Gaussian 16 GINC-CIBELES2-216 LAMSABHI Optimization 9Agua-BF3 CONF38 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9076,-1.641,-.8048;-.2836,-2.6342,-1.505;-2.2399,-1.4587,-1.1416;-.801,-1.8699,.5778;-.196,-.3328,-1.1528;-.5639,.5317,-.6993;.8073,-.3585,-1.1442;2.3194,-1.2145,.6671;2.4819,2.4295,-.1941;1.5138,-.1193,2.3263;2.3993,-.3954,-1.0325;2.7708,.5422,-.9861;-1.184,1.6834,-.0697;-2.0144,1.7834,-.5855;2.7877,-.833,-1.7939;-1.4439,1.3542,.8352;3.1433,2.0427,-.8314;4.0107,2.2567,-.4833;2.003,-1.4722,1.549;1.2016,-1.9787,1.3753;1.1506,.704,2.7529;1.5317,.7508,3.6317;-3.3686,1.2923,-1.6403;-3.2162,1.4706,-2.5703;-3.2947,.3345,-1.5527;-1.5865,.5789,2.2849;-.6699,.6061,2.6176;-1.7393,-.3424,2.0529;1.352,2.8457,.9065;1.3311,2.1864,1.6223;.4716,2.806,.5099; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212103/Gau-31113.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212103/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF38/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Optimization 9Agua-BF3 CONF38 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/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 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 16 17 19 21 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 11 19 17 29 19 21 12 15 17 14 16 23 26 18 20 22 27 30 24 25 27 28 30 31 1.3661 1.3862 1.4055 1.5293 1.0433 1.0036 1.4517 1.5963 1.8883 0.9717 0.9967 1.6314 1.6352 0.9959 1.0096 0.9604 1.5538 0.9827 0.9974 1.7854 1.6501 0.9588 0.9638 0.9591 1.8282 1.873 0.9591 0.9646 0.9755 0.9623 0.9734 0.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 11 7 7 7 8 8 12 6 6 14 13 9 9 12 8 8 10 10 10 10 22 22 27 14 14 24 16 16 27 21 9 9 30 1 1 1 1 1 1 5 5 5 8 11 11 11 11 11 11 13 13 13 14 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 6 7 7 19 8 12 15 12 15 15 14 16 16 23 12 18 18 10 20 20 22 27 30 27 30 30 24 25 25 27 28 28 26 30 31 31 114.2083 110.5581 107.0232 109.4671 106.2301 109.1411 116.478 116.1853 111.715 161.0252 91.7656 110.4136 111.0019 112.1517 122.2167 108.1046 102.3611 104.0625 106.8392 157.3776 106.2216 106.3526 117.9394 108.018 104.275 105.7623 106.7323 106.6907 111.142 117.7822 118.4394 95.3745 113.6506 99.2873 105.0958 101.8434 104.5808 104.9578 164.2481 109.7667 110.0968 104.7373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 17 19 11 13 21 5 5 17 19 11 13 21 6 7 9 10 12 16 30 6 7 9 10 12 16 30 13 11 29 21 17 26 29 13 11 29 21 17 26 29 9 10 1 3 6 1 1 9 10 1 3 6 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 184.7182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.4804 173.315 175.3803 172.0471 170.6717 169.1303 180.323 179.8766 175.466 180.2 177.69 170.9944 180.6006 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 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 19 19 19 11 11 7 7 8 8 15 15 6 6 14 14 12 12 18 18 8 8 8 20 20 20 6 16 13 13 10 22 30 10 10 22 22 27 27 14 16 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 19 19 13 13 14 14 21 21 21 21 21 21 21 21 21 23 26 26 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 11 11 11 19 19 17 17 17 17 17 17 26 26 26 26 29 29 29 29 21 21 21 21 21 21 14 14 23 23 27 27 27 29 29 29 29 29 29 24 27 27 6 7 6 7 6 7 8 12 15 8 12 15 14 16 14 16 7 12 15 10 20 9 18 9 18 9 18 27 28 27 28 30 31 30 31 22 27 30 22 27 30 23 23 24 25 26 26 26 9 31 9 31 9 31 25 21 21 179.4943 -45.631 57.0981 -168.0273 -60.8354 74.0393 -48.2692 -162.2084 77.1782 86.9267 -27.0125 -147.6259 -72.8725 37.5428 149.9072 -99.6775 -29.0194 83.8928 -145.3306 -47.0013 65.1785 42.7115 160.8246 -55.473 62.6401 163.9958 -77.8912 75.2823 -32.1513 -178.2309 74.3354 46.531 -66.6413 -78.0952 168.7325 -130.9371 102.3346 1.0004 118.7066 -8.0217 -109.3559 22.1296 -86.9099 -93.7989 17.2832 -66.6988 173.4537 47.2811 -20.6183 94.1565 104.1794 -141.0458 -129.5854 -14.8105 107.4943 -23.4389 85.3612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1089.0688723579 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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 NBasis= 394 RedAO= T EigKep= 1.59D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 34 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00088 0.00212 0.00308 0.00333 0.00462 0.00570 0.00688 0.00760 0.00839 0.01081 0.01248 0.01306 0.01614 0.01874 0.01929 0.02200 0.02481 0.02672 0.03086 0.03197 0.03534 0.03794 0.04198 0.04368 0.04516 0.04853 0.05003 0.05210 0.05616 0.05781 0.06169 0.06335 0.06617 0.06876 0.06984 0.07650 0.07810 0.08145 0.08271 0.08429 0.08635 0.09113 0.09222 0.09604 0.09636 0.10123 0.10603 0.10890 0.11172 0.11746 0.12035 0.12304 0.12982 0.13776 0.14720 0.15651 0.16408 0.18111 0.19736 0.25136 0.25284 0.27636 0.28946 0.35130 0.38923 0.41499 0.44770 0.46326 0.46532 0.47232 0.47701 0.48666 0.50462 0.51315 0.51594 0.52479 0.53277 0.54209 0.54826 0.54934 0.55155 0.55460 0.55680 0.55750 0.59123 0.76070 -8.44130610e-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 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 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 2.58992 2.63487 2.68998 2.89085 1.95046 1.88933 2.84450 3.08987 3.59566 1.83943 1.87867 3.15438 3.17236 1.87955 1.88976 1.81976 3.07255 1.85201 1.88258 3.42728 3.17587 1.81547 1.83181 1.81817 3.53591 3.53634 1.81592 1.83424 1.84423 1.82817 1.84388 1.83647 2.00085 1.93732 1.86806 1.91177 1.85546 1.88472 2.01034 2.00086 1.96761 2.79588 1.57302 1.91472 1.98103 1.95244 2.13041 1.88895 1.79603 1.82180 1.85992 2.63625 1.86762 1.87645 2.23413 1.95497 1.81885 1.88430 1.87153 1.76705 1.87632 2.13108 2.13490 1.63928 2.35971 1.81357 1.86737 1.83504 1.80093 1.83490 2.80464 1.97738 1.99854 1.83802 3.24697 3.08446 2.98596 2.95926 2.90360 2.94283 2.94808 3.15880 3.09917 3.09642 3.15319 3.07501 2.96563 3.18666 -3.09257 -0.76641 1.04466 -2.91236 -1.00563 1.32053 -0.89476 -2.86472 1.28414 1.41952 -0.55044 -2.68477 -1.27698 0.64648 2.66208 -1.69764 -0.34487 1.59873 -2.40723 -1.09094 0.94161 0.76878 2.99775 -0.87638 1.35258 2.92604 -1.12818 1.42787 -0.45536 -2.99421 1.40575 0.90333 -1.16093 -1.52881 2.69011 -2.13484 1.90337 0.23538 2.19330 -0.05167 -1.71966 0.59549 -1.31586 -2.38411 -0.07005 -1.06555 -3.13843 0.83207 -0.50449 1.61889 1.66352 -2.49628 -2.28938 -0.16600 2.29761 -0.58735 1.30703 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00010 -0.00005 -0.00004 0.00006 -0.00002 0.00002 0.00007 -0.00018 -0.00021 0.00002 -0.00001 0.00010 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00004 0.00001 -0.00006 0.00001 0.00001 0.00001 -0.00023 -0.00033 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00008 0.00004 0.00005 0.00001 0.00010 -0.00009 0.00012 0.00005 -0.00012 0.00010 -0.00013 0.00014 -0.00008 0.00007 0.00006 -0.00014 -0.00003 -0.00000 0.00004 0.00000 -0.00010 0.00006 -0.00003 -0.00003 -0.00007 -0.00024 0.00006 -0.00002 0.00020 0.00001 0.00020 0.00012 -0.00000 -0.00010 -0.00004 0.00001 0.00027 0.00016 0.00020 -0.00000 0.00008 0.00007 -0.00007 0.00012 -0.00023 -0.00011 -0.00008 -0.00010 -0.00002 -0.00015 -0.00010 0.00010 -0.00004 0.00022 0.00021 0.00041 0.00024 0.00044 0.00016 0.00036 -0.00008 -0.00020 -0.00027 0.00014 0.00001 -0.00005 0.00027 0.00020 0.00012 0.00005 -0.00099 -0.00091 -0.00072 0.00119 0.00118 -0.00024 -0.00028 -0.00014 -0.00018 -0.00038 -0.00042 -0.00029 -0.00024 -0.00033 -0.00028 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1.86803 1.91177 1.85549 1.88477 2.01034 2.00082 1.96776 2.79598 1.57289 1.91463 1.98105 1.95267 2.13035 1.88895 1.79599 1.82150 1.85999 2.63629 1.86766 1.87647 2.23408 1.95506 1.81879 1.88415 1.87147 1.76692 1.87631 2.13098 2.13517 1.63926 2.35981 1.81366 1.86747 1.83500 1.80090 1.83489 2.80490 1.97750 1.99884 1.83802 3.24687 3.08471 2.98574 2.95940 2.90351 2.94299 2.94811 3.15876 3.09897 3.09637 3.15307 3.07490 2.96561 3.18680 -3.09271 -0.76637 1.04454 -2.91231 -1.00579 1.32055 -0.89480 -2.86498 1.28395 1.41966 -0.55052 -2.68477 -1.27680 0.64665 2.66217 -1.69757 -0.34588 1.59759 -2.40816 -1.08950 0.94290 0.76855 2.99750 -0.87646 1.35249 2.92577 -1.12846 1.42759 -0.45562 -2.99463 1.40535 0.90346 -1.16103 -1.52863 2.69007 -2.13532 1.90315 0.23519 2.19289 -0.05183 -1.71978 0.59538 -1.31564 -2.38481 -0.07030 -1.06615 -3.13879 0.83144 -0.50475 1.61907 1.66333 -2.49604 -2.28951 -0.16569 2.29807 -0.58678 1.30755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.000882 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.170487e-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 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 16 17 19 21 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 11 19 17 29 19 21 12 15 17 14 16 23 26 18 20 22 27 30 24 25 27 28 30 31 1.3705 1.3943 1.4235 1.5298 1.0321 0.9998 1.5052 1.6351 1.9027 0.9734 0.9941 1.6692 1.6787 0.9946 1.0 0.963 1.6259 0.98 0.9962 1.8136 1.6806 0.9607 0.9694 0.9621 1.8711 1.8714 0.9609 0.9706 0.9759 0.9674 0.9757 0.9718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 11 7 7 7 8 8 12 6 6 14 13 9 9 12 8 8 10 10 10 10 22 22 27 14 14 24 16 16 27 21 9 9 30 1 1 1 1 1 1 5 5 5 8 11 11 11 11 11 11 13 13 13 14 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 6 7 7 19 8 12 15 12 15 15 14 16 16 23 12 18 18 10 20 20 22 27 30 27 30 30 24 25 25 27 28 28 26 30 31 31 114.6401 111.0005 107.0322 109.5364 106.3103 