Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 9-May-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 72 73 346 (5D, 7F) def2SVP 99 99 C1[X(C10H16BF2N2O4)] C1[X(C10H16BF2N2O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 260.9258064 0 2 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHBNNCHHHCHHHHCHC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:2.1271,1.1845,-.396;.9835,1.0528,1.5554;1.7058,-.0901,1.4301;.2844,1.3598,2.3265;1.7708,-.9507,2.0891;2.6314,1.6518,-1.7373;1.2468,1.831,.4537;2.4061,-.0093,.2453;3.2551,-1.0328,-.3064;3.3577,-1.8448,.4248;2.8213,-1.4342,-1.2349;4.2507,-.6252,-.5343;.6687,3.1226,.1765;-.0285,3.3812,.9807;1.4571,3.8858,.0985;.1117,3.0963,-.7708;-1.3487,-.7176,-1.9522;-1.0438,-.3603,-.9582;-.1323,.2424,-1.0796;-2.1395,.4673,-.3329;-.7342,-1.5636,-.0963;.2437,-2.2962,-.6376;-3.3421,-.017,-.6367;-1.288,-1.8479,.931;-1.9685,1.4357,.361;-4.4523,.6248,-.0296;-5.3444,.1043,-.3942;-4.3896,.5489,1.0653;-4.4905,1.6876,-.3084;.6218,-3.4605,.0768;1.4277,-3.9273,-.5002;.9761,-3.2018,1.0856;-.2262,-4.1532,.1753;2.2043,2.9485,-2.2547;3.5396,.7998,-2.4994; /usr/local/CompChem/Gaussian/g16/g16 Output=B_2COOMe_add1.log chk=B_2COOMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 1 1 11 14 14 12 1 1 1 12 1 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 19 19 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 18.9984032 18.9984032 0 0 0 1 1 3 2 2 0 1 1 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 5 6 6 7 7 8 9 9 9 13 13 13 17 18 18 18 20 20 21 21 22 23 26 26 26 30 30 30 6 7 8 19 3 4 7 5 8 32 34 35 13 19 9 10 11 12 14 15 16 18 19 20 21 23 25 22 24 30 26 27 28 29 31 32 33 1.5072 1.3839 1.3835 2.5416 1.3578 1.0852 1.3742 1.086 1.3787 2.5896 1.46 1.46 1.4419 2.6032 1.4397 1.0975 1.1007 1.0997 1.0953 1.1001 1.0992 1.0994 1.0995 1.5088 1.5121 1.3315 1.2035 1.3365 1.2012 1.4173 1.4189 1.0953 1.0993 1.0994 1.0956 1.1001 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 6 6 7 8 3 3 4 2 2 5 3 1 1 34 1 1 2 2 13 1 1 3 8 8 8 10 10 11 7 7 7 14 14 15 17 17 17 19 19 20 1 7 18 18 23 18 18 22 21 20 23 23 23 27 27 28 22 22 22 31 31 32 5 1 1 1 1 1 2 2 2 3 3 3 5 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 18 18 18 18 18 18 19 19 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 32 7 8 19 8 19 4 7 7 5 8 8 32 34 35 35 2 13 13 19 19 3 9 9 10 11 12 11 12 12 14 15 16 15 16 16 19 20 21 20 21 21 18 18 23 25 25 22 24 24 30 26 27 28 29 28 29 29 31 32 33 32 33 33 30 127.9081 127.7737 99.9651 104.2885 89.0907 130.2701 107.5049 122.1981 130.0118 107.4686 122.5191 115.8132 119.5313 119.4524 121.0163 110.4581 123.7429 125.7716 91.4384 102.7663 110.2708 123.691 125.9589 109.0154 110.4954 110.4779 109.207 109.126 108.493 108.9967 110.3486 110.3282 110.1435 108.4159 108.5827 107.9508 110.5863 108.2721 110.3079 109.2328 110.4248 155.5731 135.1304 111.2066 125.2472 123.5439 110.8053 125.5521 123.639 116.1895 116.3906 106.25 110.5037 110.8532 110.1958 110.2844 108.7446 106.3008 110.7959 110.913 110.2611 110.2478 108.3285 131.1923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 7 7 8 8 19 19 6 6 8 8 6 6 7 7 19 19 6 8 4 4 7 7 3 3 3 4 4 4 2 8 2 2 5 5 3 1 1 1 2 2 2 19 19 19 2 13 1 1 1 3 3 3 17 17 20 20 21 21 17 17 19 19 21 21 17 17 19 19 20 20 18 25 18 24 21 21 21 20 20 20 22 31 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 22 22 22 23 23 23 30 30 30 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 19 19 3 3 3 3 7 7 7 7 7 7 5 5 8 8 8 8 32 13 13 13 13 13 13 13 13 13 19 19 9 9 9 9 9 9 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 23 23 22 22 30 30 30 26 26 26 32 32 32 34 35 34 35 34 35 2 13 2 13 3 9 3 9 3 9 18 18 5 8 5 8 1 13 19 1 13 19 32 32 1 9 1 9 30 14 15 16 14 15 16 14 15 16 18 18 10 11 12 10 11 12 1 7 1 7 1 7 23 25 23 25 23 25 22 24 22 24 22 24 26 26 30 30 31 32 33 27 28 29 5 5 5 1.4732 -178.5046 179.1728 -0.805 82.5246 -97.4532 177.1385 -1.0501 -0.9853 -179.1739 -177.3119 -0.3822 0.8153 177.745 -75.3855 101.5442 162.3211 34.0621 -1.9119 177.8383 179.9842 -0.2656 0.801 178.9445 72.0549 -177.4894 0.6541 -106.2355 118.0534 -61.664 -0.3578 -177.2017 179.4152 2.5714 3.405 177.1279 -61.7991 58.1914 -0.7802 120.2928 -119.7167 100.4624 -138.4647 -18.4741 35.3077 -91.9392 176.6634 -63.3163 56.7537 -6.8953 113.1249 -126.8051 -146.8841 169.2348 92.1853 48.3042 -29.3627 -73.2438 36.4381 -144.0936 155.7814 -24.7502 -83.3805 96.0878 59.3266 -119.9922 -57.9922 122.6889 -179.4694 1.2117 175.8305 -3.6485 -179.6952 -0.3608 -179.6521 -59.8498 60.4966 179.6702 -60.7973 59.8389 -17.5586 99.8437 -139.4319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 365 A 346 A 587 365 1574.4433755416 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 22 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00157 0.00278 0.00358 0.00680 0.00759 0.00973 0.01164 0.01201 0.01238 0.01390 0.01449 0.01584 0.01868 0.02174 0.02412 0.02567 0.02593 0.02751 0.03384 0.03476 0.03639 0.04236 0.04572 0.04861 0.05800 0.06125 0.06304 0.06428 0.06976 0.07542 0.07801 0.08074 0.09422 0.09850 0.10236 0.10640 0.12024 0.12326 0.12776 0.15436 0.15958 0.15972 0.15998 0.16001 0.16004 0.16012 0.16024 0.16042 0.16066 0.16257 0.16530 0.18368 0.19116 0.20087 0.21751 0.24340 0.24486 0.24769 0.24972 0.25018 0.25078 0.25312 0.26296 0.27869 0.30595 0.31702 0.32223 0.33034 0.33591 0.33668 0.33692 0.33746 0.33749 0.33750 0.33762 0.33769 0.33993 0.34173 0.34204 0.34249 0.34706 0.35344 0.35629 0.36984 0.38179 0.39479 0.40375 0.42108 0.42626 0.43119 0.45841 0.47388 0.49417 0.55761 0.58702 0.62007 1.03060 1.04287 -9.92786311e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.83503 2.63995 2.63975 4.79093 2.56184 2.05105 2.60009 2.05243 2.61035 4.90863 2.54994 2.55217 2.72303 4.84217 2.71854 2.07425 2.08183 2.07747 2.06987 2.07981 2.07785 2.07758 2.07785 2.85138 2.85777 2.51649 2.27400 2.52560 2.26966 2.67866 2.68130 2.06986 2.07736 2.07755 2.07037 2.07869 2.07756 2.22840 2.22594 1.76745 1.82848 1.56304 2.26920 1.88716 2.12645 2.26447 1.88682 2.13189 2.01866 2.13351 2.12932 2.02034 1.91314 2.17607 2.19337 1.57430 1.79330 1.90874 2.17565 2.19342 1.89860 1.93669 1.93608 1.90045 1.89896 1.89241 1.89890 1.93286 1.93374 1.91741 1.88740 1.89302 1.88826 1.92978 1.89011 1.92460 1.90293 1.92726 2.74590 2.39406 1.93997 2.18654 2.15664 1.93320 2.19119 2.15872 2.02773 2.03129 1.85442 1.92849 1.93478 1.92318 1.92508 1.89794 1.85518 1.93339 1.93558 1.92438 1.92441 1.89119 2.28313 0.01519 -3.13034 3.12352 -0.02201 1.40911 -1.73642 3.08741 -0.01856 -0.02690 -3.13288 -3.08761 -0.05213 0.02675 3.06224 -1.27398 1.76151 2.76089 0.52170 -0.03288 3.11174 3.13846 -0.00011 0.01733 3.12287 1.27436 -3.09745 0.00810 -1.84042 2.04745 -1.09753 -0.01713 -3.05127 3.12721 0.09307 0.05640 3.08495 -1.08914 1.01227 -0.01534 2.09375 -2.08803 1.72307 -2.45103 -0.34962 0.63219 -1.58044 3.09772 -1.09515 1.00962 -0.16718 1.92313 -2.25528 -2.49065 2.94356 1.68006 0.83109 -0.43864 -1.28761 0.64836 -2.50190 2.73586 -0.41440 -1.44315 1.68977 1.02021 -2.10848 -1.03064 2.12386 3.13547 0.00678 3.06729 -0.06581 -3.14064 -0.01166 -3.13444 -1.04381 1.05687 3.13226 -1.06490 1.04049 -0.30994 1.73873 -2.43686 -0.00003 0.00001 0.00002 -0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00005 0.00001 -0.00006 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 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1.89242 1.89891 1.93289 1.93374 1.91737 1.88734 1.89308 1.88829 1.92979 1.89013 1.92450 1.90292 1.92730 2.74639 2.39419 1.94001 2.18649 2.15665 1.93319 2.19120 2.15872 2.02773 2.03130 1.85442 1.92848 1.93478 1.92318 1.92508 1.89794 1.85518 1.93339 1.93557 