 28 28 27 27 27 3 6 3 6 4 9 4 9 10 27 28 10 27 28 4 7 4 7 5 8 5 8 1 9 1 9 23 23 23 14 15 14 15 14 15 1 27 28 1 27 28 1 27 28 21 16 16 17 18 19 22 22 22 21 21 21 25 26 27 25 26 27 25 26 27 11 11 11 20 20 20 20 20 20 0.4408 -179.3177 -168.7661 11.4754 -0.6123 -176.1928 169.0108 -6.5697 86.5241 -162.5299 -19.1298 -80.4335 30.5125 173.9126 -0.1141 -179.4569 179.6333 0.2906 -0.2652 -179.5861 179.0092 -0.3117 0.5658 175.9082 179.9503 -4.7073 -115.329 99.9662 -17.1328 167.2043 -21.4563 23.0958 -165.5647 -88.1132 83.2262 -157.7039 78.7654 -33.0574 -42.9836 -166.5143 81.6628 79.5343 -43.9964 -155.8192 32.5137 19.2901 -168.541 -66.7254 54.95 174.1444 148.4602 -108.349 -0.1271 -170.4365 88.9221 -22.6514 -47.152 -164.2658 77.9078 70.539 -46.5748 -164.4013 -164.7757 78.1105 -39.716 -91.2587 147.2201 23.8683 37.4773 -80.1021 161.2252 23.4407 147.7279 -93.7709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 280 A 266 A 448 280 908.9019227005 28 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. saddle point Step number 37 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04721 0.00078 0.00180 0.00223 0.00364 0.00440 0.00548 0.00761 0.01072 0.01180 0.01233 0.01543 0.01766 0.01802 0.02078 0.02502 0.02749 0.03028 0.03249 0.03864 0.03913 0.04257 0.04460 0.04865 0.05073 0.05265 0.05834 0.06576 0.07020 0.08298 0.08609 0.08842 0.09372 0.09759 0.09873 0.09953 0.10573 0.10963 0.11323 0.11980 0.12806 0.13497 0.16464 0.18518 0.18855 0.20091 0.21909 0.22615 0.23473 0.23815 0.24984 0.26904 0.28871 0.30401 0.31977 0.32396 0.32528 0.33111 0.33375 0.33680 0.34117 0.34265 0.34277 0.35123 0.36005 0.36412 0.36975 0.38253 0.38482 0.39286 0.40643 0.44473 0.45624 0.46251 0.49259 0.49294 0.55327 0.57838 1.064670656e-08 -4.15731509e-08 Linear search 1 2 0.00028862 0.00000006 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.59144 2.58558 2.91577 2.61254 1.90835 2.56128 2.05103 2.61829 2.05060 1.90994 2.06898 2.06760 2.62372 4.01563 4.99680 2.06438 2.55735 2.65690 2.08283 2.08877 2.07427 2.68707 2.67331 2.90787 2.09288 2.08206 2.65642 2.08397 2.09111 2.65918 1.82100 2.21192 2.19659 1.93496 2.13664 2.21158 1.86754 2.14152 2.27400 1.86676 2.27580 2.14061 1.93451 2.14016 2.20292 1.99251 2.08238 1.52569 2.00914 1.73549 2.03217 2.21610 2.12853 2.21769 1.93065 2.05739 1.94032 1.93882 1.86414 1.90471 1.91713 1.89800 1.64252 2.11570 2.06390 1.80814 1.83956 1.92180 1.93794 1.96640 1.82445 1.87974 1.92804 1.92780 1.96284 1.93898 1.82809 1.88036 1.93032 1.92370 1.71962 1.87423 1.86683 0.00396 -3.13343 -2.80471 0.34109 -0.00466 -3.03924 2.80787 -0.22670 1.56083 -2.82669 -0.35777 -1.17941 0.71626 -3.09801 -0.00182 -3.12836 3.13534 0.00881 -0.00111 -3.13566 3.12387 -0.01067 0.00371 3.03355 3.13892 -0.11441 -1.16726 2.64184 0.56385 2.80281 -0.47091 0.33477 -2.93895 -1.68635 1.32312 3.07578 0.92018 -1.09905 -1.21650 2.91108 0.89185 0.95246 -1.20315 3.06081 -0.65061 0.22063 -3.04067 -1.06812 1.05660 3.12383 2.45970 -2.01771 -0.05764 -2.77103 1.70683 -0.23284 -0.45357 -2.56284 1.64367 1.65664 -0.45263 -2.52931 -2.53273 1.64118 -0.43549 -1.22179 2.90086 0.79408 0.40057 -1.68527 2.52007 0.29619 2.41497 -1.79075 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 -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 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0.00001 0.00007 0.00005 0.00009 -0.00005 0.00006 -0.00000 -0.00001 -0.00008 0.00006 -0.00010 0.00001 -0.00008 -0.00009 -0.00033 -0.00033 0.00012 -0.00055 0.00043 -0.00025 0.00019 0.00031 0.00016 -0.00014 -0.00002 -0.00016 0.00001 -0.00007 0.00002 -0.00006 0.00007 -0.00008 0.00015 0.00001 -0.00012 0.00058 0.00001 0.00071 -0.00012 0.00006 0.00006 -0.00012 -0.00020 0.00007 -0.00001 -0.00012 -0.00019 -0.00015 -0.00003 -0.00009 -0.00019 -0.00007 -0.00012 -0.00010 0.00002 -0.00003 0.00010 0.00023 0.00016 0.00029 0.00029 0.00027 -0.00010 -0.00002 0.00002 0.00007 -0.00001 -0.00013 -0.00021 -0.00024 -0.00015 -0.00024 -0.00027 -0.00018 -0.00024 -0.00026 -0.00017 -0.00006 -0.00002 -0.00012 0.00016 0.00020 0.00012 0.00009 0.00023 0.00016 -0.00006 -0.00006 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00008 -0.00024 -0.00021 -0.00000 0.00003 -0.00000 0.00001 0.00000 0.00000 -0.00003 0.00011 -0.00000 0.00003 0.00000 -0.00006 0.00000 -0.00000 0.00014 0.00002 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-0.00006 -0.00002 -0.00012 0.00016 0.00020 0.00012 0.00009 0.00023 0.00016 2.59138 2.58553 2.91577 2.61254 1.90836 2.56129 2.05103 2.61829 2.05060 1.90994 2.06897 2.06761 2.62380 4.01539 4.99659 2.06438 2.55738 2.65690 2.08284 2.08877 2.07427 2.68704 2.67342 2.90786 2.09291 2.08206 2.65636 2.08397 2.09111 2.65932 1.82102 2.21209 2.19650 1.93495 2.13665 2.21158 1.86754 2.14152 2.27401 1.86674 2.27581 2.14062 1.93452 2.14015 2.20299 1.99246 2.08231 1.52574 2.00913 1.73564 2.03216 2.21607 2.12855 2.21764 1.93067 2.05739 1.94040 1.93880 1.86414 1.90466 1.91711 1.89799 1.64258 2.11554 2.06394 1.80824 1.83954 1.92181 1.93791 1.96637 1.82438 1.87974 1.92811 1.92785 1.96293 1.93893 1.82815 1.88036 1.93030 1.92362 1.71968 1.87413 1.86684 0.00387 -3.13352 -2.80504 0.34075 -0.00454 -3.03979 2.80830 -0.22695 1.56102 -2.82638 -0.35761 -1.17955 0.71624 -3.09818 -0.00181 -3.12843 3.13536 0.00874 -0.00105 -3.13573 3.12403 -0.01066 0.00358 3.03414 3.13893 -0.11371 -1.16738 2.64190 0.56391 2.80268 -0.47110 0.33484 -2.93895 -1.68647 1.32293 3.07563 0.92014 -1.09914 -1.21669 2.91101 0.89173 0.95236 -1.20312 3.06078 -0.65051 0.22086 -3.04051 -1.06783 1.05688 3.12410 2.45959 -2.01773 -0.05763 -2.77096 1.70682 -0.23296 -0.45378 -2.56308 1.64352 1.65640 -0.45290 -2.52948 -2.53297 1.64092 -0.43566 -1.22185 2.90085 0.79396 0.40073 -1.68506 2.52019 0.29629 2.41520 -1.79058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001107 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.546316e-08 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 1 1 1 2 2 3 3 4 4 5 10 10 10 10 11 13 13 15 16 16 16 20 20 21 21 21 21 22 22 22 2 5 20 3 6 4 7 5 8 9 11 12 13 20 23 14 15 16 17 18 19 27 28 22 23 24 28 25 26 27 1.3713 1.3682 1.543 1.3825 1.0099 1.3554 1.0854 1.3855 1.0851 1.0107 1.0949 1.0941 1.3884 2.125 2.6442 1.0924 1.3533 1.406 1.1022 1.1053 1.0977 1.4219 1.4147 1.5388 1.1075 1.1018 1.4057 1.1028 1.1066 1.4072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 10 10 10 14 13 15 15 15 17 17 18 1 1 1 10 10 27 22 22 22 23 23 24 21 21 21 25 25 26 11 20 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 11 13 13 13 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 27 28 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 20 13 20 20 23 14 15 15 16 17 18 19 18 19 19 10 27 28 27 28 28 23 24 28 24 28 28 25 26 27 26 27 27 21 22 21 104.3356 126.7339 125.8554 110.8648 122.4207 126.714 107.0023 122.7002 130.2907 106.9574 130.3936 122.6478 110.8392 122.6222 126.2181 114.1623 119.3114 87.4158 115.115 99.4361 116.4349 126.9735 121.956 127.064 110.6184 117.8795 111.1724 111.0859 106.8072 109.1316 109.8433 108.7471 94.1092 121.2206 