107.9864 115.1843 114.6406 112.7358 160.1923 90.1273 109.7056 113.5048 111.8666 122.0637 108.2287 102.9051 104.3815 106.5655 151.0461 107.0065 107.5124 128.0063 112.0113 104.2122 107.9622 107.2309 101.2445 107.5053 122.1018 122.3209 93.9239 135.2013 103.9102 106.9922 105.1403 103.1858 105.132 160.6942 113.2954 114.5079 105.3108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 17 19 11 13 21 5 5 17 19 11 13 6 7 9 10 12 16 30 6 7 9 10 12 16 13 11 29 21 17 26 29 13 11 29 21 17 26 9 10 1 3 6 1 1 9 10 1 3 6 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 186.0375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7268 171.083 169.5532 166.3639 168.6118 168.9126 180.9861 177.5696 177.412 180.6645 176.1853 169.9181 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 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 19 19 19 11 11 7 7 8 8 15 15 6 6 14 14 12 12 18 18 8 8 8 20 20 20 6 16 13 13 10 22 30 10 10 22 22 27 27 14 16 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 19 19 13 13 14 14 21 21 21 21 21 21 21 21 21 23 26 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 11 11 11 19 19 17 17 17 17 17 17 26 26 26 26 29 29 29 29 21 21 21 21 21 21 14 14 23 23 27 27 27 29 29 29 29 29 29 24 27 6 7 6 7 6 7 8 12 15 8 12 15 14 16 14 16 7 12 15 10 20 9 18 9 18 9 18 27 28 27 28 30 31 30 31 22 27 30 22 27 30 23 23 24 25 26 26 26 9 31 9 31 9 31 25 21 -177.1911 -43.9119 59.8547 -166.866 -57.6183 75.661 -51.2659 -164.1364 73.5756 81.3324 -31.5381 -153.8261 -73.1653 37.0407 152.5261 -97.2679 -19.7593 91.6003 -137.9241 -62.5062 53.9506 44.0479 171.7583 -50.2131 77.4973 167.6498 -64.6398 81.8111 -26.0899 -171.5555 80.5435 51.7569 -66.5164 -87.5945 154.1322 -122.3174 109.0552 13.4863 125.6669 -2.9605 -98.5295 34.1189 -75.393 -136.5993 -4.0136 -61.0514 -179.819 47.6744 -28.9051 92.7558 95.3129 -143.0262 -131.1719 -9.511 131.6432 -33.6528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3(BJ) -0.0338529204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9076,-1.641,-.8048;-.2836,-2.6342,-1.505;-2.2399,-1.4587,-1.1416;-.801,-1.8699,.5779;-.196,-.3328,-1.1528;-.5639,.5317,-.6993;.8073,-.3585,-1.1442;2.3194,-1.2144,.6671;2.4819,2.4295,-.1941;1.5138,-.1193,2.3263;2.3993,-.3954,-1.0325;2.7708,.5422,-.9861;-1.184,1.6834,-.0697;-2.0144,1.7834,-.5855;2.7877,-.833,-1.7939;-1.4439,1.3542,.8352;3.1433,2.0427,-.8314;4.0107,2.2567,-.4833;2.003,-1.4722,1.549;1.2016,-1.9787,1.3753;1.1506,.704,2.7529;1.5317,.7508,3.6317;-3.3686,1.2923,-1.6403;-3.2162,1.4706,-2.5703;-3.2947,.3345,-1.5527;-1.5865,.5789,2.2849;-.6699,.6061,2.6176;-1.7393,-.3424,2.0529;1.352,2.8457,.9065;1.3311,2.1864,1.6223;.4716,2.806,.5099; 0.000000 1.366072 0.000000 1.386231 2.311023 0.000000 1.405545 2.278203 2.279444 0.000000 1.529269 2.329811 2.333519 2.392449 0.000000 2.202229 3.278837 2.639425 2.730413 1.043290 0.000000 2.168057 2.549273 3.239689 2.799313 1.003624 1.694263 0.000000 3.572379 3.675499 4.911020 3.189770 3.227456 3.637239 2.509940 0.000000 5.331971 5.916688 6.189587 5.464250 3.964897 3.623989 3.388220 3.747858 0.000000 4.240595 4.922846 5.283067 3.388239 3.882440 3.727617 3.549754 2.145072 3.712968 0.000000 3.540963 3.526070 4.760689 3.874160 2.598778 3.122609 1.596318 1.888337 2.947831 3.484512 0.000000 4.281275 4.437084 5.397647 4.584970 3.097601 3.346996 2.166019 2.454109 2.067085 3.604162 1.009553 0.000000 3.415860 4.638154 3.483805 3.632029 2.492892 1.451669 3.047821 4.605866 3.743090 4.033425 4.253005 4.216955 0.000000 3.605512 4.832891 3.297255 4.021510 2.847305 1.919325 3.586382 5.416482 4.559278 4.954543 4.942425 4.959783 0.982698 0.000000 3.909745 3.572167 5.108170 4.424868 3.092494 3.780706 2.137611 2.534107 3.646532 4.371391 0.960352 1.595004 5.007977 5.600571 0.000000 3.456613 4.767605 3.529020 3.297581 2.890590 1.950811 3.452405 4.559418 4.198489 3.625240 4.617248 4.662638 0.997361 1.590054 5.440830 0.000000 5.475361 5.836993 6.429211 5.731681 4.110611 4.005444 3.364625 3.678792 0.996663 4.159465 2.557005 1.553796 4.408507 5.170066 3.053306 4.928903 0.000000 6.283648 6.588266 7.301175 6.427068 4.984954 4.893739 4.187828 4.028977 1.565504 4.446779 3.151468 2.174791 5.242567 6.044509 3.572092 5.683778 0.958830 0.000000 3.747081 3.988194 5.024123 2.993995 3.665198 3.957251 3.150126 0.971737 4.300150 1.635248 2.824997 3.327790 4.768139 5.594233 3.492811 4.514339 4.395635 4.697430 0.000000 3.052175 3.306316 4.295241 2.158322 3.324690 3.704496 3.021292 1.528100 4.851224 2.111694 3.120687 3.793882 4.603249 5.323659 3.724591 4.289326 4.981130 5.411458 0.963817 0.000000 4.732042 5.597329 5.598201 3.894179 4.259410 3.858320 4.053851 3.065449 3.665242 0.995854 4.134800 4.078139 3.791573 4.725153 5.071114 3.291094 4.313944 4.589501 2.629086 3.016175 0.000000 5.599425 6.414009 6.472368 4.651433 5.201039 4.816352 4.956259 3.643029 4.284581 1.568910 4.880691 4.785752 4.684519 5.605893 5.790007 4.127753 4.917939 5.034528 3.082517 3.556771 0.959067 0.000000 3.919054 4.995349 3.015155 4.638141 3.597862 3.054620 4.517731 6.630375 6.132956 6.447095 6.040415 6.219605 2.718918 1.785425 6.514691 3.136357 6.604750 7.531478 6.831494 6.378143 6.330040 7.218067 0.000000 4.257749 5.156030 3.402257 5.186773 3.792556 3.378889 4.644157 6.952212 6.247710 6.991244 6.113961 6.262269 3.229274 2.341248 6.477378 3.840839 6.617728 7.563172 7.271128 6.854381 6.927647 7.843796 0.959082 0.000000 3.187555 4.228809 2.120760 3.951889 3.194951 2.867902 4.180184 6.232627 6.293168 6.194763 5.764132 6.095491 2.911032 2.161968 6.198181 3.188671 6.699736 7.629392 6.399341 5.843088 6.199645 7.095496 0.964612 1.527151 0.000000 3.864608 5.136645 4.039788 3.086683 3.818743 3.154947 4.285755 4.592346 5.110978 3.178249 5.276439 5.448613 2.631708 3.142183 6.145288 1.650144 5.850279 6.465824 4.199251 3.891324 2.779671 3.400993 4.369445 5.198420 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4.179975 0.000000 4.161310 5.287166 4.663119 3.172107 4.027669 3.436211 4.258640 3.952947 4.687999 2.283891 4.988100 5.143156 3.015292 3.734317 5.894081 2.152580 5.444684 6.073174 3.400729 3.228127 1.871122 2.517980 5.037813 5.989543 4.961092 0.975925 0.000000 3.114482 4.298383 3.398782 2.070547 3.470002 3.063824 3.957669 4.082893 5.432053 3.148584 5.021152 5.423760 2.973801 3.417251 5.806269 2.121808 6.056875 6.824086 3.564219 2.977259 3.149575 3.859297 4.222166 5.175880 3.927147 0.967423 1.543132 0.000000 5.140473 6.035645 5.829030 4.983087 3.942258 3.262376 3.720101 4.057904 1.669228 3.227268 3.914670 3.372132 2.853354 3.738242 4.810639 3.088918 2.655216 3.146448 4.254763 4.608002 2.834461 3.487403 5.516431 6.224932 5.718588 3.912443 3.463386 4.431771 0.000000 4.998427 5.905625 5.769441 4.579560 4.023121 3.393249 3.796434 3.621551 2.242013 2.368742 3.944655 3.555342 3.039325 3.994789 4.891891 2.967786 3.144711 3.595719 3.624953 4.016451 1.871350 2.520507 5.748182 6.548974 5.858127 3.362466 2.735376 3.881671 0.975740 0.000000 4.654781 5.676387 5.155322 4.610945 3.457091 2.618203 3.470413 4.303878 2.253126 3.555545 4.063911 3.664964 1.951976 2.789928 4.944868 2.322446 3.163639 3.816565 4.479343 4.632552 3.174488 3.950858 4.580081 5.280617 4.845182 3.460945 3.249348 3.991713 0.971817 1.548313 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7032,-1.1695,.1561;-1.7475,-2.53,-.0038;-2.916,-.5184,-.0658;-1.2056,-.8232,1.444;-.7268,-.6271,-.8891;-.5628,.3912,-.8504;.1195,-1.1515,-.9807;1.6771,-1.8258,.8705;2.926,.5072,-1.7212;2.101,.1019,1.9168;1.5088,-2.013,-1.0155;2.2126,-1.4983,-1.5051;-.4703,1.8887,-.7292;-1.3263,2.1914,-1.098;1.4166,-2.8736,-1.4376;-.5069,2.0603,.2515;3.1405,-.3473,-2.1818;4.0892,-.3647,-2.3318;1.5524,-1.478,1.771;.5908,-1.4729,1.8932;2.2681,1.0823,1.9258;2.9522,1.2488,2.5816;-3.1055,1.9675,-1.3693;-3.7006,2.0778,-2.1157;-3.2925,1.0966,-.9837;-.4099,1.9357,1.9246;.5291,1.7472,2.1122;-.8758,1.1088,2.1117;2.3804,1.7981,-.8145;2.4294,1.6421,.1475;1.4578,2.0505,-.9868; 0.5240216 0.3750259 0.3382398 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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 NBasis= 394 RedAO= T EigKep= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.72356019e+00 -1.88978669e-02 -7.18190605e-01 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 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000626855 0.000892353 -0.000995826 0.004286699 -0.004676283 -0.004972092 -0.007685566 0.004362281 -0.002709489 0.002908386 0.002390354 0.009517994 0.001637073 0.002547720 -0.000145257 0.000753899 -0.003061304 -0.000964569 -0.002767743 -0.001041239 0.000262005 0.001171521 0.000314650 -0.003075985 0.000272632 0.000942149 0.000647671 0.001172225 -0.001419713 0.000485762 -0.000114350 -0.000985558 0.002076515 0.000280173 -0.001389135 -0.001165862 0.000658393 0.003164606 0.001035943 -0.000249463 0.001053003 0.000465806 0.001593481 -0.001445692 -0.002040390 -0.000862531 0.000867855 0.000163430 -0.000196063 0.000363841 -0.000974672 0.003090506 0.001680006 0.000297407 0.001301567 0.000983161 0.001617249 -0.004498156 -0.002689009 -0.001261016 -0.002081191 0.003441422 -0.001666628 0.001513554 0.000198530 0.003275082 0.000786118 0.002730291 0.002871292 -0.000717879 0.000874565 -0.004067738 0.000430876 -0.006309753 0.000416149 -0.001243554 0.002481432 -0.000081076 0.002082578 -0.000422802 