1.92441 1.92442 1.89116 2.28277 0.01527 -3.13022 3.12370 -0.02179 1.41007 -1.73542 3.08763 -0.01827 -0.02677 -3.13267 -3.08783 -0.05197 0.02662 3.06248 -1.27455 1.76132 2.76164 0.52263 -0.03307 3.11177 3.13823 -0.00011 0.01725 3.12270 1.27358 -3.09756 0.00789 -1.84123 2.04777 -1.09748 -0.01704 -3.05157 3.12751 0.09298 0.05684 3.08485 -1.08927 1.01224 -0.01535 2.09372 -2.08795 1.72328 -2.45084 -0.34932 0.63292 -1.57980 3.09770 -1.09523 1.00960 -0.16677 1.92349 -2.25487 -2.49123 2.94309 1.67950 0.83064 -0.43918 -1.28805 0.64879 -2.50133 2.73628 -0.41384 -1.44279 1.69028 1.01997 -2.10873 -1.03091 2.12357 3.13529 0.00659 3.06735 -0.06589 -3.14058 -0.01159 -3.13447 -1.04381 1.05683 3.13220 -1.06496 1.04042 -0.30995 1.73873 -2.43684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.001729 0.000666 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.963452e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 5 6 6 7 7 8 9 9 9 13 13 13 17 18 18 18 20 20 21 21 22 23 26 26 26 30 30 30 6 7 8 19 3 4 7 5 8 32 34 35 13 19 9 10 11 12 14 15 16 18 19 20 21 23 25 22 24 30 26 27 28 29 31 32 33 1.5002 1.397 1.3969 2.5352 1.3557 1.0854 1.3759 1.0861 1.3813 2.5975 1.3494 1.3506 1.441 2.5624 1.4386 1.0976 1.1017 1.0994 1.0953 1.1006 1.0995 1.0994 1.0996 1.5089 1.5123 1.3317 1.2033 1.3365 1.2011 1.4175 1.4189 1.0953 1.0993 1.0994 1.0956 1.1 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 6 6 7 8 3 3 4 2 2 5 3 1 1 34 1 1 2 2 13 1 1 3 8 8 8 10 10 11 7 7 7 14 14 15 17 17 17 19 19 20 1 7 18 18 23 18 18 22 21 20 23 23 23 27 27 28 22 22 22 31 31 32 5 1 1 1 1 1 2 2 2 3 3 3 5 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 18 18 18 18 18 18 19 19 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 32 7 8 19 8 19 4 7 7 5 8 8 32 34 35 35 2 13 13 19 19 3 9 9 10 11 12 11 12 12 14 15 16 15 16 16 19 20 21 20 21 21 18 18 23 25 25 22 24 24 30 26 27 28 29 28 29 29 31 32 33 32 33 33 30 127.6779 127.5372 101.2675 104.7643 89.5559 130.0156 108.1263 121.8364 129.7447 108.1068 122.1483 115.6608 122.2414 122.001 115.7572 109.6148 124.6797 125.6709 90.2009 102.7487 109.3628 124.6553 125.6734 108.7816 110.9644 110.9295 108.8879 108.8022 108.4273 108.799 110.7446 110.7952 109.8597 108.1402 108.4619 108.1894 110.568 108.2951 110.2715 109.0299 110.4237 157.3282 137.1697 111.1521 125.2796 123.5663 110.7642 125.5458 123.6857 116.1803 116.3845 106.2505 110.4943 110.8545 110.19 110.2987 108.7439 106.2943 110.775 110.9007 110.2589 110.2606 108.3569 130.8139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 7 7 8 8 19 19 6 6 8 8 6 6 7 7 19 19 6 8 4 4 7 7 3 3 3 4 4 4 2 8 2 2 5 5 3 1 1 1 2 2 2 19 19 19 2 13 1 1 1 3 3 3 17 17 20 20 21 21 17 17 19 19 21 21 17 17 19 19 20 20 18 25 18 24 21 21 21 20 20 20 22 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 22 22 22 23 23 23 30 30 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 19 19 3 3 3 3 7 7 7 7 7 7 5 5 8 8 8 8 32 13 13 13 13 13 13 13 13 13 19 19 9 9 9 9 9 9 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 23 23 22 22 30 30 30 26 26 26 32 32 34 35 34 35 34 35 2 13 2 13 3 9 3 9 3 9 18 18 5 8 5 8 1 13 19 1 13 19 32 32 1 9 1 9 30 14 15 16 14 15 16 14 15 16 18 18 10 11 12 10 11 12 1 7 1 7 1 7 23 25 23 25 23 25 22 24 22 24 22 24 26 26 30 30 31 32 33 27 28 29 5 5 0.8702 -179.3554 178.9643 -1.2613 80.7363 -99.4893 176.8958 -1.0636 -1.5413 -179.5008 -176.9072 -2.9867 1.5329 175.4534 -72.9936 100.9268 158.1873 29.8912 -1.8838 178.2894 179.8207 -0.0061 0.9929 178.9273 73.0153 -177.4706 0.4639 -105.4481 117.3105 -62.884 -0.9814 -174.8249 179.1759 5.3323 3.2313 176.7547 -62.4034 57.9987 -0.8791 119.9629 -119.6351 98.7246 -140.4335 -20.0315 36.222 -90.5523 177.4864 -62.7474 57.8471 -9.5788 110.1874 -129.2181 -142.7037 168.6536 96.2605 47.6177 -25.1322 -73.7749 37.1482 -143.3483 156.7534 -23.7431 -82.6866 96.8169 58.4536 -120.8069 -59.0511 121.6884 179.649 0.3885 175.743 -3.7705 -179.9452 -0.6683 -179.5899 -59.8058 60.5542 179.4652 -61.0143 59.6156 -17.7585 99.6217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0290389495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9258064 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3.192048 3.224027 4.623170 6.582440 6.911187 7.406923 6.640184 3.936439 3.668137 3.952627 4.818921 2.338187 1.417485 5.287050 2.642167 5.555739 6.503818 6.949135 6.484720 7.257283 0.000000 5.160189 5.390495 4.299787 6.079521 3.961152 5.839834 5.840855 4.107895 3.407228 2.982056 2.899311 4.307816 7.120565 7.578088 7.851516 7.158334 4.478722 4.363177 4.493286 5.662558 3.228595 2.020155 6.155809 3.708341 6.416079 7.438226 7.862336 7.495679 8.151223 1.095592 0.000000 4.781940 4.275546 3.220276 4.762280 2.597536 5.862394 5.090980 3.610023 3.427380 2.809762 3.412702 4.454354 6.401527 6.646444 7.189751 6.637981 4.556463 4.039253 4.210138 5.020564 2.646239 2.079750 5.627768 2.644283 5.553571 6.729234 7.275075 6.544220 7.462857 1.099993 1.801361 0.000000 5.869436 5.509524 4.673652 5.917645 4.238355 6.754205 6.173812 4.924136 4.686113 4.264688 4.279391 5.721037 7.327173 7.556499 8.223539 7.325805 4.196198 4.043498 4.574340 5.024513 2.653130 2.080827 5.226850 2.647710 5.861991 6.365273 6.659521 6.327566 7.234099 1.099399 1.800891 1.783364 0.000000 2.496284 4.405625 4.744951 5.215864 5.791387 1.349369 3.074233 3.806543 4.474155 5.530389 4.469304 4.392371 2.957207 4.039807 2.756006 2.663915 5.056685 4.786372 3.734273 5.387189 5.758027 5.751403 6.519061 6.707653 5.219114 7.450825 8.324907 7.827798 7.167396 6.916808 7.034085 7.030913 7.811975 0.000000 2.494418 4.742201 4.403830 5.785691 5.219351 1.350550 3.806643 3.067360 2.947578 4.030450 2.795286 2.612068 4.479786 5.532480 4.468760 4.400502 5.136285 4.971636 3.972902 6.077073 5.468393 4.939892 7.165567 6.511563 6.223855 8.352834 9.142677 8.689046 8.349074 5.833810 5.628179 6.008474 6.834365 2.286625 0.000000 C10H16BF2N2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHBNNCHHHCHHHHCHC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:-1.9956,-.4973,.288;-.5036,-.4083,1.9913;-.9643,.8508,1.7906;.2429,-.7755,2.6884;-.7084,1.7737,2.3028;-2.8282,-.9867,-.86;-1.1314,-1.2418,1.0945;-1.8864,.8118,.7629;-2.5314,1.9533,.1708;-2.3058,2.8404,.7765;-2.1702,2.1214,-.8563;-3.6215,1.815,.1375;-.9054,-2.659,.9643;-.1396,-2.9621,1.6864;-1.8344,-3.2202,1.1468;-.542,-2.9054,-.0438;1.4817,.2285,-2.0261;1.3055,.0974,-.9489;.2773,-.2672,-.8111;2.2912,-.8852,-.3661;1.4446,1.4454,-.2777;.5795,2.3235,-.7942;3.4915,-.7517,-.9271;2.228,1.7149,.5919;2.0462,-1.6852,.4987;4.5295,-1.5597,-.3952;5.4279,-1.3266,-.9768;4.6935,-1.326,.6664;4.2814,-2.6267,-.4879;.6129,3.6305,-.2465;-.1557,4.205,-.7752;.3968,3.6073,.8318;1.6003,4.0915,-.392;-2.8378,-2.2809,-1.242;-3.62,-.158,-1.5743; 0.4672777 0.2808296 0.2182372 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= 365 365 365 365 365 MxSgAt= 35 MxSgA2= 35. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 365 364 365 365 365 MxSgAt= 35 MxSgA2= 35. 