118.2526 103.5986 105.399 110.111 111.0355 112.6663 104.5334 107.7011 110.4688 110.4546 112.4623 111.0953 104.742 107.7369 110.5991 110.2201 98.5271 107.3855 106.9615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 20 20 2 2 20 20 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 12 13 20 11 11 12 12 20 20 11 11 11 12 12 12 13 13 13 10 10 14 13 13 13 1 10 28 1 10 27 23 23 23 24 24 24 28 28 28 22 24 28 22 23 24 21 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 13 13 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 2 2 2 2 5 5 5 5 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 23 15 15 16 16 16 27 27 27 28 28 28 22 22 22 22 22 22 22 22 22 23 23 23 28 28 28 27 27 3 6 3 6 4 9 4 9 10 27 28 10 27 28 4 7 4 7 5 8 5 8 1 9 1 9 23 23 23 14 15 14 15 14 15 1 27 28 1 27 28 1 27 28 21 16 16 17 18 19 22 22 22 21 21 21 25 26 27 25 26 27 25 26 27 11 11 11 20 20 20 20 20 0.2267 -179.5325 -160.6981 19.5428 -0.2673 -174.1355 160.8792 -12.9891 89.4288 -161.9574 -20.499 -67.5753 41.0386 -177.503 -0.1044 -179.2419 179.642 0.5045 -0.0637 -179.6598 178.9848 -0.6114 0.2123 173.8099 179.8471 -6.5554 -66.879 151.3662 32.3062 160.5891 -26.9809 19.1809 -168.3892 -96.6208 75.8092 176.2291 52.7222 -62.9712 -69.7005 166.7925 51.0992 54.5717 -68.9352 175.3714 -37.2772 12.6412 -174.2176 -61.199 60.5386 178.9824 140.9303 -115.606 -3.3026 -158.7683 97.7941 -13.3405 -25.9875 -146.8401 94.1754 94.9186 -25.934 -144.9185 -145.1146 94.0328 -24.9517 -70.0035 166.2072 45.4976 22.9508 -96.5587 144.3893 16.9706 138.3676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0199751228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.90820000000002 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2.583999 3.852149 4.842238 4.531582 3.188948 4.217136 5.878652 5.349437 3.010773 2.821045 2.661404 3.597528 3.419209 4.258447 3.586659 3.281060 2.299920 3.813113 4.035954 1.421934 2.334524 1.407178 2.896470 3.246397 2.070805 2.069064 0.000000 2.539374 3.064782 4.408579 4.767248 3.824673 2.845719 5.204307 5.811206 4.231786 2.848381 2.776564 2.891140 4.063545 4.706678 4.876034 4.839456 4.101678 4.985808 5.829670 1.414655 1.405717 2.330130 2.071580 2.066991 3.242643 2.891073 2.325176 0.000000 C8H14BN2O3(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 0 182.90820000000002 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,28,27;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s22;s20s21;/rC:-1.1328,-.6845,.2924;-2.1608,-1.2744,-.3973;-3.3493,-.6025,-.1795;-3.0752,.4255,.6602;-1.7205,.365,.9445;-2.0267,-2.0925,-.9739;-4.2891,-.9143,-.624;-3.728,1.1843,1.0793;-1.1902,1.0444,1.4724;.455,.7837,-1.3476;1.5353,.6166,-1.4081;-.1122,.351,-2.1772;-.0193,2.0026,-.8819;-1.0375,2.3426,-1.0848;.605,2.8493,-.0305;1.9667,2.6254,.2386;2.1235,1.639,.7048;2.5704,2.6896,-.685;2.2888,3.4179,.9264;.3765,-.845,.015;2.1666,-2.1631,-.4277;2.3663,-1.4737,.9334;2.8007,-1.6964,-1.2066;2.408,-3.2377,-.3988;3.3577,-.9994,1.024;2.2608,-2.196,1.765;1.3467,-.5059,.9976;.8054,-1.9732,-.723; 0.8066494 0.6412729 0.4233309 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= 280 280 280 280 280 MxSgAt= 28 MxSgA2= 28. 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= 280 280 280 280 280 MxSgAt= 28 MxSgA2= 28. 1 0.7805 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2545012189. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 2.58D-14 1.15D-09 XBig12= 1.60D-01 1.45D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.58D-14 1.15D-09 XBig12= 2.51D-02 5.69D-02. 81 vectors produced by pass 2 Test12= 2.58D-14 1.15D-09 XBig12= 9.27D-04 8.20D-03. 81 vectors produced by pass 3 Test12= 2.58D-14 1.15D-09 XBig12= 1.22D-05 7.28D-04. 81 vectors produced by pass 4 Test12= 2.58D-14 1.15D-09 XBig12= 1.67D-07 6.54D-05. 81 vectors produced by pass 5 Test12= 2.58D-14 1.15D-09 XBig12= 1.81D-09 5.10D-06. 81 vectors produced by pass 6 Test12= 2.58D-14 1.15D-09 XBig12= 1.76D-11 3.83D-07. 60 vectors produced by pass 7 Test12= 2.58D-14 1.15D-09 XBig12= 1.46D-13 4.94D-08. 8 vectors produced by pass 8 Test12= 2.58D-14 1.15D-09 XBig12= 1.30D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 635 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 170.226 11.738 144.421 0.222 12.874 122.054 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 C N C C N H H H H C H H C H O C H H H B C C H H H H O O 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 1 1 1 1 17 17 0.01923 0.03857 -0.00510 -0.00138 0.03885 -0.00230 -0.00023 -0.00047 -0.00233 -0.06066 0.00404 0.00716 0.08185 -0.00648 0.03610 -0.00114 0.00127 0.00143 -0.00019 0.07333 -0.00062 -0.00058 0.00028 -0.00003 -0.00002 0.00011 0.00448 0.00936 21.62308 12.46105 -5.73122 -1.54621 12.55403 -10.27237 -1.03974 -2.10352 -10.42371 -68.19512 18.06715 32.01324 92.01305 -28.95366 -21.88614 -1.28372 5.65956 6.37101 -0.86543 105.18248 -0.69925 -0.64804 1.26383 -0.12621 -0.08342 0.48340 -2.71418 -5.67416 7.71565 4.44641 -2.04504 -0.55172 4.47959 -3.66544 -0.37101 -0.75059 -3.71944 -24.33371 6.44681 11.42312 32.83254 -10.33138 -7.80952 -0.45806 2.01947 2.27333 -0.30881 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-0.003815007 0.000078147 0.000276721 0.000114684 0.005345866 -0.000075018 0.004313718 0.000379653 -0.002147911 -0.001296236 0.001645497 0.000402754 -0.001244130 -0.000040473 0.000359463 0.000131667 0.000152570 0.000097684 0.000019032 -0.070562181 -0.050163240 -0.012269252 0.047748480 0.020992845 -0.000736072 0.041093617 0.026989802 0.004986854 0.003321981 0.001134737 0.002197216 0.011319753 -0.002305963 0.001281721 0.003532451 0.010688962 -0.000066700 0.004226481 0.003466336 -0.002222270 0.000838343 -0.043591290 0.069888310 -0.033473157 0.045721465 -0.057141852 0.070562181 0.017839935 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7811 0.7806 0.7796 0.7802 0.7792 0.7788 0.7785 0.7790 0.7779 0.7782 0.7769 0.7773 0.7732 0.7806 0.7785 0.7775 0.7773 0.7786 0.7794 0.7788 0.7784 0.7783 0.7780 0.7777 0.7782 0.7781 0.7782 0.7777 0.7780 0.7781 0.7787 0.7784 0.7783 0.7782 0.7782 open 1 1 1 -672.588608817493 -672.588633916568 -0.000025099075 -672.588635375097 -0.000001458529 -672.588635426524 -0.000000051427 -672.588635449145 -0.000000022621 -672.588635452134 -0.000000002988 -672.588635453681 -0.000000001547 -672.588635454230 -0.000000000549 -672.588635454426 -0.000000000196 -672.588635454503 -0.000000000077 -672.588635454534 -0.000000000031 -672.588635454536 -0.000000000001 -672.588635455 12 0.7782 6.660331021942e+02 -3.448780394134e+03 1.170169261081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145564090 LenY= 3145485249 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. 