Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 27-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 74 75 359 (5D, 7F) def2SVP 96 96 C1[X(C13H13BN3O4)] C1[X(C13H13BN3O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 272.9677999999999 0 2 AuxInfo=1/0/N:3,2,4,1,5,29,31,13,12,14,27,28,6,33,34;15,23,18,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HC3OO1CHHHN2N2C3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s18;s20;s20;s21;s23;s23;s23;s13s14;s12s14;s13;s29;s12;s31;s29;s31;/rC:-3.0696,-1.5471,-.4487;-4.4489,-1.6075,-.5232;-5.213,-.8758,.3874;-4.5664,-.1033,1.3534;-3.1845,-.0778,1.382;-2.461,-.7896,.49;-6.3033,-.9088,.3455;-2.3907,-2.0842,-1.1142;-4.9165,-2.2238,-1.2911;-5.1274,.4794,2.0843;-2.5934,.5005,2.0953;1.0529,-1.1296,.0383;.9769,-.0557,1.0523;-.9562,-.715,.521;.8012,.3688,-2.904;-.2153,-.0255,-2.9562;1.5833,-.1697,-3.4425;1.0881,1.4497,-2.1786;2.1037,1.842,-2.1012;.0888,2.2361,-1.4164;-1.1413,1.6814,-1.4131;.3297,3.2753,-.861;-2.1171,2.3925,-.6763;-2.2119,3.4268,-1.0375;-3.0648,1.8583,-.8215;-1.845,2.4171,.3902;-.2626,.2118,1.3687;-.1352,-1.5557,-.2988;2.1593,.7289,1.6506;1.9762,1.5197,2.3477;2.3318,-1.7499,-.5544;2.2582,-2.5503,-1.2608;3.3401,.4431,1.3224;3.463,-1.3188,-.2109; /usr/local/CompChem/Gaussian/g16/g16 Output=4_adduct_COOMe_3.log chk=4_adduct_COOMe_3.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 12 12 12 12 12 14 1 1 1 1 1 12 12 11 12 1 1 12 1 12 16 16 12 1 1 1 14 14 12 1 12 1 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 0 0 0 0 0 2 1 1 1 1 1 0 0 3 0 1 1 0 1 0 0 0 0 1 1 1 2 2 0 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 14 14 15 15 15 18 18 20 20 21 23 23 23 29 29 31 31 2 6 8 3 9 4 7 5 10 6 11 14 26 13 28 31 27 29 27 28 16 17 18 19 20 21 22 23 24 25 26 30 33 32 34 1.3826 1.3511 1.092 1.3958 1.0901 1.3958 1.0915 1.3825 1.0901 1.3512 1.092 1.5069 2.6722 1.4789 1.3064 1.54 1.3069 1.54 1.4348 1.4328 1.0916 1.0917 1.333 1.0915 1.4825 1.3494 1.2027 1.4145 1.0996 1.0976 1.1009 1.07 1.2584 1.07 1.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 13 13 28 12 12 27 6 6 27 16 16 17 15 15 19 18 18 21 20 21 21 21 24 24 25 11 13 12 13 13 30 12 12 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 20 20 20 21 23 23 23 23 23 23 26 27 28 29 29 29 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 26 28 31 31 27 29 29 27 28 28 17 18 18 19 20 20 21 22 22 23 24 25 26 25 26 26 23 14 14 30 33 33 32 34 34 120.7531 124.4628 114.7841 119.2132 119.378 121.4088 119.2108 120.3909 120.3983 119.184 121.4326 119.3834 120.7904 124.3593 114.8495 120.8477 119.4639 119.674 96.5835 111.5286 126.8024 121.6384 111.3079 126.6437 121.9952 121.7927 122.0987 116.1071 117.7371 121.2915 120.9465 122.0219 124.3903 113.5865 113.4309 124.1074 122.4574 115.0523 111.1759 106.382 110.2041 109.8723 108.5754 110.6321 122.2048 100.5576 100.4938 119.8865 120.2269 119.8865 119.8865 120.2269 119.8865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 4 6 1 1 5 5 5 28 28 31 31 13 31 13 13 28 28 12 29 12 12 27 27 6 28 6 27 16 16 17 17 15 15 19 19 18 22 20 20 20 21 24 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 21 21 21 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 14 14 14 14 26 13 13 13 13 28 28 31 31 31 31 27 27 29 29 29 29 27 27 28 28 18 18 18 18 20 20 20 20 21 21 23 23 23 26 26 26 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 26 26 27 28 27 28 23 27 29 27 29 14 14 32 34 32 34 14 14 30 33 30 33 13 13 12 12 19 20 19 20 21 22 21 22 23 23 24 25 26 11 11 11 -0.1033 179.842 179.8801 -0.1745 0.2942 -178.323 -179.6908 1.692 -0.1538 179.9426 179.902 -0.0016 0.2236 -179.7845 -179.8728 0.1192 -0.0397 179.6196 179.9682 -0.3725 -0.2215 178.3928 -179.9116 -1.2972 -105.2187 74.4587 171.1769 -8.3601 -7.4567 173.0062 -3.065 -0.0525 -177.4237 -178.0534 4.5753 0.4384 178.5584 177.8157 -2.1843 0.0 180.0 -0.3644 177.1487 177.1121 -2.8879 0.0 180.0 -178.8718 0.6914 178.8409 -0.7209 178.7056 -1.7383 0.5624 -179.8815 6.1358 -173.1293 -174.2748 6.46 178.9837 -1.7374 56.8611 176.455 -63.5752 -88.6245 149.3874 28.7426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 380 A 359 A 616 380 1635.4537327587 34 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 52 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00240 0.00291 0.00411 0.00546 0.00729 0.00826 0.01027 0.01159 0.01568 0.01737 0.01934 0.02081 0.02121 0.02154 0.02175 0.02214 0.02236 0.02249 0.02312 0.02431 0.02865 0.02993 0.03100 0.03385 0.04392 0.05054 0.07057 0.07359 0.07690 0.07912 0.09056 0.11793 0.13268 0.14183 0.14747 0.15435 0.15757 0.15984 0.15996 0.16001 0.16005 0.16068 0.16143 0.18353 0.20984 0.21184 0.21750 0.21835 0.22136 0.22268 0.23316 0.23623 0.24449 0.24622 0.25029 0.25304 0.25948 0.26044 0.28379 0.29146 0.29804 0.32116 0.33540 0.33707 0.33911 0.34001 0.34334 0.34569 0.34597 0.34631 0.34636 0.34646 0.34804 0.34807 0.34835 0.36339 0.37294 0.37899 0.38447 0.42772 0.43583 0.44178 0.45977 0.48650 0.49789 0.52560 0.54801 0.56284 0.59461 0.61930 0.64552 0.80269 0.88410 1.03445 1.45517 -1.29678629e-09 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 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 2.61310 2.55300 2.06391 2.63766 2.05994 2.63782 2.06273 2.61274 2.05997 2.55315 2.06389 2.85592 4.99363 2.81702 2.48631 2.80705 2.48886 2.80923 2.70545 2.70352 2.06383 2.06451 2.51964 2.06376 2.80421 2.54306 2.27545 2.67324 2.07889 2.07396 2.07975 2.11163 2.27416 2.11629 2.27260 2.10777 2.17435 2.00106 2.08032 2.08393 2.11893 2.08083 2.10120 2.10116 2.08001 2.11908 2.08409 2.10818 2.17239 2.00262 2.10926 2.08498 2.08874 1.76394 1.93811 2.26367 2.08038 1.93473 2.25874 2.08467 2.12438 2.12724 2.03119 2.05991 2.11584 2.10728 2.13152 2.16720 1.98444 1.98053 2.16275 2.13991 2.01184 1.93952 1.85527 1.92129 1.91743 1.89742 1.93305 2.25089 1.76019 1.75980 1.95398 2.19234 2.13551 1.94023 2.20952 2.13281 0.00033 3.14050 -3.14006 0.00012 0.00291 -3.11699 -3.13978 0.02351 -0.00276 3.14000 3.14027 -0.00014 0.00205 -3.13828 -3.14071 0.00213 0.00113 3.14069 3.14149 -0.00213 -0.00365 3.11620 3.13978 -0.02355 -1.91602 1.22366 3.04082 -0.07037 -0.07934 3.09266 0.02810 0.03512 -2.99614 -3.05643 0.19549 -0.01435 3.08313 -3.00416 0.17491 0.19094 -2.91318 -0.03520 3.00855 -2.98243 0.21414 0.27759 -2.80902 -3.08402 0.02876 3.10444 -0.00828 3.11429 -0.02018 -0.00805 3.14067 0.11082 -3.03197 -3.02418 0.11621 3.10626 -0.03415 1.09010 -3.10738 -1.01297 -1.69373 2.46121 0.35293 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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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-0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00000 -0.00004 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00011 -0.00010 -0.00011 2.61311 2.55299 2.06391 2.63766 2.05994 2.63782 2.06273 2.61274 2.05997 2.55315 2.06389 2.85593 4.99329 2.81701 2.48632 2.80705 2.48886 2.80924 2.70546 2.70351 2.06383 2.06451 2.51964 2.06376 2.80421 2.54306 2.27545 2.67325 2.07889 2.07395 2.07974 2.11163 2.27415 2.11630 2.27260 2.10777 2.17435 2.00107 2.08032 2.08394 2.11893 2.08083 2.10120 2.10116 2.08001 2.11908 2.08409 2.10817 2.17239 2.00262 2.10926 2.08498 2.08874 1.76396 1.93811 2.26367 2.08037 1.93473 2.25876 2.08465 2.12437 2.12725 2.03120 2.05990 2.11585 2.10728 2.13151 2.16720 1.98445 1.98053 2.16275 2.13990 2.01184 1.93952 1.85526 1.92128 1.91743 1.89743 1.93306 2.25084 1.76018 1.75980 1.95396 2.19236 2.13552 1.94022 2.20953 2.13281 0.00033 3.14050 -3.14005 0.00012 0.00292 -3.11695 -3.13977 0.02354 -0.00277 3.14000 3.14027 -0.00015 0.00206 -3.13828 -3.14071 0.00214 0.00113 3.14068 3.14149 -0.00214 -0.00366 3.11617 3.13979 -0.02357 -1.91598 1.22368 3.04081 -0.07036 -0.07932 3.09269 0.02820 0.03512 -2.99617 -3.05645 0.19544 -0.01434 3.08317 -3.00422 0.17483 0.19085 -2.91329 -0.03521 3.00857 -2.98242 0.21413 0.27757 -2.80906 -3.08398 0.02878 3.10441 -0.00830 3.11429 -0.02018 -0.00804 3.14068 0.11082 -3.03201 -3.02418 0.11617 3.10622 -0.03415 1.09011 -3.10738 -1.01296 -1.69384 2.46111 0.35282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000315 0.000087 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.357306e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 14 14 15 15 15 18 18 20 20 21 23 23 23 29 29 31 31 2 6 8 3 9 4 7 5 10 6 11 14 26 13 28 31 27 29 27 28 16 17 18 19 20 21 22 23 24 25 26 30 33 32 34 1.3828 1.351 1.0922 1.3958 1.0901 1.3959 1.0915 1.3826 1.0901 1.3511 1.0922 1.5113 2.6425 1.4907 1.3157 1.4854 1.317 1.4866 1.4317 1.4306 1.0921 1.0925 1.3333 1.0921 1.4839 1.3457 1.2041 1.4146 1.1001 1.0975 1.1006 1.1174 1.2034 1.1199 1.2026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 13 13 28 12 12 27 6 6 27 16 16 17 15 15 19 18 18 21 20 21 21 21 24 24 25 11 13 12 13 13 30 12 12 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 20 20 20 21 23 23 23 23 23 23 26 27 28 29 29 29 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 26 28 31 31 27 29 29 27 28 28 17 18 18 19 20 20 21 22 22 23 24 25 26 25 26 26 23 14 14 30 33 33 32 34 34 120.7664 124.5811 114.6524 119.1935 119.4006 121.4059 119.2226 120.3899 120.3875 119.176 121.4144 119.4096 