1 0.7570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H B N N C H H H C H H H H C H C C O O O O C H H H C H H H F F 13 13 13 1 1 11 14 14 13 1 1 1 13 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 19 19 -0.01752 -0.00767 -0.00272 -0.00045 -0.00084 0.02994 0.07095 0.07309 -0.01068 0.00013 0.00428 0.00355 -0.01022 0.00011 0.00379 0.00379 -0.00004 0.00368 -0.00008 0.00005 -0.00004 -0.00022 0.00052 0.00161 -0.00063 0.00003 -0.00000 -0.00000 0.00000 0.00012 0.00000 -0.00000 0.00000 0.02430 0.02423 -19.69095 -8.62521 -3.05484 -2.00669 -3.74434 42.94950 22.92407 23.61584 -12.00858 0.57686 19.14326 15.87694 -11.49214 0.47145 16.94305 16.96121 -0.16813 4.13859 -0.36286 0.05760 -0.04957 0.13547 -0.31222 -0.97826 0.38021 0.02852 -0.00081 -0.00401 0.00068 0.13817 0.01386 -0.01097 0.01257 102.24242 101.92616 -7.02622 -3.07769 -1.09004 -0.71604 -1.33607 15.32545 8.17988 8.42672 -4.28496 0.20584 6.83079 5.66529 -4.10068 0.16823 6.04570 6.05218 -0.05999 1.47675 -0.12948 0.02055 -0.01769 0.04834 -0.11141 -0.34907 0.13567 0.01018 -0.00029 -0.00143 0.00024 0.04930 0.00494 -0.00391 0.00448 36.48264 36.36979 -6.56819 -2.87706 -1.01898 -0.66936 -1.24898 14.32641 7.64665 7.87740 -4.00563 0.19242 6.38551 5.29598 -3.83337 0.15726 5.65159 5.65765 -0.05608 1.38049 -0.12104 0.01921 -0.01654 0.04519 -0.10415 -0.32631 0.12683 0.00951 -0.00027 -0.00134 0.00023 0.04609 0.00462 -0.00366 0.00419 34.10440 33.99891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.075405 0.006192 0.017939 0.001179 -0.002878 0.089112 0.173396 0.196229 -0.003797 -0.003544 -0.004617 0.000266 -0.003782 -0.001128 -0.004376 -0.001463 0.001713 0.006062 0.008697 0.002753 0.002181 0.000607 0.001406 0.002222 0.002318 0.000899 0.000607 0.000885 0.000779 -0.000094 -0.000600 -0.000332 0.000102 0.128111 0.117109 -0.094115 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NGot= 1572864000 LenX= 1572588416 LenY= 1572454750 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. 0.7562 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H B N N C H H H C H H H H C H C C O O O O C H H H C H H H F F 13 13 13 1 1 11 14 14 13 1 1 1 13 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 19 19 0.00132 -0.00888 -0.00337 -0.00040 -0.00082 0.01401 0.07353 0.07695 -0.01114 0.00012 0.00482 0.00381 -0.01111 0.00009 0.00417 0.00415 -0.00004 0.00424 -0.00009 0.00009 -0.00007 -0.00006 0.00060 0.00170 -0.00049 0.00003 -0.00000 -0.00000 -0.00000 0.00015 0.00000 -0.00000 0.00000 0.02117 0.02105 1.48568 -9.98108 -3.79186 -1.77751 -3.64758 20.10114 23.75762 24.86279 -12.52015 0.52960 21.55391 17.00883 -12.49136 0.40697 18.61829 18.55241 -0.18008 4.76688 -0.40793 0.10165 -0.08358 0.03749 -0.36132 -1.02966 0.29677 0.03857 -0.00068 -0.00428 -0.00003 0.17078 0.01673 -0.01248 0.01017 89.06926 88.57368 0.53013 -3.56150 -1.35303 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1.93212 1.94331 1.96097 1.97627 1.97924 1.97999 1.98598 1.99048 2.00755 2.01759 2.02867 2.03527 2.04264 2.06286 2.08824 2.12472 2.12600 2.12665 2.15302 2.16827 2.17464 2.18906 2.21535 2.22242 2.24550 2.24995 2.25597 2.32647 2.33691 2.37513 2.39134 2.39599 2.40127 2.40491 2.41444 2.41676 2.46138 2.46724 2.47933 2.50396 2.51356 2.52867 2.55200 2.55585 2.57529 2.61023 2.64112 2.67232 2.72137 2.72561 2.73895 2.74211 2.74431 2.74768 2.77307 2.78872 2.81408 2.83872 2.85983 2.87449 2.88099 2.88484 2.89788 2.91269 2.93321 2.95350 2.97459 2.98929 3.00074 3.00344 3.03875 3.04675 3.05426 3.06857 3.07398 3.07896 3.09055 3.11754 3.13341 3.17410 3.18778 3.20710 3.23675 3.24890 3.26636 3.28980 3.29783 3.31858 3.32893 3.39629 3.41451 3.49734 3.51968 3.53701 3.55045 3.60873 3.72232 3.74660 3.76247 3.76703 3.77832 3.95126 3.95635 2-A. 1.03936497e+00 9.62955406e-01 4.14390937e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6418 2.4476 1.0533 3.7522 -113.3158 -97.0905 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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)|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)|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) 0 2-A -1024.682498 0.756185 0. 0.750025 4.872E-9 2.122E-5 2.2389777,3.701116,-5.9400936,-8.7627802,7.8497372,3.8267571 C01 [X(C10H16B1F2N2O4)] -0.6915326 -1.0903158 0.7157351 0.000050852 0.000040662 -0.000051270 0.000032179 -0.000030518 -0.000014966 -0.000029630 0.000024029 -0.000011254 -0.000007281 -0.000003964 0.000000692 -0.000000271 0.000004890 0.000010669 -0.000035323 -0.000018676 0.000038433 -0.000059013 0.000062344 0.000011520 0.000019638 -0.000068142 -0.000004533 -0.000037341 0.000075665 0.000016435 0.000003711 -0.000011690 0.000001732 -0.000001943 -0.000012757 -0.000000196 0.000002378 -0.000009181 0.000000268 0.000060476 -0.000056956 0.000000471 -0.000003693 0.000010496 0.000004606 -0.000003119 0.000004635 0.000001443 -0.000006965 0.000003487 0.000002531 -0.000008846 -0.000004075 0.000004225 0.000000131 0.000030779 -0.000010014 0.000022966 -0.000050081 0.000020418 -0.000007735 -0.000006283 -0.000012260 -0.000005759 -0.000011318 -0.000007098 -0.000000249 0.000005082 0.000008488 0.000007181 0.000003770 0.000002650 0.000006220 -0.000001747 0.000000146 -0.000007166 0.000004489 0.000002848 -0.000001667 0.000002593 -0.000002166 0.000000371 0.000001292 -0.000000941 -0.000000319 0.000001170 -0.000000947 0.000000894 0.000000960 -0.000001074 -0.000004771 0.000007210 -0.000003570 -0.000000917 -0.000000686 0.000002535 0.000001527 -0.000002474 0.000005045 -0.000001504 0.000000641 0.000000892 0.000002441 0.000005971 -0.000006719 0.000012551 -0.000001619 -0.000009039 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHBNNCHHHCHHHHCHC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:2.1469,1.1899,-.4081;.9879,1.0518,1.5343;1.7174,-.0847,1.4167;.2816,1.3514,2.3021;1.7795,-.9419,2.0808;2.6541,1.6554,-1.741;1.2485,1.843,.4393;2.4414,-.0106,.2426;3.2611,-1.0583,-.3051;3.3566,-1.8585,.4401;2.8095,-1.4747,-1.2196;4.2644,-.6831,-.5527;.6559,3.1289,.1715;-.049,3.3669,.9754;1.4294,3.9093,.1093;.1004,3.1127,-.7773;-1.3313,-.6873,-1.9419;-1.0401,-.3401,-.9402;-.1286,.2668,-1.0388;-2.1471,.4761,-.3195;-.7361,-1.5516,-.0877;.2387,-2.2838,-.6353;-3.3429,-.0196,-.6321;-1.292,-1.8419,.9366;-1.9897,1.4448,.3768;-4.4631,.6087,-.0291;-5.3479,.0828,-.4036;-4.4077,.5261,1.0656;-4.5084,1.673,-.3012;.6157,-3.4527,.0723;1.4197,-3.9178,-.5087;.9724,-3.1997,1.0817;-.2336,-4.1441,.1684;2.2815,2.8345,-2.2812;3.5177,.9206,-2.4746; Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 99 C1[X(C10H16BF2N2O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHBNNCHHHCHHHHCHC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:2.1469,1.1899,-.4081;.9879,1.0518,1.5343;1.7174,-.0847,1.4167;.2816,1.3514,2.3021;1.7795,-.9419,2.0808;2.6541,1.6554,-1.741;1.2485,1.843,.4393;2.4414,-.0106,.2426;3.2611,-1.0583,-.3051;3.3566,-1.8585,.4401;2.8095,-1.4747,-1.2196;4.2644,-.6831,-.5527;.6559,3.1289,.1715;-.049,3.3669,.9754;1.4294,3.9093,.1093;.1004,3.1127,-.7773;-1.3313,-.6873,-1.9419;-1.0401,-.3401,-.9402;-.1286,.2668,-1.0388;-2.1471,.4761,-.3195;-.7361,-1.5516,-.0877;.2387,-2.2838,-.6353;-3.3429,-.0196,-.6321;-1.292,-1.8419,.9366;-1.9897,1.4448,.3768;-4.4631,.6087,-.0291;-5.3479,.0828,-.4036;-4.4077,.5261,1.0656;-4.5084,1.673,-.3012;.6157,-3.4527,.0723;1.4197,-3.9178,-.5087;.9724,-3.1997,1.0817;-.2336,-4.1441,.1684;2.2815,2.8345,-2.2812;3.5177,.9206,-2.4746; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 1 1 11 14 14 12 1 1 1 12 1 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 19 19 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 18.9984032 18.9984032 0 0 0 1 1 3 2 2 0 1 1 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "B_2COOMe_add1.