0.7782 (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 C N C C N H H H H C H H C H O C H H H B C C H H H H O O 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 1 1 1 1 17 17 0.04374 0.03600 -0.00706 0.00226 0.03203 -0.00207 -0.00001 -0.00060 -0.00184 -0.06948 0.00543 0.00587 0.08956 -0.00723 0.03931 -0.00279 0.00139 0.00192 -0.00021 0.07100 0.00017 0.00001 0.00055 0.00036 0.00011 0.00021 -0.00042 0.01044 49.17767 11.63108 -7.93953 2.53766 10.34821 -9.26812 -0.04333 -2.68315 -8.20533 -78.10434 24.29080 26.22595 100.68067 -32.31674 -23.83109 -3.13714 6.22908 8.59739 -0.95962 101.83555 0.19075 0.01391 2.44865 1.60979 0.47549 0.95042 0.25220 -6.32947 17.54781 4.15026 -2.83302 0.90550 3.69250 -3.30710 -0.01546 -0.95742 -2.92787 -27.86957 8.66756 9.35807 35.92537 -11.53142 -8.50353 -1.11941 2.22269 3.06776 -0.34242 36.33746 0.06806 0.00496 0.87374 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-12.692 26.055 -12.492 -11.864 24.357 13 C 13 0.1304 0.7863 0.6039 -0.3076 -0.547 0.7786 0.9425 -0.2873 0.1706 -0.0367 0.0024 0.0343 -19.565 1.289 18.276 -6.981 0.46 6.521 -6.526 0.43 6.096 14 H 1 0.0894 0.8219 0.5625 0.9543 -0.2324 0.188 -0.2852 -0.52 0.8051 -0.2233 -0.1949 0.4182 16.157 14.1 -30.258 5.765 5.031 -10.797 5.389 4.703 -10.093 15 O 17 -0.3397 -0.1152 0.9335 -0.0288 0.9933 0.1121 0.9401 -0.0111 0.3407 -0.0066 -0.0034 0.01 -0.892 -0.456 1.347 -0.318 -0.163 0.481 -0.297 -0.152 0.449 16 C 13 -0.3834 0.2391 0.8921 0.2126 0.9628 -0.1667 0.8988 -0.1257 0.42 -0.0044 -0.0013 0.0057 -2.341 -0.674 3.015 -0.835 -0.241 1.076 -0.781 -0.225 1.006 17 H 1 -0.0953 0.6316 0.7694 -0.1261 0.759 -0.6387 0.9874 0.1579 -0.0073 -0.0038 -0.003 0.0068 -2.041 -1.582 3.624 -0.728 -0.565 1.293 -0.681 -0.528 1.209 18 H 1 -0.5955 0.6364 0.4904 -0.1107 -0.6695 0.7345 0.7957 0.3831 0.4691 -0.0035 -0.0025 0.006 -1.871 -1.339 3.21 -0.668 -0.478 1.145 -0.624 -0.447 1.071 19 H 1 0.218 0.6423 0.7348 0.9703 -0.062 -0.2337 -0.1045 0.7639 -0.6368 -0.0629 -0.0525 0.1155 -10.774 -8.995 19.769 -3.844 -3.21 7.054 -3.594 -3.0 6.594 20 B 11 0.2959 0.1848 0.9372 0.4267 0.8522 -0.3028 0.8546 -0.4895 -0.1734 -0.0031 -0.0019 0.0051 -0.422 -0.261 0.684 -0.151 -0.093 0.244 -0.141 -0.087 0.228 21 C 13 -0.3765 -0.6271 0.6819 0.2022 0.6626 0.7211 0.9041 -0.4094 0.1226 -0.0032 -0.0012 0.0044 -0.435 -0.158 0.593 -0.155 -0.056 0.212 -0.145 -0.053 0.198 22 C 13 0.3572 0.0094 0.934 0.313 0.9409 -0.1292 0.88 -0.3385 -0.3332 -0.002 -0.0014 0.0034 -1.044 -0.754 1.799 -0.373 -0.269 0.642 -0.348 -0.252 0.6 23 H 1 0.6228 0.6239 0.472 -0.2686 -0.3962 0.878 0.7348 -0.6736 -0.0792 -0.0015 -0.0015 0.003 -0.817 -0.788 1.605 -0.292 -0.281 0.573 -0.273 -0.263 0.535 24 H 1 -0.1073 0.3942 0.9128 0.304 0.8871 -0.3474 0.9466 -0.2402 0.215 -0.0017 -0.0013 0.0029 -0.898 -0.671 1.569 -0.32 -0.239 0.56 -0.299 -0.224 0.523 25 H 1 -0.4565 0.1031 0.8837 0.4935 0.8558 0.1551 0.7403 -0.5069 0.4415 -0.0019 -0.0016 0.0035 -1.003 -0.861 1.865 -0.358 -0.307 0.665 -0.335 -0.287 0.622 26 H 1 0.4612 0.3422 0.8186 -0.7001 0.7072 0.0988 0.5451 0.6187 -0.5658 -0.0472 -0.0308 0.078 3.416 2.227 -5.643 1.219 0.795 -2.014 1.139 0.743 -1.882 27 O 17 PT39240.900S 2024-09-22T18:11:51.000 -19.26829 -19.22550 -19.22428 -14.49716 -14.49527 -10.34187 -10.34019 -10.33776 -10.33098 -10.33076 -10.32802 -10.32407 -10.26306 -6.85715 -1.14043 -1.12866 -1.12241 -1.05294 -0.99473 -0.86246 -0.83021 -0.80452 -0.77224 -0.74865 -0.71265 -0.68730 -0.66737 -0.64156 -0.59242 -0.58208 -0.58058 -0.57163 -0.56225 -0.54519 -0.53988 -0.53734 -0.53244 -0.52984 -0.50118 -0.47809 -0.47201 -0.46615 -0.44014 -0.42593 -0.40599 -0.40452 -0.39904 -0.39061 -0.38376 -0.33698 -0.32906 -0.28928 -0.15759 0.07795 0.10011 0.13057 0.14418 0.16551 0.17520 0.18088 0.18434 0.19157 0.19767 0.20229 0.21444 0.22312 0.22618 0.24017 0.24070 0.26040 0.26530 0.27584 0.28277 0.29774 0.31774 0.32498 0.33627 0.34648 0.36742 0.38729 0.39398 0.41929 0.43568 0.45550 0.45798 0.49398 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2.30329 2.31425 2.34166 2.36452 2.36955 2.37618 2.43609 2.45014 2.47046 2.47463 2.48646 2.49792 2.55057 2.56935 2.59510 2.61832 2.63990 2.74859 2.76841 2.78532 2.79773 2.79978 2.82069 2.83375 2.86430 2.88001 2.92261 2.92896 2.93396 2.94600 2.95052 2.96178 2.97419 2.98531 3.01340 3.02160 3.09654 3.13087 3.15115 3.15555 3.17829 3.19317 3.19407 3.20104 3.26719 3.27496 3.32594 3.42806 3.45285 3.53762 3.56766 3.62907 3.64570 3.66125 3.71196 -19.26606 -19.22488 -19.22400 -14.49490 -14.49357 -10.34205 -10.33986 -10.33473 -10.33099 -10.33076 -10.32809 -10.31823 -10.26539 -6.85526 -1.13423 -1.12600 -1.11965 -1.05173 -0.98967 -0.85878 -0.82321 -0.80361 -0.77211 -0.74355 -0.71127 -0.68684 -0.66184 -0.63611 -0.59036 -0.57893 -0.57817 -0.56921 -0.55941 -0.53895 -0.53534 -0.53143 -0.52898 -0.52701 -0.49999 -0.47628 -0.47079 -0.46053 -0.43810 -0.41229 -0.39893 -0.39708 -0.39203 -0.38784 -0.37814 -0.32670 -0.32124 -0.27832 0.05301 0.10353 0.12247 0.13143 0.14429 0.16659 0.17559 0.18153 0.18547 0.19320 0.19883 0.20216 0.21570 0.22349 0.22868 0.24117 0.24383 0.26123 0.26906 0.28326 0.28654 0.29963 0.31857 0.32928 0.33745 0.34902 0.37411 0.39037 0.39718 0.42170 0.43675 0.45808 0.46095 0.50067 0.53136 0.53143 0.54328 0.54361 0.55341 0.55700 0.56420 0.57814 0.58717 0.59984 0.60814 0.62595 0.63256 0.63664 0.65067 0.65981 0.67351 0.67716 0.68516 0.69849 0.71339 0.72561 0.72996 0.73659 0.74142 0.74503 0.75343 0.76325 0.76475 0.77442 0.78187 0.79035 0.79721 0.80508 0.81715 0.83110 0.85117 0.85830 0.87159 0.88714 0.90523 0.91861 0.94170 0.96820 0.99847 1.03253 1.03970 1.05522 1.06972 1.09231 1.10280 1.14256 1.16869 1.17925 1.20125 1.20768 1.24252 1.26387 1.27712 1.27954 1.31925 1.32325 1.33391 1.35060 1.36002 1.38045 1.39111 1.41066 1.41316 1.43379 1.46570 1.47607 1.49482 1.49928 1.56090 1.58283 1.58893 1.60834 1.62224 1.64417 1.65655 1.68122 1.69297 1.70890 1.71327 1.76024 1.79216 1.79808 1.80344 1.82512 1.82642 1.83785 1.85465 1.85920 1.87545 1.87651 1.89379 1.89966 1.91577 1.91870 1.93164 1.94415 1.95031 1.95825 1.96594 1.97951 1.98336 1.99185 2.00977 2.02227 2.02677 2.03393 2.04371 2.05393 2.08969 2.10710 2.12361 2.13673 2.14307 2.15688 2.19118 2.21691 2.22892 2.23124 2.26659 2.30392 2.32013 2.34260 2.36711 2.37126 2.37902 2.43757 2.45207 2.47104 2.47552 2.48838 2.49820 2.55408 2.57264 2.60142 2.61879 2.64432 2.75021 2.77265 2.78772 2.79811 2.80327 2.82711 2.83927 2.86513 2.88231 2.92472 2.93052 2.93585 2.94846 2.95308 2.96426 2.98030 2.99083 3.01363 3.02354 3.09940 3.13236 3.15287 3.15680 3.17964 3.19472 3.19678 3.20639 3.27162 3.27870 3.32747 3.43002 3.45539 3.53807 3.57047 3.63176 3.64685 3.66540 3.71309 2-A. -7.84143561e-01 -3.28668112e-01 1.46760397e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9931 -0.8354 0.3730 2.1930 -64.4584 -83.5310 -84.0547 0.4378 1.6880 4.4379 12.8897 -6.1830 -6.7067 0.4378 1.6880 4.4379 -17.7327 -20.8847 6.9114 1.2102 -3.7918 -4.5414 -4.1025 2.6465 7.1261 -12.4304 -1674.3307 -1408.2809 -392.1589 7.3453 28.1429 13.9555 28.0689 7.9619 25.7316 -468.5737 -373.8332 -288.1453 42.1029 23.8291 -1.5012 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -672.5886355 0.77818 0. 