0.001312062 -0.000310477 -0.004594929 -0.000830888 0.001499929 0.001307882 -0.000696181 -0.000728756 -0.002163071 0.002684196 -0.004610737 -0.000397612 -0.001480893 0.009517994 0.002463956 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99418253373 -1012.99418598571 -0.000003451984 -1012.99418600160 -0.000000015882 -1012.99418602151 -0.000000019912 -1012.99418602331 -0.000000001797 -1012.99418602336 -0.000000000049 -1012.99418602 6 1.009873979737e+03 -4.586172109510e+03 1.471058063745e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28241.400S Fri Sep 30 00:08:33 2022 Mulliken charges: 1 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.903878 -0.317849 -0.385750 -0.415006 -0.914929 0.586156 0.537003 0.333333 0.425763 0.423303 -0.815158 0.469339 -0.954272 0.452901 0.304750 0.444520 -0.697955 0.279157 -0.552637 0.264359 -0.776251 0.301152 -0.535232 0.256370 0.289895 -0.577883 0.353407 0.272056 -0.616267 0.347307 0.314539 -0.00000 -24.66043 -24.65701 -24.64672 -19.18422 -19.16858 -19.15279 -19.14698 -19.14665 -19.14307 -19.13949 -19.13401 -19.12959 -6.87805 -1.21390 -1.17220 -1.16809 -1.08452 -1.05732 -1.04708 -1.04180 -1.03394 -1.03098 -1.02499 -1.01881 -1.01232 -0.61170 -0.60262 -0.58661 -0.57025 -0.56826 -0.55915 -0.55750 -0.55417 -0.54755 -0.54199 -0.53318 -0.51590 -0.50646 -0.47220 -0.45843 -0.44503 -0.43529 -0.43173 -0.42228 -0.41569 -0.41148 -0.40954 -0.40465 -0.39817 -0.39157 -0.38310 -0.37944 -0.37400 -0.36749 -0.35349 -0.34974 -0.34311 -0.33900 -0.33722 -0.32997 -0.32741 -0.02089 0.00398 0.00977 0.02476 0.03972 0.05012 0.05696 0.06838 0.07787 0.08357 0.09663 0.10441 0.11306 0.11326 0.11898 0.12378 0.13222 0.13345 0.14307 0.15179 0.15510 0.16305 0.16936 0.17053 0.17593 0.17963 0.18607 0.19289 0.19762 0.20230 0.20666 0.21161 0.21429 0.22446 0.22911 0.23263 0.23524 0.23864 0.24753 0.25186 0.25485 0.25577 0.26542 0.26630 0.26919 0.27412 0.27755 0.28568 0.28685 0.29175 0.29484 0.29717 0.30323 0.30774 0.32106 0.32807 0.33713 0.34759 0.34945 0.36327 0.37361 0.38401 0.39208 0.40107 0.41839 0.42889 0.43881 0.44647 0.45242 0.46826 0.48228 0.48934 0.49443 0.50363 0.51943 0.52375 0.52893 0.53368 0.54422 0.55532 0.55811 0.56638 0.57256 0.58261 0.58853 0.59229 0.60674 0.61568 0.62854 0.63942 0.64669 0.65355 0.67026 0.68544 0.69708 0.77421 0.91534 0.92672 0.93415 0.95014 0.96127 0.96256 0.96881 0.97851 0.98898 0.99435 1.00240 1.00786 1.01612 1.02029 1.03011 1.03410 1.05083 1.05770 1.06537 1.07102 1.07618 1.08286 1.09256 1.09419 1.10150 1.11738 1.13514 1.17470 1.19145 1.20785 1.23263 1.24972 1.25319 1.27571 1.28071 1.29451 1.29772 1.30791 1.32389 1.32549 1.33717 1.34445 1.36092 1.36137 1.36936 1.38208 1.38809 1.39003 1.39842 1.41412 1.41703 1.42951 1.43779 1.44286 1.44614 1.45407 1.46886 1.47120 1.48486 1.50195 1.50602 1.51661 1.52366 1.54123 1.54895 1.55370 1.57215 1.58184 1.61292 1.62142 1.63685 1.64624 1.67477 1.69414 1.70663 1.71650 1.72512 1.74706 1.76188 1.76535 1.79154 1.80064 1.81964 1.86234 1.88749 1.93774 1.99514 2.00447 2.01322 2.01571 2.03687 2.06740 2.11181 2.12381 2.16707 2.20352 2.21637 2.22708 2.24747 2.25619 2.26672 2.27960 2.29903 2.31677 2.34709 2.35311 2.37692 2.38783 2.39758 2.44944 2.45621 2.47269 2.51931 2.56193 2.60245 2.61580 2.64799 2.68330 2.68738 2.71019 2.72465 2.73154 2.76931 2.78132 2.82370 2.83992 2.88410 2.90952 3.05529 3.07334 3.08622 3.09866 3.10009 3.10682 3.11173 3.11934 3.13375 3.14410 3.14735 3.15771 3.16555 3.17205 3.18653 3.19607 3.21825 3.23559 3.28202 3.29360 3.29857 3.30321 3.31540 3.33058 3.34120 3.36939 3.43983 3.62311 3.66087 3.67596 3.69109 3.69760 3.71181 3.73738 3.74177 3.77190 3.79253 3.79916 3.80640 3.82055 3.83235 3.83831 3.87092 3.87997 3.88450 3.89107 3.90136 3.90340 3.91260 3.91989 3.92452 3.95440 3.97007 3.98540 4.07517 4.24434 4.26651 4.39453 4.63149 4.65709 4.94393 4.95560 4.99338 5.00024 5.00472 5.01335 5.03537 5.05072 5.10955 5.33288 5.36713 5.39015 5.39739 5.40305 5.42792 5.43553 5.47665 5.49266 5.63238 5.63732 5.64231 5.65027 5.65282 5.66017 5.67260 5.70609 5.77095 6.31533 6.32554 6.36950 6.40167 6.43421 6.44237 6.48415 6.61519 6.66048 14.54355 49.85088 49.86100 49.88929 49.90589 49.91475 49.91746 49.92479 49.94003 49.96177 66.83151 66.84304 66.84774 1-A. Mulliken charges: 1 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.884551 -0.294716 -0.361166 -0.426847 -0.870685 0.571998 0.513666 0.333230 0.417093 0.409168 -0.778889 0.441687 -0.886776 0.421564 0.307629 0.411594 -0.703861 0.289760 -0.562988 0.262147 -0.766277 0.310406 -0.603545 0.293563 0.298925 -0.574768 0.344645 0.274909 -0.649347 0.358529 0.334801 -0.00000 1.42163214e+00 -8.89106227e-02 -8.11816007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6134 -0.2260 -2.0634 4.1672 -68.9935 -87.8915 -76.1573 -9.6106 8.2359 4.1468 8.6872 -10.2107 1.5234 -9.6106 8.2359 4.1468 39.1363 -31.6701 4.8280 14.2254 14.5674 -32.6721 0.7049 5.1073 -27.4324 40.5057 -1623.0714 -1273.8185 -943.5029 -91.9554 61.9892 -62.8247 29.5332 88.1336 2.5775 -581.4328 -333.2185 -356.8883 16.1684 21.7799 -5.5908 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -1012.994186 8.724E-9 1.557E-5 7.8038754,-12.2966374,4.492762,-1.1460079,4.9341487,-2.5614918 C01 [X(B1F3H18O9)] 1.3898263 0.8445664 -0.2075542 0.000028943 0.000018482 0.000007235 -0.000011304 0.000004962 0.000009674 -0.000004789 -0.000004139 0.000005485 -0.000005038 -0.000010148 -0.000019722 -0.000008983 -0.000035941 -0.000022907 -0.000023556 0.000017971 0.000025655 0.000029198 0.000012667 0.000011930 -0.000028108 -0.000030949 -0.000012038 0.000023771 -0.000008287 -0.000009477 0.000000788 -0.000006372 -0.000009399 0.000005713 0.000002830 0.000003409 -0.000016817 -0.000017950 -0.000018602 -0.000036859 0.000025833 0.000014507 0.000027583 -0.000004275 -0.000011837 0.000010455 0.000010061 0.000007207 0.000013836 -0.000026175 -0.000003431 -0.000004490 0.000016276 0.000016154 -0.000009062 -0.000000744 -0.000004158 0.000028972 0.000023053 0.000011845 -0.000002387 0.000005919 0.000002951 0.000008038 0.000023140 -0.000000674 -0.000012484 -0.000010526 -0.000000869 -0.000011642 -0.000029332 -0.000037422 0.000003335 0.000007923 0.000021325 -0.000001871 0.000019971 0.000014213 0.000004061 0.000012083 -0.000006793 0.000002203 -0.000011815 0.000002497 -0.000000887 0.000008972 0.000003944 -0.000012856 0.000001241 -0.000012378 -0.000003700 -0.000017100 0.000002863 0.000007935 0.000002366 0.000008815 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8748,-1.5584,-.889;-.2227,-2.5702,-1.5442;-2.1997,-1.371,-1.2809;-.8172,-1.7435,.5212;-.1396,-.2597,-1.2254;-.5029,.5848,-.7563;.8575,-.3236,-1.1883;2.2365,-1.2123,.7133;2.5703,2.3659,-.1838;1.4952,-.0546,2.4742;2.4766,-.4863,-1.029;2.9051,.4168,-1.0004;-1.1746,1.7415,-.0659;-2.0001,1.8549,-.5818;2.8839,-.9905,-1.7412;-1.4423,1.378,.8222;3.2438,1.9962,-.8148;4.0899,2.3989,-.603;1.8195,-1.4286,1.5658;.9726,-1.8319,1.321;1.1577,.7759,2.905;1.5616,.8292,3.7767;-3.3755,1.1709,-1.546;-3.8243,1.4134,-2.3603;-3.1701,.2242,-1.6064;-1.5581,.4854,2.2414;-.689,.582,2.6749;-1.5827,-.4288,1.9258;1.3298,2.7399,.8685;1.2987,2.1577,1.6509;.4413,2.6922,.4777; Gaussian 16 GINC-CIBELES2-216 LAMSABHI Optimization 9Agua-BF3 CONF38 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8748,-1.5584,-.889;-.2227,-2.5702,-1.5442;-2.1997,-1.371,-1.2809;-.8172,-1.7435,.5212;-.1396,-.2597,-1.2254;-.5029,.5848,-.7563;.8575,-.3236,-1.1883;2.2365,-1.2123,.7133;2.5703,2.3659,-.1838;1.4952,-.0546,2.4742;2.4766,-.4863,-1.029;2.9051,.4168,-1.0004;-1.1746,1.7415,-.0659;-2.0001,1.8549,-.5818;2.8839,-.9905,-1.7412;-1.4423,1.378,.8222;3.2438,1.9962,-.8148;4.0899,2.3989,-.603;1.8195,-1.4286,1.5658;.9726,-1.8319,1.321;1.1577,.7759,2.905;1.5616,.8292,3.7767;-3.3755,1.1709,-1.546;-3.8243,1.4134,-2.3603;-3.1701,.2242,-1.6064;-1.5581,.4854,2.2414;-.689,.582,2.6749;-1.5827,-.4288,1.9258;1.3298,2.7399,.8685;1.2987,2.1577,1.6509;.4413,2.6922,.4777; Optimization 9Agua-BF3 CONF38 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF38/opt-b3lyp.