120.7896 124.4688 114.7415 120.8515 119.4608 119.6761 101.0662 111.0455 129.6987 119.1968 110.8519 129.4162 119.4428 121.718 121.8818 116.3789 118.0242 121.2287 120.7382 122.1272 124.1714 113.7003 113.4762 123.9162 122.6076 115.2701 111.1264 106.2989 110.082 109.8608 108.7141 110.7555 128.9667 100.8514 100.8293 111.9551 125.6119 122.3557 111.1671 126.5961 122.2012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 4 6 1 1 5 5 5 28 28 31 31 13 31 13 13 28 28 12 29 12 12 27 27 6 28 6 27 16 16 17 17 15 15 19 19 18 22 20 20 20 21 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 21 21 21 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 14 14 14 14 26 13 13 13 13 28 28 31 31 31 31 27 27 29 29 29 29 27 27 28 28 18 18 18 18 20 20 20 20 21 21 23 23 23 26 26 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 26 26 27 28 27 28 23 27 29 27 29 14 14 32 34 32 34 14 14 30 33 30 33 13 13 12 12 19 20 19 20 21 22 21 22 23 23 24 25 26 11 11 0.0188 179.9376 -179.912 0.0067 0.1667 -178.5904 -179.8959 1.3469 -0.1584 179.9089 179.9245 -0.0082 0.1176 -179.8104 -179.9496 0.1223 0.0647 179.9484 179.9942 -0.1221 -0.2092 178.5453 179.8963 -1.3492 -109.7797 70.1104 174.2263 -4.0318 -4.5456 177.1963 1.61 2.0124 -171.6663 -175.1203 11.201 -0.8224 176.6506 -172.1255 10.0214 10.9402 -166.913 -2.0171 172.3775 -170.8805 12.2693 15.905 -160.9452 -176.7012 1.6478 177.8715 -0.4746 178.4356 -1.1562 -0.4611 179.9471 6.3496 -173.7193 -173.2728 6.6583 177.9755 -1.9566 62.4584 -178.0399 -58.0387 -97.0434 141.017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0271956977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.9677999999999 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6.924738 4.424358 3.589548 2.168108 3.937642 5.313137 5.783049 5.911905 4.307931 4.121698 3.856790 4.558228 3.449698 4.781109 5.310734 5.600009 3.992350 2.571909 4.468654 1.117425 0.000000 5.327685 6.702783 7.582603 7.286044 6.028906 4.935451 8.650001 4.678267 7.215403 8.168834 5.989586 1.485426 2.693974 3.553281 3.431296 3.801264 3.377776 3.672599 3.819884 4.466793 4.742895 5.221136 5.830561 6.699350 6.190957 5.720640 3.752676 2.417495 3.390808 4.449713 0.000000 5.200732 6.524286 7.563299 7.473078 6.325259 5.097578 8.588929 4.371485 6.877437 8.436520 6.470458 2.159170 3.585550 3.911025 3.486607 3.655183 3.282101 4.102466 4.409150 4.985695 5.057248 5.899744 6.204534 7.099687 6.408843 6.243781 4.454451 2.542352 4.450891 5.495570 1.119895 0.000000 6.904711 8.206447 8.611168 7.808299 6.438623 5.927098 9.685447 6.720193 9.021059 8.361693 5.853940 3.146824 2.396165 4.486213 4.294656 5.054118 4.572174 3.404730 2.868027 3.700889 4.686182 3.622898 5.441949 5.963663 6.280956 5.002437 3.525572 4.377660 1.203432 2.033774 3.333752 4.409641 0.000000 6.466586 7.847244 8.665299 8.267105 6.958498 5.963822 9.743881 5.861073 8.394243 9.089847 6.779302 2.404734 3.165130 4.510537 4.017260 4.625924 3.786991 4.057827 3.870417 4.969530 5.510529 5.548725 6.604032 7.386199 7.099101 6.421207 4.403855 3.535693 3.347426 4.418588 1.202610 2.033675 2.933974 0.000000 C13H13BN3O4(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 0 272.9677999999999 AuxInfo=1/0/N:3,2,4,1,5,29,31,13,12,14,27,28,6,33,34;15,23,18,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HC3OO1CHHHN2N2C3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s18;s20;s20;s21;s23;s23;s23;s13s14;s12s14;s13;s29;s12;s31;s29;s31;/rC:2.8553,1.1089,-.9053;4.2071,.884,-1.0905;4.9196,.1802,-.1182;4.2514,-.2767,1.0191;2.899,-.023,1.1537;2.2246,.6567,.2005;5.9869,-.0097,-.2451;2.2144,1.6462,-1.6077;4.6933,1.2579,-1.9916;4.7733,-.8271,1.8019;2.2923,-.3401,2.0048;-1.221,1.5543,-.0899;-1.2207,.7206,1.1459;.7399,.8914,.3577;-2.1977,-.7244,-2.3866;-1.1869,-.6979,-2.7994;-2.9887,-.2044,-2.9319;-2.4599,-1.3529,-1.2402;-3.4598,-1.3674,-.8014;-1.4462,-2.0824,-.4389;-.1917,-1.9422,-.9054;-1.7061,-2.7387,.5367;.8114,-2.5859,-.1435;.66,-3.6755,-.1285;1.7667,-2.3488,-.629;.7971,-2.2132,.892;.0004,.3299,1.4475;-.0092,1.6549,-.5923;-2.3688,.2079,1.9389;-2.039,-.2507,2.903;-2.3387,2.2838,-.742;-2.0271,2.6966,-1.7353;-3.5204,.215,1.5898;-3.4364,2.4686,-.287; 0.5026401 0.2260852 0.1987203 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= 378 378 378 378 378 MxSgAt= 34 MxSgA2= 34. 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= 378 378 378 378 378 MxSgAt= 34 MxSgA2= 34. 1 0.7676 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 C C C C C N H H H H H C C B C H H C H C O O C H H H N N C H C H O O 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 13 17 17 13 1 1 1 14 14 13 1 13 1 17 17 0.01944 -0.01413 0.01971 -0.01413 0.01935 -0.04198 -0.00158 -0.00144 0.00067 0.00067 -0.00143 0.03521 0.03310 0.04064 0.00147 -0.00016 -0.00009 0.00031 0.00008 0.00056 0.01389 -0.00001 0.00013 0.00001 0.00002 0.00002 -0.01281 -0.01568 -0.02335 0.00001 -0.02346 -0.00001 0.02991 0.02966 21.85504 -15.88431 22.15221 -15.88970 21.75248 -13.56312 -7.07803 -6.41575 3.01068 3.00926 -6.40224 39.57844 37.20609 58.28766 1.65108 -0.70678 -0.38289 0.35010 0.33931 0.62555 -8.41750 0.00877 0.14235 0.06608 0.10450 0.08580 -4.14022 -5.06479 -26.25163 0.04910 -26.37676 -0.03816 -18.13141 -17.97730 7.79842 -5.66792 7.90446 -5.66984 7.76183 -4.83966 -2.52562 -2.28930 1.07429 1.07378 -2.28448 14.12257 13.27606 20.79849 0.58915 -0.25220 -0.13663 0.12493 0.12107 0.22321 -3.00357 0.00313 0.05079 0.02358 0.03729 0.03062 -1.47733 -1.80724 -9.36723 0.01752 -9.41188 -0.01362 -6.46974 -6.41475 7.29006 -5.29844 7.38918 -5.30023 7.25585 -4.52417 -2.36098 -2.14006 1.00426 1.00378 -2.13556 13.20195 12.41062 19.44267 0.55074 -0.23576 -0.12772 0.11678 0.11318 0.20866 -2.80778 0.00293 0.04748 0.02204 0.03486 0.02862 -1.38103 -1.68943 -8.75660 0.01638 -8.79834 -0.01273 -6.04799 -5.99658 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 -0.044585 0.026466 -0.049558 0.026457 -0.046722 0.048789 0.008313 0.000165 0.002904 0.002649 0.000084 -0.133243 -0.131512 -0.093992 -0.005877 -0.001033 -0.000763 -0.000399 -0.000590 -0.001469 -0.011549 -0.000196 -0.001125 -0.000684 0.000144 -0.001187 -0.041320 -0.030263 0.026334 0.001748 0.025287 0.001982 -0.169305 -0.165438 0.090715 -0.045736 0.100597 -0.046161 0.092193 -0.096529 -0.000729 -0.002550 -0.001640 -0.001792 -0.003016 0.218261 0.209998 0.157252 0.005882 -0.000348 -0.000812 0.001227 0.001825 0.003831 0.023131 0.001874 0.002830 0.001765 0.001821 0.002845 0.065089 0.050303 -0.037287 -0.003076 -0.037143 -0.002634 0.265813 0.259032 -0.046130 0.019270 -0.051038 0.019703 -0.045471 0.047740 -0.007584 0.002386 -0.001263 -0.000857 0.002931 -0.085019 -0.078486 -0.063260 -0.000005 0.001381 0.001575 -0.000828 -0.001236 -0.002363 -0.011582 -0.001678 -0.001705 -0.001081 -0.001964 -0.001658 -0.023769 -0.020041 0.010954 0.001328 0.011856 0.000652 -0.096508 -0.093594 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 -0.022913 0.010298 -0.020021 0.008674 -0.013683 0.016128 0.000901 0.001041 0.000800 0.000196 -0.000292 -0.035892 -0.023885 -0.027959 0.001703 -0.000413 -0.000284 -0.001552 -0.001838 -0.000449 -0.002322 0.001315 0.001583 0.000762 0.001842 0.001708 -0.000540 -0.008155 0.004786 -0.001028 0.006079 0.001908 -0.035307 -0.049392 -0.004791 0.001204 -0.004059 0.003526 -0.003017 0.003662 0.000981 -0.001681 -0.001024 0.001613 0.001636 -0.019267 -0.004407 -0.009840 0.000667 0.000046 -0.001644 -0.000688 -0.000626 0.000194 -0.000156 0.001574 -0.000053 -0.000104 0.000054 -0.000777 -0.010371 0.007345 0.001882 0.003519 0.002752 -0.003169 -0.015248 -0.020659 0.032400 -0.015758 0.034782 -0.015382 0.033787 -0.036061 0.001663 -0.002275 -0.000265 0.000019 -0.001782 0.136305 0.135719 0.094159 0.009742 0.003349 0.001823 0.000828 0.001367 0.000844 0.005439 -0.000685 -0.000342 -0.000285 0.000304 -0.002222 0.041177 0.023347 -0.025188 -0.001878 -0.023325 -0.002233 0.186383 0.186789 -0.067 -0.2289 0.9711 0.9852 0.1389 0.1007 -0.1579 0.9635 0.2162 -0.0534 -0.0483 0.1017 -7.171 -6.482 13.653 -2.559 -2.313 4.872 -2.392 -2.162 4.554 1 C 13 -0.1324 0.9665 0.2198 0.2089 -0.1896 0.9594 0.9689 0.1729 -0.1768 -0.0507 0.0226 0.0281 -6.808 3.039 3.769 -2.429 1.084 1.345 -2.271 1.014 1.257 2 C 13 -0.0466 -0.2187 0.9747 0.9909 0.1133 0.0728 -0.1264 0.9692 0.2115 -0.0587 -0.0521 0.1108 -7.87 -6.997 14.868 -2.808 -2.497 5.305 -2.625 -2.334 4.959 3 C 13 -0.1189 0.9688 0.2177 -0.2977 -0.2439 0.923 0.9472 0.0449 0.3174 -0.0507 0.0226 0.0281 -6.801 3.037 3.764 -2.427 1.084 1.343 -2.269 1.013 1.256 4 C 13 -0.0293 -0.2287 0.9731 0.9951 0.0851 0.05 -0.0942 0.9698 0.2251 -0.0533 -0.048 0.1014 -7.155 -6.447 13.602 -2.553 -2.3 4.854 -2.387 -2.15 4.537 5 C 13 -0.1057 0.9678 0.2283 0.9941 0.0972 0.0481 -0.0243 -0.2321 0.9724 -0.1068 0.0505 0.0563 -4.119 1.949 2.17 -1.47 0.696 0.774 -1.374 0.65 0.724 6 N 14 -0.0466 -0.2172 0.975 -0.1228 0.9699 0.2102 0.9913 0.11 0.0719 -0.008 -5.0E-4 0.0085 -4.269 -0.258 4.527 -1.523 -0.092 1.615 -1.424 -0.086 1.51 7 H 1 -0.1153 0.9368 0.3303 0.8933 -0.0476 0.4469 -0.4344 -0.3465 0.8314 -0.0035 -7.0E-4 0.0042 -1.857 -0.39 2.247 -0.663 -0.139 0.802 -0.619 -0.13 0.75 8 H 1 -0.1029 0.9561 0.2744 0.2621 -0.24 0.9347 