0.750172 8.295E-9 1.103E-5 9.0230431,-4.4958137,-4.5272295,2.9246996,1.7351116,-2.9759659 C01 [X(C8H14B1N2O3)] 0.8375945 -0.1569459 -0.1350771 0.000001035 0.000007755 0.000008809 -0.000002174 0.000001940 -0.000008776 -0.000000248 -0.000001495 -0.000002862 0.000004537 0.000000866 -0.000006705 -0.000010483 0.000004941 0.000011638 -0.000000996 0.000002362 0.000002864 -0.000000414 0.000003148 0.000000281 -0.000001519 0.000001810 -0.000000195 -0.000000223 -0.000007572 -0.000003007 -0.000004251 0.000017677 0.000026355 0.000003361 -0.000002067 -0.000003727 -0.000002317 -0.000002385 -0.000000615 0.000004892 0.000001378 -0.000013444 -0.000002327 0.000000742 0.000000316 -0.000002712 0.000007631 0.000005424 0.000005116 -0.000001074 -0.000005748 -0.000006537 -0.000007766 0.000001278 -0.000001784 -0.000000651 -0.000001620 -0.000002214 -0.000002579 -0.000002785 0.000003592 -0.000011086 -0.000051966 0.000016976 -0.000012538 0.000016506 -0.000005834 -0.000020908 0.000021860 -0.000004048 0.000002167 0.000001594 -0.000000218 -0.000000505 0.000001077 -0.000002350 -0.000002128 -0.000002525 0.000002296 -0.000001720 0.000002425 0.000033071 0.000037755 -0.000004491 -0.000024229 -0.000015698 0.000008043 182.90820000000002 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,28,27;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s22;s20s21;/rC:1.2326,-.4222,-.2239;2.3662,-.7142,.4905;3.3754,.1856,.2021;2.8795,1.059,-.708;1.5722,.6777,-.9634;2.4175,-1.4946,1.1295;4.361,.1253,.6526;3.3471,1.9089,-1.1944;.904,1.1796,-1.5318;-.6418,.7798,1.3279;-1.6579,.3825,1.4195;.0075,.5492,2.1778;-.4505,2.0337,.7633;.4665,2.6057,.9224;-1.2476,2.6523,-.1386;-2.5254,2.1119,-.3664;-2.4588,1.0822,-.754;-3.1282,2.1119,.5601;-3.0158,2.7576,-1.1064;-.2031,-.8915,.091;-1.6551,-2.5354,.6628;-2.0032,-2.0149,-.7428;-2.377,-2.162,1.415;-1.6514,-3.6357,.7192;-3.0754,-1.7807,-.8519;-1.7398,-2.758,-1.5193;-1.2245,-.8531,-.8975;-.3703,-2.026,.9193; Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 78 C1[X(C8H14BN2O3)] 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 0 182.90820000000002 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,28,27;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s22;s20s21;/rC:1.2326,-.4222,-.2239;2.3662,-.7142,.4905;3.3754,.1855,.2021;2.8795,1.059,-.708;1.5722,.6777,-.9634;2.4175,-1.4946,1.1295;4.361,.1253,.6526;3.3471,1.9089,-1.1944;.904,1.1796,-1.5318;-.6418,.7798,1.3279;-1.6579,.3825,1.4195;.0075,.5492,2.1778;-.4505,2.0337,.7633;.4665,2.6056,.9224;-1.2476,2.6523,-.1386;-2.5254,2.1119,-.3664;-2.4588,1.0822,-.754;-3.1282,2.1119,.5601;-3.0158,2.7576,-1.1064;-.2031,-.8915,.091;-1.6551,-2.5354,.6628;-2.0032,-2.0149,-.7428;-2.377,-2.162,1.415;-1.6514,-3.6357,.7192;-3.0754,-1.7807,-.8519;-1.7398,-2.758,-1.5193;-1.2245,-.8531,-.8975;-.3703,-2.026,.9193; 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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11 12 12 1 1 1 1 16 16 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3 0 0 1 1 1 1 0 0 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "83_OMe_TS.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 1 1 1 2 2 3 3 4 4 5 10 10 10 10 11 13 13 15 16 16 16 20 20 21 21 21 21 22 22 22 2 5 20 3 6 4 7 5 8 9 11 12 13 20 23 14 15 16 17 18 19 27 28 22 23 24 28 25 26 27 1.3713 1.3682 1.543 1.3825 1.0099 1.3554 1.0854 1.3855 1.0851 1.0107 1.0949 1.0941 1.3884 2.125 2.6442 1.0924 1.3533 1.406 1.1022 1.1053 1.0977 1.4219 1.4147 1.5388 1.1075 1.1018 1.4057 1.1028 1.1066 1.4072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 10 10 10 14 13 15 15 15 17 17 18 1 1 1 10 10 27 22 22 22 23 23 24 21 21 21 25 25 26 11 20 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 11 13 13 13 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 27 28 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 20 13 20 20 23 14 15 15 16 17 18 19 18 19 19 10 27 28 27 28 28 23 24 28 24 28 28 25 26 27 26 27 27 21 22 21 104.3356 126.7339 125.8554 110.8648 122.4207 126.714 107.0023 122.7002 130.2907 106.9574 130.3936 122.6478 110.8392 122.6222 126.2181 114.1623 119.3114 87.4158 115.115 99.4361 116.4349 126.9735 121.956 127.064 110.6184 117.8795 111.1724 111.0859 106.8072 109.1316 109.8433 108.7471 94.1092 121.2206 118.2526 103.5986 105.399 110.111 111.0355 112.6663 104.5334 107.7011 110.4688 110.4546 112.4623 111.0953 104.742 107.7369 110.5991 110.2201 98.5271 107.3855 106.9615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 20 20 2 2 20 20 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 12 13 20 11 11 12 12 20 20 11 11 11 12 12 12 13 13 13 10 10 14 13 13 13 1 10 28 1 10 27 23 23 23 24 24 24 28 28 28 22 24 28 22 23 24 21 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 13 13 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 2 2 2 2 5 5 5 5 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 23 15 15 16 16 16 27 27 27 28 28 28 22 22 22 22 22 22 22 22 22 23 23 23 28 28 28 27 27 27 3 6 3 6 4 9 4 9 10 27 28 10 27 28 4 7 4 7 5 8 5 8 1 9 1 9 23 23 23 14 15 14 15 14 15 1 27 28 1 27 28 1 27 28 21 16 16 17 18 19 22 22 22 21 21 21 25 26 27 25 26 27 25 26 27 11 11 11 20 20 20 20 20 20 0.2267 -179.5325 -160.6981 19.5428 -0.2673 -174.1355 160.8792 -12.9891 89.4288 -161.9574 -20.499 -67.5753 41.0386 -177.503 -0.1044 -179.2419 179.642 0.5045 -0.0637 -179.6598 178.9848 -0.6114 0.2123 173.8099 179.8471 -6.5554 -66.879 151.3662 32.3062 160.5891 -26.9809 19.1809 -168.3892 -96.6208 75.8092 176.2291 52.7222 -62.9712 -69.7005 166.7925 51.0992 54.5717 -68.9352 175.3714 -37.2772 12.6412 -174.2176 -61.199 60.5386 178.9824 140.9303 -115.606 -3.3026 -158.7683 97.7941 -13.3405 -25.9875 -146.8401 94.1754 94.9186 -25.934 -144.9185 -145.1146 94.0328 -24.9517 -70.0035 166.2072 45.4976 22.9508 -96.5587 144.3893 16.9706 138.3676 -102.6023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.03508 0.00067 0.00157 0.00176 0.00291 0.00423 0.00489 0.00695 0.00988 0.01167 0.01220 0.01372 0.01577 0.01794 0.02067 0.02550 0.02734 0.03029 0.03349 0.03909 0.04160 0.04594 0.04830 0.04920 0.05118 0.05518 0.05779 0.06695 0.07287 0.08595 0.09038 0.09320 0.09719 0.09874 0.10196 0.10507 0.10626 0.10818 0.11232 0.12391 0.12763 0.13674 0.14314 0.18840 0.19545 0.20755 0.21913 0.22797 0.23247 0.24830 0.25821 0.27885 0.29501 0.31127 0.31462 0.32641 0.32818 0.32894 0.33138 0.33700 0.33822 0.34410 0.34463 0.35043 0.35838 0.36872 0.38135 0.38464 0.38803 0.39316 0.40691 0.43823 0.45260 0.45506 0.48995 0.49229 0.55539 0.57934 R14 D51 D10 D31 D27 1 -0.76613 -0.16867 0.16618 -0.16560 -0.16307 D54 D13 R13 D30 D32 Angle between quadratic step and forces= 79.85 degrees. 