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 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 16 17 19 21 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 11 19 17 29 19 21 12 15 17 14 16 23 26 18 20 22 27 30 24 25 27 28 30 31 1.3705 1.3943 1.4235 1.5298 1.0321 0.9998 1.5052 1.6351 1.9027 0.9734 0.9941 1.6692 1.6787 0.9946 1.0 0.963 1.6259 0.98 0.9962 1.8136 1.6806 0.9607 0.9694 0.9621 1.8711 1.8714 0.9609 0.9706 0.9759 0.9674 0.9757 0.9718 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 11 7 7 7 8 8 12 6 6 14 13 9 9 12 8 8 10 10 10 10 22 22 27 14 14 24 16 16 27 21 9 9 30 1 1 1 1 1 1 5 5 5 8 11 11 11 11 11 11 13 13 13 14 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 6 7 7 19 8 12 15 12 15 15 14 16 16 23 12 18 18 10 20 20 22 27 30 27 30 30 24 25 25 27 28 28 26 30 31 31 114.6401 111.0005 107.0322 109.5364 106.3103 107.9864 115.1843 114.6406 112.7358 160.1923 90.1273 109.7056 113.5048 111.8666 122.0637 108.2287 102.9051 104.3815 106.5655 151.0461 107.0065 107.5124 128.0063 112.0113 104.2122 107.9622 107.2309 101.2445 107.5053 122.1018 122.3209 93.9239 135.2013 103.9102 106.9922 105.1403 103.1858 105.132 160.6942 113.2954 114.5079 105.3108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 17 19 11 13 21 5 5 17 19 11 13 21 6 7 9 10 12 16 30 6 7 9 10 12 16 30 13 11 29 21 17 26 29 13 11 29 21 17 26 29 9 10 1 3 6 1 1 9 10 1 3 6 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 186.0375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7268 171.083 169.5532 166.3639 168.6118 168.9126 180.9861 177.5696 177.412 180.6645 176.1853 169.9181 182.5821 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 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 19 19 19 11 11 7 7 8 8 15 15 6 6 14 14 12 12 18 18 8 8 8 20 20 20 6 16 13 13 10 22 30 10 10 22 22 27 27 14 16 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 19 19 13 13 14 14 21 21 21 21 21 21 21 21 21 23 26 26 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 11 11 11 19 19 17 17 17 17 17 17 26 26 26 26 29 29 29 29 21 21 21 21 21 21 14 14 23 23 27 27 27 29 29 29 29 29 29 24 27 27 6 7 6 7 6 7 8 12 15 8 12 15 14 16 14 16 7 12 15 10 20 9 18 9 18 9 18 27 28 27 28 30 31 30 31 22 27 30 22 27 30 23 23 24 25 26 26 26 9 31 9 31 9 31 25 21 21 -177.1911 -43.9119 59.8547 -166.866 -57.6183 75.661 -51.2659 -164.1364 73.5756 81.3324 -31.5381 -153.8261 -73.1653 37.0407 152.5261 -97.2679 -19.7593 91.6003 -137.9241 -62.5062 53.9506 44.0479 171.7583 -50.2131 77.4973 167.6498 -64.6398 81.8111 -26.0899 -171.5555 80.5435 51.7569 -66.5164 -87.5945 154.1322 -122.3174 109.0552 13.4863 125.6669 -2.9605 -98.5295 34.1189 -75.393 -136.5993 -4.0136 -61.0514 -179.819 47.6744 -28.9051 92.7558 95.3129 -143.0262 -131.1719 -9.511 131.6432 -33.6528 74.8873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00052 0.00062 0.00070 0.00134 0.00221 0.00242 0.00271 0.00328 0.00417 0.00447 0.00503 0.00548 0.00571 0.00695 0.00769 0.00867 0.00954 0.01009 0.01124 0.01141 0.01282 0.01383 0.01442 0.01511 0.01653 0.01683 0.01696 0.01786 0.01861 0.02036 0.02101 0.02240 0.02251 0.02441 0.02555 0.02581 0.02710 0.02855 0.02974 0.03126 0.03210 0.03458 0.03734 0.03842 0.04401 0.05270 0.05403 0.05484 0.05957 0.06446 0.06751 0.07172 0.08169 0.08949 0.09799 0.10162 0.10405 0.12179 0.13197 0.16190 0.18870 0.21200 0.22599 0.28041 0.31826 0.33255 0.37564 0.40669 0.41007 0.41641 0.41856 0.42541 0.43588 0.46981 0.47785 0.49213 0.49249 0.49751 0.50062 0.50767 0.51822 0.53712 0.53978 0.54465 0.54468 0.61379 Angle between quadratic step and forces= 76.76 degrees. 1 2 3 0.00089201 0.00000127 0.00000000 0.00000112 0.00000046 0.00000046 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 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 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 2.58992 2.63487 2.68998 2.89085 1.95046 1.88933 2.84450 3.08987 3.59566 1.83943 1.87867 3.15438 3.17236 1.87955 1.88976 1.81976 3.07255 1.85201 1.88258 3.42728 3.17587 1.81547 1.83181 1.81817 3.53591 3.53634 1.81592 1.83424 1.84423 1.82817 1.84388 1.83647 2.00085 1.93732 1.86806 1.91177 1.85546 1.88472 2.01034 2.00086 1.96761 2.79588 1.57302 1.91472 1.98103 1.95244 2.13041 1.88895 1.79603 1.82180 1.85992 2.63625 1.86762 1.87645 2.23413 1.95497 1.81885 1.88430 1.87153 1.76705 1.87632 2.13108 2.13490 1.63928 2.35971 1.81357 1.86737 1.83504 1.80093 1.83490 2.80464 1.97738 1.99854 1.83802 3.24697 3.08446 2.98596 2.95926 2.90360 2.94283 2.94808 3.15880 3.09917 3.09642 3.15319 3.07501 2.96563 3.18666 -3.09257 -0.76641 1.04466 -2.91236 -1.00563 1.32053 -0.89476 -2.86472 1.28414 1.41952 -0.55044 -2.68477 -1.27698 0.64648 2.66208 -1.69764 -0.34487 1.59873 -2.40723 -1.09094 0.94161 0.76878 2.99775 -0.87638 1.35258 2.92604 -1.12818 1.42787 -0.45536 -2.99421 1.40575 0.90333 -1.16093 -1.52881 2.69011 -2.13484 1.90337 0.23538 2.19330 -0.05167 -1.71966 0.59549 -1.31586 -2.38411 -0.07005 -1.06555 -3.13843 0.83207 -0.50449 1.61889 1.66352 -2.49628 -2.28938 -0.16600 2.29761 -0.58735 1.30703 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00005 -0.00019 0.00023 0.00005 -0.00045 -0.00003 -0.00023 -0.00000 -0.00010 0.00031 -0.00047 0.00007 -0.00009 -0.00001 0.00042 -0.00006 0.00003 0.00016 -0.00044 -0.00002 0.00001 -0.00001 -0.00066 -0.00100 -0.00005 -0.00006 0.00004 -0.00002 0.00003 -0.00005 -0.00006 -0.00006 0.00008 -0.00012 0.00002 0.00016 0.00011 0.00012 0.00029 0.00036 -0.00054 -0.00043 0.00029 0.00102 -0.00025 -0.00016 -0.00001 -0.00061 0.00025 0.00002 -0.00029 0.00005 0.00035 0.00048 -0.00011 -0.00085 -0.00003 0.00053 -0.00015 -0.00132 0.00106 -0.00010 0.00152 0.00027 0.00032 0.00008 0.00016 -0.00011 0.00072 0.00013 0.00070 0.00006 -0.00011 0.00055 -0.00041 0.00015 0.00004 0.00033 0.00029 -0.00012 -0.00065 0.00010 -0.00056 0.00001 -0.00032 -0.00004 -0.00067 0.00001 -0.00065 0.00003 -0.00061 0.00007 0.00039 -0.00050 -0.00015 0.00115 0.00026 0.00061 0.00013 0.00023 -0.00051 -0.00041 -0.00502 -0.00556 -0.00490 0.00636 0.00552 -0.00033 -0.00028 0.00019 0.00023 -0.00040 -0.00035 -0.00136 -0.00131 -0.00149 -0.00145 -0.00030 -0.00086 -0.00058 -0.00114 -0.00268 -0.00125 -0.00130 -0.00236 -0.00094 -0.00098 0.00106 0.00165 -0.00444 -0.00148 -0.00131 -0.00095 -0.00141 -0.00001 0.00106 0.00068 0.00174 -0.00054 0.00053 0.00302 0.00157 0.00174 0.00000 0.00008 -0.00005 -0.00019 0.00023 0.00005 -0.00045 -0.00003 -0.00023 -0.00000 -0.00010 0.00031 -0.00047 0.00007 -0.00009 -0.00001 0.00042 -0.00006 0.00003 0.00016 -0.00044 -0.00002 0.00001 -0.00001 -0.00066 -0.00100 -0.00005 -0.00006 0.00004 -0.00002 0.00003 -0.00005 -0.00006 -0.00006 0.00008 -0.00012 0.00002 0.00016 0.00011 0.00012 0.00029 0.00036 -0.00054 -0.00043 0.00029 0.00102 -0.00025 -0.00016 -0.00001 -0.00061 0.00025 0.00002 -0.00029 0.00005 0.00035 0.00048 -0.00011 -0.00085 -0.00003 0.00053 -0.00015 -0.00132 0.00106 -0.00010 0.00152 0.00027 0.00032 0.00008 0.00016 -0.00011 0.00072 0.00013 0.00070 0.00006 -0.00011 0.00055 -0.00041 0.00015 0.00004 0.00033 0.00029 -0.00012 -0.00065 0.00010 -0.00056 0.00001 -0.00032 -0.00004 -0.00067 0.00001 -0.00065 0.00003 -0.00061 0.00007 0.00039 -0.00050 -0.00015 0.00115 0.00026 0.00061 0.00013 0.00023 -0.00051 -0.00041 -0.00502 -0.00556 -0.00490 0.00636 0.00552 -0.00033 -0.00028 0.00019 0.00023 -0.00040 -0.00035 -0.00136 -0.00131 -0.00149 -0.00145 -0.00030 -0.00086 -0.00058 -0.00114 -0.00268 -0.00125 -0.00130 -0.00236 -0.00094 -0.00098 0.00106 0.00165 -0.00444 -0.00148 -0.00131 -0.00095 -0.00141 -0.00001 0.00106 0.00068 0.00174 -0.00054 0.00053 0.00302 0.00157 0.00174 2.58993 2.63495 2.68993 2.89066 1.95069 1.88938 2.84404 3.08983 3.59543 1.83943 1.87856 3.15469 3.17189 1.87962 1.88966 1.81976 3.07297 1.85195 1.88261 3.42743 3.17544 1.81545 1.83182 1.81816 3.53525 3.53534 1.81586 1.83419 1.84427 1.82815 1.84391 1.83642 2.00079 1.93726 1.86814 1.91166 1.85549 1.88488 2.01045 2.00098 1.96790 2.79624 1.57248 1.91429 1.98132 1.95346 2.13016 1.88879 1.79602 1.82119 1.86017 2.63627 1.86733 1.87649 2.23448 1.95545 1.81874 1.88345 1.87150 1.76758 1.87617 2.12976 2.13596 1.63918 2.36123 1.81384 1.86768 1.83513 1.80110 1.83479 2.80537 1.97750 1.99924 1.83808 3.24685 3.08502 2.98555 2.95941 2.90363 2.94316 2.94837 3.15869 3.09853 3.09652 3.15263 3.07502 2.96531 3.18661 -3.09324 -0.76639 1.04401 -2.91233 -1.00624 1.32060 -0.89437 -2.86522 1.28399 1.42067 -0.55018 -2.68416 -1.27685 0.64671 2.66157 -1.69805 -0.34988 1.59316 -2.41213 -1.08458 0.94714 0.76845 2.99747 -0.87620 1.35281 2.92565 -1.12853 1.42651 -0.45667 -2.99570 1.40430 0.90303 -1.16179 -1.52939 2.68897 -2.13752 1.90212 0.23408 2.19094 -0.05261 -1.72064 0.59655 -1.31421 -2.38854 -0.07153 -1.06685 -3.13938 0.83067 -0.50450 1.61995 1.66420 -2.49453 -2.28992 -0.16547 2.30063 -0.58579 1.30877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.004871 0.000893 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.762695e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1092.2799899440 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0341099397 0.000000 1.370528 0.000000 1.394312 2.327201 0.000000 1.423476 2.302813 2.301701 0.000000 1.529772 2.333832 2.341443 2.389838 0.000000 2.179287 3.263969 2.641972 2.674324 1.032141 0.000000 2.148280 2.518048 3.232995 2.782670 0.999788 1.691902 0.000000 3.516743 3.603901 4.866460 3.105523 3.211178 3.590791 2.511525 0.000000 5.269282 5.832312 6.157986 5.372038 3.914291 3.597762 3.343032 3.703995 0.000000 4.380520 5.042493 5.430105 3.466022 4.049844 3.851920 3.727353 2.233945 3.752327 0.000000 3.521536 3.448850 4.765993 3.851389 2.633335 3.177927 1.635087 1.902740 2.976214 3.663616 0.000000 4.266316 4.359034 5.416113 4.564832 3.127018 3.420808 2.185458 2.457196 2.139507 3.779264 1.000017 0.000000 3.414174 4.656424 3.495036 3.552131 2.533896 1.505243 3.107078 4.579054 3.798351 4.099479 4.384302 4.389938 0.000000 3.607099 4.864862 3.306889 3.945176 2.889195 1.971085 3.644118 5.388314 4.615988 5.020189 5.071716 5.128722 0.980043 0.000000 3.895754 3.490771 5.118610 4.402737 3.153019 3.862900 2.203811 2.548163 3.713318 4.535888 0.962977 1.590543 5.171248 5.770083 0.000000 3.445594 4.761834 3.543116 3.197622 2.927719 2.000779 3.496643 4.500569 4.253074 3.662021 4.718096 4.810936 0.996219 1.584193 5.558471 0.000000 5.440897 5.779332 6.417739 5.679960 4.087157 4.004087 3.348958 3.693836 0.994148 4.252211 2.607165 1.625923 4.488585 5.250907 3.147716 5.002107 0.000000 6.355319 6.646521 7.364199 6.519417 5.034287 4.940432 4.266515 4.267126 1.576731 4.713976 3.332921 2.343122 5.332476 6.114258 3.773286 5.803327 0.960707 0.000000 3.647191 