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 5 6 6 7 7 8 9 9 9 13 13 13 17 18 18 18 20 20 21 21 22 23 26 26 26 30 30 30 6 7 8 19 3 4 7 5 8 32 34 35 13 19 9 10 11 12 14 15 16 18 19 20 21 23 25 22 24 30 26 27 28 29 31 32 33 1.5002 1.397 1.3969 2.5352 1.3557 1.0854 1.3759 1.0861 1.3813 2.5975 1.3494 1.3506 1.441 2.5624 1.4386 1.0976 1.1017 1.0994 1.0953 1.1006 1.0995 1.0994 1.0996 1.5089 1.5123 1.3317 1.2033 1.3365 1.2011 1.4175 1.4189 1.0953 1.0993 1.0994 1.0956 1.1 1.0994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 6 6 7 8 3 3 4 2 2 5 3 1 1 34 1 1 2 2 13 1 1 3 8 8 8 10 10 11 7 7 7 14 14 15 17 17 17 19 19 20 1 7 18 18 23 18 18 22 21 20 23 23 23 27 27 28 22 22 22 31 31 32 5 1 1 1 1 1 2 2 2 3 3 3 5 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 18 18 18 18 18 18 19 19 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 32 7 8 19 8 19 4 7 7 5 8 8 32 34 35 35 2 13 13 19 19 3 9 9 10 11 12 11 12 12 14 15 16 15 16 16 19 20 21 20 21 21 18 18 23 25 25 22 24 24 30 26 27 28 29 28 29 29 31 32 33 32 33 33 30 127.6779 127.5372 101.2675 104.7643 89.5559 130.0156 108.1263 121.8364 129.7447 108.1068 122.1483 115.6608 122.2414 122.001 115.7572 109.6148 124.6797 125.6709 90.2009 102.7487 109.3628 124.6553 125.6734 108.7816 110.9644 110.9295 108.8879 108.8022 108.4273 108.799 110.7446 110.7952 109.8597 108.1402 108.4619 108.1894 110.568 108.2951 110.2715 109.0299 110.4237 157.3282 137.1697 111.1521 125.2796 123.5663 110.7642 125.5458 123.6857 116.1803 116.3845 106.2505 110.4943 110.8545 110.19 110.2987 108.7439 106.2943 110.775 110.9007 110.2589 110.2606 108.3569 130.8139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 7 7 8 8 19 19 6 6 8 8 6 6 7 7 19 19 6 8 4 4 7 7 3 3 3 4 4 4 2 8 2 2 5 5 3 1 1 1 2 2 2 19 19 19 2 13 1 1 1 3 3 3 17 17 20 20 21 21 17 17 19 19 21 21 17 17 19 19 20 20 18 25 18 24 21 21 21 20 20 20 22 31 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 22 22 22 23 23 23 30 30 30 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 19 19 3 3 3 3 7 7 7 7 7 7 5 5 8 8 8 8 32 13 13 13 13 13 13 13 13 13 19 19 9 9 9 9 9 9 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 23 23 22 22 30 30 30 26 26 26 32 32 32 34 35 34 35 34 35 2 13 2 13 3 9 3 9 3 9 18 18 5 8 5 8 1 13 19 1 13 19 32 32 1 9 1 9 30 14 15 16 14 15 16 14 15 16 18 18 10 11 12 10 11 12 1 7 1 7 1 7 23 25 23 25 23 25 22 24 22 24 22 24 26 26 30 30 31 32 33 27 28 29 5 5 5 0.8702 -179.3554 178.9643 -1.2613 80.7363 -99.4893 176.8958 -1.0636 -1.5413 -179.5008 -176.9072 -2.9867 1.5329 175.4534 -72.9936 100.9268 158.1873 29.8912 -1.8838 178.2894 179.8207 -0.0061 0.9929 178.9273 73.0153 -177.4706 0.4639 -105.4481 117.3105 -62.884 -0.9814 -174.8249 179.1759 5.3323 3.2313 176.7547 -62.4034 57.9987 -0.8791 119.9629 -119.6351 98.7246 -140.4335 -20.0315 36.222 -90.5523 177.4864 -62.7474 57.8471 -9.5788 110.1874 -129.2181 -142.7037 168.6536 96.2605 47.6177 -25.1322 -73.7749 37.1482 -143.3483 156.7534 -23.7431 -82.6866 96.8169 58.4536 -120.8069 -59.0511 121.6884 179.649 0.3885 175.743 -3.7705 -179.9452 -0.6683 -179.5899 -59.8058 60.5542 179.4652 -61.0143 59.6156 -17.7585 99.6217 -139.6219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00061 0.00120 0.00159 0.00181 0.00228 0.00251 0.00253 0.00324 0.00395 0.00439 0.00627 0.00756 0.00809 0.00837 0.00913 0.01181 0.01548 0.01658 0.02087 0.02378 0.03148 0.03442 0.03831 0.04254 0.04308 0.04702 0.04835 0.05094 0.05177 0.06048 0.06201 0.06424 0.06850 0.07470 0.08206 0.08426 0.09418 0.10443 0.10607 0.11566 0.12625 0.13186 0.13362 0.13410 0.13520 0.13860 0.15434 0.16201 0.17872 0.17931 0.18155 0.18560 0.18786 0.18981 0.19113 0.20103 0.20863 0.22154 0.22532 0.23552 0.24265 0.25696 0.25920 0.27217 0.29963 0.32571 0.33623 0.33867 0.33979 0.34154 0.34238 0.34341 0.34654 0.34692 0.34838 0.35050 0.35183 0.35268 0.35481 0.35685 0.35903 0.36629 0.37203 0.37642 0.38374 0.38487 0.38857 0.40118 0.40538 0.41331 0.43172 0.43871 0.45753 0.46384 0.50321 0.54462 0.93889 0.94743 Angle between quadratic step and forces= 75.48 degrees. 1 2 3 0.00549613 0.00004388 0.00000000 0.00001686 0.00000349 0.00000349 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.83503 2.63995 2.63975 4.79093 2.56184 2.05105 2.60009 2.05243 2.61035 4.90863 2.54994 2.55217 2.72303 4.84217 2.71854 2.07425 2.08183 2.07747 2.06987 2.07981 2.07785 2.07758 2.07785 2.85138 2.85777 2.51649 2.27400 2.52560 2.26966 2.67866 2.68130 2.06986 2.07736 2.07755 2.07037 2.07869 2.07756 2.22840 2.22594 1.76745 1.82848 1.56304 2.26920 1.88716 2.12645 2.26447 1.88682 2.13189 2.01866 2.13351 2.12932 2.02034 1.91314 2.17607 2.19337 1.57430 1.79330 1.90874 2.17565 2.19342 1.89860 1.93669 1.93608 1.90045 1.89896 1.89241 1.89890 1.93286 1.93374 1.91741 1.88740 1.89302 1.88826 1.92978 1.89011 1.92460 1.90293 1.92726 2.74590 2.39406 1.93997 2.18654 2.15664 1.93320 2.19119 2.15872 2.02773 2.03129 1.85442 1.92849 1.93478 1.92318 1.92508 1.89794 1.85518 1.93339 1.93558 1.92438 1.92441 1.89119 2.28313 0.01519 -3.13034 3.12352 -0.02201 1.40911 -1.73642 3.08741 -0.01856 -0.02690 -3.13288 -3.08761 -0.05213 0.02675 3.06224 -1.27398 1.76151 2.76089 0.52170 -0.03288 3.11174 3.13846 -0.00011 0.01733 3.12287 1.27436 -3.09745 0.00810 -1.84042 2.04745 -1.09753 -0.01713 -3.05127 3.12721 0.09307 0.05640 3.08495 -1.08914 1.01227 -0.01534 2.09375 -2.08803 1.72307 -2.45103 -0.34962 0.63219 -1.58044 3.09772 -1.09515 1.00962 -0.16718 1.92313 -2.25528 -2.49065 2.94356 1.68006 0.83109 -0.43864 -1.28761 0.64836 -2.50190 2.73586 -0.41440 -1.44315 1.68977 1.02021 -2.10848 -1.03064 2.12386 3.13547 0.00678 3.06729 -0.06581 -3.14064 -0.01166 -3.13444 -1.04381 1.05687 3.13226 -1.06490 1.04049 -0.30994 1.73873 -2.43686 -0.00003 0.00001 0.00002 -0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00005 0.00001 -0.00006 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00007 0.00014 -0.00409 -0.00006 0.00002 -0.00007 0.00000 -0.00000 -0.00404 0.00000 0.00003 -0.00018 0.00289 -0.00014 0.00004 0.00004 -0.00003 0.00006 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00004 0.00001 -0.00001 0.00006 -0.00002 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00011 0.00012 0.00173 -0.00002 -0.00505 -0.00010 0.00007 0.00004 -0.00008 0.00002 0.00006 0.00600 -0.00003 0.00010 -0.00006 -0.00002 -0.00005 0.00008 -0.00325 0.00532 -0.00004 0.00003 -0.00004 0.00004 0.00023 -0.00001 -0.00024 -0.00011 0.00007 0.00004 0.00006 0.00001 -0.00018 -0.00000 0.00007 0.00010 -0.00013 0.00002 0.00018 -0.00041 0.00023 0.00511 0.00072 -0.00010 0.00012 -0.00003 -0.00017 0.00021 -0.00004 0.00011 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00009 0.00001 -0.00002 -0.00004 -0.00004 -0.00392 0.00035 0.00013 -0.00031 -0.00053 0.00482 0.00460 -0.00047 -0.00074 0.00007 -0.00020 0.00049 -0.00000 -0.00005 -0.00054 -0.00127 -0.00176 0.00929 0.01016 -0.00038 0.00008 -0.00042 0.00004 -0.00007 0.00020 -0.00403 -0.00010 0.00017 -0.00406 -0.00219 -0.00270 0.00001 0.00050 0.00042 0.00092 0.00583 0.00015 -0.00001 0.00012 -0.00017 -0.00033 -0.00019 -0.00022 -0.00038 -0.00025 0.00773 0.00765 -0.00166 -0.00179 -0.00155 -0.00224 -0.00236 -0.00212 -0.00640 -0.00476 -0.00641 -0.00477 -0.00654 -0.00490 0.00104 0.00106 0.00119 0.00121 0.00095 0.00097 -0.00033 -0.00075 -0.00023 -0.00065 -0.00034 -0.00076 0.00007 0.00005 -0.00041 0.00001 -0.00027 -0.00025 -0.00023 -0.00017 -0.00018 -0.00018 -0.00246 -0.00242 -0.00251 -0.00009 0.00009 0.00014 -0.00409 -0.00006 0.00002 -0.00007 0.00000 -0.00001 -0.00404 0.00000 0.00003 -0.00018 0.00288 -0.00014 0.00004 0.00004 -0.00003 0.00006 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 -0.00004 0.00001 -0.00001 0.00006 -0.00002 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00011 0.00012 0.00174 -0.00002 -0.00505 -0.00010 0.00007 0.00004 -0.00008 0.00002 0.00005 0.00599 -0.00003 0.00010 -0.00006 -0.00003 -0.00005 0.00008 -0.00325 0.00532 -0.00004 0.00003 -0.00004 0.00004 0.00023 -0.00001 -0.00024 -0.00011 0.00007 0.00004 0.00006 0.00001 -0.00018 -0.00000 0.00007 0.00010 -0.00013 0.00002 0.00018 -0.00041 0.00023 0.00512 0.00075 -0.00010 0.00012 -0.00003 -0.00017 0.00021 -0.00004 0.00011 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00009 0.00001 -0.00002 -0.00004 -0.00004 -0.00393 0.00035 0.00013 -0.00031 -0.00053 0.00482 0.00460 -0.00047 -0.00074 0.00007 -0.00020 0.00049 -0.00000 -0.00005 -0.00055 -0.00126 -0.00176 0.00929 0.01016 -0.00038 0.00008 -0.00042 0.00004 -0.00007 0.00020 -0.00403 -0.00010 0.00017 -0.00406 -0.00218 -0.00269 0.00001 0.00050 0.00042 0.00092 0.00584 0.00015 -0.00001 0.00012 -0.00017 -0.00033 -0.00019 -0.00022 -0.00038 -0.00025 0.00772 0.00764 -0.00166 -0.00179 -0.00155 -0.00224 -0.00236 -0.00212 -0.00640 -0.00475 -0.00642 -0.00476 -0.00655 -0.00489 0.00104 0.00106 0.00119 0.00122 0.00095 0.00097 -0.00033 -0.00076 -0.00023 -0.00066 -0.00034 -0.00076 0.00007 0.00005 -0.00041 0.00000 -0.00028 -0.00026 -0.00024 -0.00017 -0.00018 -0.00018 -0.00246 -0.00242 -0.00251 2.83493 2.64004 2.63988 4.78683 2.56178 2.05107 2.60002 2.05243 2.61035 4.90459 2.54994 2.55220 2.72285 4.84505 2.71840 2.07429 2.08187 2.07744 2.06992 2.07982 2.07782 2.07758 2.07785 2.85138 2.85773 2.51650 2.27400 2.52566 2.26964 2.67862 2.68130 2.06986 2.07736 2.07754 2.07037 2.07871 2.07756 2.22829 2.22606 1.76919 1.82846 1.55799 2.26910 1.88723 2.12648 2.26440 1.88684 2.13194 2.02465 2.13348 2.12941 2.02028 1.91311 2.17602 2.19345 1.57106 1.79862 1.90870 2.17568 2.19337 1.89864 1.93693 1.93608 1.90021 1.89885 1.89248 1.89894 1.93292 1.93375 1.91723 1.88740 1.89308 1.88836 1.92965 1.89013 1.92478 1.90252 1.92749 2.75102 2.39481 1.93987 2.18666 2.15661 1.93303 2.19140 2.15868 2.02784 2.03130 1.85442 1.92849 1.93477 1.92317 1.92509 1.89794 1.85518 1.93348 1.93560 1.92436 1.92437 1.89115 2.27921 0.01554 -3.13021 3.12321 -0.02254 1.41393 -1.73182 3.08695 -0.01930 -0.02683 -3.13308 -3.08712 -0.05213 0.02671 3.06169 -1.27524 1.75975 2.77018 0.53186 -0.03326 3.11181 3.13805 -0.00007 0.01726 3.12307 1.27033 -3.09755 0.00827 -1.84447 2.04527 -1.10023 -0.01712 -3.05077 3.12763 0.09399 0.06224 3.08510 -1.08916 1.01239 -0.01551 2.09342 -2.08822 1.72285 -2.45141 -0.34986 0.63991 -1.57279 3.09606 -1.09694 1.00807 -0.16942 1.92077 -2.25741 -2.49705 2.93881 1.67365 0.82633 -0.44519 -1.29251 0.64940 -2.50084 2.73706 -0.41318 -1.44221 1.69074 1.01988 -2.10923 -1.03087 2.12321 3.13513 0.00602 3.06737 -0.06576 -3.14105 -0.01166 -3.13471 -1.04407 1.05663 3.13209 -1.06508 1.04031 -0.31240 1.73630 -2.43937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.017734 0.005523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.618038e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 365 A 346 A 346 587 365 73 72 1578.1412657904 35 35 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290157654 0.000000 2.266105 0.000000 2.266917 1.355669 0.000000 3.293959 1.085367 2.215416 0.000000 3.297572 2.213649 1.086097 2.748110 0.000000 1.500231 3.724020 3.725138 4.697597 4.702897 0.000000 1.397001 1.375906 2.211691 2.155603 3.276045 2.600832 0.000000 1.396894 2.215836 1.381340 3.280419 2.164331 2.599169 2.213043 0.000000 2.511231 3.606040 2.509055 4.634812 2.810920 3.129604 3.608615 1.438591 0.000000 3.387513 3.908673 2.605112 4.819311 2.453375 4.195035 4.259690 2.071513 1.097644 0.000000 2.863146 4.157612 3.174089 5.174901 3.498224 3.177049 4.024415 2.101730 1.101659 1.789238 0.000000 2.830690 4.254540 3.274686 5.305806 3.630006 3.077957 4.057173 2.099527 1.099352 1.786404 1.785468 0.000000 2.513718 2.506345 3.606231 2.799767 4.634588 3.133945 1.440966 3.612423 4.954466 5.678005 5.269382 5.298786 0.000000 3.387546 2.597576 3.902467 2.435501 4.809539 4.196987 2.072041 4.259918 5.672658 6.260149 6.035776 6.110917 1.095327 0.000000 2.859683 3.223541 4.212484 3.559309 5.248249 3.162796 2.100272 4.050646 5.310728 6.090230 5.714735 5.437439 1.100588 1.797246 0.000000 2.832277 3.221564 4.201459 3.552082 5.237190 3.094170 2.100098 4.034331 5.254557 6.066116 5.345984 5.638940 1.099549 1.777270 1.785146 0.000000 4.239572 4.526253 4.575815 4.976849 5.091569 4.627300 4.327610 4.411747 4.889468 5.387222 4.276462 5.765525 4.793587 5.156679 5.740850 4.224469 0.000000 3.575046 3.489040 3.636538 3.888520 4.176000 4.274417 3.450683 3.691729 4.406781 4.852004 4.023080 5.329675 4.018242 4.288809 5.025690 3.639973 1.099409 0.000000 2.535248 2.912657 3.092068 3.536389 3.851456 3.188180 2.562367 2.885116 3.712688 4.341711 3.420222 4.520676 3.204949 3.697836 4.124701 2.867067 1.781130 1.099551 0.000000 4.353729 3.687244 4.273557 3.679298 4.815620 5.144136 3.738228 4.648323 5.621624 6.026396 5.402166 6.519537 3.890322 3.799371 4.976103 3.494585 2.156626 1.508886 2.152999 0.000000 3.991205 3.518597 3.230260 3.895400 3.376714 4.950930 3.967374 3.546873 4.033381 4.137968 3.722704 5.096565 4.889957 5.078787 5.877901 4.788649 2.130603 1.512267 2.140169 2.481175 0.000000 3.969788 4.049056 3.351631 4.673869 3.398850 4.751229 4.382403 3.284865 3.278112 3.325503 2.757768 4.333027 5.488372 5.882848 6.350349 5.400165 2.592455 2.346534 2.608307 3.661773 1.336489 0.000000 5.625822 4.959451 5.459695 4.860607 5.869327 6.324430 5.069329 5.850038 6.693133 7.029494 6.349352 7.636508 5.152498 4.990142 6.225751 4.657050 2.491541 2.345250 3.252537 1.331669 3.072256 4.237231 0.000000 4.777617 3.732081 3.517769 3.812866 3.398998 5.913754 4.503387 4.215880 4.784006 4.675060 4.648302 5.868053 5.393355 5.355217 6.416153 5.424431 3.101713 2.416880 3.114890 2.771689 1.201050 2.238151 3.160346 0.000000 4.218063 3.218679 4.142883 2.978903 4.775625 5.108236 3.263220 4.665915 5.856717 6.284757 5.839901 6.671216 3.142800 2.796231 4.223206 2.912433 3.218047 2.412920 2.618290 1.203349 3.281115 4.460107 2.234592 3.406247 0.000000 6.646251 5.688000 6.385140 5.338350 6.769496 7.394591 5.862220 6.937537 7.906834 8.213069 7.658238 8.838054 5.709204 5.300989 6.755310 5.258784 3.891834 3.667005 4.463662 2.337930 4.308240 5.553442 1.418883 4.122379 2.642261 0.000000 7.576060 6.695969 7.297950 6.373467 7.617198 8.263955 6.879081 7.816603 8.684818 8.958124 8.344732 9.643845 6.756803 6.384745 7.799789 6.245285 4.369450 4.361576 5.261022 3.225995 4.903013 6.071561 2.020586 4.685158 3.706980 1.095322 0.000000 6.750857 5.441274 6.165460 4.919237 6.439436 7.682488 5.841168 6.919176 7.949774 8.146212 7.830267 8.904212 5.763088 5.203464 6.814099 5.514462 4.470071 4.014215 4.775607 2.651704 4.373481 5.690093 2.076983 3.915517 2.676763 1.099291 1.799807 0.000000 6.673608 5.827836 6.693393 5.461171 7.214502 7.305753 5.806852 7.171454 8.235560 8.653225 8.018899 9.087093 5.386339 4.938124 6.358218 4.851823 4.284427 4.060720 4.658749 2.647380 4.967247 6.188865 2.081472 4.922557 2.618339 1.099390 1.801079 1.787122 0.000000 4.912076 4.750388 3.789995 5.306865 3.419390 5.791017 5.346008 3.900012 3.587992 3.192048 3.224027 4.623170 6.582440 6.911187 7.406923 6.640184 3.936439 3.668137 3.952627 4.818921 2.338187 1.417485 5.287050 2.642167 5.555739 6.503818 6.949135 6.484720 7.257283 0.000000 5.160189 5.390495 4.299787 6.079521 3.961152 5.839834 5.840855 4.107895 3.407228 2.982056 2.899311 4.307816 7.120565 7.578088 7.851516 7.158334 4.478722 4.363177 4.493286 5.662558 3.228595 2.020155 6.155809 3.708341 6.416079 7.438226 7.862336 7.495679 8.151223 1.095592 0.000000 4.781940 4.275546 3.220276 4.762280 2.597536 5.862394 5.090980 3.610023 3.427380 2.809762 3.412702 4.454354 6.401527 6.646444 7.189751 6.637981 4.556463 4.039253 4.210138 5.020564 2.646239 2.079750 5.627768 2.644283 5.553571 6.729234 7.275075 6.544220 7.462857 1.099993 1.801361 0.000000 5.869436 5.509524 4.673652 5.917645 4.238355 6.754205 6.173812 4.924136 4.686113 4.264688 4.279391 5.721037 7.327173 7.556499 8.223539 7.325805 4.196198 4.043498 4.574340 5.024513 2.653130 2.080827 5.226850 2.647710 5.861991 6.365273 