0.9595 0.1681 -0.2259 -0.0018 -0.0015 0.0033 -0.962 -0.791 1.753 -0.343 -0.282 0.625 -0.321 -0.264 0.585 9 H 1 -0.0943 0.9856 0.1405 -0.3523 -0.165 0.9212 0.9311 0.0374 0.3628 -0.0018 -0.0015 0.0033 -0.965 -0.788 1.753 -0.344 -0.281 0.625 -0.322 -0.263 0.585 10 H 1 -0.0483 0.9595 0.2774 0.9234 0.1487 -0.3538 0.3807 -0.2391 0.8932 -0.0035 -6.0E-4 0.0041 -1.876 -0.315 2.191 -0.669 -0.112 0.782 -0.626 -0.105 0.731 11 H 1 0.7028 -0.1892 0.6858 0.7045 0.3188 -0.634 -0.0986 0.9287 0.3574 -0.1424 -0.1321 0.2745 -19.106 -17.733 36.838 -6.817 -6.327 13.145 -6.373 -5.915 12.288 12 C 13 0.7296 0.2918 -0.6184 0.6812 -0.2309 0.6947 -0.06 0.9282 0.3673 -0.1373 -0.1279 0.2652 -18.428 -17.164 35.593 -6.576 -6.125 12.7 -6.147 -5.725 11.872 13 C 13 -0.361 -0.3571 0.8615 0.927 -0.0363 0.3733 -0.102 0.9334 0.3441 -0.0982 -0.0969 0.195 -16.808 -16.584 33.391 -5.997 -5.917 11.915 -5.606 -5.532 11.138 14 B 11 0.3287 -0.5854 0.7411 0.94 0.1265 -0.317 0.0918 0.8008 0.5919 -0.0074 -0.0059 0.0133 -0.994 -0.788 1.782 -0.355 -0.281 0.636 -0.331 -0.263 0.594 15 C 13 0.1777 0.7813 -0.5983 0.9831 -0.1142 0.1428 -0.0432 0.6136 0.7884 -0.003 -0.001 0.004 -1.604 -0.522 2.126 -0.572 -0.186 0.759 -0.535 -0.174 0.709 16 H 1 -0.5267 0.647 -0.5513 0.7629 0.6458 0.029 -0.3748 0.4053 0.8338 -0.0021 -0.0011 0.0032 -1.139 -0.569 1.708 -0.406 -0.203 0.609 -0.38 -0.19 0.57 17 H 1 0.8122 0.3235 0.4854 -0.2938 -0.492 0.8195 -0.5039 0.8083 0.3046 -0.0014 -0.0011 0.0025 -0.192 -0.145 0.336 -0.068 -0.052 0.12 -0.064 -0.048 0.112 18 C 13 -0.2477 -0.4518 0.8571 0.8604 0.3041 0.409 -0.4454 0.8387 0.3134 -0.0018 -0.0015 0.0033 -0.947 -0.82 1.767 -0.338 -0.293 0.631 -0.316 -0.274 0.589 19 H 1 -0.2347 -0.1439 0.9614 0.969 0.0436 0.2431 -0.0769 0.9886 0.1292 -0.0025 -0.0014 0.004 -0.34 -0.193 0.534 -0.121 -0.069 0.19 -0.114 -0.064 0.178 20 C 13 -0.2478 -0.1621 0.9551 0.9666 0.0246 0.255 -0.0649 0.9865 0.1506 -0.0125 -0.0116 0.0241 0.902 0.843 -1.745 0.322 0.301 -0.623 0.301 0.281 -0.582 21 O 17 -0.5593 0.2602 0.787 0.6984 -0.3634 0.6165 0.4465 0.8945 0.0215 -0.003 5.0E-4 0.0025 0.219 -0.037 -0.182 0.078 -0.013 -0.065 0.073 -0.012 -0.061 22 O 17 -0.5218 0.2404 0.8185 0.7868 -0.2351 0.5707 0.3297 0.9418 -0.0665 -0.0018 -0.0016 0.0034 -0.238 -0.22 0.457 -0.085 -0.078 0.163 -0.079 -0.073 0.153 23 C 13 0.1252 0.0649 0.99 0.9535 -0.2837 -0.102 0.2743 0.9567 -0.0974 -0.0011 -9.0E-4 0.002 -0.594 -0.48 1.074 -0.212 -0.171 0.383 -0.198 -0.16 0.358 24 H 1 0.0734 -0.1145 0.9907 0.8392 -0.5297 -0.1234 0.5389 0.8404 0.0572 -0.002 -0.001 0.003 -1.065 -0.548 1.613 -0.38 -0.196 0.575 -0.355 -0.183 0.538 25 H 1 0.0843 0.355 0.931 0.944 -0.3274 0.0394 0.3189 0.8756 -0.3628 -0.0026 -0.0018 0.0044 -1.374 -0.967 2.341 -0.49 -0.345 0.835 -0.458 -0.323 0.781 26 H 1 0.7351 -0.225 0.6395 0.6771 0.2925 -0.6753 -0.0351 0.9294 0.3674 -0.0502 -0.0312 0.0814 -1.935 -1.204 3.139 -0.691 -0.43 1.12 -0.646 -0.402 1.047 27 N 14 0.7686 0.228 -0.5977 0.6363 -0.1772 0.7508 -0.0653 0.9574 0.2813 -0.0384 -0.0193 0.0577 -1.481 -0.745 2.226 -0.528 -0.266 0.794 -0.494 -0.249 0.743 28 N 14 -0.0686 0.9176 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extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572565834 LenY= 1572420993 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. 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0.68222 0.68452 0.69213 0.70283 0.71233 0.71779 0.72184 0.72726 0.73161 0.73745 0.74186 0.74961 0.75192 0.75806 0.76296 0.77430 0.77691 0.77979 0.78448 0.78683 0.79415 0.80055 0.80817 0.81154 0.82169 0.82970 0.86241 0.87957 0.88547 0.89386 0.89949 0.91070 0.92636 0.93523 0.95065 0.96558 0.98011 1.00741 1.01492 1.02617 1.03179 1.03775 1.06173 1.08030 1.08940 1.09462 1.10394 1.12507 1.13128 1.13527 1.16204 1.16551 1.18179 1.18231 1.20196 1.20332 1.21789 1.22649 1.22838 1.24424 1.25576 1.26236 1.27529 1.28737 1.29849 1.30210 1.31092 1.31740 1.34783 1.36469 1.37134 1.38198 1.38859 1.39047 1.40066 1.41548 1.42293 1.43240 1.47587 1.48992 1.51251 1.53090 1.54611 1.58020 1.58537 1.60005 1.62102 1.62483 1.63146 1.66266 1.67018 1.68240 1.69191 1.69502 1.70307 1.72856 1.75986 1.76961 1.77458 1.77943 1.79440 1.79973 1.80568 1.80960 1.81730 1.82482 1.83765 1.84607 1.85924 1.87079 1.87723 1.90520 1.91534 1.93309 1.94252 1.94624 1.95798 1.96224 1.96948 1.97873 1.98913 1.99281 1.99992 2.00421 2.00809 2.02455 2.02797 2.03226 2.04367 2.05808 2.07481 2.09569 2.12310 2.14377 2.14974 2.16062 2.16254 2.18246 2.19466 2.23251 2.24331 2.25577 2.28075 2.33108 2.33180 2.35190 2.35928 2.36895 2.38129 2.39903 2.40814 2.42969 2.43544 2.44070 2.45550 2.47086 2.48302 2.50258 2.53119 2.54272 2.55377 2.59794 2.61773 2.64779 2.66061 2.66792 2.68927 2.70188 2.72569 2.73692 2.74155 2.74583 2.74808 2.75571 2.76644 2.78485 2.79942 2.82195 2.83081 2.83475 2.86667 2.87175 2.87614 2.90202 2.91164 2.92171 2.93083 2.96938 2.97882 2.98261 2.99806 3.01023 3.04174 3.05106 3.08183 3.08479 3.14323 3.17141 3.18831 3.23641 3.26505 3.27189 3.29304 3.31020 3.31945 3.35767 3.35994 3.46135 3.52535 3.56983 3.66801 3.70687 3.71869 3.74008 3.75884 3.78405 2-A. 5.39327434e+00 -3.31863666e-01 -9.98368743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.7083 -0.8435 -2.5376 13.9667 -102.9040 -128.2400 -114.0887 3.3752 7.4183 -0.4719 12.1736 -13.1625 0.9889 3.3752 7.4183 -0.4719 248.0085 -14.8784 -4.7067 30.7514 -30.4537 -33.9385 5.5893 4.0493 -5.7870 -19.0314 -4292.8080 -1754.2179 -993.9265 125.2278 57.0822 -37.3374 19.7537 -10.3834 -32.0622 -1201.2568 -897.3777 -463.3366 -56.4671 -3.8172 -15.2578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -992.1353756 0.765134 0. 0.750203 7.846E-9 2.392E-6 5.4604409,-7.2356179,1.775177,4.1533431,-7.923855,1.8032126 C01 [X(C13H13B1N3O4)] -5.3653013 -1.1845426 -0.0684316 0.000003694 0.000005653 0.000003045 -0.000003449 0.000000726 -0.000000421 0.000000031 -0.000000211 -0.000001092 0.000002629 0.000002501 0.000000664 -0.000000924 0.000001731 0.000001286 -0.000004919 -0.000003054 -0.000001886 -0.000000449 0.000002123 0.000000438 -0.000001630 -0.000000213 -0.000000439 -0.000001273 0.000001703 0.000000186 0.000000089 0.000000802 0.000000704 -0.000000034 0.000001058 -0.000000491 -0.000000012 0.000002913 0.000003315 0.000003260 -0.000007049 -0.000005404 0.000005252 -0.000005509 -0.000006172 -0.000000322 0.000000700 0.000000389 0.000000063 -0.000000598 -0.000000629 -0.000000570 -0.000000984 -0.000000461 -0.000000126 0.000000278 0.000002011 0.000000361 -0.000001391 -0.000001515 -0.000001361 0.000001044 -0.000004406 0.000004225 -0.000001151 -0.000000262 0.000001413 -0.000000966 0.000002856 -0.000004903 0.000001378 0.000004645 0.000001286 0.000000638 0.000000357 0.000001160 0.000000422 0.000000226 0.000003166 -0.000000799 0.000000622 -0.000002068 0.000004320 0.000004101 -0.000005805 -0.000000313 0.000000701 0.000004041 0.000000660 -0.000000391 -0.000000595 -0.000002451 0.000000088 -0.000000019 0.000000168 -0.000000528 -0.000001828 -0.000001174 -0.000001047 -0.000000238 -0.000000716 0.000001011 -0.000000146 -0.000002242 -0.000001499 272.9677999999999 AuxInfo=1/0/N:3,2,4,1,5,29,31,13,12,14,27,28,6,33,34;15,23,18,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HC3OO1CHHHN2N2C3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s18;s20;s20;s21;s23;s23;s23;s13s14;s12s14;s13;s29;s12;s31;s29;s31;/rC:-3.1075,-1.7778,-.1035;-4.4827,-1.9223,-.1071;-5.258,-1.0787,.6902;-4.6265,-.1118,1.4743;-3.2479,-.0115,1.4403;-2.5137,-.8343,.6597;-6.3453,-1.1746,.7012;-2.4187,-2.3872,-.6926;-4.9385,-2.6903,-.7321;-5.1967,.5636,2.1122;-2.6664,.7117,2.0161;1.0036,-1.0371,.0686;.9044,.1685,.9397;-1.0108,-.6811,.6167;1.1382,.4024,-2.986;.1343,.0179,-3.1788;1.9817,-.103,-3.462;1.336,1.4438,-2.1772;2.335,1.8246,-1.9544;.2483,2.1861,-1.493;-.9655,1.6281,-1.6545;.4207,3.1904,-.8513;-2.0245,2.2803,-.9804;-2.1588,3.3068,-1.3526;-2.9275,1.6897,-1.1813;-1.817,2.3206,.0996;-.3422,.3785,1.3094;-.1829,-1.5633,-.1468;1.9506,1.1612,1.3004;1.6058,1.8589,2.1022;2.2052,-1.7035,-.4959;1.9187,-2.5038,-1.225;3.0269,1.268,.7727;3.3512,-1.4775,-.2099; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 96 C1[X(C13H13BN3O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.9677999999999 AuxInfo=1/0/N:3,2,4,1,5,29,31,13,12,14,27,28,6,33,34;15,23,18,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HC3OO1CHHHN2N2C3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s18;s20;s20;s21;s23;s23;s23;s13s14;s12s14;s13;s29;s12;s31;s29;s31;/rC:-3.1075,-1.7778,-.1035;-4.4827,-1.9223,-.1071;-5.258,-1.0787,.6902;-4.6265,-.1118,1.4743;-3.2479,-.0115,1.4403;-2.5137,-.8343,.6597;-6.3453,-1.1746,.7012;-2.4187,-2.3872,-.6926;-4.9385,-2.6903,-.7321;-5.1967,.5636,2.1122;-2.6664,.7117,2.0161;1.0036,-1.0371,.0686;.9044,.1685,.9397;-1.0108,-.6811,.6167;1.1382,.4024,-2.986;.1343,.0179,-3.1788;1.9817,-.103,-3.462;1.336,1.4438,-2.1772;2.335,1.8246,-1.9544;.2483,2.1861,-1.493;-.9655,1.6281,-1.6545;.4207,3.1904,-.8514;-2.0245,2.2803,-.9804;-2.1588,3.3068,-1.3526;-2.9275,1.6897,-1.1813;-1.817,2.3206,.0996;-.3422,.3785,1.3094;-.1829,-1.5633,-.1468;1.9506,1.1612,1.3004;1.6058,1.8589,2.1022;2.2052,-1.7035,-.4959;1.9187,-2.5038,-1.225;3.0269,1.268,.7727;3.3512,-1.4775,-.2099; 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 12 12 12 12 12 14 1 1 1 1 1 12 12 11 12 1 1 12 1 12 16 16 12 1 1 1 14 14 12 1 12 1 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 0 0 0 0 0 2 1 1 1 1 1 0 0 3 0 1 1 0 1 0 0 0 0 1 1 1 2 2 0 1 0 1 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4_adduct_COOMe_3.