1 2 0.00050843 0.00000016 0.00000010 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.59144 2.58558 2.91577 2.61254 1.90835 2.56128 2.05103 2.61829 2.05060 1.90994 2.06898 2.06760 2.62372 4.01563 4.99680 2.06438 2.55735 2.65690 2.08283 2.08877 2.07427 2.68707 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0.00004 -0.00003 -0.00018 -0.00026 -0.00053 -0.00044 -0.00048 -0.00059 -0.00051 -0.00055 -0.00047 -0.00039 -0.00043 -0.00050 0.00022 0.00016 0.00034 0.00034 0.00032 -0.00011 -0.00004 0.00002 0.00007 -0.00002 -0.00011 -0.00017 -0.00018 -0.00013 -0.00020 -0.00021 -0.00016 -0.00018 -0.00020 -0.00015 0.00011 0.00016 0.00007 0.00014 0.00018 0.00011 0.00008 0.00017 0.00012 2.59137 2.58551 2.91579 2.61253 1.90836 2.56129 2.05103 2.61829 2.05059 1.90994 2.06898 2.06761 2.62383 4.01539 4.99699 2.06438 2.55739 2.65691 2.08284 2.08877 2.07428 2.68704 2.67342 2.90786 2.09289 2.08206 2.65636 2.08397 2.09111 2.65930 1.82102 2.21207 2.19651 1.93496 2.13663 2.21159 1.86753 2.14152 2.27401 1.86673 2.27581 2.14062 1.93452 2.14016 2.20299 1.99244 2.08232 1.52572 2.00914 1.73565 2.03216 2.21579 2.12855 2.21765 1.93066 2.05740 1.94040 1.93880 1.86414 1.90468 1.91711 1.89798 1.64257 2.11559 2.06391 1.80821 1.83958 1.92180 1.93790 1.96637 1.82441 1.87975 1.92809 1.92785 1.96291 1.93894 1.82813 1.88036 1.93030 1.92366 1.71963 1.87416 1.86684 0.00385 -3.13357 -2.80506 0.34070 -0.00451 -3.03984 2.80833 -0.22701 1.56127 -2.82616 -0.35739 -1.17930 0.71646 -3.09796 -0.00181 -3.12844 3.13539 0.00876 -0.00103 -3.13576 3.12406 -0.01067 0.00355 3.03419 3.13894 -0.11360 -1.16698 2.64230 0.56432 2.80263 -0.47116 0.33481 -2.93898 -1.68653 1.32286 3.07525 0.91973 -1.09954 -1.21710 2.91057 0.89130 0.95198 -1.20354 3.06038 -0.65111 0.22085 -3.04051 -1.06779 1.05694 3.12415 2.45959 -2.01775 -0.05762 -2.77096 1.70681 -0.23295 -0.45374 -2.56303 1.64354 1.65644 -0.45285 -2.52947 -2.53291 1.64098 -0.43563 -1.22168 2.90103 0.79415 0.40071 -1.68508 2.52018 0.29627 2.41514 -1.79063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.002137 0.000508 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.637890e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 266 A 266 448 280 53 52 940.0100824319 28 28 28 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 -0.0206870271 0.000000 1.371331 0.000000 2.267667 1.382495 0.000000 2.267286 2.200943 1.355369 0.000000 1.368232 2.163735 2.202767 1.385541 0.000000 2.094106 1.009857 2.144846 3.179659 3.132622 0.000000 3.294675 2.170386 1.085361 2.217568 3.270178 2.574671 0.000000 3.293455 3.268271 2.218271 1.085129 2.172421 4.224646 2.760450 0.000000 2.093937 3.132801 3.178458 2.143846 1.010699 4.065001 4.223062 2.571895 0.000000 2.714067 3.461370 4.214062 4.077056 3.187820 3.817192 5.090433 4.852646 3.275268 0.000000 3.421021 4.273063 5.182182 5.056882 4.024789 4.496233 6.073045 5.849143 3.988614 1.094854 0.000000 2.865792 3.163333 3.921533 4.103187 3.511704 3.329269 4.632405 4.936938 3.868158 1.094129 1.837522 0.000000 3.136742 3.944556 4.285860 3.768846 2.985258 4.561606 5.177398 4.274408 2.798570 1.388415 2.148199 2.101033 0.000000 3.326968 3.849266 3.851935 3.297400 2.914714 4.545423 4.625159 3.641998 2.871946 2.174077 3.114904 2.452698 1.092425 0.000000 3.951123 4.978820 5.251016 4.460503 3.539850 5.677772 6.202281 4.772742 2.956228 2.454381 2.783513 3.371059 1.353293 2.016429 0.000000 4.534846 5.713929 6.233277 5.517126 4.382192 6.298913 7.239335 5.934099 3.740060 2.862427 2.633063 3.915493 2.363811 3.294913 1.405970 0.000000 4.021380 5.296901 5.979706 5.338637 4.056708 5.828037 7.028877 5.881047 3.452993 2.779886 2.419810 3.868207 2.690909 3.699843 2.076282 1.102186 0.000000 5.104243 6.179024 6.792355 6.229724 5.145061 6.639700 7.748798 6.711874 4.637214 2.923462 2.427234 3.859032 2.686504 3.646501 2.077667 1.105327 1.798643 0.000000 5.379461 6.600659 7.012450 6.148038 5.039402 7.252557 8.027432 6.419853 4.246808 3.933611 3.723560 4.980275 3.255785 4.033002 2.018436 1.097656 1.800279 1.790661 0.000000 1.542958 2.606205 3.738738 3.734358 2.593439 2.882629 4.709647 4.700890 2.854591 2.124980 2.346157 2.544606 3.011663 3.656452 3.701638 3.823959 3.114179 4.218632 4.760293 0.000000 3.686544 4.417805 5.737739 5.946538 4.835694 4.229297 6.578255 6.944245 5.016607 3.529802 3.014426 3.817678 4.726279 5.567664 5.264999 4.838789 3.967442 4.876299 5.744273 2.266618 0.000000 3.643750 4.722800 5.887684 5.769885 4.481374 4.828980 6.857983 6.650287 4.390831 3.735205 3.246928 4.375881 4.590276 5.497460 4.766417 4.176676 3.130488 4.471444 4.892211 2.279867 1.538778 0.000000 4.329291 5.044715 6.330327 6.520255 5.414582 4.849178 7.156479 7.493152 5.533148 3.416554 2.644194 3.690382 4.662645 5.573076 5.183332 4.632704 3.903434 4.422891 5.564876 2.844882 1.107502 2.194956 0.000000 4.419710 4.972788 6.335496 6.678826 5.641696 4.616148 7.092230 7.706470 5.897854 4.570161 4.078786 4.732175 5.795379 6.594054 6.359078 5.914168 5.008143 5.936475 6.787359 3.165913 1.101777 2.210980 1.783954 0.000000 4.560566 5.705242 6.825652 6.598905 5.258930 5.846257 7.822816 7.414775 5.006122 4.150886 3.442074 4.910392 4.903922 5.910420 4.847797 3.961127 2.930237 4.141155 4.545825 3.151114 2.209230 1.102787 2.402458 2.817226 0.000000 3.996235 5.007593 6.147666 6.047044 4.804502 5.088771 7.088846 6.911075 4.742906 4.672081 4.301882 5.259284 5.462002 6.292762 5.605379 5.065792 3.981244 5.474285 5.676293 2.904914 2.195005 1.106569 3.061291 2.406030 1.784422 0.000000 2.583999 3.852149 4.842238 4.531582 3.188948 4.217136 5.878652 5.349437 3.010773 2.821045 2.661404 3.597528 3.419209 4.258447 3.586659 3.281060 2.299920 3.813113 4.035954 1.421934 2.334524 1.407178 2.896470 3.246397 2.070805 2.069064 0.000000 2.539374 3.064782 4.408579 4.767248 3.824673 2.845719 5.204307 5.811206 4.231786 2.848381 2.776564 2.891140 4.063545 4.706678 4.876034 4.839456 4.101678 4.985808 5.829670 1.414655 1.405717 2.330130 2.071580 2.066991 3.242643 2.891073 2.325176 0.000000 C8H14BN2O3(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 0 182.90820000000002 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,28,27;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s22;s20s21;/rC:-1.1328,-.6845,.2924;-2.1608,-1.2744,-.3973;-3.3493,-.6025,-.1795;-3.0752,.4255,.6602;-1.7205,.365,.9445;-2.0267,-2.0925,-.9739;-4.2891,-.9143,-.624;-3.728,1.1843,1.0793;-1.1902,1.0444,1.4724;.455,.7837,-1.3476;1.5353,.6166,-1.4081;-.1122,.351,-2.1772;-.0193,2.0026,-.8819;-1.0375,2.3426,-1.0848;.605,2.8493,-.0305;1.9667,2.6254,.2386;2.1235,1.639,.7048;2.5704,2.6896,-.685;2.2888,3.4179,.9264;.3765,-.845,.015;2.1666,-2.1631,-.4277;2.3663,-1.4737,.9334;2.8007,-1.6964,-1.2066;2.408,-3.2377,-.3988;3.3577,-.9994,1.024;2.2608,-2.196,1.765;1.3467,-.5059,.9976;.8054,-1.9732,-.723; 0.8066494 0.6412729 0.4233309 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= 280 280 280 280 280 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -672.588635454528 -672.588635455 1 0.7782 6.660331015085e+02 -3.448780392295e+03 1.170169259928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145564090 LenY= 3145485249 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. 0.7782 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2545012189. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.58D-14 1.15D-09 XBig12= 1.47D+02 6.51D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.58D-14 1.15D-09 XBig12= 2.01D+01 7.01D-01. 84 vectors produced by pass 2 Test12= 2.58D-14 1.15D-09 XBig12= 4.85D-01 1.07D-01. 84 vectors produced by pass 3 Test12= 2.58D-14 1.15D-09 XBig12= 7.76D-03 2.00D-02. 