3.891781 4.925560 2.853479 3.604836 3.852218 3.119583 0.973386 4.245372 1.678741 2.837771 3.342098 4.655807 5.475663 3.501655 4.366832 4.407455 4.950596 0.000000 2.893406 3.191125 4.128703 1.962396 3.192565 3.511800 2.929961 1.533113 4.736851 2.182085 3.097560 3.765573 4.393522 5.103932 3.706468 4.047711 4.936983 5.596254 0.969352 0.000000 4.896370 5.735640 5.779615 3.991257 4.451462 4.024838 4.249058 3.149640 3.750216 0.994617 4.336937 4.293484 3.898492 4.826371 5.261861 3.385411 4.435941 4.851545 2.662948 3.056789 0.000000 5.779659 6.561323 6.675881 4.782771 5.394427 4.986924 5.145461 3.742618 4.366292 1.575408 5.065779 4.979456 4.804584 5.721337 5.958748 4.248955 5.027257 5.295061 3.170480 3.668562 0.962134 0.000000 3.759543 4.892446 2.813244 4.394548 3.552579 3.036287 4.503303 6.502224 6.215723 6.433291 6.104194 6.349167 2.712990 1.813636 6.624950 3.064006 6.710457 7.624255 6.590042 6.011876 6.365340 7.267873 0.000000 4.438006 5.431997 3.399643 5.226098 4.202965 3.780400 5.129341 7.285286 6.821648 7.336541 6.714418 6.937392 3.520417 2.585733 7.152779 3.975358 7.258517 8.166663 7.439365 6.862562 7.276753 8.186081 0.960941 0.000000 2.993382 4.061932 1.895329 3.732876 3.092436 2.822493 4.086063 6.056025 6.289780 6.204273 5.720426 6.108311 2.942317 2.253401 6.176088 3.195929 6.701010 7.644793 6.139209 5.473459 6.275875 7.192441 0.970641 1.552648 0.000000 3.800412 5.044867 4.032979 2.911314 3.819148 3.179564 4.272296 4.428996 5.144030 3.109331 5.283802 5.516647 2.654910 3.168843 6.145786 1.680600 5.889017 6.606924 3.940501 3.552664 2.810749 3.493885 4.256461 5.212803 4.179975 0.000000 4.161310 5.287166 4.663119 3.172107 4.027669 3.436211 4.258640 3.952947 4.687999 2.283891 4.988100 5.143156 3.015292 3.734317 5.894081 2.152580 5.444684 6.073174 3.400729 3.228127 1.871122 2.517980 5.037813 5.989543 4.961092 0.975925 0.000000 3.114482 4.298383 3.398782 2.070547 3.470002 3.063824 3.957669 4.082893 5.432053 3.148584 5.021152 5.423760 2.973801 3.417251 5.806269 2.121808 6.056875 6.824086 3.564219 2.977259 3.149575 3.859297 4.222166 5.175880 3.927147 0.967423 1.543132 0.000000 5.140473 6.035645 5.829030 4.983087 3.942258 3.262376 3.720101 4.057904 1.669228 3.227268 3.914670 3.372132 2.853354 3.738242 4.810639 3.088918 2.655216 3.146448 4.254763 4.608002 2.834461 3.487403 5.516431 6.224932 5.718588 3.912443 3.463386 4.431771 0.000000 4.998427 5.905625 5.769441 4.579560 4.023121 3.393249 3.796434 3.621551 2.242013 2.368742 3.944655 3.555342 3.039325 3.994789 4.891891 2.967786 3.144711 3.595719 3.624953 4.016451 1.871350 2.520507 5.748182 6.548974 5.858127 3.362466 2.735376 3.881671 0.975740 0.000000 4.654781 5.676387 5.155322 4.610945 3.457091 2.618203 3.470413 4.303878 2.253126 3.555545 4.063911 3.664964 1.951976 2.789928 4.944868 2.322446 3.163639 3.816565 4.479343 4.632552 3.174488 3.950858 4.580081 5.280617 4.845182 3.460945 3.249348 3.991713 0.971817 1.548313 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7032,-1.1695,.1561;-1.7475,-2.53,-.0038;-2.916,-.5184,-.0658;-1.2056,-.8232,1.444;-.7268,-.6271,-.8891;-.5628,.3912,-.8504;.1195,-1.1515,-.9807;1.6771,-1.8258,.8705;2.926,.5072,-1.7212;2.101,.1019,1.9168;1.5088,-2.013,-1.0155;2.2126,-1.4983,-1.5051;-.4703,1.8887,-.7292;-1.3263,2.1914,-1.098;1.4166,-2.8736,-1.4376;-.5069,2.0603,.2515;3.1405,-.3473,-2.1818;4.0892,-.3647,-2.3318;1.5524,-1.478,1.771;.5908,-1.4729,1.8932;2.2681,1.0823,1.9258;2.9522,1.2488,2.5816;-3.1055,1.9675,-1.3693;-3.7006,2.0778,-2.1157;-3.2925,1.0966,-.9837;-.4099,1.9357,1.9246;.5291,1.7472,2.1122;-.8758,1.1088,2.1117;2.3804,1.7981,-.8145;2.4294,1.6421,.1475;1.4578,2.0505,-.9868; 0.5240216 0.3750259 0.3382398 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 NBasis= 394 RedAO= T EigKep= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99418602333 -1012.99418602 1 1.009873976966e+03 -4.586172088936e+03 1.471058045942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T 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= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.82% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.40D+01 9.19D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.60D+00 1.59D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.94D-02 1.96D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.63D-04 1.11D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.56D-07 3.50D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.12D-10 1.06D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.47D-13 2.68D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.46D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.534 -1.635 93.646 0.633 0.751 88.528 111.935 -0.907 111.450 1.142 0.771 106.250 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10055.200S Fri Sep 30 00:29:32 2022 -24.66043 -24.65701 -24.64672 -19.18422 -19.16858 -19.15279 -19.14698 -19.14665 -19.14307 -19.13949 -19.13401 -19.12959 -6.87805 -1.21390 -1.17220 -1.16809 -1.08452 -1.05732 -1.04708 -1.04180 -1.03394 -1.03098 -1.02499 -1.01881 -1.01232 -0.61170 -0.60262 -0.58661 -0.57025 -0.56826 -0.55915 -0.55750 -0.55417 -0.54755 -0.54199 -0.53318 -0.51590 -0.50646 -0.47220 -0.45843 -0.44503 -0.43529 -0.43173 -0.42228 -0.41569 -0.41148 -0.40954 -0.40465 -0.39817 -0.39157 -0.38310 -0.37944 -0.37400 -0.36749 -0.35349 -0.34974 -0.34311 -0.33900 -0.33722 -0.32997 -0.32741 -0.02089 0.00398 0.00977 0.02476 0.03972 0.05012 0.05696 0.06838 0.07787 0.08357 0.09663 0.10441 0.11306 0.11326 0.11898 0.12378 0.13222 0.13345 0.14307 0.15179 0.15510 0.16305 0.16936 0.17053 0.17593 0.17963 0.18607 0.19289 0.19762 0.20230 0.20666 0.21161 0.21429 0.22446 0.22911 0.23263 0.23524 0.23864 0.24753 0.25186 0.25485 0.25577 0.26542 0.26630 0.26919 0.27412 0.27755 0.28568 0.28685 0.29175 0.29484 0.29717 0.30323 0.30774 0.32106 0.32807 0.33713 0.34759 0.34945 0.36327 0.37361 0.38401 0.39208 0.40107 0.41839 0.42889 0.43881 0.44647 0.45242 0.46826 0.48228 0.48934 0.49443 0.50363 0.51943 0.52375 0.52893 0.53368 0.54422 0.55532 0.55811 0.56638 0.57256 0.58261 0.58853 0.59229 0.60674 0.61568 0.62854 0.63942 0.64669 0.65355 0.67026 0.68544 0.69708 0.77421 0.91534 0.92672 0.93415 0.95014 0.96127 0.96256 0.96881 0.97851 0.98898 0.99435 1.00240 1.00786 1.01612 1.02029 1.03011 1.03410 1.05083 1.05770 1.06537 1.07102 1.07618 1.08286 1.09256 1.09419 1.10150 1.11738 1.13514 1.17470 1.19145 1.20785 1.23263 1.24972 1.25319 1.27571 1.28071 1.29451 1.29772 1.30791 1.32389 1.32549 1.33717 1.34445 1.36092 1.36137 1.36936 1.38208 1.38809 1.39003 1.39842 1.41412 1.41703 1.42951 1.43779 1.44286 1.44614 1.45407 1.46886 1.47120 1.48486 1.50195 1.50602 1.51661 1.52366 1.54123 1.54895 1.55370 1.57215 1.58184 1.61292 1.62142 1.63685 1.64624 1.67477 1.69414 1.70663 1.71650 1.72512 1.74706 1.76188 1.76535 1.79154 1.80064 1.81964 1.86234 1.88749 1.93774 1.99514 2.00447 2.01322 2.01571 2.03687 2.06740 2.11181 2.12381 2.16707 2.20352 2.21637 2.22708 2.24747 2.25619 2.26672 2.27960 2.29903 2.31677 2.34709 2.35311 2.37692 2.38783 2.39758 2.44944 2.45621 2.47269 2.51931 2.56193 2.60245 2.61580 2.64799 2.68330 2.68738 2.71019 2.72465 2.73154 2.76931 2.78132 2.82370 2.83992 2.88410 2.90952 3.05529 3.07334 3.08622 3.09866 3.10009 3.10682 3.11173 3.11934 3.13375 3.14410 3.14735 3.15771 3.16555 3.17205 3.18653 3.19607 3.21825 3.23559 3.28202 3.29360 3.29857 3.30321 3.31540 3.33058 3.34120 3.36939 3.43983 3.62311 3.66087 3.67596 3.69109 3.69760 3.71181 3.73738 3.74177 3.77190 3.79253 3.79916 3.80640 3.82055 3.83235 3.83831 3.87092 3.87997 3.88450 3.89107 3.90136 3.90340 3.91260 3.91989 3.92452 3.95440 3.97007 3.98540 4.07517 4.24434 4.26651 4.39453 4.63149 4.65709 4.94393 4.95560 4.99338 5.00024 5.00472 5.01335 5.03537 5.05072 5.10956 5.33288 5.36713 5.39015 5.39739 5.40305 5.42792 5.43553 5.47665 5.49266 5.63238 5.63732 5.64231 5.65027 5.65282 5.66017 5.67260 5.70609 5.77095 6.31533 6.32554 6.36950 6.40167 6.43421 6.44237 6.48415 6.61519 6.66048 14.54355 49.85088 49.86100 49.88929 49.90589 49.91475 49.91746 49.92479 49.94003 49.96177 66.83151 66.84304 66.84774 1-A. Mulliken charges: 1 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.884552 -0.294716 -0.361166 -0.426847 -0.870685 0.571998 0.513666 0.333230 0.417093 0.409168 -0.778890 0.441687 -0.886776 0.421564 0.307629 0.411594 -0.703861 0.289760 -0.562988 0.262147 -0.766277 0.310406 -0.603545 0.293563 0.298925 -0.574768 0.344645 0.274910 -0.649347 0.358528 0.334801 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.884552 -0.294716 -0.361166 -0.426847 0.214979 -0.029573 -0.053618 0.002991 0.032389 -0.046703 -0.011057 0.044787 0.043982 0.00000 1.42163224e+00 -8.89111949e-02 -8.11815988e-01 9.75344056e+01 -1.63549002e+00 9.36455294e+01 6.33364309e-01 7.51063046e-01 8.85282009e+01 0.0007 0.0009 0.0012 2.5425 4.4442 5.5285 37.0049 44.9791 51.6644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0003 44.9787 51.6638 55.3804 65.2417 68.7624 77.7380 87.7211 93.1457 106.5175 118.1966 138.2458 144.7671 147.6259 159.0980 176.5809 189.4348 216.9447 219.5391 241.6354 244.5993 271.1364 294.4344 297.6178 303.6341 338.2356 341.1187 343.7546 359.0115 386.6003 401.3231 420.8093 454.5181 486.1184 489.5318 498.2735 501.9807 515.5461 534.1344 547.9283 553.8009 574.8547 583.6448 661.2401 673.8610 727.3500 