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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 14 14 15 15 15 18 18 20 20 21 23 23 23 29 29 31 31 2 6 8 3 9 4 7 5 10 6 11 14 26 13 28 31 27 29 27 28 16 17 18 19 20 21 22 23 24 25 26 30 33 32 34 1.3828 1.351 1.0922 1.3958 1.0901 1.3959 1.0915 1.3826 1.0901 1.3511 1.0922 1.5113 2.6425 1.4907 1.3157 1.4854 1.317 1.4866 1.4317 1.4306 1.0921 1.0925 1.3333 1.0921 1.4839 1.3457 1.2041 1.4146 1.1001 1.0975 1.1006 1.1174 1.2034 1.1199 1.2026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 13 13 28 12 12 27 6 6 27 16 16 17 15 15 19 18 18 21 20 21 21 21 24 24 25 11 13 12 13 13 30 12 12 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 20 20 20 21 23 23 23 23 23 23 26 27 28 29 29 29 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 26 28 31 31 27 29 29 27 28 28 17 18 18 19 20 20 21 22 22 23 24 25 26 25 26 26 23 14 14 30 33 33 32 34 34 120.7664 124.5811 114.6524 119.1935 119.4006 121.4059 119.2226 120.3899 120.3875 119.176 121.4144 119.4096 120.7896 124.4688 114.7415 120.8515 119.4608 119.6761 101.0662 111.0455 129.6987 119.1968 110.8519 129.4162 119.4428 121.718 121.8818 116.3789 118.0242 121.2287 120.7382 122.1272 124.1714 113.7003 113.4762 123.9162 122.6076 115.2701 111.1264 106.2989 110.082 109.8608 108.7141 110.7555 128.9667 100.8514 100.8293 111.9551 125.6119 122.3557 111.1671 126.5961 122.2012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 4 6 1 1 5 5 5 28 28 31 31 13 31 13 13 28 28 12 29 12 12 27 27 6 28 6 27 16 16 17 17 15 15 19 19 18 22 20 20 20 21 24 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 21 21 21 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 14 14 14 14 26 13 13 13 13 28 28 31 31 31 31 27 27 29 29 29 29 27 27 28 28 18 18 18 18 20 20 20 20 21 21 23 23 23 26 26 26 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 26 26 27 28 27 28 23 27 29 27 29 14 14 32 34 32 34 14 14 30 33 30 33 13 13 12 12 19 20 19 20 21 22 21 22 23 23 24 25 26 11 11 11 0.0188 179.9376 -179.912 0.0067 0.1667 -178.5904 -179.8959 1.3469 -0.1584 179.9089 179.9245 -0.0082 0.1176 -179.8104 -179.9496 0.1223 0.0647 179.9484 179.9942 -0.1221 -0.2092 178.5453 179.8963 -1.3492 -109.7797 70.1104 174.2263 -4.0318 -4.5456 177.1963 1.61 2.0124 -171.6663 -175.1203 11.201 -0.8224 176.6506 -172.1255 10.0214 10.9402 -166.913 -2.0171 172.3775 -170.8805 12.2693 15.905 -160.9452 -176.7012 1.6478 177.8715 -0.4746 178.4356 -1.1562 -0.4611 179.9471 6.3496 -173.7193 -173.2728 6.6583 177.9755 -1.9566 62.4584 -178.0399 -58.0387 -97.0434 141.017 20.2214 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00225 0.00234 0.00251 0.00405 0.00480 0.00594 0.00849 0.01001 0.01092 0.01280 0.01728 0.01803 0.01829 0.02066 0.02275 0.02307 0.02486 0.02492 0.02619 0.02929 0.03088 0.03108 0.03682 0.03892 0.04098 0.04507 0.04749 0.06863 0.07121 0.07219 0.07520 0.07568 0.09604 0.10094 0.10258 0.10793 0.10879 0.11188 0.12036 0.12242 0.12779 0.13282 0.13635 0.14532 0.14927 0.15732 0.16219 0.16965 0.17659 0.19533 0.19949 0.20308 0.20603 0.20977 0.21416 0.21705 0.21756 0.22484 0.24816 0.26541 0.27287 0.29436 0.29930 0.30490 0.31010 0.31305 0.33358 0.34028 0.34333 0.34989 0.35675 0.36605 0.36678 0.36787 0.36806 0.36906 0.36963 0.37091 0.37106 0.37194 0.38355 0.40086 0.43879 0.44786 0.47837 0.49021 0.50334 0.51373 0.55108 0.61569 0.63014 0.65720 0.91595 0.93009 0.93612 1.61371 Angle between quadratic step and forces= 73.73 degrees. 1 2 0.00015064 0.00000002 0.00000001 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 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 2.61310 2.55300 2.06391 2.63766 2.05994 2.63782 2.06273 2.61274 2.05997 2.55315 2.06389 2.85592 4.99363 2.81702 2.48631 2.80705 2.48886 2.80923 2.70545 2.70352 2.06383 2.06451 2.51964 2.06376 2.80421 2.54306 2.27545 2.67324 2.07889 2.07396 2.07975 2.11163 2.27416 2.11629 2.27260 2.10777 2.17435 2.00106 2.08032 2.08393 2.11893 2.08083 2.10120 2.10116 2.08001 2.11908 2.08409 2.10818 2.17239 2.00262 2.10926 2.08498 2.08874 1.76394 1.93811 2.26367 2.08038 1.93473 2.25874 2.08467 2.12438 2.12724 2.03119 2.05991 2.11584 2.10728 2.13152 2.16720 1.98444 1.98053 2.16275 2.13991 2.01184 1.93952 1.85527 1.92129 1.91743 1.89742 1.93305 2.25089 1.76019 1.75980 1.95398 2.19234 2.13551 1.94023 2.20952 2.13281 0.00033 3.14050 -3.14006 0.00012 0.00291 -3.11699 -3.13978 0.02351 -0.00276 3.14000 3.14027 -0.00014 0.00205 -3.13828 -3.14071 0.00213 0.00113 3.14069 3.14149 -0.00213 -0.00365 3.11620 3.13978 -0.02355 -1.91602 1.22366 3.04082 -0.07037 -0.07934 3.09266 0.02810 0.03512 -2.99614 -3.05643 0.19549 -0.01435 3.08313 -3.00416 0.17491 0.19094 -2.91318 -0.03520 3.00855 -2.98243 0.21414 0.27759 -2.80902 -3.08402 0.02876 3.10444 -0.00828 3.11429 -0.02018 -0.00805 3.14067 0.11082 -3.03197 -3.02418 0.11621 3.10626 -0.03415 1.09010 -3.10738 -1.01297 -1.69373 2.46121 0.35293 0.00000 -0.00000 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-0.00003 0.00005 0.00001 -0.00005 -0.00002 -0.00002 0.00003 0.00000 0.00005 -0.00017 -0.00021 -0.00012 -0.00017 -0.00007 -0.00002 0.00006 0.00005 0.00007 -0.00027 -0.00026 -0.00028 2.61311 2.55298 2.06391 2.63766 2.05994 2.63782 2.06273 2.61274 2.05997 2.55315 2.06389 2.85594 4.99314 2.81700 2.48632 2.80705 2.48886 2.80924 2.70546 2.70351 2.06383 2.06451 2.51964 2.06375 2.80421 2.54306 2.27545 2.67326 2.07889 2.07395 2.07974 2.11163 2.27415 2.11630 2.27260 2.10778 2.17434 2.00107 2.08031 2.08394 2.11893 2.08083 2.10120 2.10115 2.08001 2.11907 2.08410 2.10817 2.17239 2.00262 2.10926 2.08498 2.08874 1.76399 1.93811 2.26367 2.08037 1.93473 2.25878 2.08463 2.12436 2.12725 2.03120 2.05990 2.11585 2.10728 2.13151 2.16721 1.98445 1.98054 2.16274 2.13991 2.01184 1.93951 1.85526 1.92127 1.91743 1.89743 1.93307 2.25084 1.76018 1.75980 1.95395 2.19237 2.13552 1.94022 2.20953 2.13281 0.00033 3.14050 -3.14005 0.00012 0.00291 -3.11694 -3.13978 0.02355 -0.00277 3.13999 3.14027 -0.00015 0.00206 -3.13828 -3.14071 0.00214 0.00113 3.14067 3.14149 -0.00215 -0.00366 3.11616 3.13980 -0.02358 -1.91599 1.22366 3.04084 -0.07032 -0.07928 3.09275 0.02826 0.03512 -2.99617 -3.05647 0.19542 -0.01434 3.08318 -3.00423 0.17482 0.19083 -2.91332 -0.03521 3.00858 -2.98242 0.21414 0.27757 -2.80905 -3.08397 0.02877 3.10439 -0.00830 3.11427 -0.02015 -0.00805 3.14072 0.11066 -3.03219 -3.02430 0.11604 3.10619 -0.03417 1.09017 -3.10733 -1.01290 -1.69400 2.46095 0.35265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000606 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.130174e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 14 14 15 15 15 18 18 20 20 21 23 23 23 29 29 31 31 2 6 8 3 9 4 7 5 10 6 11 14 26 13 28 31 27 29 27 28 16 17 18 19 20 21 22 23 24 25 26 30 33 32 34 1.3828 1.351 1.0922 1.3958 1.0901 1.3959 1.0915 1.3826 1.0901 1.3511 1.0922 1.5113 2.6425 1.4907 1.3157 1.4854 1.317 1.4866 1.4317 1.4306 1.0921 1.0925 1.3333 1.0921 1.4839 1.3457 1.2041 1.4146 1.1001 1.0975 1.1006 1.1174 1.2034 1.1199 1.2026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 13 13 28 12 12 27 6 6 27 16 16 17 15 15 19 18 18 21 20 21 21 21 24 24 25 11 13 12 13 13 30 12 12 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 20 20 20 21 23 23 23 23 23 23 26 27 28 29 29 29 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 26 28 31 31 27 29 29 27 28 28 17 18 18 19 20 20 21 22 22 23 24 25 26 25 26 26 23 14 14 30 33 33 32 34 34 120.7664 124.5811 114.6524 119.1935 119.4006 121.4059 119.2226 120.3899 120.3875 119.176 121.4144 119.4096 120.7896 124.4688 114.7415 120.8515 119.4608 119.6761 101.0662 111.0455 129.6987 119.1968 110.8519 129.4162 119.4428 121.718 121.8818 116.3789 118.0242 121.2287 120.7382 122.1272 124.1714 113.7003 113.4762 123.9162 122.6076 115.2701 111.1264 106.2989 110.082 109.8608 108.7141 110.7555 128.9667 100.8514 100.8293 111.9551 125.6119 122.3557 111.1671 126.5961 122.2012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 4 6 1 1 5 5 5 28 28 31 31 13 31 13 13 28 28 12 29 12 12 27 27 6 28 6 27 16 16 17 17 15 15 19 19 18 22 20 20 20 21 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 21 21 21 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 14 14 14 14 26 13 13 13 13 28 28 31 31 31 31 27 27 29 29 29 29 27 27 28 28 18 18 18 18 20 20 20 20 21 21 23 23 23 26 26 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 26 26 27 28 27 28 23 27 29 27 29 14 14 32 34 32 34 14 14 30 33 30 33 13 13 12 12 19 20 19 20 21 22 21 22 23 23 24 25 26 11 11 0.0188 179.9376 -179.912 0.0067 0.1667 -178.5904 -179.8959 1.3469 -0.1584 179.9089 179.9245 -0.0082 0.1176 -179.8104 -179.9496 0.1223 0.0647 179.9484 179.9942 -0.1221 -0.2092 178.5453 179.8963 -1.3492 -109.7797 70.1104 174.2263 -4.0318 -4.5456 177.1963 1.61 2.0124 -171.6663 -175.1203 