6.659521 6.327566 7.234099 1.099399 1.800891 1.783364 0.000000 2.496284 4.405625 4.744951 5.215864 5.791387 1.349369 3.074233 3.806543 4.474155 5.530389 4.469304 4.392371 2.957207 4.039807 2.756006 2.663915 5.056685 4.786372 3.734273 5.387189 5.758027 5.751403 6.519061 6.707653 5.219114 7.450825 8.324907 7.827798 7.167396 6.916808 7.034085 7.030913 7.811975 0.000000 2.494418 4.742201 4.403830 5.785691 5.219351 1.350550 3.806643 3.067360 2.947578 4.030450 2.795286 2.612068 4.479786 5.532480 4.468760 4.400502 5.136285 4.971636 3.972902 6.077073 5.468393 4.939892 7.165567 6.511563 6.223855 8.352834 9.142677 8.689046 8.349074 5.833810 5.628179 6.008474 6.834365 2.286625 0.000000 C10H16BF2N2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHBNNCHHHCHHHHCHC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:-1.9956,-.4973,.288;-.5036,-.4083,1.9913;-.9643,.8508,1.7906;.2429,-.7755,2.6884;-.7084,1.7737,2.3028;-2.8282,-.9867,-.86;-1.1314,-1.2418,1.0945;-1.8864,.8118,.7629;-2.5314,1.9533,.1708;-2.3058,2.8404,.7765;-2.1702,2.1214,-.8563;-3.6215,1.815,.1375;-.9054,-2.659,.9643;-.1396,-2.9621,1.6864;-1.8344,-3.2202,1.1468;-.542,-2.9054,-.0438;1.4817,.2285,-2.0261;1.3055,.0974,-.9489;.2773,-.2672,-.8111;2.2912,-.8852,-.3661;1.4446,1.4454,-.2777;.5795,2.3235,-.7942;3.4915,-.7517,-.9271;2.228,1.7149,.5919;2.0462,-1.6852,.4987;4.5295,-1.5597,-.3952;5.4279,-1.3266,-.9768;4.6935,-1.326,.6664;4.2814,-2.6267,-.4879;.6129,3.6305,-.2465;-.1557,4.205,-.7752;.3968,3.6073,.8318;1.6003,4.0915,-.392;-2.8378,-2.2809,-1.242;-3.62,-.158,-1.5743; 0.4672777 0.2808296 0.2182372 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= 365 365 365 365 365 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -1024.68249797291 -1024.68249797 1 0.7562 1.015684675449e+03 -5.556651104931e+03 1.938171681485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572588416 LenY= 1572454750 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. 0.7562 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10599 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.97D-14 1.00D-09 XBig12= 1.22D+02 3.11D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.97D-14 1.00D-09 XBig12= 1.66D+01 6.14D-01. 105 vectors produced by pass 2 Test12= 3.97D-14 1.00D-09 XBig12= 4.06D-01 1.24D-01. 105 vectors produced by pass 3 Test12= 3.97D-14 1.00D-09 XBig12= 6.60D-03 1.99D-02. 105 vectors produced by pass 4 Test12= 3.97D-14 1.00D-09 XBig12= 7.64D-05 1.11D-03. 105 vectors produced by pass 5 Test12= 3.97D-14 1.00D-09 XBig12= 6.86D-07 8.27D-05. 104 vectors produced by pass 6 Test12= 3.97D-14 1.00D-09 XBig12= 6.23D-09 9.02D-06. 54 vectors produced by pass 7 Test12= 3.97D-14 1.00D-09 XBig12= 5.36D-11 7.36D-07. 8 vectors produced by pass 8 Test12= 3.97D-14 1.00D-09 XBig12= 4.16D-13 5.34D-08. 3 vectors produced by pass 9 Test12= 3.97D-14 1.00D-09 XBig12= 3.68D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 799 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.740 -6.633 154.051 14.308 1.432 122.717 146.115 -3.478 160.064 19.309 -0.444 147.524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H B N N C H H H C H H H H C H C C O O O O C H H H C H H H F F 13 13 13 1 1 11 14 14 13 1 1 1 13 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 19 19 0.00132 -0.00888 -0.00337 -0.00040 -0.00082 0.01401 0.07353 0.07695 -0.01114 0.00012 0.00482 0.00381 -0.01111 0.00009 0.00417 0.00415 -0.00004 0.00424 -0.00009 0.00009 -0.00007 -0.00006 0.00060 0.00170 -0.00049 0.00003 -0.00000 -0.00000 -0.00000 0.00015 0.00000 -0.00000 0.00000 0.02117 0.02105 1.48567 -9.98102 -3.79192 -1.77753 -3.64756 20.10114 23.75763 24.86279 -12.52015 0.52960 21.55391 17.00884 -12.49137 0.40697 18.61829 18.55242 -0.18008 4.76687 -0.40792 0.10166 -0.08356 0.03749 -0.36132 -1.02964 0.29677 0.03857 -0.00068 -0.00428 -0.00003 0.17078 0.01673 -0.01248 0.01017 89.06926 88.57367 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Gaussian 16 9-May-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C10H16BF2N2O4)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHBNNCHHHCHHHHCHC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:2.1469,1.1899,-.4081;.9879,1.0518,1.5343;1.7174,-.0847,1.4167;.2816,1.3514,2.3021;1.7795,-.9419,2.0808;2.6541,1.6554,-1.741;1.2485,1.843,.4393;2.4414,-.0106,.2426;3.2611,-1.0583,-.3051;3.3566,-1.8585,.4401;2.8095,-1.4747,-1.2196;4.2644,-.6831,-.5527;.6559,3.1289,.1715;-.049,3.3669,.9754;1.4294,3.9093,.1093;.1004,3.1127,-.7773;-1.3313,-.6873,-1.9419;-1.0401,-.3401,-.9402;-.1286,.2668,-1.0388;-2.1471,.4761,-.3195;-.7361,-1.5516,-.0877;.2387,-2.2838,-.6353;-3.3429,-.0196,-.6321;-1.292,-1.8419,.9366;-1.9897,1.4448,.3768;-4.4631,.6087,-.0291;-5.3479,.0828,-.4036;-4.4077,.5261,1.0656;-4.5084,1.673,-.3012;.6157,-3.4527,.0723;1.4197,-3.9178,-.5087;.9724,-3.1997,1.0817;-.2336,-4.1441,.1684;2.2815,2.8345,-2.2812;3.5177,.9206,-2.4746; chk=B_2COOMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 1 1 11 14 14 12 1 1 1 12 1 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 19 19 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 18.9984032 18.9984032 0 0 0 1 1 3 2 2 0 1 1 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "B_2COOMe_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 924 A 813 A 813 1241 924 73 72 1578.1412657904 35 35 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290157654 0.000000 2.266105 0.000000 2.266917 1.355669 0.000000 3.293959 1.085367 2.215416 0.000000 3.297572 2.213649 1.086097 2.748110 0.000000 1.500231 3.724020 3.725138 4.697597 4.702897 0.000000 1.397001 1.375906 2.211691 2.155603 3.276045 2.600832 0.000000 1.396894 2.215836 1.381340 3.280419 2.164331 2.599169 2.213043 0.000000 2.511231 3.606040 2.509055 4.634812 2.810920 3.129604 3.608615 1.438591 0.000000 3.387513 3.908673 2.605112 4.819311 2.453375 4.195035 4.259690 2.071513 1.097644 0.000000 2.863146 4.157612 3.174089 5.174901 3.498224 3.177049 4.024415 2.101730 1.101659 1.789238 0.000000 2.830690 4.254540 3.274686 5.305806 3.630006 3.077957 4.057173 2.099527 1.099352 1.786404 1.785468 0.000000 2.513718 2.506345 3.606231 2.799767 4.634588 3.133945 1.440966 3.612423 4.954466 5.678005 5.269382 5.298786 0.000000 3.387546 2.597576 3.902467 2.435501 4.809539 4.196987 2.072041 4.259918 5.672658 6.260149 6.035776 6.110917 1.095327 0.000000 2.859683 3.223541 4.212484 3.559309 5.248249 3.162796 2.100272 4.050646 5.310728 6.090230 5.714735 5.437439 1.100588 1.797246 0.000000 2.832277 3.221564 4.201459 3.552082 5.237190 3.094170 2.100098 4.034331 5.254557 6.066116 5.345984 5.638940 1.099549 1.777270 1.785146 0.000000 4.239572 4.526253 4.575815 4.976849 5.091569 4.627300 4.327610 4.411747 4.889468 5.387222 4.276462 5.765525 4.793587 5.156679 5.740850 4.224469 0.000000 3.575046 3.489040 3.636538 3.888520 4.176000 4.274417 3.450683 3.691729 4.406781 4.852004 4.023080 5.329675 4.018242 4.288809 5.025690 3.639973 1.099409 0.000000 2.535248 2.912657 3.092068 3.536389 3.851456 3.188180 2.562367 2.885116 3.712688 4.341711 3.420222 4.520676 3.204949 3.697836 4.124701 2.867067 1.781130 1.099551 0.000000 4.353729 3.687244 4.273557 3.679298 4.815620 5.144136 3.738228 4.648323 5.621624 6.026396 5.402166 6.519537 3.890322 3.799371 4.976103 3.494585 2.156626 1.508886 2.152999 0.000000 3.991205 3.518597 3.230260 3.895400 3.376714 4.950930 3.967374 3.546873 4.033381 4.137968 3.722704 5.096565 4.889957 5.078787 5.877901 4.788649 2.130603 1.512267 2.140169 2.481175 0.000000 3.969788 4.049056 3.351631 4.673869 3.398850 4.751229 4.382403 3.284865 3.278112 3.325503 2.757768 4.333027 5.488372 5.882848 6.350349 