732.7961 745.4461 786.4736 829.8848 897.8456 932.1748 950.6902 967.8834 1010.3154 1041.9773 1052.3360 1115.0851 1228.1129 1350.0520 1627.6259 1644.1884 1648.5491 1672.1000 1681.6932 1692.0301 1708.4123 1716.7903 1742.5870 2567.7748 3073.4816 3180.6118 3227.0250 3246.4575 3273.8870 3543.0037 3591.4611 3623.4599 3659.4170 3705.1116 3715.7193 3759.3091 3795.7643 3865.9939 3876.0016 3893.5992 3902.0667 7.3014 6.2572 5.4532 8.0839 5.7395 6.4342 6.9485 7.3276 6.3728 8.4426 6.3563 2.1222 3.3616 6.0748 2.5711 5.4028 4.9554 3.3611 3.8246 4.1596 1.8341 6.2117 5.6658 5.3858 4.3880 1.9546 2.2861 3.1840 1.1652 1.3281 5.0989 1.0560 1.1196 2.7410 1.2705 1.7815 2.7653 2.1670 1.2550 1.1464 1.1158 1.0728 1.0838 1.0631 1.0921 1.2665 3.5298 1.1280 1.0849 1.0747 7.7702 1.0919 1.0747 1.0973 1.0802 3.3458 1.1091 2.7103 1.3136 1.2969 1.0819 1.0749 1.0744 1.0716 1.0739 1.0672 1.0695 1.0695 1.0601 1.0973 1.0698 1.0680 1.0704 1.0668 1.0654 1.0657 1.0596 1.0539 1.0549 1.0741 1.0548 1.0726 1.0700 1.0661 1.0663 1.0667 1.0739 0.0059 0.0075 0.0086 0.0146 0.0144 0.0179 0.0247 0.0332 0.0326 0.0564 0.0523 0.0239 0.0415 0.0780 0.0383 0.0993 0.1048 0.0932 0.1086 0.1431 0.0647 0.2691 0.2894 0.2811 0.2384 0.1318 0.1567 0.2217 0.0885 0.1170 0.4839 0.1102 0.1363 0.3816 0.1794 0.2606 0.4105 0.3393 0.2109 0.2028 0.2016 0.2089 0.2175 0.2739 0.2922 0.3948 1.1168 0.3693 0.3954 0.4361 3.6905 0.5590 0.5723 0.6056 0.6496 2.1403 0.7236 1.9856 1.1673 1.3927 1.6887 1.7121 1.7204 1.7653 1.7894 1.8001 1.8391 1.8573 1.8967 4.2627 5.9539 6.3659 6.5675 6.6242 6.7283 7.8816 8.0527 8.1530 8.3230 8.6878 8.5804 8.9313 9.0833 9.3883 9.4388 9.5274 9.6335 2.8137 1.8712 0.8596 0.2639 2.3007 0.4371 0.5281 3.4812 4.9374 1.6394 0.8937 84.5634 9.3983 2.4579 44.0959 0.5815 3.7318 33.5959 2.5388 27.6930 88.1953 33.8102 42.3997 25.2159 11.7966 96.2848 4.6757 22.8788 46.7902 58.3957 61.2351 34.0956 33.4220 38.3722 62.4893 64.4832 15.8654 5.9276 172.2095 32.0494 105.2893 71.2596 28.5979 66.9927 150.5184 134.2949 142.1598 160.6102 209.7723 176.6632 263.4810 70.7348 72.1355 240.2070 203.5326 320.8247 39.7499 271.2883 333.4727 86.6012 66.3960 104.4531 61.3363 169.6190 56.7129 32.2041 64.9357 0.0944 41.6035 1731.5210 1335.5443 611.8159 1072.5534 1457.8645 1284.2793 766.5725 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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) 0 1-A -1012.994186 2.056E-9 1.557E-5 0.2426715 0.2674742 -1012.7267118 -1012.7257677 -1012.8051079 7.8038742,-12.2966382,4.4927639,-1.1460067,4.9341512,-2.5614943 C01 [X(B1F3H18O9)] 1.3898266 0.844566 -0.2075543 1.9111546 0.0072989 0.1086877 0.0817015 1.9186954 0.101594 0.1197572 0.0801903 1.8484126 -0.5801597 0.2002243 0.1100391 0.1505932 -0.8553784 -0.2500658 0.0918207 -0.2547729 -0.5988818 -1.1007684 0.1161975 -0.2326384 0.1270696 -0.5820786 0.0290415 -0.2221869 0.0285887 -0.5137268 -0.5885547 -0.0068793 -0.0665226 -0.0035434 -0.5382954 0.0389946 -0.0995845 0.0260297 -1.1023013 -1.1654277 -0.0074159 0.1236807 0.0294968 -1.1785318 -0.1335302 0.1668945 -0.1058523 -0.613257 0.4654008 -0.4130238 -0.1855376 -0.4068389 0.9389947 0.3587987 -0.1981488 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF38 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1092.2799899440 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0341099397 0.000000 1.370528 0.000000 1.394312 2.327201 0.000000 1.423476 2.302813 2.301701 0.000000 1.529772 2.333832 2.341443 2.389838 0.000000 2.179287 3.263969 2.641972 2.674324 1.032141 0.000000 2.148280 2.518048 3.232995 2.782670 0.999788 1.691902 0.000000 3.516743 3.603901 4.866460 3.105523 3.211178 3.590791 2.511525 0.000000 5.269282 5.832312 6.157986 5.372038 3.914291 3.597762 3.343032 3.703995 0.000000 4.380520 5.042493 5.430105 3.466022 4.049844 3.851920 3.727353 2.233945 3.752327 0.000000 3.521536 3.448850 4.765993 3.851389 2.633335 3.177927 1.635087 1.902740 2.976214 3.663616 0.000000 4.266316 4.359034 5.416113 4.564832 3.127018 3.420808 2.185458 2.457196 2.139507 3.779264 1.000017 0.000000 3.414174 4.656424 3.495036 3.552131 2.533896 1.505243 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4.086063 6.056025 6.289780 6.204273 5.720426 6.108311 2.942317 2.253401 6.176088 3.195929 6.701010 7.644793 6.139209 5.473459 6.275875 7.192441 0.970641 1.552648 0.000000 3.800412 5.044867 4.032979 2.911314 3.819148 3.179564 4.272296 4.428996 5.144030 3.109331 5.283802 5.516647 2.654910 3.168843 6.145786 1.680600 5.889017 6.606924 3.940501 3.552664 2.810749 3.493885 4.256461 5.212803 4.179975 0.000000 4.161310 5.287166 4.663119 3.172107 4.027669 3.436211 4.258640 3.952947 4.687999 2.283891 4.988100 5.143156 3.015292 3.734317 5.894081 2.152580 5.444684 6.073174 3.400729 3.228127 1.871122 2.517980 5.037813 5.989543 4.961092 0.975925 0.000000 3.114482 4.298383 3.398782 2.070547 3.470002 3.063824 3.957669 4.082893 5.432053 3.148584 5.021152 5.423760 2.973801 3.417251 5.806269 2.121808 6.056875 6.824086 3.564219 2.977259 3.149575 3.859297 4.222166 5.175880 3.927147 0.967423 1.543132 0.000000 5.140473 6.035645 5.829030 4.983087 3.942258 3.262376 3.720101 4.057904 1.669228 3.227268 3.914670 3.372132 2.853354 3.738242 4.810639 3.088918 2.655216 3.146448 4.254763 4.608002 2.834461 3.487403 5.516431 6.224932 5.718588 3.912443 3.463386 4.431771 0.000000 4.998427 5.905625 5.769441 4.579560 4.023121 3.393249 3.796434 3.621551 2.242013 2.368742 3.944655 3.555342 3.039325 3.994789 4.891891 2.967786 3.144711 3.595719 3.624953 4.016451 1.871350 2.520507 5.748182 6.548974 5.858127 3.362466 2.735376 3.881671 0.975740 0.000000 4.654781 5.676387 5.155322 4.610945 3.457091 2.618203 3.470413 4.303878 2.253126 3.555545 4.063911 3.664964 1.951976 2.789928 4.944868 2.322446 3.163639 3.816565 4.479343 4.632552 3.174488 3.950858 4.580081 5.280617 4.845182 3.460945 3.249348 3.991713 0.971817 1.548313 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7032,-1.1695,.1561;-1.7475,-2.53,-.0038;-2.916,-.5184,-.0658;-1.2056,-.8232,1.444;-.7268,-.6271,-.8891;-.5628,.3912,-.8504;.1195,-1.1515,-.9807;1.6771,-1.8258,.8705;2.926,.5072,-1.7212;2.101,.1019,1.9168;1.5088,-2.013,-1.0155;2.2126,-1.4983,-1.5051;-.4703,1.8887,-.7292;-1.3263,2.1914,-1.098;1.4166,-2.8736,-1.4376;-.5069,2.0603,.2515;3.1405,-.3473,-2.1818;4.0892,-.3647,-2.3318;1.5524,-1.478,1.771;.5908,-1.4729,1.8932;2.2681,1.0823,1.9258;2.9522,1.2488,2.5816;-3.1055,1.9675,-1.3693;-3.7006,2.0778,-2.1157;-3.2925,1.0966,-.9837;-.4099,1.9357,1.9246;.5291,1.7472,2.1122;-.8758,1.1088,2.1117;2.3804,1.7981,-.8145;2.4294,1.6421,.1475;1.4578,2.0505,-.9868; 0.5240216 0.3750259 0.3382398 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 NBasis= 394 RedAO= T EigKep= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99418602331 -1012.99418602 1 1.009873980136e+03 -4.586172089512e+03 1.471058043348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT92.600S Fri Sep 30 00:29:43 2022 -24.66043 -24.65701 -24.64672 -19.18422 -19.16858 -19.15279 -19.14698 -19.14665 -19.14307 -19.13949 -19.13401 -19.12959 -6.87805 -1.21390 -1.17220 -1.16809 -1.08452 -1.05732 -1.04708 -1.04180 -1.03394 -1.03098 -1.02499 -1.01881 -1.01232 -0.61170 -0.60262 -0.58661 -0.57025 -0.56826 -0.55915 -0.55750 -0.55417 -0.54755 -0.54199 -0.53318 -0.51590 -0.50646 -0.47220 -0.45843 -0.44503 -0.43529 -0.43173 -0.42228 -0.41569 -0.41148 -0.40954 -0.40465 -0.39817 -0.39157 -0.38310 -0.37944 -0.37400 -0.36749 -0.35349 -0.34974 -0.34311 -0.33900 -0.33722 -0.32997 -0.32741 -0.02089 0.00398 0.00977 0.02476 0.03972 0.05012 0.05696 0.06838 0.07787 0.08357 0.09663 0.10441 0.11306 0.11326 0.11898 0.12378 0.13222 0.13345 0.14307 0.15179 0.15510 0.16305 0.16936 0.17053 0.17593 0.17963 0.18607 0.19289 0.19762 0.20230 0.20666 0.21161 0.21429 0.22446 0.22911 0.23263 0.23524 0.23864 0.24753 0.25186 0.25485 0.25577 0.26542 0.26630 0.26919 0.27412 0.27755 0.28568 0.28685 0.29175 0.29484 0.29717 0.30323 0.30774 0.32106 0.32807 0.33713 0.34759 0.34945 0.36327 0.37361 0.38401 0.39208 0.40107 0.41839 0.42889 0.43881 0.44647 0.45242 0.46826 0.48228 0.48934 0.49443 0.50363 0.51943 0.52375 0.52893 0.53368 0.54422 0.55532 0.55811 0.56638 0.57256 0.58261 0.58853 0.59229 0.60674 0.61568 0.62854 0.63942 0.64669 0.65355 0.67026 0.68544 0.69708 0.77421 0.91534 0.92672 0.93415 0.95014 0.96127 0.96256 0.96881 0.97851 0.98898 0.99435 1.00240 1.00786 1.01612 1.02029 1.03011 1.03410 1.05083 1.05770 1.06537 1.07102 1.07618 1.08286 1.09256 1.09419 1.10150 1.11738 1.13514 1.17470 1.19145 1.20785 1.23263 1.24972 1.25319 1.27571 1.28071 1.29451 1.29772 1.30791 1.32389 1.32549 1.33717 1.34445 1.36092 1.36137 1.36936 1.38208 1.38809 1.39003 1.39842 1.41412 1.41703 1.42951 1.43779 1.44286 1.44614 1.45407 1.46886 1.47120 1.48486 1.50195 1.50602 1.51661 1.52366 1.54123 1.54895 1.55370 1.57215 1.58184 1.61292 1.62142 1.63685 1.64624 1.67477 1.69414 1.70663 1.71650 1.72512 1.74706 1.76188 1.76535 1.79154 1.80064 1.81964 1.86234 1.88749 1.93774 1.99514 2.00447 2.01322 2.01571 2.03687 2.06740 2.11181 2.12381 2.16707 2.20352 2.21637 2.22708 2.24747 2.25619 2.26672 2.27960 2.29903 2.31677 2.34709 2.35311 2.37692 2.38783 2.39758 2.44944 2.45621 2.47269 2.51931 2.56193 2.60245 2.61580 2.64799 2.68330 2.68738 2.71019 2.72465 2.73154 2.76931 2.78132 2.82370 2.83992 2.88410 2.90952 3.05529 3.07334 3.08622 