11.201 -0.8224 176.6506 -172.1255 10.0214 10.9402 -166.913 -2.0171 172.3775 -170.8805 12.2693 15.905 -160.9452 -176.7012 1.6478 177.8715 -0.4746 178.4356 -1.1562 -0.4611 179.9471 6.3496 -173.7193 -173.2728 6.6583 177.9755 -1.9566 62.4584 -178.0399 -58.0387 -97.0434 141.017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 380 A 359 A 359 616 380 75 74 1639.5356459717 34 34 34 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 -0.0275874017 0.000000 1.382794 0.000000 2.396496 1.395791 0.000000 2.751757 2.408127 1.395873 0.000000 2.350024 2.751337 2.396189 1.382605 0.000000 1.350989 2.376666 2.755292 2.376843 1.351068 0.000000 3.390322 2.163610 1.091549 2.163658 3.390039 3.846840 0.000000 1.092173 2.195293 3.418451 3.840173 3.298530 2.061291 4.339454 0.000000 2.140173 1.090076 2.173065 3.407941 3.840958 3.355784 2.516045 2.538316 0.000000 3.841387 3.407992 2.173239 1.090088 2.140110 3.355975 2.516234 4.928624 4.329489 0.000000 3.299214 3.839874 3.417576 2.194003 1.092165 2.062365 4.338334 4.123246 4.928345 2.536490 0.000000 4.180874 5.560083 6.292509 5.876219 4.583536 3.572405 7.377324 3.756895 6.219584 6.721802 4.507744 0.000000 4.579499 5.872667 6.292251 5.563685 4.186238 3.573165 7.376855 4.498747 6.716195 6.225284 3.768805 1.490704 0.000000 2.473362 3.757453 4.266350 3.759311 2.476125 1.511286 5.357864 2.570388 4.613329 4.616004 2.576631 2.117808 2.119960 0.000000 5.575652 6.729582 7.524538 7.306812 6.245095 5.306305 8.490239 5.068803 7.181292 8.133199 6.292167 3.379475 3.939615 4.332580 0.000000 4.815777 5.875168 6.726725 6.658344 5.725113 4.740548 7.646038 4.299265 6.249358 7.530842 5.942470 3.523428 4.192637 4.025636 1.092133 0.000000 6.323326 7.506958 8.402700 8.248314 7.168664 6.142632 9.371158 5.678949 7.876269 9.112967 7.230359 3.780807 4.539784 5.091651 1.092489 1.872824 0.000000 5.867161 7.033745 7.620037 7.162669 6.018011 5.296990 8.610604 5.565794 7.651681 7.864490 5.842842 3.362916 3.395290 4.222368 1.333338 2.116714 2.111958 0.000000 6.784070 7.995805 8.548417 7.997920 6.787033 6.116620 9.559995 6.475216 8.647641 8.651807 6.482037 3.748912 3.628359 4.907445 2.125841 3.099414 2.472555 1.092093 0.000000 5.376329 6.417385 6.763474 6.152133 5.065345 4.624513 7.719094 5.354301 7.159717 6.728974 4.794101 3.660330 3.227858 3.775823 2.490468 2.748874 3.481598 1.483923 2.167369 0.000000 4.312022 5.231667 5.590079 5.120416 4.180349 3.716962 6.507355 4.377114 5.939992 5.764059 4.148013 3.734940 3.515223 3.239187 2.775033 2.475104 3.866511 2.367290 3.319914 1.345730 0.000000 6.139202 7.122953 7.269662 6.464234 5.381677 5.205003 8.200069 6.260660 7.957192 6.872997 4.888371 4.365471 3.545880 4.380885 3.583860 3.945090 4.483122 2.376117 2.597360 1.204114 2.237700 0.000000 4.290674 4.946441 4.952661 4.303227 3.550940 3.553911 5.782131 4.692911 5.767110 4.751288 3.442659 4.612490 4.089610 3.513958 4.189430 3.822585 5.280901 3.663971 4.490117 2.331837 1.414620 2.612247 0.000000 5.320996 5.856189 5.745403 5.076101 4.471859 4.617802 6.467374 5.737964 6.638992 5.362736 4.282557 5.557891 4.948389 4.593341 4.687626 4.405778 5.763709 4.045273 4.770031 2.658984 2.081629 2.630348 1.100101 0.000000 3.635597 4.076673 4.073984 3.630933 3.141570 3.151383 4.840357 4.137486 4.840481 4.155081 3.353793 4.944834 4.636361 3.539316 4.630777 4.019996 5.702271 4.385146 5.320659 3.229488 2.019175 3.683888 1.097490 1.798629 0.000000 4.301532 5.015029 4.872754 3.962191 3.046905 3.279106 5.751783 4.811695 5.961883 4.308134 2.642516 4.385300 3.569740 3.150732 4.683338 4.456301 5.743624 3.986728 4.658739 2.611567 2.069182 2.582289 1.100554 1.788394 1.808805 0.000000 3.780607 4.944101 5.164489 4.315416 2.934737 2.570734 6.230489 3.996078 5.891647 4.923966 2.452021 2.313981 1.317046 1.431662 4.543405 4.527865 5.329042 4.013447 4.462141 3.386705 3.276415 3.627335 3.419163 4.354491 3.821886 2.722239 0.000000 2.932820 4.315008 5.166444 4.947766 3.784358 2.571895 6.232583 2.444472 4.922280 5.896231 4.002694 1.315700 2.315582 1.430644 3.697273 3.434187 4.219962 3.933444 4.591787 4.006983 3.615287 4.843297 4.342752 5.392190 4.380068 4.220838 2.432375 0.000000 6.016031 7.271583 7.573138 6.701355 5.330968 4.931772 8.639184 5.971005 8.150104 7.218031 4.693673 2.691890 1.486580 3.554045 4.428146 4.966795 4.927407 3.542769 3.343831 3.427953 4.177658 3.329860 4.717598 5.341252 5.498486 4.120767 2.422674 3.750819 0.000000 6.348696 7.499880 7.598316 6.566502 5.243591 5.128810 8.624612 6.483537 8.459095 6.924738 4.424358 3.589548 2.168108 3.937642 5.313137 5.783049 5.911905 4.307931 4.121698 3.856790 4.558228 3.449698 4.781109 5.310734 5.600009 3.992350 2.571909 4.468654 1.117425 0.000000 5.327685 6.702783 7.582603 7.286044 6.028906 4.935451 8.650001 4.678267 7.215403 8.168834 5.989586 1.485426 2.693974 3.553281 3.431296 3.801264 3.377776 3.672599 3.819884 4.466793 4.742895 5.221136 5.830561 6.699350 6.190957 5.720640 3.752676 2.417495 3.390808 4.449713 0.000000 5.200732 6.524286 7.563299 7.473078 6.325259 5.097578 8.588929 4.371485 6.877437 8.436520 6.470458 2.159170 3.585550 3.911025 3.486607 3.655183 3.282101 4.102466 4.409150 4.985695 5.057248 5.899744 6.204534 7.099687 6.408843 6.243781 4.454451 2.542352 4.450891 5.495570 1.119895 0.000000 6.904711 8.206447 8.611168 7.808299 6.438623 5.927098 9.685447 6.720193 9.021059 8.361693 5.853940 3.146824 2.396165 4.486213 4.294656 5.054118 4.572174 3.404730 2.868027 3.700889 4.686182 3.622898 5.441949 5.963663 6.280956 5.002437 3.525572 4.377660 1.203432 2.033774 3.333752 4.409641 0.000000 6.466586 7.847244 8.665299 8.267105 6.958498 5.963822 9.743881 5.861073 8.394243 9.089847 6.779302 2.404734 3.165130 4.510537 4.017260 4.625924 3.786991 4.057827 3.870417 4.969530 5.510529 5.548725 6.604032 7.386199 7.099101 6.421207 4.403855 3.535693 3.347426 4.418588 1.202610 2.033675 2.933974 0.000000 C13H13BN3O4(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 0 272.9677999999999 AuxInfo=1/0/N:3,2,4,1,5,29,31,13,12,14,27,28,6,33,34;15,23,18,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HC3OO1CHHHN2N2C3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s18;s20;s20;s21;s23;s23;s23;s13s14;s12s14;s13;s29;s12;s31;s29;s31;/rC:2.8553,1.1089,-.9053;4.2071,.884,-1.0905;4.9196,.1802,-.1182;4.2514,-.2767,1.0191;2.899,-.023,1.1537;2.2246,.6567,.2005;5.9869,-.0097,-.2451;2.2144,1.6462,-1.6077;4.6933,1.2579,-1.9916;4.7733,-.8271,1.8019;2.2923,-.3401,2.0048;-1.221,1.5543,-.0899;-1.2207,.7206,1.1459;.7399,.8914,.3577;-2.1977,-.7244,-2.3866;-1.1869,-.6979,-2.7994;-2.9887,-.2044,-2.9319;-2.4599,-1.3529,-1.2402;-3.4598,-1.3674,-.8014;-1.4462,-2.0824,-.4389;-.1917,-1.9422,-.9054;-1.7061,-2.7387,.5367;.8114,-2.5859,-.1435;.66,-3.6755,-.1285;1.7667,-2.3488,-.629;.7971,-2.2132,.892;.0004,.3299,1.4475;-.0092,1.6549,-.5923;-2.3688,.2079,1.9389;-2.039,-.2507,2.903;-2.3387,2.2838,-.742;-2.0271,2.6966,-1.7353;-3.5204,.215,1.5898;-3.4364,2.4686,-.287; 0.5026401 0.2260852 0.1987203 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= 378 378 378 378 378 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -992.135375587025 -992.135375587 1 0.7651 9.828927914154e+02 -5.591675147208e+03 1.977138921635e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572565834 LenY= 1572420993 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. 0.7651 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.24D-14 1.00D-09 XBig12= 3.57D+02 1.22D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.24D-14 1.00D-09 XBig12= 5.51D+01 2.22D+00. 102 vectors produced by pass 2 Test12= 4.24D-14 1.00D-09 XBig12= 2.55D+00 3.82D-01. 102 vectors produced by pass 3 Test12= 4.24D-14 1.00D-09 XBig12= 7.03D-02 3.90D-02. 102 vectors produced by pass 4 Test12= 4.24D-14 1.00D-09 XBig12= 1.10D-03 5.19D-03. 102 vectors produced by pass 5 Test12= 4.24D-14 1.00D-09 XBig12= 1.36D-05 6.38D-04. 102 vectors produced by pass 6 Test12= 4.24D-14 1.00D-09 XBig12= 1.24D-07 3.18D-05. 84 vectors produced by pass 7 Test12= 4.24D-14 1.00D-09 XBig12= 1.23D-09 2.87D-06. 29 vectors produced by pass 8 Test12= 4.24D-14 1.00D-09 XBig12= 1.10D-11 2.37D-07. 3 vectors produced by pass 9 Test12= 4.24D-14 1.00D-09 XBig12= 1.03D-13 2.01D-08. 