5.400165 2.592455 2.346534 2.608307 3.661773 1.336489 0.000000 5.625822 4.959451 5.459695 4.860607 5.869327 6.324430 5.069329 5.850038 6.693133 7.029494 6.349352 7.636508 5.152498 4.990142 6.225751 4.657050 2.491541 2.345250 3.252537 1.331669 3.072256 4.237231 0.000000 4.777617 3.732081 3.517769 3.812866 3.398998 5.913754 4.503387 4.215880 4.784006 4.675060 4.648302 5.868053 5.393355 5.355217 6.416153 5.424431 3.101713 2.416880 3.114890 2.771689 1.201050 2.238151 3.160346 0.000000 4.218063 3.218679 4.142883 2.978903 4.775625 5.108236 3.263220 4.665915 5.856717 6.284757 5.839901 6.671216 3.142800 2.796231 4.223206 2.912433 3.218047 2.412920 2.618290 1.203349 3.281115 4.460107 2.234592 3.406247 0.000000 6.646251 5.688000 6.385140 5.338350 6.769496 7.394591 5.862220 6.937537 7.906834 8.213069 7.658238 8.838054 5.709204 5.300989 6.755310 5.258784 3.891834 3.667005 4.463662 2.337930 4.308240 5.553442 1.418883 4.122379 2.642261 0.000000 7.576060 6.695969 7.297950 6.373467 7.617198 8.263955 6.879081 7.816603 8.684818 8.958124 8.344732 9.643845 6.756803 6.384745 7.799789 6.245285 4.369450 4.361576 5.261022 3.225995 4.903013 6.071561 2.020586 4.685158 3.706980 1.095322 0.000000 6.750857 5.441274 6.165460 4.919237 6.439436 7.682488 5.841168 6.919176 7.949774 8.146212 7.830267 8.904212 5.763088 5.203464 6.814099 5.514462 4.470071 4.014215 4.775607 2.651704 4.373481 5.690093 2.076983 3.915517 2.676763 1.099291 1.799807 0.000000 6.673608 5.827836 6.693393 5.461171 7.214502 7.305753 5.806852 7.171454 8.235560 8.653225 8.018899 9.087093 5.386339 4.938124 6.358218 4.851823 4.284427 4.060720 4.658749 2.647380 4.967247 6.188865 2.081472 4.922557 2.618339 1.099390 1.801079 1.787122 0.000000 4.912076 4.750388 3.789995 5.306865 3.419390 5.791017 5.346008 3.900012 3.587992 3.192048 3.224027 4.623170 6.582440 6.911187 7.406923 6.640184 3.936439 3.668137 3.952627 4.818921 2.338187 1.417485 5.287050 2.642167 5.555739 6.503818 6.949135 6.484720 7.257283 0.000000 5.160189 5.390495 4.299787 6.079521 3.961152 5.839834 5.840855 4.107895 3.407228 2.982056 2.899311 4.307816 7.120565 7.578088 7.851516 7.158334 4.478722 4.363177 4.493286 5.662558 3.228595 2.020155 6.155809 3.708341 6.416079 7.438226 7.862336 7.495679 8.151223 1.095592 0.000000 4.781940 4.275546 3.220276 4.762280 2.597536 5.862394 5.090980 3.610023 3.427380 2.809762 3.412702 4.454354 6.401527 6.646444 7.189751 6.637981 4.556463 4.039253 4.210138 5.020564 2.646239 2.079750 5.627768 2.644283 5.553571 6.729234 7.275075 6.544220 7.462857 1.099993 1.801361 0.000000 5.869436 5.509524 4.673652 5.917645 4.238355 6.754205 6.173812 4.924136 4.686113 4.264688 4.279391 5.721037 7.327173 7.556499 8.223539 7.325805 4.196198 4.043498 4.574340 5.024513 2.653130 2.080827 5.226850 2.647710 5.861991 6.365273 6.659521 6.327566 7.234099 1.099399 1.800891 1.783364 0.000000 2.496284 4.405625 4.744951 5.215864 5.791387 1.349369 3.074233 3.806543 4.474155 5.530389 4.469304 4.392371 2.957207 4.039807 2.756006 2.663915 5.056685 4.786372 3.734273 5.387189 5.758027 5.751403 6.519061 6.707653 5.219114 7.450825 8.324907 7.827798 7.167396 6.916808 7.034085 7.030913 7.811975 0.000000 2.494418 4.742201 4.403830 5.785691 5.219351 1.350550 3.806643 3.067360 2.947578 4.030450 2.795286 2.612068 4.479786 5.532480 4.468760 4.400502 5.136285 4.971636 3.972902 6.077073 5.468393 4.939892 7.165567 6.511563 6.223855 8.352834 9.142677 8.689046 8.349074 5.833810 5.628179 6.008474 6.834365 2.286625 0.000000 C10H16BF2N2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9258064 AuxInfo=1/0/N:9,13,3,2,1,6,34,35,8,7;26,30,18,20,21,25,24,23,22/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHBNNCHHHCHHHHCHC3C3OOO1O1CHHHCHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s18;s18;s21;s20;s21;s20;s23;s26;s26;s26;s22;s30;s30;s30;s6;s6;/rC:-1.9956,-.4973,.288;-.5036,-.4083,1.9913;-.9643,.8508,1.7906;.2429,-.7755,2.6884;-.7084,1.7737,2.3028;-2.8282,-.9867,-.86;-1.1314,-1.2418,1.0945;-1.8864,.8118,.7629;-2.5314,1.9533,.1708;-2.3058,2.8404,.7765;-2.1702,2.1214,-.8563;-3.6215,1.815,.1375;-.9054,-2.659,.9643;-.1396,-2.9621,1.6864;-1.8344,-3.2202,1.1468;-.542,-2.9054,-.0438;1.4817,.2285,-2.0261;1.3055,.0974,-.9489;.2773,-.2672,-.8111;2.2912,-.8852,-.3661;1.4446,1.4454,-.2777;.5795,2.3235,-.7942;3.4915,-.7517,-.9271;2.228,1.7149,.5919;2.0462,-1.6852,.4987;4.5295,-1.5597,-.3952;5.4279,-1.3266,-.9768;4.6935,-1.326,.6664;4.2814,-2.6267,-.4879;.6129,3.6305,-.2465;-.1557,4.205,-.7752;.3968,3.6073,.8318;1.6003,4.0915,-.392;-2.8378,-2.2809,-1.242;-3.62,-.158,-1.5743; 0.4672777 0.2808296 0.2182372 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= 919 919 919 919 919 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -1025.31949879323 -1025.44767468029 -0.128175887063 -1025.84284205837 -0.395167378078 -1025.84433305958 -0.001491001206 -1025.84438747083 -0.000054411252 -1025.84440496905 -0.000017498218 -1025.84440622774 -0.000001258693 -1025.84440662187 -0.000000394135 -1025.84440669604 -0.000000074166 -1025.84440672309 -0.000000027051 -1025.84440672706 -0.000000003970 -1025.84440672762 -0.000000000556 -1025.84440672772 -0.000000000107 -1025.84440672774 -0.000000000015 -1025.84440672775 -0.000000000015 -1025.84440672776 -0.000000000005 -1025.84440673 16 0.7567 1.021165514110e+03 -5.563968927066e+03 1.938846756203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571136642 LenY= 1570281942 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. 0.7567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H B N N C H H H C H H H H C H C C O O O O C H H H C H H H F F 13 13 13 1 1 11 14 14 13 1 1 1 13 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 19 19 -0.02005 -0.00777 -0.00575 -0.00046 -0.00088 -0.00458 0.03295 0.03454 -0.00733 0.00011 0.00482 0.00376 -0.00740 0.00009 0.00415 0.00414 -0.00004 0.00414 -0.00011 0.00007 -0.00005 0.00012 0.00045 0.00199 -0.00041 0.00002 0.00000 -0.00000 -0.00000 0.00015 -0.00000 -0.00000 0.00000 0.01004 0.00989 -22.53732 -8.73832 -6.46251 -2.03489 -3.91707 -6.57557 10.64559 11.15951 -8.23758 0.50032 21.53726 16.78787 -8.31433 0.40824 18.55517 18.49341 -0.17519 4.65516 -0.51201 0.08427 -0.06145 -0.07233 -0.27140 -1.20512 0.24996 0.02292 0.00091 -0.00519 -0.00152 0.16681 -0.00026 -0.00661 0.01237 42.22261 41.62993 -8.04188 -3.11805 -2.30598 -0.72610 -1.39771 -2.34633 3.79861 3.98199 -2.93937 0.17853 7.68503 5.99033 -2.96676 0.14567 6.62094 6.59891 -0.06251 1.66108 -0.18270 0.03007 -0.02193 -0.02581 -0.09684 -0.43002 0.08919 0.00818 0.00032 -0.00185 -0.00054 0.05952 -0.00009 -0.00236 0.00441 15.06608 14.85459 -7.51764 -2.91479 -2.15566 -0.67877 -1.30660 -2.19337 3.55099 3.72241 -2.74776 0.16689 7.18406 5.59983 -2.77336 0.13617 6.18934 6.16874 -0.05844 1.55279 -0.17079 0.02811 -0.02050 -0.02413 -0.09053 -0.40198 0.08338 0.00765 0.00030 -0.00173 -0.00051 0.05564 -0.00009 -0.00220 0.00413 14.08395 13.88625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.106055 0.005557 0.019592 0.001259 -0.002587 0.065673 0.186471 0.218790 -0.003644 -0.003794 -0.004801 0.000299 -0.004229 -0.001085 -0.004662 -0.001672 0.001707 0.006443 0.009317 0.002764 0.002198 0.000631 0.001445 0.002504 0.002492 0.000911 0.000610 0.000897 0.000779 -0.000074 -0.000600 -0.000340 0.000110 0.110590 0.102397 -0.134537 -0.008135 -0.023851 -0.002514 0.003288 -0.085559 -0.273087 -0.289868 0.008207 0.008083 0.006149 0.003624 0.009128 0.003869 0.007934 0.005423 -0.001651 -0.003661 -0.005982 -0.001494 -0.000923 0.000834 -0.000749 -0.000362 -0.001117 -0.000433 -0.000317 -0.000441 -0.000330 0.001176 0.001439 0.001653 0.000536 -0.136630 -0.128872 