3.09866 3.10009 3.10682 3.11173 3.11934 3.13375 3.14410 3.14735 3.15771 3.16555 3.17205 3.18653 3.19607 3.21825 3.23559 3.28202 3.29360 3.29857 3.30321 3.31540 3.33058 3.34120 3.36939 3.43983 3.62311 3.66087 3.67596 3.69109 3.69760 3.71181 3.73738 3.74177 3.77190 3.79253 3.79916 3.80640 3.82055 3.83235 3.83831 3.87092 3.87997 3.88450 3.89107 3.90136 3.90340 3.91260 3.91989 3.92452 3.95440 3.97007 3.98540 4.07517 4.24434 4.26651 4.39453 4.63149 4.65709 4.94393 4.95560 4.99338 5.00024 5.00472 5.01335 5.03537 5.05072 5.10955 5.33288 5.36713 5.39015 5.39739 5.40305 5.42792 5.43553 5.47665 5.49266 5.63238 5.63732 5.64231 5.65027 5.65282 5.66017 5.67260 5.70609 5.77095 6.31533 6.32554 6.36950 6.40167 6.43421 6.44237 6.48415 6.61519 6.66048 14.54355 49.85088 49.86100 49.88929 49.90589 49.91475 49.91746 49.92479 49.94003 49.96177 66.83151 66.84304 66.84774 1-A. Mulliken charges: 1 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.884552 -0.294716 -0.361166 -0.426847 -0.870685 0.571998 0.513666 0.333230 0.417093 0.409168 -0.778889 0.441687 -0.886776 0.421564 0.307629 0.411594 -0.703862 0.289760 -0.562988 0.262147 -0.766277 0.310406 -0.603545 0.293563 0.298925 -0.574767 0.344645 0.274909 -0.649347 0.358529 0.334801 -0.00000 3.6134 -0.2260 -2.0634 4.1672 -68.9935 -87.8915 -76.1573 -9.6106 8.2359 4.1468 8.6872 -10.2107 1.5234 -9.6106 8.2359 4.1468 39.1363 -31.6701 4.8280 14.2254 14.5674 -32.6721 0.7049 5.1074 -27.4324 40.5057 -1623.0714 -1273.8185 -943.5028 -91.9554 61.9892 -62.8247 29.5332 88.1336 2.5775 -581.4328 -333.2185 -356.8883 16.1684 21.7799 -5.5908 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.994186 RMSD=2.088e-09 Dipole=1.3898262,0.8445665,-0.2075538 Quadrupole=7.8038752,-12.2966366,4.4927613,-1.1460074,4.9341475,-2.5614911 PG=C01 [X(B1F3H18O9)] 0 -0.8748291234 -1.5583689864 -0.8889626028 0 -0.2227314256 -2.5701892948 -1.5441999093 0 -2.1997432178 -1.3710387725 -1.2809014249 0 -0.8172219656 -1.7434797995 0.5212495388 0 -0.1395789549 -0.2597355002 -1.2253557154 0 -0.5028818488 0.5848405018 -0.7562954331 0 0.8574780819 -0.3236219421 -1.1883228054 0 2.2365036494 -1.2123117443 0.7133280601 0 2.5702571111 2.3658531894 -0.1838456691 0 1.4951531638 -0.0546480157 2.4742150043 0 2.4766315663 -0.486306513 -1.0289906405 0 2.9050689307 0.4168297521 -1.0003615385 0 -1.174574389 1.7415195688 -0.0658759402 0 -2.0000761054 1.8549322957 -0.5817908962 0 2.8839017531 -0.9904758688 -1.741218613 0 -1.4423104258 1.3779788541 0.8221602547 0 3.24375506 1.9962230496 -0.8148002168 0 4.0899023207 2.3988683237 -0.6029755897 0 1.8194554778 -1.4286322185 1.5658284122 0 0.9726438557 -1.8318717359 1.3209782902 0 1.1577418691 0.7759147686 2.9050080398 0 1.5615741552 0.8291635477 3.7766654226 0 -3.3754994774 1.1709437657 -1.5459720227 0 -3.824323495 1.4134092134 -2.3603280532 0 -3.170055555 0.2242180302 -1.6063562079 0 -1.5580579534 0.4853984539 2.2414274654 0 -0.6890179603 0.5819771391 2.6748691464 0 -1.5826508708 -0.4287637521 1.9258160859 0 1.3297507693 2.7399400534 0.868543777 0 1.2986646054 2.157705717 1.6509158721 0 0.4412916946 2.6921779771 0.4776625964 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8748,-1.5584,-.889;-.2227,-2.5702,-1.5442;-2.1997,-1.371,-1.2809;-.8172,-1.7435,.5212;-.1396,-.2597,-1.2254;-.5029,.5848,-.7563;.8575,-.3236,-1.1883;2.2365,-1.2123,.7133;2.5703,2.3659,-.1838;1.4952,-.0546,2.4742;2.4766,-.4863,-1.029;2.9051,.4168,-1.0004;-1.1746,1.7415,-.0659;-2.0001,1.8549,-.5818;2.8839,-.9905,-1.7412;-1.4423,1.378,.8222;3.2438,1.9962,-.8148;4.0899,2.3989,-.603;1.8195,-1.4286,1.5658;.9726,-1.8319,1.321;1.1577,.7759,2.905;1.5616,.8292,3.7767;-3.3755,1.1709,-1.546;-3.8243,1.4134,-2.3603;-3.1701,.2242,-1.6064;-1.5581,.4854,2.2414;-.689,.582,2.6749;-1.5827,-.4288,1.9258;1.3298,2.7399,.8685;1.2987,2.1577,1.6509;.4413,2.6922,.4777; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF38 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1092.2799899440 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0341099397 0.000000 1.370528 0.000000 1.394312 2.327201 0.000000 1.423476 2.302813 2.301701 0.000000 1.529772 2.333832 2.341443 2.389838 0.000000 2.179287 3.263969 2.641972 2.674324 1.032141 0.000000 2.148280 2.518048 3.232995 2.782670 0.999788 1.691902 0.000000 3.516743 3.603901 4.866460 3.105523 3.211178 3.590791 2.511525 0.000000 5.269282 5.832312 6.157986 5.372038 3.914291 3.597762 3.343032 3.703995 0.000000 4.380520 5.042493 5.430105 3.466022 4.049844 3.851920 3.727353 2.233945 3.752327 0.000000 3.521536 3.448850 4.765993 3.851389 2.633335 3.177927 1.635087 1.902740 2.976214 3.663616 0.000000 4.266316 4.359034 5.416113 4.564832 3.127018 3.420808 2.185458 2.457196 2.139507 3.779264 1.000017 0.000000 3.414174 4.656424 3.495036 3.552131 2.533896 1.505243 3.107078 4.579054 3.798351 4.099479 4.384302 4.389938 0.000000 3.607099 4.864862 3.306889 3.945176 2.889195 1.971085 3.644118 5.388314 4.615988 5.020189 5.071716 5.128722 0.980043 0.000000 3.895754 3.490771 5.118610 4.402737 3.153019 3.862900 2.203811 2.548163 3.713318 4.535888 0.962977 1.590543 5.171248 5.770083 0.000000 3.445594 4.761834 3.543116 3.197622 2.927719 2.000779 3.496643 4.500569 4.253074 3.662021 4.718096 4.810936 0.996219 1.584193 5.558471 0.000000 5.440897 5.779332 6.417739 5.679960 4.087157 4.004087 3.348958 3.693836 0.994148 4.252211 2.607165 1.625923 4.488585 5.250907 3.147716 5.002107 0.000000 6.355319 6.646521 7.364199 6.519417 5.034287 4.940432 4.266515 4.267126 1.576731 4.713976 3.332921 2.343122 5.332476 6.114258 3.773286 5.803327 0.960707 0.000000 3.647191 3.891781 4.925560 2.853479 3.604836 3.852218 3.119583 0.973386 4.245372 1.678741 2.837771 3.342098 4.655807 5.475663 3.501655 4.366832 4.407455 4.950596 0.000000 2.893406 3.191125 4.128703 1.962396 3.192565 3.511800 2.929961 1.533113 4.736851 2.182085 3.097560 3.765573 4.393522 5.103932 3.706468 4.047711 4.936983 5.596254 0.969352 0.000000 4.896370 5.735640 5.779615 3.991257 4.451462 4.024838 4.249058 3.149640 3.750216 0.994617 4.336937 4.293484 3.898492 4.826371 5.261861 3.385411 4.435941 4.851545 2.662948 3.056789 0.000000 5.779659 6.561323 6.675881 4.782771 5.394427 4.986924 5.145461 3.742618 4.366292 1.575408 5.065779 4.979456 4.804584 5.721337 5.958748 4.248955 5.027257 5.295061 3.170480 3.668562 0.962134 0.000000 3.759543 4.892446 2.813244 4.394548 3.552579 3.036287 4.503303 6.502224 6.215723 6.433291 6.104194 6.349167 2.712990 1.813636 6.624950 3.064006 6.710457 7.624255 6.590042 6.011876 6.365340 7.267873 0.000000 4.438006 5.431997 3.399643 5.226098 4.202965 3.780400 5.129341 7.285286 6.821648 7.336541 6.714418 6.937392 3.520417 2.585733 7.152779 3.975358 7.258517 8.166663 7.439365 6.862562 7.276753 8.186081 0.960941 0.000000 2.993382 4.061932 1.895329 3.732876 3.092436 2.822493 4.086063 6.056025 6.289780 6.204273 5.720426 6.108311 2.942317 2.253401 6.176088 3.195929 6.701010 7.644793 6.139209 5.473459 6.275875 7.192441 0.970641 1.552648 0.000000 3.800412 5.044867 4.032979 2.911314 3.819148 3.179564 4.272296 4.428996 5.144030 3.109331 5.283802 5.516647 2.654910 3.168843 6.145786 1.680600 5.889017 6.606924 3.940501 3.552664 2.810749 3.493885 4.256461 5.212803 4.179975 0.000000 4.161310 5.287166 4.663119 3.172107 4.027669 3.436211 4.258640 3.952947 4.687999 2.283891 4.988100 5.143156 3.015292 3.734317 5.894081 2.152580 5.444684 6.073174 3.400729 3.228127 1.871122 2.517980 5.037813 5.989543 4.961092 0.975925 0.000000 3.114482 4.298383 3.398782 2.070547 3.470002 3.063824 3.957669 4.082893 5.432053 3.148584 5.021152 5.423760 2.973801 3.417251 5.806269 2.121808 6.056875 6.824086 3.564219 2.977259 3.149575 3.859297 4.222166 5.175880 3.927147 0.967423 1.543132 0.000000 5.140473 6.035645 5.829030 4.983087 3.942258 3.262376 3.720101 4.057904 1.669228 3.227268 3.914670 3.372132 2.853354 3.738242 4.810639 3.088918 2.655216 3.146448 4.254763 4.608002 2.834461 3.487403 5.516431 6.224932 5.718588 3.912443 3.463386 4.431771 0.000000 4.998427 5.905625 5.769441 4.579560 4.023121 3.393249 3.796434 3.621551 2.242013 2.368742 3.944655 3.555342 3.039325 3.994789 4.891891 2.967786 3.144711 3.595719 3.624953 4.016451 1.871350 2.520507 5.748182 6.548974 5.858127 3.362466 2.735376 3.881671 0.975740 0.000000 4.654781 5.676387 5.155322 4.610945 3.457091 2.618203 3.470413 4.303878 2.253126 3.555545 4.063911 3.664964 1.951976 2.789928 4.944868 2.322446 3.163639 3.816565 4.479343 4.632552 3.174488 3.950858 4.580081 5.280617 4.845182 3.460945 3.249348 3.991713 0.971817 1.548313 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7032,-1.1695,.1561;-1.7475,-2.53,-.0038;-2.916,-.5184,-.0658;-1.2056,-.8232,1.444;-.7268,-.6271,-.8891;-.5628,.3912,-.8504;.1195,-1.1515,-.9807;1.6771,-1.8258,.8705;2.926,.5072,-1.7212;2.101,.1019,1.9168;1.5088,-2.013,-1.0155;2.2126,-1.4983,-1.5051;-.4703,1.8887,-.7292;-1.3263,2.1914,-1.098;1.4166,-2.8736,-1.4376;-.5069,2.0603,.2515;3.1405,-.3473,-2.1818;4.0892,-.3647,-2.3318;1.5524,-1.478,1.771;.5908,-1.4729,1.8932;2.2681,1.0823,1.9258;2.9522,1.2488,2.5816;-3.1055,1.9675,-1.3693;-3.7006,2.0778,-2.1157;-3.2925,1.0966,-.9837;-.4099,1.9357,1.9246;.5291,1.7472,2.1122;-.8758,1.1088,2.1117;2.3804,1.7981,-.8145;2.4294,1.6421,.1475;1.4578,2.0505,-.9868; 0.5240216 0.3750259 0.3382398 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 