84 vectors produced by pass 4 Test12= 2.58D-14 1.15D-09 XBig12= 9.86D-05 1.33D-03. 84 vectors produced by pass 5 Test12= 2.58D-14 1.15D-09 XBig12= 1.05D-06 1.00D-04. 84 vectors produced by pass 6 Test12= 2.58D-14 1.15D-09 XBig12= 1.17D-08 9.59D-06. 47 vectors produced by pass 7 Test12= 2.58D-14 1.15D-09 XBig12= 9.49D-11 9.47D-07. 8 vectors produced by pass 8 Test12= 2.58D-14 1.15D-09 XBig12= 7.31D-13 7.29D-08. 3 vectors produced by pass 9 Test12= 2.58D-14 1.15D-09 XBig12= 6.05D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 646 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.983 25.527 146.791 -15.375 -6.791 100.927 149.818 11.769 154.502 -6.245 3.583 115.679 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 C N C C N H H H H C H H C H O C H H H B C C H H H H O O 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 1 1 1 1 17 17 0.04374 0.03600 -0.00706 0.00226 0.03203 -0.00207 -0.00001 -0.00060 -0.00184 -0.06948 0.00543 0.00587 0.08956 -0.00723 0.03931 -0.00279 0.00139 0.00192 -0.00021 0.07100 0.00017 0.00001 0.00055 0.00036 0.00011 0.00021 -0.00042 0.01044 49.17755 11.63111 -7.93955 2.53765 10.34822 -9.26814 -0.04333 -2.68316 -8.20534 -78.10453 24.29084 26.22600 100.68078 -32.31677 -23.83105 -3.13712 6.22907 8.59739 -0.95963 101.83566 0.19075 0.01392 2.44865 1.60979 0.47549 0.95042 0.25221 -6.32946 17.54777 4.15027 -2.83303 0.90550 3.69250 -3.30710 -0.01546 -0.95742 -2.92787 -27.86964 8.66758 9.35809 35.92541 -11.53143 -8.50351 -1.11940 2.22269 3.06776 -0.34242 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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) 0 2-A -672.5886355 0.77818 0. 0.750172 1.818E-9 1.103E-5 0.2296306 0.2439183 -672.3447171 -672.3437729 -672.4017278 9.0230463,-4.4958149,-4.5272314,2.9246985,1.7351127,-2.9759655 C01 [X(C8H14B1N2O3)] 0.8375953 -0.1569463 -0.1350767 1.8668041 -0.8338727 -0.6186208 1.0673795 -0.6431455 -0.6119937 0.0860806 -0.314257 0.094651 -1.274255 0.2056624 0.4461162 0.5317869 -0.5893769 0.0845148 -1.0649908 0.50166 -0.0196975 -0.0438014 0.2687223 -0.1338515 -0.0851057 0.2915813 -0.1840092 0.0535948 -0.1973162 -0.0159115 0.0237437 0.0580954 0.3465111 0.0460732 -0.1020616 0.0278568 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AuxInfo=1/0/N:3,4,21,22,1,20,2,5,28,27;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s22;s20s21;/rC:1.2326,-.4222,-.2239;2.3662,-.7142,.4905;3.3754,.1856,.2021;2.8795,1.059,-.708;1.5722,.6777,-.9634;2.4175,-1.4946,1.1295;4.361,.1253,.6526;3.3471,1.9089,-1.1944;.904,1.1796,-1.5318;-.6418,.7798,1.3279;-1.6579,.3825,1.4195;.0075,.5492,2.1778;-.4505,2.0337,.7633;.4665,2.6057,.9224;-1.2476,2.6523,-.1386;-2.5254,2.1119,-.3664;-2.4588,1.0822,-.754;-3.1282,2.1119,.5601;-3.0158,2.7576,-1.1064;-.2031,-.8915,.091;-1.6551,-2.5354,.6628;-2.0032,-2.0149,-.7428;-2.377,-2.162,1.415;-1.6514,-3.6357,.7192;-3.0754,-1.7807,-.8519;-1.7398,-2.758,-1.5193;-1.2245,-.8531,-.8975;-.3703,-2.026,.9193; Gaussian 16 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C8H14BN2O3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.90820000000002 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,28,27;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s22;s20s21;/rC:1.2326,-.4222,-.2239;2.3662,-.7142,.4905;3.3754,.1855,.2021;2.8795,1.059,-.708;1.5722,.6777,-.9634;2.4175,-1.4946,1.1295;4.361,.1253,.6526;3.3471,1.9089,-1.1944;.904,1.1796,-1.5318;-.6418,.7798,1.3279;-1.6579,.3825,1.4195;.0075,.5492,2.1778;-.4505,2.0337,.7633;.4665,2.6056,.9224;-1.2476,2.6523,-.1386;-2.5254,2.1119,-.3664;-2.4588,1.0822,-.754;-3.1282,2.1119,.5601;-3.0158,2.7576,-1.1064;-.2031,-.8915,.091;-1.6551,-2.5354,.6628;-2.0032,-2.0149,-.7428;-2.377,-2.162,1.415;-1.6514,-3.6357,.7192;-3.0754,-1.7807,-.8519;-1.7398,-2.758,-1.5193;-1.2245,-.8531,-.8975;-.3703,-2.026,.9193; chk=83_OMe_TS.chk Mem=24000MB 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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11 12 12 1 1 1 1 16 16 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3 0 0 1 1 1 1 0 0 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "83_OMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 714 A 630 A 630 952 714 53 52 940.0100824319 28 28 28 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 -0.0206870271 0.000000 1.371331 0.000000 2.267667 1.382495 0.000000 2.267286 2.200943 1.355369 0.000000 1.368232 2.163735 2.202767 1.385541 0.000000 2.094106 1.009857 2.144846 3.179659 3.132622 0.000000 3.294675 2.170386 1.085361 2.217568 3.270178 2.574671 0.000000 3.293455 3.268271 2.218271 1.085129 2.172421 4.224646 2.760450 0.000000 2.093937 3.132801 3.178458 2.143846 1.010699 4.065001 4.223062 2.571895 0.000000 2.714067 3.461370 4.214062 4.077056 3.187820 3.817192 5.090433 4.852646 3.275268 0.000000 3.421021 4.273063 5.182182 5.056882 4.024789 4.496233 6.073045 5.849143 3.988614 1.094854 0.000000 2.865792 3.163333 3.921533 4.103187 3.511704 3.329269 4.632405 4.936938 3.868158 1.094129 1.837522 0.000000 3.136742 3.944556 4.285860 3.768846 2.985258 4.561606 5.177398 4.274408 2.798570 1.388415 2.148199 2.101033 0.000000 3.326968 3.849266 3.851935 3.297400 2.914714 4.545423 4.625159 3.641998 2.871946 2.174077 3.114904 2.452698 1.092425 0.000000 3.951123 4.978820 5.251016 4.460503 3.539850 5.677772 6.202281 4.772742 2.956228 2.454381 2.783513 3.371059 1.353293 2.016429 0.000000 4.534846 5.713929 6.233277 5.517126 4.382192 6.298913 7.239335 5.934099 3.740060 2.862427 2.633063 3.915493 2.363811 3.294913 1.405970 0.000000 4.021380 5.296901 5.979706 5.338637 4.056708 5.828037 7.028877 5.881047 3.452993 2.779886 2.419810 3.868207 2.690909 3.699843 2.076282 1.102186 0.000000 5.104243 6.179024 6.792355 6.229724 5.145061 6.639700 7.748798 6.711874 4.637214 2.923462 2.427234 3.859032 2.686504 3.646501 2.077667 1.105327 1.798643 0.000000 5.379461 6.600659 7.012450 6.148038 5.039402 7.252557 8.027432 6.419853 4.246808 3.933611 3.723560 4.980275 3.255785 4.033002 2.018436 1.097656 1.800279 1.790661 0.000000 1.542958 2.606205 3.738738 3.734358 2.593439 2.882629 4.709647 4.700890 2.854591 2.124980 2.346157 2.544606 3.011663 3.656452 3.701638 3.823959 3.114179 4.218632 4.760293 0.000000 3.686544 4.417805 5.737739 5.946538 4.835694 4.229297 6.578255 6.944245 5.016607 3.529802 3.014426 3.817678 4.726279 5.567664 5.264999 4.838789 3.967442 4.876299 5.744273 2.266618 0.000000 3.643750 4.722800 5.887684 5.769885 4.481374 4.828980 6.857983 6.650287 4.390831 3.735205 3.246928 4.375881 4.590276 5.497460 4.766417 4.176676 3.130488 4.471444 4.892211 2.279867 1.538778 0.000000 4.329291 5.044715 6.330327 6.520255 5.414582 4.849178 7.156479 7.493152 5.533148 3.416554 2.644194 3.690382 4.662645 5.573076 5.183332 4.632704 3.903434 4.422891 5.564876 2.844882 1.107502 2.194956 0.000000 4.419710 4.972788 6.335496 6.678826 5.641696 4.616148 7.092230 7.706470 5.897854 4.570161 4.078786 4.732175 5.795379 6.594054 6.359078 5.914168 5.008143 5.936475 6.787359 3.165913 1.101777 2.210980 