2 vectors produced by pass 10 Test12= 4.24D-14 1.00D-09 XBig12= 1.24D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.76D-15 Solved reduced A of dimension 832 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.896 -27.164 128.787 -13.593 -35.011 157.632 292.459 -22.344 148.222 -18.118 -46.192 198.154 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 C C C C C N H H H H H C C B C H H C H C O O C H H H N N C H C H O O 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 13 17 17 13 1 1 1 14 14 13 1 13 1 17 17 0.01842 -0.01366 0.01888 -0.01365 0.01837 -0.04145 -0.00151 -0.00138 0.00065 0.00065 -0.00137 0.03429 0.03384 0.04029 0.00208 -0.00015 -0.00013 0.00070 0.00003 0.00094 0.00760 -0.00012 0.00032 -0.00001 0.00000 0.00004 -0.01415 -0.01535 -0.02010 0.00002 -0.02004 -0.00012 0.02643 0.02624 20.71262 -15.35323 21.22393 -15.34946 20.65138 -13.39380 -6.76682 -6.16152 2.89964 2.90518 -6.12915 38.54879 38.03881 57.79552 2.34162 -0.66479 -0.56060 0.78456 0.13182 1.05292 -4.60520 0.07049 0.36431 -0.03139 0.00766 0.16175 -4.57084 -4.95890 -22.59597 0.08300 -22.52840 -0.52633 -16.02289 -15.90546 7.39078 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0.058031 -0.029740 0.063982 -0.030463 0.059078 -0.063151 -0.001884 -0.001152 -0.001231 -0.001684 -0.001945 0.146304 0.138411 0.103801 0.004815 -0.001218 -0.001107 0.000469 0.000467 0.003580 0.010592 0.003652 0.003325 0.002001 0.002184 0.004529 0.043382 0.044930 -0.023021 -0.001870 -0.019203 -0.000692 0.162223 0.123319 -0.018936 0.006324 -0.020954 0.006973 -0.018444 0.019577 -0.005902 0.001033 -0.001417 -0.000841 0.001808 -0.019120 -0.001213 -0.015968 0.001706 0.001933 0.001309 -0.000614 -0.000732 -0.002088 -0.006059 -0.001658 -0.001591 -0.001131 -0.001602 -0.002745 -0.003210 -0.014559 0.001790 0.002381 0.002258 0.001487 -0.039805 -0.046279 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 0.027801 -0.014203 0.028073 -0.012708 0.023869 -0.026648 -0.001388 -0.001379 -0.001363 -0.000130 0.000266 0.058328 0.030904 0.044336 0.003015 0.000517 0.000117 0.003078 0.002336 0.001167 0.005627 0.000297 -0.000907 -0.000403 -0.001623 -0.001393 -0.001240 0.019481 0.004989 0.002328 -0.014529 -0.002858 -0.081724 0.133161 0.014817 -0.006486 0.015051 -0.008387 0.013111 -0.014579 -0.001112 0.000924 0.000618 -0.001615 -0.001491 0.043475 0.016334 0.027991 0.003099 0.000342 0.002248 0.001822 0.001005 0.000227 0.001024 -0.000744 0.000036 -0.000019 -0.000481 0.000195 0.010286 -0.000730 -0.000011 -0.003413 -0.004887 0.002965 -0.048882 0.082037 0.059763 -0.028609 0.065037 -0.028360 0.060170 -0.065276 0.003187 -0.003064 -0.000348 -0.000091 -0.002698 0.184886 0.195628 0.129405 0.010741 0.002611 0.001048 0.001639 0.001621 0.001540 0.004676 0.001034 0.001148 0.000301 0.001386 -0.001162 0.051923 0.036222 -0.019832 -0.003566 -0.017661 -0.003996 0.182469 0.164692 0.0556 -0.4889 0.8706 0.973 -0.1692 -0.1571 0.2241 0.8558 0.4663 -0.0516 -0.0463 0.0979 -6.918 -6.216 13.134 -2.468 -2.218 4.686 -2.307 -2.073 4.381 1 C 13 0.2106 0.8576 0.4692 -0.2225 -0.4253 0.8773 0.9519 -0.2891 0.1013 -0.0489 0.0218 0.027 -6.559 2.931 3.628 -2.34 1.046 1.295 -2.188 0.978 1.21 2 C 13 0.0194 -0.4795 0.8773 0.9777 -0.1744 -0.1169 0.209 0.8601 0.4654 -0.0562 -0.0498 0.106 -7.537 -6.687 14.224 -2.689 -2.386 5.075 -2.514 -2.231 4.745 3 C 13 0.2051 0.86 0.4673 0.2613 -0.5082 0.8206 0.9432 -0.0462 -0.329 -0.0489 0.0219 0.027 -6.562 2.934 3.628 -2.342 1.047 1.295 -2.189 0.979 1.21 4 C 13 -0.0152 -0.4762 0.8792 0.9809 -0.1775 -0.0792 0.1937 0.8613 0.4698 -0.0513 -0.046 0.0973 -6.878 -6.174 13.053 -2.454 -2.203 4.657 -2.294 -2.06 4.354 5 C 13 0.2 0.8585 0.4722 0.9797 -0.1692 -0.1073 0.0122 -0.4841 0.8749 -0.1053 0.0498 0.0555 -4.06 1.92 2.14 -1.449 0.685 0.764 -1.354 0.64 0.714 6 N 14 0.0202 -0.4788 0.8777 0.2067 0.8609 0.4649 0.9782 -0.172 -0.1163 -0.0077 -5.0E-4 0.0082 -4.09 -0.265 4.355 -1.46 -0.094 1.554 -1.364 -0.088 1.453 7 H 1 0.1836 0.8274 0.5308 0.9031 0.0712 -0.4234 0.3881 -0.5571 0.7342 -0.0034 -4.0E-4 0.0038 -1.827 -0.226 2.053 -0.652 -0.081 0.732 -0.609 -0.075 0.685 8 H 1 0.1838 0.8314 0.5244 -0.2828 -0.4662 0.8383 0.9414 -0.3024 0.1494 -0.0018 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-0.0532813 -0.3827419 318.1161001|21.3284914|155.6525135|-20.2968358|35.9648561|130.546689 0.000003720 0.000005677 0.000003058 -0.000003414 0.000000720 -0.000000436 0.000000026 -0.000000201 -0.000001084 0.000002627 0.000002496 0.000000665 -0.000000872 0.000001701 0.000001259 -0.000004922 -0.000003053 -0.000001891 -0.000000460 0.000002122 0.000000439 -0.000001651 -0.000000199 -0.000000428 -0.000001276 0.000001706 0.000000183 0.000000084 0.000000804 0.000000711 -0.000000041 0.000001053 -0.000000489 -0.000000148 0.000002850 0.000003310 0.000003389 -0.000007012 -0.000005445 0.000005161 -0.000005408 -0.000006099 -0.000000341 0.000000615 0.000000321 0.000000101 -0.000000572 -0.000000621 -0.000000595 -0.000000961 -0.000000441 -0.000000140 0.000000230 0.000001970 0.000000455 -0.000001356 -0.000001485 -0.000001589 0.000001095 -0.000004350 0.000004283 -0.000001141 -0.000000249 0.000001456 -0.000000966 0.000002864 -0.000004849 0.000001341 0.000004610 0.000001283 0.000000648 0.000000358 0.000001161 0.000000429 0.000000230 0.000003164 -0.000000795 0.000000631 -0.000002245 0.000004277 0.000004129 -0.000005639 -0.000000312 0.000000676 0.000004116 0.000000671 -0.000000437 -0.000000595 -0.000002469 0.000000104 0.000000010 0.000000142 -0.000000531 -0.000001831 -0.000001159 -0.000001068 -0.000000289 -0.000000730 0.000001033 -0.000000137 -0.000002244 -0.000001496 272.9677999999999 AuxInfo=1/0/N:3,2,4,1,5,29,31,13,12,14,27,28,6,33,34;15,23,18,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HC3OO1CHHHN2N2C3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s18;s20;s20;s21;s23;s23;s23;s13s14;s12s14;s13;s29;s12;s31;s29;s31;/rC:-3.1075,-1.7778,-.1035;-4.4827,-1.9223,-.1071;-5.258,-1.0787,.6902;-4.6265,-.1118,1.4743;-3.2479,-.0115,1.4403;-2.5137,-.8343,.6597;-6.3453,-1.1746,.7012;-2.4187,-2.3872,-.6926;-4.9385,-2.6903,-.7321;-5.1967,.5636,2.1122;-2.6664,.7117,2.0161;1.0036,-1.0371,.0686;.9044,.1685,.9397;-1.0108,-.6811,.6167;1.1382,.4024,-2.986;.1343,.0179,-3.1788;1.9817,-.103,-3.462;1.336,1.4438,-2.1772;2.335,1.8246,-1.9544;.2483,2.1861,-1.493;-.9655,1.6281,-1.6545;.4207,3.1904,-.8513;-2.0245,2.2803,-.9804;-2.1588,3.3068,-1.3526;-2.9275,1.6897,-1.1813;-1.817,2.3206,.0996;-.3422,.3785,1.3094;-.1829,-1.5633,-.1468;1.9506,1.1612,1.3004;1.6058,1.8589,2.1022;2.2052,-1.7035,-.4959;1.9187,-2.5038,-1.225;3.0269,1.268,.7727;3.3512,-1.4775,-.2099; Gaussian 16 27-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C13H13BN3O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.9677999999999 AuxInfo=1/0/N:3,2,4,1,5,29,31,13,12,14,27,28,6,33,34;15,23,18,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HC3OO1CHHHN2N2C3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s18;s20;s20;s21;s23;s23;s23;s13s14;s12s14;s13;s29;s12;s31;s29;s31;/rC:-3.1075,-1.7778,-.1035;-4.4827,-1.9223,-.1071;-5.258,-1.0787,.6902;-4.6265,-.1118,1.4743;-3.2479,-.0115,1.4403;-2.5137,-.8343,.6597;-6.3453,-1.1746,.7012;-2.4187,-2.3872,-.6926;-4.9385,-2.6903,-.7321;-5.1967,.5636,2.1122;-2.6664,.7117,2.0161;1.0036,-1.0371,.0686;.9044,.1685,.9397;-1.0108,-.6811,.6167;1.1382,.4024,-2.986;.1343,.0179,-3.1788;1.9817,-.103,-3.462;1.336,1.4438,-2.1772;2.335,1.8246,-1.9544;.2483,2.1861,-1.493;-.9655,1.6281,-1.6545;.4207,3.1904,-.8514;-2.0245,2.2803,-.9804;-2.1588,3.3068,-1.3526;-2.9275,1.6897,-1.1813;-1.817,2.3206,.0996;-.3422,.3785,1.3094;-.1829,-1.5633,-.1468;1.9506,1.1612,1.3004;1.6058,1.8589,2.1022;2.2052,-1.7035,-.4959;1.9187,-2.5038,-1.225;3.0269,1.268,.7727;3.3512,-1.4775,-.2099; chk=4_adduct_COOMe_3.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 12 12 12 12 12 14 1 1 1 1 1 12 12 11 12 1 1 12 1 12 16 16 12 1 1 1 14 14 12 1 12 1 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 0 0 0 0 0 2 1 1 1 1 1 0 0 3 0 1 1 0 1 0 0 0 0 1 1 1 2 2 0 1 0 1 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4_adduct_COOMe_3.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 951 A 833 A 833 1292 951 75 74 1639.5356459717 34 34 34 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 -0.0275874017 0.000000 1.382794 0.000000 2.396496 1.395791 0.000000 2.751757 2.408127 1.395873 0.000000 2.350024 2.751337 2.396189 1.382605 0.000000 1.350989 2.376666 2.755292 2.376843 1.351068 0.000000 3.390322 2.163610 1.091549 2.163658 3.390039 3.846840 0.000000 1.092173 2.195293 3.418451 3.840173 3.298530 2.061291 4.339454 0.000000 2.140173 1.090076 2.173065 3.407941 3.840958 3.355784 2.516045 2.538316 0.000000 3.841387 3.407992 2.173239 1.090088 2.140110 3.355975 2.516234 4.928624 4.329489 0.000000 3.299214 3.839874 3.417576 2.194003 1.092165 2.062365 4.338334 4.123246 4.928345 2.536490 0.000000 4.180874 5.560083 6.292509 5.876219 4.583536 3.572405 7.377324 3.756895 6.219584 6.721802 4.507744 0.000000 4.579499 5.872667 6.292251 5.563685 4.186238 3.573165 7.376855 4.498747 6.716195 6.225284 3.768805 1.490704 0.000000 2.473362 3.757453 4.266350 3.759311 2.476125 1.511286 5.357864 2.570388 4.613329 4.616004 2.576631 2.117808 2.119960 0.000000 5.575652 6.729582 7.524538 7.306812 6.245095 5.306305 8.490239 5.068803 7.181292 8.133199 6.292167 3.379475 3.939615 4.332580 0.000000 4.815777 5.875168 6.726725 6.658344 5.725113 4.740548 7.646038 4.299265 6.249358 7.530842 5.942470 3.523428 4.192637 4.025636 1.092133 0.000000 6.323326 7.506958 8.402700 8.248314 7.168664 6.142632 9.371158 5.678949 7.876269 9.112967 7.230359 3.780807 4.539784 5.091651 1.092489 1.872824 0.000000 5.867161 7.033745 7.620037 7.162669 6.018011 5.296990 8.610604 5.565794 7.651681 7.864490 5.842842 3.362916 3.395290 4.222368 1.333338 2.116714 2.111958 0.000000 6.784070 7.995805 8.548417 7.997920 6.787033 6.116620 9.559995 6.475216 8.647641 8.651807 6.482037 3.748912 3.628359 4.907445 2.125841 3.099414 2.472555 1.092093 0.000000 5.376329 6.417385 6.763474 6.152133 5.065345 4.624513 7.719094 5.354301 