0.028482 0.002578 0.004259 0.001254 -0.000701 0.019886 0.086615 0.071077 -0.004563 -0.004289 -0.001347 -0.003923 -0.004899 -0.002784 -0.003273 -0.003751 -0.000056 -0.002782 -0.003336 -0.001269 -0.001275 -0.001465 -0.000695 -0.002141 -0.001374 -0.000479 -0.000293 -0.000456 -0.000449 -0.001102 -0.000839 -0.001313 -0.000646 0.026040 0.026475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.057106 0.006467 0.011225 -0.001390 0.003427 0.041054 0.105625 0.091623 -0.005513 -0.002214 -0.001083 -0.006427 -0.004377 -0.004976 -0.000024 -0.005365 0.000798 0.002147 0.002630 -0.000366 0.002340 0.002130 -0.000312 0.003045 -0.000584 -0.000275 -0.000106 -0.000183 -0.000416 0.001555 0.001101 0.001773 0.001006 0.060504 0.060003 -0.210635 -0.005196 -0.028741 0.004716 0.000999 -0.118603 -0.429921 -0.450024 0.003567 -0.000384 0.001591 0.001877 0.002531 0.001629 0.001073 0.000078 -0.002159 -0.002611 -0.003870 -0.000779 -0.001149 -0.000034 -0.000584 -0.000655 0.000971 -0.000144 -0.000172 0.000046 -0.000165 -0.000280 -0.000194 0.000204 -0.000186 -0.197454 -0.203271 -0.046813 -0.001778 -0.003226 -0.001599 0.005377 -0.025091 -0.098214 -0.076127 -0.002530 0.000270 -0.004747 -0.000616 -0.000732 -0.003360 -0.002804 0.002066 -0.000469 -0.000425 -0.000683 0.000009 -0.000580 -0.000547 0.000073 -0.000813 0.000257 0.000020 0.000022 0.000004 0.000066 -0.000449 -0.000654 0.000093 -0.000263 -0.052893 -0.037112 -0.4843 0.7937 -0.3681 0.4379 0.5841 0.6834 0.7575 0.1697 -0.6304 -0.1477 -0.1465 0.2942 -19.815 -19.658 39.474 -7.071 -7.015 14.085 -6.61 -6.557 13.167 1 C 13 -0.3756 0.9265 -0.0229 0.4782 0.2149 0.8515 0.7939 0.3089 -0.5238 -0.0107 -8.0E-4 0.0115 -1.438 -0.106 1.543 -0.513 -0.038 0.551 -0.479 -0.035 0.515 2 C 13 -0.3575 0.9047 -0.2319 0.4988 0.3949 0.7715 0.7895 0.1601 -0.5924 -0.0275 -0.016 0.0434 -3.685 -2.144 5.828 -1.315 -0.765 2.08 -1.229 -0.715 1.944 3 C 13 -0.635 0.2747 0.722 0.355 0.9339 -0.043 0.6861 -0.229 0.6906 -0.0035 -0.003 0.0065 -1.868 -1.584 3.452 -0.667 -0.565 1.232 -0.623 -0.528 1.152 4 H 1 -0.5526 0.5933 -0.5854 0.776 0.11 -0.6211 0.3041 0.7974 0.5212 -0.0052 -0.0029 0.0081 -2.779 -1.548 4.327 -0.992 -0.552 1.544 -0.927 -0.516 1.443 5 H 1 -0.3445 0.9266 -0.151 0.549 0.3293 0.7682 0.7615 0.1817 -0.6222 -0.0967 -0.0756 0.1724 -16.562 -12.951 29.513 -5.91 -4.621 10.531 -5.525 -4.32 9.845 6 B 11 0.346 0.7424 0.5737 -0.5816 0.6495 -0.4898 0.7363 0.1642 -0.6565 -0.2998 -0.2936 0.5934 -11.561 -11.323 22.884 -4.125 -4.04 8.166 -3.856 -3.777 7.633 7 N 14 0.6535 -0.2102 0.7271 0.0402 0.9689 0.2441 0.7558 0.1303 -0.6417 -0.3114 -0.3052 0.6166 -12.009 -11.773 23.782 -4.285 -4.201 8.486 -4.006 -3.927 7.933 8 N 14 0.7349 0.147 -0.6621 0.5576 0.4247 0.7132 -0.386 0.8933 -0.2301 -0.008 -0.0033 0.0112 -1.068 -0.44 1.508 -0.381 -0.157 0.538 -0.356 -0.147 0.503 9 C 13 0.6422 0.0961 0.7605 0.7455 0.1522 -0.6489 -0.1781 0.9837 0.0261 -0.0046 -0.0039 0.0085 -2.443 -2.087 4.53 -0.872 -0.745 1.617 -0.815 -0.696 1.511 10 H 1 0.8828 -0.1046 -0.4579 0.4531 0.4463 0.7717 -0.1237 0.8888 -0.4414 -0.0055 -0.0032 0.0087 -2.933 -1.685 4.619 -1.047 -0.601 1.648 -0.979 -0.562 1.541 11 H 1 0.6662 0.4262 -0.612 0.4212 0.4621 0.7804 -0.6154 0.7777 -0.1283 -0.0055 -0.0033 0.0088 -2.954 -1.747 4.702 -1.054 -0.623 1.678 -0.985 -0.583 1.568 12 H 1 0.7302 0.163 -0.6635 0.6152 0.2654 0.7423 -0.2971 0.9503 -0.0936 -0.0075 -0.0031 0.0106 -1.007 -0.411 1.418 -0.359 -0.147 0.506 -0.336 -0.137 0.473 13 C 13 0.547 0.5724 0.6109 -0.6786 -0.1242 0.7239 -0.4902 0.8105 -0.3205 -0.0045 -0.0037 0.0082 -2.387 -1.992 4.379 -0.852 -0.711 1.563 -0.796 -0.665 1.461 14 H 1 0.816 -0.1176 -0.566 0.5777 0.2005 0.7912 -0.0205 0.9726 -0.2315 -0.0054 -0.0032 0.0086 -2.883 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2.75016 2.75520 2.77048 2.77305 2.78662 2.80084 2.80632 2.81162 2.81282 2.82826 2.83742 2.84402 2.85204 2.85481 2.86139 2.86541 2.86791 2.87613 2.87702 2.88412 2.89423 2.89984 2.91020 2.91680 2.92236 2.94529 2.95136 2.95800 2.96335 2.96800 2.97218 2.98475 2.98793 2.99066 2.99612 3.00865 3.01443 3.02517 3.02852 3.03349 3.03750 3.04387 3.05591 3.06544 3.06891 3.07805 3.07983 3.09665 3.09853 3.10363 3.10491 3.12054 3.12649 3.14061 3.15305 3.16783 3.18036 3.18354 3.18778 3.19106 3.19729 3.21686 3.21790 3.22929 3.23317 3.23532 3.25108 3.25471 3.26331 3.26674 3.27165 3.28610 3.29370 3.30013 3.31514 3.31730 3.32081 3.32732 3.33481 3.34029 3.35641 3.36217 3.37083 3.37998 3.38681 3.38888 3.39805 3.40068 3.41404 3.42320 3.43250 3.43616 3.44570 3.45621 3.45837 3.46955 3.48187 3.48963 3.49200 3.50510 3.51450 3.52210 3.52395 3.52946 3.53553 3.54955 3.55027 3.55249 3.56323 3.57649 3.57842 3.58425 3.59136 3.59406 3.60481 3.61123 3.62498 3.62660 3.64451 3.65504 3.65966 3.67405 3.67675 3.68065 3.69438 3.70555 3.71074 3.71750 3.72511 3.73441 3.74038 3.75015 3.76044 3.76144 3.77696 3.77995 3.79894 3.80523 3.81642 3.81818 3.82916 3.84453 3.85494 3.86999 3.88053 3.88533 3.88765 3.89378 3.89798 3.91462 3.92055 3.93153 3.93803 3.94939 3.96288 3.96952 3.98159 3.99653 4.00488 4.01277 4.02244 4.03158 4.04240 4.04889 4.05671 4.06210 4.07207 4.08553 4.08909 4.09456 4.10208 4.11684 4.12541 4.13393 4.13854 4.14364 4.15228 4.16144 4.17280 4.17424 4.18568 4.19140 4.19589 4.20410 4.21007 4.22433 4.23238 4.24255 4.25355 4.25807 4.26220 4.28667 4.29731 4.30700 4.31150 4.31783 4.32930 4.34257 4.34530 4.35639 4.36127 4.37928 4.38786 4.40005 4.40763 4.40902 4.43458 4.45790 4.47442 4.48683 4.51034 4.51618 4.52573 4.53882 4.54519 4.54920 4.56899 4.58215 4.58724 4.59483 4.60787 4.61323 4.63026 4.65465 4.66447 4.67771 4.70712 4.73233 4.73768 4.75550 4.76514 4.77882 4.81025 4.81830 4.83508 4.88111 4.90775 4.91571 4.91619 4.92399 4.92880 4.93636 4.95842 4.98133 4.99328 5.00112 5.01458 5.01636 5.02810 5.03654 5.07035 5.07375 5.09944 5.10612 5.11873 5.13474 5.14294 5.15655 5.16089 5.16478 5.17513 5.18689 5.19677 5.20308 5.22798 5.24031 5.25560 5.26500 5.27018 5.27485 5.27557 5.28650 5.29331 5.30080 5.30716 5.31070 5.31923 5.32840 5.34131 5.35364 5.41653 5.42408 5.42796 5.43390 5.44362 5.44823 5.45904 5.46422 5.47296 5.48852 5.49302 5.50806 5.52781 5.53583 5.55697 5.56357 5.57628 5.58527 5.60328 5.60629 5.61202 5.61531 5.62584 5.63245 5.63461 5.64476 5.65745 5.66664 5.67328 5.68800 5.70145 5.72215 5.73343 5.75033 5.76968 5.77987 5.81255 5.83265 5.91894 5.93373 5.94854 5.97482 6.03738 6.04427 6.05164 6.06121 6.13267 6.15905 6.17048 6.23015 6.25920 6.26953 6.29885 6.31232 6.33330 6.34747 6.39756 6.42829 6.47500 6.51397 6.55010 6.57643 6.64813 6.68021 6.70211 6.78065 6.80731 6.82413 6.85865 6.90124 6.91809 6.97468 6.99086 6.99297 6.99358 7.00250 7.02063 7.02118 7.04298 7.06223 7.10890 7.13126 7.15392 7.15802 7.17019 7.21259 7.21728 7.25461 7.29976 7.30218 7.34153 7.45591 7.46351 7.47340 7.54709 7.58256 7.71575 8.44149 8.55598 8.57363 8.58355 8.85254 8.92066 9.02451 9.04186 9.04478 9.27130 16.00024 22.99510 23.39289 23.44800 23.51360 23.53874 23.69139 23.70905 23.72868 23.78570 23.85198 33.24945 33.31620 44.06960 44.12970 44.33263 44.39820 57.25245 57.40343 2-A. 2.5575 2.4230 0.9333 3.6446 -114.7132 -98.6582 -111.0105 -11.7985 -10.7377 -2.6274 -6.5859 9.4691 -2.8832 -11.7985 -10.7377 -2.6274 83.1260 38.9249 -10.8677 0.2619 -13.1945 3.7860 14.0092 -1.2893 1.3450 5.5441 -3360.2463 -1918.0526 -772.6979 -173.9388 -70.0786 0.1788 -18.0655 49.9487 7.5477 -932.4786 -785.3467 -475.6242 -15.7375 -32.9060 -5.8587 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 AIMARA 2025-05-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1025.8444067 S2=0.756669 S2-1=0. 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