1.783954 0.000000 4.560566 5.705242 6.825652 6.598905 5.258930 5.846257 7.822816 7.414775 5.006122 4.150886 3.442074 4.910392 4.903922 5.910420 4.847797 3.961127 2.930237 4.141155 4.545825 3.151114 2.209230 1.102787 2.402458 2.817226 0.000000 3.996235 5.007593 6.147666 6.047044 4.804502 5.088771 7.088846 6.911075 4.742906 4.672081 4.301882 5.259284 5.462002 6.292762 5.605379 5.065792 3.981244 5.474285 5.676293 2.904914 2.195005 1.106569 3.061291 2.406030 1.784422 0.000000 2.583999 3.852149 4.842238 4.531582 3.188948 4.217136 5.878652 5.349437 3.010773 2.821045 2.661404 3.597528 3.419209 4.258447 3.586659 3.281060 2.299920 3.813113 4.035954 1.421934 2.334524 1.407178 2.896470 3.246397 2.070805 2.069064 0.000000 2.539374 3.064782 4.408579 4.767248 3.824673 2.845719 5.204307 5.811206 4.231786 2.848381 2.776564 2.891140 4.063545 4.706678 4.876034 4.839456 4.101678 4.985808 5.829670 1.414655 1.405717 2.330130 2.071580 2.066991 3.242643 2.891073 2.325176 0.000000 C8H14BN2O3(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 0 182.90820000000002 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,28,27;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:28nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s22;s20s21;/rC:-1.1328,-.6845,.2924;-2.1608,-1.2744,-.3973;-3.3493,-.6025,-.1795;-3.0752,.4255,.6602;-1.7205,.365,.9445;-2.0267,-2.0925,-.9739;-4.2891,-.9143,-.624;-3.728,1.1843,1.0793;-1.1902,1.0444,1.4724;.455,.7837,-1.3476;1.5353,.6166,-1.4081;-.1122,.351,-2.1772;-.0193,2.0026,-.8819;-1.0375,2.3426,-1.0848;.605,2.8493,-.0305;1.9667,2.6254,.2386;2.1235,1.639,.7048;2.5704,2.6896,-.685;2.2888,3.4179,.9264;.3765,-.845,.015;2.1666,-2.1631,-.4277;2.3663,-1.4737,.9334;2.8007,-1.6964,-1.2066;2.408,-3.2377,-.3988;3.3577,-.9994,1.024;2.2608,-2.196,1.765;1.3467,-.5059,.9976;.8054,-1.9732,-.723; 0.8066494 0.6412729 0.4233309 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= 709 709 709 709 709 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -672.983923720103 -673.069610312774 -0.085686592671 -673.334709469034 -0.265099156260 -673.335520987312 -0.000811518278 -673.335564004851 -0.000043017539 -673.335572587369 -0.000008582517 -673.335573429041 -0.000000841673 -673.335573654575 -0.000000225534 -673.335573766116 -0.000000111541 -673.335573818344 -0.000000052228 -673.335573834791 -0.000000016447 -673.335573840213 -0.000000005422 -673.335573842009 -0.000000001796 -673.335573842497 -0.000000000488 -673.335573842662 -0.000000000166 -673.335573842666 -0.000000000004 -673.335573842669 -0.000000000003 -673.335573843 17 0.7777 6.699729594763e+02 -3.453930798586e+03 1.170632869862e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144693010 LenY= 3144182500 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. 0.7777 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 C N C C N H H H H C H H C H O C H H H B C C H H H H O O 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 1 1 1 1 17 17 0.01699 0.01563 -0.00451 -0.00075 0.01622 -0.00210 -0.00004 -0.00059 -0.00190 -0.04398 0.00566 0.00616 0.03047 -0.00734 0.01836 -0.00188 0.00131 0.00186 -0.00022 0.04702 0.00046 0.00008 0.00051 0.00035 0.00007 0.00022 -0.00124 0.00510 19.09772 5.05086 -5.07027 -0.84351 5.24191 -9.38120 -0.15995 -2.65831 -8.50825 -49.43957 25.31182 27.52956 34.25365 -32.79726 -11.13170 -2.11094 5.85989 8.30703 -0.96535 67.44514 0.52093 0.08737 2.29684 1.55198 0.32288 0.98306 0.75228 -3.09221 6.81454 1.80227 -1.80920 -0.30098 1.87044 -3.34745 -0.05707 -0.94855 -3.03595 -17.64127 9.03189 9.82323 12.22255 -11.70288 -3.97207 -0.75323 2.09095 2.96415 -0.34446 24.06610 0.18588 0.03118 0.81957 0.55378 0.11521 0.35078 0.26843 -1.10338 6.37031 1.68479 -1.69126 -0.28136 1.74851 -3.12923 -0.05335 -0.88672 -2.83805 -16.49127 8.44312 9.18287 11.42579 -10.93999 -3.71313 -0.70413 1.95465 2.77093 -0.32201 22.49728 0.17376 0.02914 0.76614 0.51768 0.10770 0.32791 0.25093 -1.03145 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 -0.175766 -0.144764 0.007542 -0.012919 -0.110998 -0.013420 0.003272 0.001521 -0.009003 0.054288 -0.007230 -0.003708 -0.179216 0.027977 -0.148731 0.007864 0.003728 0.006343 0.002485 -0.053518 0.003083 0.003207 0.002273 0.000922 0.002546 0.001108 -0.004292 -0.049336 0.062309 -0.010942 0.002834 -0.000205 -0.009091 0.008188 -0.001061 0.000067 0.005188 -0.004120 0.005756 0.005196 -0.063273 -0.018861 -0.049289 -0.003139 -0.001227 -0.002881 -0.001607 0.043170 -0.000325 -0.001020 -0.000932 0.000478 -0.001128 -0.000288 0.010007 0.025601 0.113457 0.155706 -0.010376 0.013124 0.120089 0.005232 -0.002211 -0.001588 0.003814 -0.050168 0.001474 -0.001488 0.242488 -0.009116 0.198020 -0.004724 -0.002501 -0.003461 -0.000878 0.010348 -0.002758 -0.002187 -0.001340 -0.001401 -0.001417 -0.000819 -0.005715 0.023735 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 -0.033394 0.035200 -0.004622 -0.000711 0.023614 0.000973 0.000543 -0.003485 0.011108 -0.043610 -0.000236 -0.004342 0.141647 -0.011393 0.091549 -0.000439 -0.000423 0.001587 0.002894 -0.015703 -0.002987 -0.002675 -0.001427 -0.002253 -0.000926 -0.001973 0.036235 0.022677 0.045632 -0.045785 0.006196 -0.003696 -0.038444 -0.002012 0.001554 -0.002768 -0.000527 0.036973 -0.002917 -0.007787 -0.220526 0.000371 -0.146027 0.005242 0.003614 0.000113 0.003387 0.010243 -0.001400 0.001075 -0.001598 -0.000236 0.000912 0.001772 -0.043059 -0.025834 -0.247411 -0.208163 0.003735 -0.025755 -0.155959 0.011056 0.000485 0.000780 0.001739 0.106214 0.003772 0.000568 -0.342403 -0.021748 -0.276787 0.000294 -0.000846 -0.000378 0.001179 -0.090472 0.000356 0.000715 0.000542 0.000248 -0.000353 -0.001115 -0.047531 -0.090716 0.9634 -0.1136 -0.2429 0.2455 0.7382 0.6283 0.1079 -0.6649 0.7391 -0.1833 -0.1594 0.3427 -24.601 -21.388 45.989 -8.778 -7.632 16.41 -8.206 -7.134 15.34 1 C 13 0.718 -0.6228 -0.311 0.6843 0.5497 0.4791 -0.1274 -0.5568 0.8208 -0.1555 -0.1485 0.304 -5.996 -5.729 11.725 -2.14 -2.044 4.184 -2.0 -1.911 3.911 2 N 14 -0.3242 -0.2918 0.8999 0.3229 0.86 0.3952 0.8892 -0.4187 0.1845 -0.0138 0.0028 0.011 -1.854 0.378 1.477 -0.662 0.135 0.527 -0.619 0.126 0.493 3 C 13 0.3294 0.7373 0.5899 0.9426 -0.2925 -0.1608 -0.054 -0.609 0.7913 -0.0211 -0.0121 0.0332 -2.835 -1.619 4.455 -1.012 -0.578 1.59 -0.946 -0.54 1.486 4 C 13 0.9219 0.2383 0.3054 -0.3646 0.8003 0.4761 -0.131 -0.5503 0.8247 -0.1176 -0.1126 0.2303 -4.537 -4.344 8.881 -1.619 -1.55 3.169 -1.513 -1.449 2.962 5 N 14 0.975 -0.1323 0.1788 -0.2216 -0.6467 0.7298 -0.0191 0.7511 0.6599 -0.0139 -0.004 0.0179 -7.427 -2.11 9.537 -2.65 -0.753 3.403 -2.478 -0.704 3.181 6 H 1 -0.229 -0.207 0.9512 -0.1808 0.9692 0.1674 0.9565 0.1337 0.2593 -0.0027 -0.0011 0.0038 -1.435 -0.576 2.011 -0.512 -0.205 0.718 -0.479 -0.192 0.671 7 H 1 0.6275 0.4409 0.6417 0.1925 0.7108 -0.6766 0.7544 -0.5481 -0.3612 -0.0038 -0.0016 0.0054 -2.005 -0.864 2.869 -0.716 -0.308 1.024 -0.669 -0.288 0.957 8 H 1 0.8734 -0.4822 0.0684 -0.1389 -0.112 0.9839 0.4668 0.8689 0.1648 -0.0152 0.0037 0.0115 -8.097 1.969 6.128 -2.889 0.703 2.187 -2.701 0.657 2.044 9 H 1 -0.2642 -0.6149 0.743 0.8334 0.2422 0.4967 -0.4854 0.7505 0.4485 -0.1512 0.0637 0.0876 -20.291 8.541 11.749 -7.24 3.048 4.192 -6.768 2.849 3.919 10 C 13 0.9472 -0.0687 0.3131 -0.3001 -0.5337 0.7906 -0.1128 0.8429 0.5261 -0.0082 0.0 0.0081 -4.363 0.019 4.344 -1.557 0.007 1.55 -1.455 0.006 1.449 11 H 1 0.7662 0.1838 0.6158 0.3632 0.6667 -0.6509 -0.5301 0.7224 0.444 -0.011 0.0023 0.0087 -5.873 1.214 4.659 -2.096 0.433 1.662 -1.959 0.405 1.554 12 H 1 0.0797 0.8208 0.5656 0.9388 -0.2525 0.2342 -0.3351 -0.5123 0.7907 -0.2855 -0.2723 0.5578 -38.307 -36.544 74.851 -13.669 -13.04 26.709 -12.778 -12.19 24.968 13 C 13 0.1336 0.7869 0.6024 -0.2972 -0.5481 0.7819 0.9454 -0.2835 0.1606 -0.0374 0.006 0.0315 -19.978 3.195 16.784 -7.129 1.14 5.989 -6.664 1.066 5.598 14 H 1 0.0841 0.8228 0.5621 0.9546 -0.2284 0.1915 -0.2859 -0.5204 0.8046 -0.229 -0.1999 0.4289 16.571 14.466 -31.037 5.913 5.162 -11.075 5.527 4.825 -10.353 15 O 17 -0.34 -0.1199 0.9327 -0.0182 0.9925 0.121 0.9403 -0.0242 0.3396 -0.0067 -0.0031 0.0098 -0.895 -0.415 1.311 -0.32 -0.148 0.468 -0.299 -0.139 0.437 16 C 13 -0.3951 0.1945 0.8978 0.1805 0.9747 -0.1317 0.9007 -0.1101 0.4202 -0.0043 -0.0012 0.0055 -2.281 -0.636 2.916 -0.814 -0.227 1.041 -0.761 -0.212 0.973 17 H 1 -0.0962 0.5514 0.8287 -0.1339 0.8178 -0.5597 0.9863 0.1648 0.0048 -0.0037 -0.0029 0.0066 -1.988 -1.538 3.526 -0.709 -0.549 1.258 -0.663 -0.513 1.176 18 H 1 -0.5961 0.6235 0.5058 -0.098 -0.6818 0.725 0.7969 0.3826 0.4675 -0.0034 -0.0024 0.0059 -1.823 -1.304 3.127 -0.65 -0.465 1.116 -0.608 -0.435 1.043 19 H 1 0.2096 0.6428 0.7368 0.972 -0.0551 -0.2285 -0.1063 0.7641 -0.6363 -0.0657 -0.055 0.1207 -11.242 -9.423 20.665 -4.012 -3.362 7.374 -3.75 -3.143 6.893 20 B 11 0.3095 0.2107 0.9273 0.4137 0.8482 -0.3308 0.8562 -0.486 -0.1754 -0.0031 -0.0019 0.0051 -0.422 -0.258 0.68 -0.151 -0.092 0.243 -0.141 -0.086 0.227 21 C 13 -0.3647 -0.6207 0.694 0.2294 0.6625 0.7131 0.9024 -0.4193 0.0992 -0.0034 -0.0012 0.0046 -0.455 -0.158 0.613 -0.162 -0.056 0.219 -0.152 -0.053 0.204 22 C 13 0.3538 -0.0017 0.9353 0.3104 0.9435 -0.1158 0.8823 -0.3313 -0.3343 -0.0019 -0.0015 0.0034 -1.038 -0.783 1.822 -0.37 -0.28 0.65 -0.346 -0.261 0.608 23 H 1 0.6512 0.7383 -0.1758 0.1751 0.0793 0.9814 0.7384 -0.6698 -0.0776 -0.0016 -0.0014 0.003 -0.837 -0.759 1.596 -0.299 -0.271 0.569 -0.279 -0.253 0.532 24 H 1 -0.1089 0.399 0.9104 0.2975 0.887 -0.3531 0.9485 -0.2324 0.2153 -0.0017 -0.0013 0.003 -0.897 -0.693 1.59 -0.32 -0.247 0.567 -0.299 -0.231 0.53 25 H 1 -0.5765 -0.1521 0.8028 0.345 0.8454 0.4079 0.7407 -0.5121 0.4349 -0.0019 -0.0016 0.0035 -1.003 -0.871 1.874 -0.358 -0.311 0.669 -0.335 -0.29 0.625 26 H 1 0.4732 0.3478 0.8094 0.7036 -0.7021 -0.1097 0.5301 0.6214 -0.5769 -0.0513 -0.0337 0.085 3.713 2.441 -6.154 1.325 0.871 -2.196 1.238 0.814 -2.053 27 O 17 PT9844.500S 2024-09-22T18:32:11.000 -19.26803 -19.22352 -19.22101 -14.48777 -14.48598 -10.33078 -10.33068 -10.32928 -10.31926 -10.31886 -10.31558 -10.31552 -10.25265 -6.84964 -1.15701 -1.14000 -1.13268 -1.06911 -1.00615 -0.87075 -0.84058 -0.81288 -0.78195 -0.75380 -0.71723 -0.69404 -0.67197 -0.64969 -0.59531 -0.58562 -0.58098 -0.57346 -0.56401 -0.54848 -0.54235 -0.53901 -0.53583 -0.52989 -0.50179 -0.47987 -0.47480 -0.46823 -0.44397 -0.42912 -0.40979 -0.40776 -0.40414 -0.39398 -0.38768 -0.33969 -0.33262 -0.29388 -0.16346 0.06975 0.09052 0.10581 0.11944 0.13019 0.14562 0.14868 0.15400 0.15845 0.16461 0.17120 0.17769 0.18352 0.19363 0.19996 0.20782 0.21770 0.22246 0.23066 0.23583 0.24066 0.24657 0.26417 0.26857 0.27605 0.28400 0.28892 0.29001 0.29960 0.30575 0.30964 0.32210 0.33080 0.33392 0.34422 0.35072 0.35957 0.37488 0.38768 0.39310 0.39488 0.40223 0.40318 0.41786 0.42567 0.43480 0.43898 0.44323 0.45731 0.46438 0.46797 0.47290 0.47700 0.47904 0.48082 0.48813 0.49732 0.50448 0.50644 0.50915 0.51328 0.52410 0.52551 0.53387 0.53656 0.54048 0.54789 0.55013 0.55533 0.55927 0.57435 0.58066 0.59620 0.60092 0.60469 0.60824 0.61836 0.63277 0.64988 0.65856 0.65963 0.66992 0.68673 0.68910 0.69770 0.71319 0.71798 0.72805 0.73878 0.74168 0.74871 0.75512 0.76158 0.77139 0.78461 0.79268 0.80523 0.81718 0.82741 0.83079 0.84901 0.85704 0.87229 0.87484 0.88248 0.88551 0.89274 0.91171 0.93885 0.94303 0.94516 0.95863 0.97709 0.98295 0.99204 0.99746 1.01064 1.01608 1.02497 1.03169 1.03843 1.04708 1.05564 1.05754 1.08020 1.08399 1.08438 1.09336 1.10123 1.10800 1.11462 1.12448 1.13715 1.14687 1.15803 1.16077 1.16850 1.17133 1.17792 1.18321 1.19300 1.20259 1.22532 1.23635 1.24051 1.24414 1.25511 1.26234 1.27549 1.27992 1.28670 1.29979 1.31899 1.32642 1.33285 1.34393 1.34998 1.36000 1.37411 1.37829 1.38712 1.39681 1.40870 1.41597 1.41728 1.42968 1.43661 1.44767 1.46381 1.47041 1.48134 1.49440 1.50245 1.51047 1.51543 1.52343 1.53413 1.54596 1.55415 1.55723 1.57202 1.57757 1.58982 1.59600 1.60959 1.61900 1.62497 1.63485 1.64448 1.64598 1.66437 1.68427 1.68863 1.70449 1.71176 1.73709 1.74303 1.75240 1.75987 1.77886 1.78900 1.79625 1.81236 1.82629 1.83839 1.84626 1.85335 1.86426 1.88737 1.91363 1.92515 1.93615 1.93688 1.94849 1.97277 1.98414 2.00716 2.01259 2.03833 2.04876 2.04937 2.06696 2.08454 2.10297 2.10703 2.10969 2.13847 2.15434 2.17316 2.18086 2.18921 2.21323 2.22327 2.23346 2.25032 2.27934 2.28433 2.30204 2.32897 2.35217 2.36079 2.38593 2.39070 2.40292 2.41742 2.43147 2.43946 2.46144 2.47172 2.50160 2.53045 2.53877 2.56019 2.57994 2.60602 2.61996 2.63009 2.65484 2.66147 2.66701 2.67559 2.68522 2.69198 2.70214 2.71406 2.72320 2.73564 2.74275 2.77331 2.78213 2.80056 2.80556 2.81121 2.81944 2.83640 2.85498 2.85950 2.86977 2.88979 2.89458 2.90189 2.91415 2.92059 2.92812 2.93911 2.95114 2.95957 2.97722 2.98652 2.99823 3.01123 3.01413 3.02232 3.02990 3.03450 3.05389 3.06366 3.06685 3.07238 3.08382 3.08735 3.09708 3.10498 3.10968 3.12704 3.14074 3.14139 3.15381 3.16303 3.17065 3.17845 3.18931 3.19028 3.19918 3.20963 3.22507 3.23057 3.23430 3.24138 3.24807 3.25448 3.25791 3.28840 3.29305 3.31341 3.31696 3.32439 3.33417 3.34897 3.35144 3.36534 3.37064 3.37968 3.38796 3.41195 3.41694 3.42966 3.43410 3.45155 3.45455 3.46229 3.47447 3.48155 3.49542 3.50676 3.51862 3.52280 3.54027 3.55243 3.56186 3.57313 3.58890 3.59957 3.60363 3.60486 3.61351 3.62784 3.63797 3.64296 3.65096 3.66073 3.67517 3.67842 3.68536 3.69264 3.71429 3.73619 3.74336 3.75487 3.75830 3.77060 3.77619 3.78741 3.79254 3.79633 3.81051 3.83679 3.84401 3.84593 3.85651 3.87053 3.87869 3.89757 3.90304 3.90551 3.92204 3.92770 3.93876 3.94463 3.95299 3.95581 3.96860 3.98173 3.99361 4.00418 4.00882 4.01983 4.03104 4.03866 4.04938 4.05855 4.06598 4.08426 4.09339 4.10325 4.11605 4.14551 4.15828 4.16673 4.17820 4.19492 4.20802 4.21658 4.22696 4.23698 4.24975 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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) GINC-BERON208 GRUFOR 2024-09-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-673.3355738 S2=0.777699 S2-1=0. 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