7.159717 6.728974 4.794101 3.660330 3.227858 3.775823 2.490468 2.748874 3.481598 1.483923 2.167369 0.000000 4.312022 5.231667 5.590079 5.120416 4.180349 3.716962 6.507355 4.377114 5.939992 5.764059 4.148013 3.734940 3.515223 3.239187 2.775033 2.475104 3.866511 2.367290 3.319914 1.345730 0.000000 6.139202 7.122953 7.269662 6.464234 5.381677 5.205003 8.200069 6.260660 7.957192 6.872997 4.888371 4.365471 3.545880 4.380885 3.583860 3.945090 4.483122 2.376117 2.597360 1.204114 2.237700 0.000000 4.290674 4.946441 4.952661 4.303227 3.550940 3.553911 5.782131 4.692911 5.767110 4.751288 3.442659 4.612490 4.089610 3.513958 4.189430 3.822585 5.280901 3.663971 4.490117 2.331837 1.414620 2.612247 0.000000 5.320996 5.856189 5.745403 5.076101 4.471859 4.617802 6.467374 5.737964 6.638992 5.362736 4.282557 5.557891 4.948389 4.593341 4.687626 4.405778 5.763709 4.045273 4.770031 2.658984 2.081629 2.630348 1.100101 0.000000 3.635597 4.076673 4.073984 3.630933 3.141570 3.151383 4.840357 4.137486 4.840481 4.155081 3.353793 4.944834 4.636361 3.539316 4.630777 4.019996 5.702271 4.385146 5.320659 3.229488 2.019175 3.683888 1.097490 1.798629 0.000000 4.301532 5.015029 4.872754 3.962191 3.046905 3.279106 5.751783 4.811695 5.961883 4.308134 2.642516 4.385300 3.569740 3.150732 4.683338 4.456301 5.743624 3.986728 4.658739 2.611567 2.069182 2.582289 1.100554 1.788394 1.808805 0.000000 3.780607 4.944101 5.164489 4.315416 2.934737 2.570734 6.230489 3.996078 5.891647 4.923966 2.452021 2.313981 1.317046 1.431662 4.543405 4.527865 5.329042 4.013447 4.462141 3.386705 3.276415 3.627335 3.419163 4.354491 3.821886 2.722239 0.000000 2.932820 4.315008 5.166444 4.947766 3.784358 2.571895 6.232583 2.444472 4.922280 5.896231 4.002694 1.315700 2.315582 1.430644 3.697273 3.434187 4.219962 3.933444 4.591787 4.006983 3.615287 4.843297 4.342752 5.392190 4.380068 4.220838 2.432375 0.000000 6.016031 7.271583 7.573138 6.701355 5.330968 4.931772 8.639184 5.971005 8.150104 7.218031 4.693673 2.691890 1.486580 3.554045 4.428146 4.966795 4.927407 3.542769 3.343831 3.427953 4.177658 3.329860 4.717598 5.341252 5.498486 4.120767 2.422674 3.750819 0.000000 6.348696 7.499880 7.598316 6.566502 5.243591 5.128810 8.624612 6.483537 8.459095 6.924738 4.424358 3.589548 2.168108 3.937642 5.313137 5.783049 5.911905 4.307931 4.121698 3.856790 4.558228 3.449698 4.781109 5.310734 5.600009 3.992350 2.571909 4.468654 1.117425 0.000000 5.327685 6.702783 7.582603 7.286044 6.028906 4.935451 8.650001 4.678267 7.215403 8.168834 5.989586 1.485426 2.693974 3.553281 3.431296 3.801264 3.377776 3.672599 3.819884 4.466793 4.742895 5.221136 5.830561 6.699350 6.190957 5.720640 3.752676 2.417495 3.390808 4.449713 0.000000 5.200732 6.524286 7.563299 7.473078 6.325259 5.097578 8.588929 4.371485 6.877437 8.436520 6.470458 2.159170 3.585550 3.911025 3.486607 3.655183 3.282101 4.102466 4.409150 4.985695 5.057248 5.899744 6.204534 7.099687 6.408843 6.243781 4.454451 2.542352 4.450891 5.495570 1.119895 0.000000 6.904711 8.206447 8.611168 7.808299 6.438623 5.927098 9.685447 6.720193 9.021059 8.361693 5.853940 3.146824 2.396165 4.486213 4.294656 5.054118 4.572174 3.404730 2.868027 3.700889 4.686182 3.622898 5.441949 5.963663 6.280956 5.002437 3.525572 4.377660 1.203432 2.033774 3.333752 4.409641 0.000000 6.466586 7.847244 8.665299 8.267105 6.958498 5.963822 9.743881 5.861073 8.394243 9.089847 6.779302 2.404734 3.165130 4.510537 4.017260 4.625924 3.786991 4.057827 3.870417 4.969530 5.510529 5.548725 6.604032 7.386199 7.099101 6.421207 4.403855 3.535693 3.347426 4.418588 1.202610 2.033675 2.933974 0.000000 C13H13BN3O4(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 0 272.9677999999999 AuxInfo=1/0/N:3,2,4,1,5,29,31,13,12,14,27,28,6,33,34;15,23,18,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HC3OO1CHHHN2N2C3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s18;s20;s20;s21;s23;s23;s23;s13s14;s12s14;s13;s29;s12;s31;s29;s31;/rC:2.8553,1.1089,-.9053;4.2071,.884,-1.0905;4.9196,.1802,-.1182;4.2514,-.2767,1.0191;2.899,-.023,1.1537;2.2246,.6567,.2005;5.9869,-.0097,-.2451;2.2144,1.6462,-1.6077;4.6933,1.2579,-1.9916;4.7733,-.8271,1.8019;2.2923,-.3401,2.0048;-1.221,1.5543,-.0899;-1.2207,.7206,1.1459;.7399,.8914,.3577;-2.1977,-.7244,-2.3866;-1.1869,-.6979,-2.7994;-2.9887,-.2044,-2.9319;-2.4599,-1.3529,-1.2402;-3.4598,-1.3674,-.8014;-1.4462,-2.0824,-.4389;-.1917,-1.9422,-.9054;-1.7061,-2.7387,.5367;.8114,-2.5859,-.1435;.66,-3.6755,-.1285;1.7667,-2.3488,-.629;.7971,-2.2132,.892;.0004,.3299,1.4475;-.0092,1.6549,-.5923;-2.3688,.2079,1.9389;-2.039,-.2507,2.903;-2.3387,2.2838,-.742;-2.0271,2.6966,-1.7353;-3.5204,.215,1.5898;-3.4364,2.4686,-.287; 0.5026401 0.2260852 0.1987203 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= 940 940 940 940 940 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -992.727111517677 -992.850836400478 -0.123724882800 -993.232681800792 -0.381845400314 -993.233877747042 -0.001195946250 -993.233928685370 -0.000050938328 -993.233957490063 -0.000028804693 -993.233960267730 -0.000002777667 -993.233961850521 -0.000001582792 -993.233962756907 -0.000000906386 -993.233963426573 -0.000000669666 -993.233963605006 -0.000000178432 -993.233963666513 -0.000000061507 -993.233963694202 -0.000000027689 -993.233963701845 -0.000000007643 -993.233963703751 -0.000000001906 -993.233963703838 -0.000000000086 -993.233963704 16 0.7640 9.884807085611e+02 -5.599161805413e+03 1.977939074578e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571034936 LenY= 1570129584 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. 0.7640 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 C C C C C N H H H H H C C B C H H C H C O O C H H H N N C H C H O O 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 13 17 17 13 1 1 1 14 14 13 1 13 1 17 17 0.00637 -0.00643 0.00636 -0.00642 0.00635 -0.02352 -0.00137 -0.00124 0.00057 0.00057 -0.00124 0.00691 0.00662 0.01034 0.00076 -0.00016 -0.00013 0.00047 0.00002 0.00085 0.00559 -0.00019 0.00026 0.00001 -0.00000 0.00004 -0.00991 -0.01012 -0.01309 -0.00005 -0.01313 -0.00018 0.00825 0.00822 7.16272 -7.22904 7.15330 -7.21449 7.13845 -7.60085 -6.12319 -5.54323 2.56229 2.56658 -5.53617 7.76809 7.44233 14.82683 0.85276 -0.72125 -0.57269 0.52350 0.09976 0.95429 -3.38566 0.11339 0.29607 0.02483 -0.02154 0.17963 -3.20334 -3.26989 -14.71107 -0.21112 -14.75670 -0.79001 -5.00313 -4.98459 2.55584 -2.57950 2.55247 -2.57431 2.54718 -2.71217 -2.18491 -1.97796 0.91429 0.91582 -1.97544 2.77185 2.65561 5.29058 0.30429 -0.25736 -0.20435 0.18680 0.03560 0.34051 -1.20809 0.04046 0.10565 0.00886 -0.00769 0.06410 -1.14303 -1.16678 -5.24928 -0.07533 -5.26556 -0.28190 -1.78524 -1.77862 2.38923 -2.41135 2.38608 -2.40650 2.38113 -2.53537 -2.04248 -1.84902 0.85469 0.85612 -1.84667 2.59115 2.48250 4.94570 0.28445 -0.24058 -0.19103 0.17462 0.03328 0.31832 -1.12934 0.03782 0.09876 0.00828 -0.00719 0.05992 -1.06852 -1.09072 -4.90708 -0.07042 -4.92230 -0.26352 -1.66887 -1.66268 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 -0.036718 0.021941 -0.041004 0.022037 -0.038199 0.043991 0.007015 0.000339 0.002513 0.002401 0.000393 -0.134374 -0.144988 -0.089920 -0.007085 -0.000740 -0.000264 0.000147 0.000205 -0.001529 -0.004541 -0.001866 -0.001796 -0.000870 -0.000554 -0.001819 -0.047862 -0.038141 0.020651 -0.000722 0.016495 -0.001014 -0.130237 -0.081451 0.054410 -0.027942 0.060842 -0.028559 0.055631 -0.063333 -0.001524 -0.001253 -0.001246 -0.001637 -0.001855 0.154906 0.146856 0.105422 0.005397 -0.001176 -0.001089 0.000447 0.000511 0.003561 0.010406 0.003561 0.003240 0.001985 0.002125 0.004554 0.052423 0.055527 -0.022459 -0.001886 -0.018781 -0.000708 0.170648 0.128781 -0.017692 0.006001 -0.019838 0.006522 -0.017432 0.019341 -0.005491 0.000914 -0.001267 -0.000764 0.001462 -0.020533 -0.001867 -0.015502 0.001687 0.001917 0.001352 -0.000594 -0.000716 -0.002033 -0.005865 -0.001695 -0.001444 -0.001115 -0.001572 -0.002735 -0.004561 -0.017386 0.001808 0.002608 0.002287 0.001722 -0.040411 -0.047330 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 0.026390 -0.013241 0.026694 -0.012008 0.022189 -0.026920 -0.001186 -0.001140 -0.001260 -0.000197 -0.000013 0.061941 0.032555 0.045125 0.003154 0.000525 0.000127 0.003057 0.002394 0.001120 0.005429 0.000292 -0.000914 -0.000428 -0.001640 -0.001494 0.001065 0.023495 0.004614 0.002311 -0.013866 -0.002817 -0.088643 0.142746 0.013732 -0.006261 0.014304 -0.007693 0.012534 -0.014721 -0.000975 0.000427 0.000483 -0.001445 -0.001023 0.045499 0.017536 0.028633 0.003164 0.000296 0.002284 0.001755 0.001044 0.000212 0.001006 -0.000749 0.000099 -0.000019 -0.000519 0.000179 0.012019 0.001088 -0.000384 -0.003415 -0.004281 0.002983 -0.053160 0.088583 0.056240 -0.026850 0.061637 -0.026659 0.056480 -0.064966 0.003127 -0.002819 -0.000409 -0.000183 -0.002546 0.194233 0.205459 0.131234 0.011481 0.002672 0.001113 0.001530 0.001652 0.001558 0.004783 0.000831 0.001271 0.000299 0.001363 -0.001080 0.061653 0.045739 -0.019814 -0.003700 -0.017496 -0.004171 0.195940 0.176326 0.1174 -0.4992 0.8585 0.9672 -0.1385 -0.2127 0.2251 0.8554 0.4666 -0.0485 -0.0435 0.092 -6.51 -5.839 12.35 -2.323 -2.084 4.407 -2.172 -1.948 4.119 1 C 13 0.2107 0.8576 0.4692 -0.1892 -0.4351 0.8803 0.9591 -0.2743 0.0706 -0.0459 0.0206 0.0253 -6.157 2.767 3.391 -2.197 0.987 1.21 -2.054 0.923 1.131 2 C 13 0.019 -0.4789 0.8776 0.9777 -0.1746 -0.1165 0.2091 0.8603 0.4649 -0.0532 -0.0475 0.1006 -7.134 -6.371 13.505 -2.546 -2.273 4.819 -2.38 -2.125 4.505 3 C 13 0.2049 0.86 0.4674 0.228 -0.5063 0.8317 0.9518 -0.0638 -0.2999 -0.0459 0.0206 0.0253 -6.16 2.77 3.39 -2.198 0.988 1.21 -2.055 0.924 1.131 4 C 13 -0.0779 -0.4635 0.8827 0.9781 -0.2069 -0.0224 0.193 0.8616 0.4695 -0.0482 -0.0432 0.0914 -6.468 -5.794 12.262 -2.308 -2.067 4.375 -2.157 -1.933 4.09 5 C 13 0.2013 0.8587 0.4713 0.9795 -0.1714 -0.1061 0.0104 -0.483 0.8756 -0.1053 0.0503 0.055 -4.061 1.94 2.121 -1.449 0.692 0.757 -1.355 0.647 0.708 6 N 14 0.0203 -0.4781 0.8781 0.2065 0.8613 0.4642 0.9782 -0.1719 -0.1162 -0.0072 -1.0E-4 0.0073 -3.85 -0.066 3.916 -1.374 -0.023 1.397 -1.284 -0.022 1.306 7 H 1 0.1949 0.8258 0.5292 0.9214 0.0307 -0.3874 0.3361 -0.5631 0.7549 -0.0033 1.0E-4 0.0032 -1.776 0.065 1.711 -0.634 0.023 0.611 -0.592 0.022 0.571 8 H 1 0.1923 0.8453 0.4984 -0.2624 -0.4451 0.8562 0.9456 -0.2954 0.1362 -0.0018 -0.0012 0.003 -0.946 -0.641 1.588 -0.338 -0.229 0.567 -0.316 -0.214 0.53 9 H 1 0.1925 0.8791 0.436 0.3056 -0.4759 0.8247 0.9325 -0.0255 -0.3602 -0.0018 -0.0012 0.003 -0.945 -0.637 1.582 -0.337 -0.227 0.564 -0.315 -0.212 0.528 10 H 1 0.1384 0.8609 0.4896 0.9394 -0.2706 0.2103 -0.3135 -0.4308 0.8462 -0.0033 2.0E-4 0.0031 -1.764 0.09 1.674 -0.629 0.032 0.597 -0.588 0.03 0.558 11 H 1 0.7728 0.2208 -0.595 0.6097 -0.5187 0.5994 0.1763 0.826 0.5355 -0.1517 -0.1423 0.294 -20.358 -19.101 39.459 -7.264 -6.816 14.08 -6.791 -6.371 13.162 12 C 13 0.7818 -0.4093 0.4704 -0.618 -0.4077 0.6722 0.0834 0.8163 0.5716 -0.1515 -0.1426 0.2941 -20.327 -19.134 39.461 -7.253 -6.827 14.081 -6.78 -6.382 13.163 13 C 13 0.857 -0.3977 0.3277 -0.4822 -0.3948 0.782 0.1817 0.8282 0.5302 -0.0999 -0.0994 0.1993 -17.107 -17.021 34.128 -6.104 -6.073 12.178 -5.706 -5.677 11.384 14 B 11 -0.6217 -0.4125 0.6658 0.7601 -0.5231 0.3856 0.1892 0.7458 0.6387 -0.0084 -0.0077 0.016 -1.125 -1.027 2.151 -0.401 -0.366 0.768 -0.375 -0.342 0.718 15 C 13 -0.1533 0.8624 -0.4825 0.9807 0.0728 -0.1814 0.1213 0.501 0.8569 -0.0028 -8.0E-4 0.0035 -1.475 -0.403 1.879 -0.526 -0.144 0.67 -0.492 -0.135 0.627 16 H 1 0.6458 0.5034 -0.574 -0.5371 0.8339 0.127 0.5426 0.2263 0.809 -0.0022 -0.001 0.0032 -1.171 -0.534 1.705 -0.418 -0.191 0.608 -0.391 -0.178 0.569 17 H 1 0.7551 -0.636 -0.1596 -0.1632 -0.418 0.8937 0.635 0.6487 0.4194 -0.0028 -0.0016 0.0044 -0.376 -0.219 0.594 -0.134 -0.078 0.212 -0.125 -0.073 0.198 18 C 13 -0.5339 0.7282 -0.4298 -0.5904 0.0429 0.806 0.6053 0.684 0.407 -0.0022 -0.0014 0.0036 -1.184 -0.743 1.927 -0.422 -0.265 0.688 -0.395 -0.248 0.643 19 H 1 0.1057 -0.268 0.9576 0.9751 -0.1609 -0.1527 0.195 0.9499 0.2444 -0.0024 -0.0017 0.0042 -0.328 -0.234 0.563 -0.117 -0.084 0.201 -0.109 -0.078 0.188 20 C 13 0.3507 -0.3423 0.8717 0.8893 -0.1699 -0.4246 0.2934 0.9241 0.2448 -0.0073 -0.0061 0.0134 0.531 0.438 -0.969 0.189 0.156 -0.346 0.177 0.146 -0.323 21 O 17 0.7178 -0.1257 0.6848 -0.6955 -0.0842 0.7135 0.032 0.9885 0.1479 -0.0026 -0.0011 0.0037 0.19 0.077 -0.267 0.068 0.027 -0.095 0.064 0.026 -0.089 22 O 17 0.7822 0.2644 -0.5641 0.6033 -0.0955 0.7918 -0.1555 0.9597 0.2342 -0.0022 -0.0015 0.0037 -0.292 -0.204 0.496 -0.104 -0.073 0.177 -0.097 -0.068 0.166 23 C 13 -0.0989 -0.108 0.9892 0.9847 0.133 0.1129 -0.1438 0.9852 0.0932 -0.0011 -9.0E-4 0.0021 -0.611 -0.496 1.108 -0.218 -0.177 0.395 -0.204 -0.166 0.369 24 H 1 -0.0237 -0.3207 0.9469 0.9142 0.3764 0.1503 -0.4046 0.8692 0.2843 -0.002 -0.0013 0.0033 -1.078 -0.701 1.779 -0.385 -0.25 0.635 -0.36 -0.234 0.594 25 H 1 0.0487 0.153 0.987 0.9756 0.2046 -0.0798 -0.2142 0.9668 -0.1393 -0.0029 -0.0021 0.005 -1.544 -1.146 2.689 -0.551 -0.409 0.96 -0.515 -0.382 0.897 26 H 1 0.7794 0.3041 -0.5478 0.6243 -0.4507 0.6381 0.0528 0.8393 0.5411 -0.0559 -0.0363 0.0922 -2.156 -1.402 3.557 -0.769 -0.5 1.269 -0.719 -0.468 1.187 27 N 14 0.7452 -0.3981 0.5349 -0.6423 -0.2133 0.7361 0.179 0.8922 0.4147 -0.0499 -0.0316 0.0815 -1.925 -1.218 3.143 -0.687 -0.435 1.122 -0.642 -0.406 1.048 28 N 14 -0.0704 0.8722 0.4841 0.2815 -0.4482 0.8484 0.957 0.196 -0.2139 -0.0338 0.0121 0.0217 -4.54 1.63 2.909 -1.62 0.582 1.038 -1.514 0.544 0.97 29 C 13 -0.235 0.8958 0.3772 0.8482 -5.0E-4 0.5297 -0.4747 -0.4444 0.7597 -0.0041 -0.0029 0.0069 -2.161 -1.524 3.685 -0.771 -0.544 1.315 -0.721 -0.508 1.229 30 H 1 0.2776 0.8456 0.456 -0.2866 -0.3801 0.8794 0.9169 -0.3748 0.1369 -0.0328 0.0112 0.0215 -4.397 1.509 2.888 -1.569 0.538 1.031 -1.467 0.503 0.963 31 C 13 0.3711 0.8324 0.4115 0.8086 -0.0717 -0.584 0.4567 -0.5495 0.6997 -0.004 -0.0029 0.0069 -2.148 -1.557 3.705 -0.766 -0.556 1.322 -0.716 -0.519 1.236 32 H 1 0.0586 -0.5001 0.864 0.972 0.226 0.0649 -0.2277 0.8359 0.4994 -0.1574 -0.1544 0.3118 11.393 11.172 -22.564 4.065 3.986 -8.051 3.8 3.726 -7.527 33 O 17 PT10806.200S 2024-06-27T18:14:57.000 -19.29562 -19.23226 -19.22908 -19.22808 -14.55713 -14.40092 -14.40021 -10.40877 -10.39797 -10.39773 -10.37645 -10.36353 -10.36344 -10.35657 -10.35370 -10.34062 -10.32642 -10.32588 -10.29839 -10.29561 -6.86431 -1.21184 -1.14827 -1.13870 -1.13282 -1.11667 -1.04846 -0.98111 -0.95007 -0.93683 -0.89424 -0.81985 -0.81037 -0.80619 -0.79012 -0.73873 -0.71821 -0.71561 -0.67372 -0.65398 -0.64746 -0.63213 -0.61504 -0.59765 -0.59085 -0.58876 -0.57854 -0.57495 -0.56312 -0.56238 -0.53961 -0.53476 -0.52967 -0.51634 -0.51458 -0.51108 -0.50891 -0.48792 -0.48651 -0.48308 -0.46901 -0.46149 -0.45472 -0.44516 -0.43828 -0.41417 -0.39031 -0.38642 -0.36700 -0.36020 -0.35335 -0.34424 -0.32236 -0.31985 -0.25987 -0.05476 -0.01533 0.00999 0.02687 0.08359 0.08984 0.10465 0.11602 0.12460 0.12826 0.13286 0.13976 0.14647 0.15394 0.15714 0.16241 0.17145 0.18137 0.18274 0.18432 0.18930 0.19393 0.19699 0.21206 0.21757 0.22294 0.23281 0.23869 0.24110 0.24717 0.25152 0.25607 0.25952 0.26239 0.26649 0.27657 0.28067 0.28183 0.28421 0.28926 0.30423 0.30841 0.30923 0.31593 0.32497 0.32856 0.33924 0.34318 0.34983 0.35728 0.36023 0.36399 0.36513 0.37490 0.37842 0.38916 0.39355 0.40703 0.40754 0.40929 0.41372 0.42014 0.42354 0.42609 0.43141 0.43573 0.44272 0.44503 0.45177 0.45347 0.45608 0.46473 0.46593 0.47189 0.48321 0.48597 0.49106 0.49265 0.49917 0.50210 0.51025 0.51252 0.51527 0.51592 0.52518 0.52899 0.53230 0.53584 0.54625 0.54806 0.55248 0.56143 0.56679 0.56857 0.57810 0.58127 0.58511 0.58847 0.59601 0.59891 0.60663 0.61296 0.61584 0.62414 0.63179 0.63739 0.64748 0.65066 0.65194 0.67242 0.67288 0.67486 0.67935 0.68625 0.68989 0.69588 0.69986 0.70580 0.72181 0.72365 0.72812 0.72919 0.73903 0.75001 0.75369 0.75916 0.76962 0.77054 0.78197 0.78358 0.79083 0.79414 0.79563 0.80076 0.80634 0.81939 0.82259 0.83430 0.83839 0.84622 0.85578 0.86249 0.87192 0.87370 0.88467 0.88809 0.89513 0.90012 0.90929 0.91188 0.93089 0.93652 0.93836 0.94833 0.95532 0.96470 0.96974 0.97648 0.98330 0.99456 1.00651 1.00900 1.01170 1.01900 1.02669 1.03166 1.03736 1.04745 1.05293 1.06271 1.06964 1.07035 1.08026 1.08802 1.09787 1.10368 1.11482 1.11662 1.12762 1.13091 1.13607 1.14140 1.14614 1.15280 1.16201 1.16454 1.17765 1.18632 1.19118 1.19698 1.20010 1.20568 1.21252 1.21959 1.22216 1.22998 1.23942 1.25770 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-06-27T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-993.2339637 S2=0.764019 S2-1=0. S2A=0.750174 RMSD=7.402e-09 Dipole=-5.4785523,-1.2633799,-0.0657302 Quadrupole=5.7255857,-7.6363724,1.9107867,4.5110989,-8.2463874,2.1317443 PG=C01 [X(C13H13B1N3O4)] 0 -3.1075268944 -1.7777807032 -0.1035193157 0 -4.4827463065 -1.922273317 -0.1070509417 0 -5.2579915634 -1.0786617138 0.6901606305 0 -4.626487232 -0.1117772103 1.4742513004 0 -3.2479389958 -0.0115464877 1.4402789698 0 -2.5137229427 -0.8343383332 0.659687037 0 -6.345259657 -1.1746088126 0.7011872949 0 -2.4186853197 -2.3871638259 -0.6925785444 0 -4.938529766 -2.6902609726 -0.7321280643 0 -5.1967306454 0.5635662521 2.1122368089 0 -2.6663940121 0.7116735373 2.016111485 0 1.0036084918 -1.0370784416 0.0686252683 0 0.9043631051 0.1685422605 0.9397318907 0 -1.0108452368 -0.6810633695 0.6166581096 0 1.1381862371 0.4024151514 -2.9859777801 0 0.134346417 0.0178816613 -3.1788337353 0 1.981688846 -0.1029905495 -3.4620037321 0 1.3359534238 1.4438440293 -2.1772098888 0 2.3349541927 1.8246342049 -1.9543585556 0 0.2483411655 2.1861125478 -1.492984743 0 -0.9655419785 1.6280862261 -1.6544883534 0 0.4206747801 3.1903521347 -0.8513498341 0 -2.0245185354 2.2802959391 -0.980439641 0 -2.1588488109 3.3067906964 -1.3525769327 0 -2.9275091356 1.6897323651 -1.1812541082 0 -1.8170359486 2.3205778205 0.0996285877 0 -0.3421785622 0.3784725215 1.3094242135 0 -0.1828831093 -1.5632690734 -0.1468426623 0 1.9505554014 1.1611844932 1.3003730597 0 1.6057614109 1.8589414738 2.1021784977 0 2.2051710553 -1.7034673379 -0.4958777975 0 1.9186919943 -2.5037969178 -1.2249636841 0 3.0268590552 1.2679614027 0.7727203509 0 3.3512077462 -1.4774969717 -0.2098576603