NBasis= 394 RedAO= T EigKep= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99418602332 -1012.99418602 1 1.009873980136e+03 -4.586172089512e+03 1.471058043348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 1 Singlet-A 7.5722 163.74 0.0190 0.000 60 62 0.10833 61 62 0.67972 -1012.71591110 2 Singlet-A 7.6732 161.58 0.0312 0.000 59 62 0.11497 60 62 0.65896 60 63 0.10332 60 64 -0.13285 3 Singlet-A 7.7683 159.60 0.0506 0.000 59 62 0.67946 60 62 -0.10041 4 Singlet-A 7.8813 157.32 0.0228 0.000 57 62 0.64752 57 63 -0.12328 57 65 0.14247 58 62 0.12143 5 Singlet-A 7.9070 156.80 0.0544 0.000 57 62 -0.12737 58 62 0.54372 58 63 0.37789 58 64 0.14521 6 Singlet-A 8.0748 153.55 0.0471 0.000 56 62 0.64123 56 64 -0.26128 7 Singlet-A 8.2341 150.57 0.0427 0.000 54 62 -0.10869 55 62 0.53614 55 63 0.12689 58 62 0.24706 58 63 -0.27188 58 64 -0.12039 60 64 -0.10172 8 Singlet-A 8.3925 147.73 0.0091 0.000 54 62 0.37055 55 62 -0.15429 58 62 0.19808 58 63 -0.19515 60 63 -0.21764 61 63 0.33867 61 64 -0.19518 9 Singlet-A 8.4151 147.34 0.0188 0.000 54 62 -0.24198 55 62 0.15632 58 62 -0.18644 58 63 0.19898 61 63 0.45152 61 64 -0.30624 10 Singlet-A 8.4349 146.99 0.0366 0.000 54 62 0.39288 55 62 0.20093 58 62 -0.12369 58 63 0.11886 60 62 -0.11804 60 63 0.39473 60 64 -0.24409 11 Singlet-A 8.4627 146.51 0.0112 0.000 54 62 -0.19589 55 62 -0.26311 58 62 0.18485 58 63 -0.27976 60 63 0.44574 61 64 -0.20879 12 Singlet-A 8.5129 145.64 0.0025 0.000 55 62 -0.12590 60 64 -0.29345 61 63 0.34135 61 64 0.48647 13 Singlet-A 8.5531 144.96 0.0068 0.000 54 62 0.10798 55 62 0.11560 60 63 0.23609 60 64 0.54316 61 63 0.18504 61 64 0.22595 14 Singlet-A 8.6176 143.87 0.0131 0.000 59 63 -0.41059 59 64 0.54112 60 64 -0.11654 15 Singlet-A 8.7116 142.32 0.0141 0.000 53 62 0.11172 57 62 -0.14370 57 63 -0.19927 57 65 0.30510 57 66 -0.15210 60 65 0.13597 61 63 0.10952 61 65 0.45831 61 66 -0.13418 16 Singlet-A 8.7897 141.06 0.0095 0.000 53 62 0.60104 56 62 0.10333 56 64 0.22359 61 65 -0.13168 17 Singlet-A 8.8098 140.74 0.0080 0.000 53 62 -0.12689 59 62 0.10528 59 63 0.52021 59 64 0.39559 18 Singlet-A 8.8255 140.48 0.0069 0.000 53 62 0.10010 56 62 -0.16529 56 64 -0.28048 57 62 0.10228 57 63 0.42265 57 64 -0.29163 59 63 0.12856 61 65 0.19201 19 Singlet-A 8.8468 140.15 0.0287 0.000 53 62 -0.22159 56 62 0.18691 56 63 -0.11770 56 64 0.43791 56 66 -0.14043 57 63 0.27909 61 65 0.23173 20 Singlet-A 8.9092 139.16 0.0078 0.000 55 63 0.42026 57 65 0.18482 58 63 0.22041 58 64 -0.36138 61 65 -0.13092 PT6760.500S Fri Sep 30 00:43:49 2022 -24.66043 -24.65701 -24.64672 -19.18422 -19.16858 -19.15279 -19.14698 -19.14665 -19.14307 -19.13949 -19.13401 -19.12959 -6.87805 -1.21390 -1.17220 -1.16809 -1.08452 -1.05732 -1.04708 -1.04180 -1.03394 -1.03098 -1.02499 -1.01881 -1.01232 -0.61170 -0.60262 -0.58661 -0.57025 -0.56826 -0.55915 -0.55750 -0.55417 -0.54755 -0.54199 -0.53318 -0.51590 -0.50646 -0.47220 -0.45843 -0.44503 -0.43529 -0.43173 -0.42228 -0.41569 -0.41148 -0.40954 -0.40465 -0.39817 -0.39157 -0.38310 -0.37944 -0.37400 -0.36749 -0.35349 -0.34974 -0.34311 -0.33900 -0.33722 -0.32997 -0.32741 -0.02089 0.00398 0.00977 0.02476 0.03972 0.05012 0.05696 0.06838 0.07787 0.08357 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1.32549 1.33717 1.34445 1.36092 1.36137 1.36936 1.38208 1.38809 1.39003 1.39842 1.41412 1.41703 1.42951 1.43779 1.44286 1.44614 1.45407 1.46886 1.47120 1.48486 1.50195 1.50602 1.51661 1.52366 1.54123 1.54895 1.55370 1.57215 1.58184 1.61292 1.62142 1.63685 1.64624 1.67477 1.69414 1.70663 1.71650 1.72512 1.74706 1.76188 1.76535 1.79154 1.80064 1.81964 1.86234 1.88749 1.93774 1.99514 2.00447 2.01322 2.01571 2.03687 2.06740 2.11181 2.12381 2.16707 2.20352 2.21637 2.22708 2.24747 2.25619 2.26672 2.27960 2.29903 2.31677 2.34709 2.35311 2.37692 2.38783 2.39758 2.44944 2.45621 2.47269 2.51931 2.56193 2.60245 2.61580 2.64799 2.68330 2.68738 2.71019 2.72465 2.73154 2.76931 2.78132 2.82370 2.83992 2.88410 2.90952 3.05529 3.07334 3.08622 3.09866 3.10009 3.10682 3.11173 3.11934 3.13375 3.14410 3.14735 3.15771 3.16555 3.17205 3.18653 3.19607 3.21825 3.23559 3.28202 3.29360 3.29857 3.30321 3.31540 3.33058 3.34120 3.36939 3.43983 3.62311 3.66087 3.67596 3.69109 3.69760 3.71181 3.73738 3.74177 3.77190 3.79253 3.79916 3.80640 3.82055 3.83235 3.83831 3.87092 3.87997 3.88450 3.89107 3.90136 3.90340 3.91260 3.91989 3.92452 3.95440 3.97007 3.98540 4.07517 4.24434 4.26651 4.39453 4.63149 4.65709 4.94393 4.95560 4.99338 5.00024 5.00472 5.01335 5.03537 5.05072 5.10955 5.33288 5.36713 5.39015 5.39739 5.40305 5.42792 5.43553 5.47665 5.49266 5.63238 5.63732 5.64231 5.65027 5.65282 5.66017 5.67260 5.70609 5.77095 6.31533 6.32554 6.36950 6.40167 6.43421 6.44237 6.48415 6.61519 6.66048 14.54355 49.85088 49.86100 49.88929 49.90589 49.91475 49.91746 49.92479 49.94003 49.96177 66.83151 66.84304 66.84774 1-A. Mulliken charges: 1 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.884552 -0.294716 -0.361166 -0.426847 -0.870685 0.571998 0.513666 0.333230 0.417093 0.409168 -0.778889 0.441687 -0.886776 0.421564 0.307629 0.411594 -0.703862 0.289760 -0.562988 0.262147 -0.766277 0.310406 -0.603545 0.293563 0.298925 -0.574767 0.344645 0.274909 -0.649347 0.358529 0.334801 -0.00000 3.6134 -0.2260 -2.0634 4.1672 -68.9935 -87.8915 -76.1573 -9.6106 8.2359 4.1468 8.6872 -10.2107 1.5234 -9.6106 8.2359 4.1468 39.1363 -31.6701 4.8280 14.2254 14.5674 -32.6721 0.7049 5.1074 -27.4324 40.5057 -1623.0714 -1273.8185 -943.5028 -91.9554 61.9892 -62.8247 29.5332 88.1336 2.5775 -581.4328 -333.2185 -356.8883 16.1684 21.7799 -5.5908 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.994186 RMSD=2.088e-09 PG=C01 [X(B1F3H18O9)] 0 -0.8748291234 -1.5583689864 -0.8889626028 0 -0.2227314256 -2.5701892948 -1.5441999093 0 -2.1997432178 -1.3710387725 -1.2809014249 0 -0.8172219656 -1.7434797995 0.5212495388 0 -0.1395789549 -0.2597355002 -1.2253557154 0 -0.5028818488 0.5848405018 -0.7562954331 0 0.8574780819 -0.3236219421 -1.1883228054 0 2.2365036494 -1.2123117443 0.7133280601 0 2.5702571111 2.3658531894 -0.1838456691 0 1.4951531638 -0.0546480157 2.4742150043 0 2.4766315663 -0.486306513 -1.0289906405 0 2.9050689307 0.4168297521 -1.0003615385 0 -1.174574389 1.7415195688 -0.0658759402 0 -2.0000761054 1.8549322957 -0.5817908962 0 2.8839017531 -0.9904758688 -1.741218613 0 -1.4423104258 1.3779788541 0.8221602547 0 3.24375506 1.9962230496 -0.8148002168 0 4.0899023207 2.3988683237 -0.6029755897 0 1.8194554778 -1.4286322185 1.5658284122 0 0.9726438557 -1.8318717359 1.3209782902 0 1.1577418691 0.7759147686 2.9050080398 0 1.5615741552 0.8291635477 3.7766654226 0 -3.3754994774 1.1709437657 -1.5459720227 0 -3.824323495 1.4134092134 -2.3603280532 0 -3.170055555 0.2242180302 -1.6063562079 0 -1.5580579534 0.4853984539 2.2414274654 0 -0.6890179603 0.5819771391 2.6748691464 0 -1.5826508708 -0.4287637521 1.9258160859 0 1.3297507693 2.7399400534 0.868543777 0 1.2986646054 2.157705717 1.6509158721 0 0.4412916946 2.6921779771 0.4776625964 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8748,-1.5584,-.889;-.2227,-2.5702,-1.5442;-2.1997,-1.371,-1.2809;-.8172,-1.7435,.5212;-.1396,-.2597,-1.2254;-.5029,.5848,-.7563;.8575,-.3236,-1.1883;2.2365,-1.2123,.7133;2.5703,2.3659,-.1838;1.4952,-.0546,2.4742;2.4766,-.4863,-1.029;2.9051,.4168,-1.0004;-1.1746,1.7415,-.0659;-2.0001,1.8549,-.5818;2.8839,-.9905,-1.7412;-1.4423,1.378,.8222;3.2438,1.9962,-.8148;4.0899,2.3989,-.603;1.8195,-1.4286,1.5658;.9726,-1.8319,1.321;1.1577,.7759,2.905;1.5616,.8292,3.7767;-3.3755,1.1709,-1.546;-3.8243,1.4134,-2.3603;-3.1701,.2242,-1.6064;-1.5581,.4854,2.2414;-.689,.582,2.6749;-1.5827,-.4288,1.9258;1.3298,2.7399,.8685;1.2987,2.1577,1.6509;.4413,2.6922,.4777; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF38 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1092.2799899440 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0341099397 0.000000 1.370528 0.000000 1.394312 2.327201 0.000000 1.423476 2.302813 2.301701 0.000000 1.529772 2.333832 2.341443 2.389838 0.000000 2.179287 3.263969 2.641972 2.674324 1.032141 0.000000 2.148280 2.518048 3.232995 2.782670 0.999788 1.691902 0.000000 3.516743 3.603901 4.866460 3.105523 3.211178 3.590791 2.511525 0.000000 5.269282 5.832312 6.157986 5.372038 3.914291 3.597762 3.343032 3.703995 0.000000 4.380520 5.042493 5.430105 3.466022 4.049844 3.851920 3.727353 2.233945 3.752327 0.000000 3.521536 3.448850 4.765993 3.851389 2.633335 3.177927 1.635087 1.902740 2.976214 3.663616 0.000000 4.266316 4.359034 5.416113 4.564832 3.127018 3.420808 2.185458 2.457196 2.139507 3.779264 1.000017 0.000000 3.414174 4.656424 3.495036 3.552131 2.533896 1.505243 3.107078 4.579054 3.798351 4.099479 4.384302 4.389938 0.000000 3.607099 4.864862 3.306889 3.945176 2.889195 1.971085 3.644118 5.388314 4.615988 5.020189 5.071716 5.128722 0.980043 0.000000 3.895754 3.490771 5.118610 4.402737 3.153019 3.862900 2.203811 2.548163 3.713318 4.535888 0.962977 1.590543 5.171248 5.770083 0.000000 3.445594 4.761834 3.543116 3.197622 2.927719 2.000779 3.496643 4.500569 4.253074 3.662021 4.718096 4.810936 0.996219 1.584193 5.558471 0.000000 5.440897 5.779332 6.417739 5.679960 4.087157 4.004087 3.348958 3.693836 0.994148 4.252211 2.607165 1.625923 4.488585 5.250907 3.147716 5.002107 0.000000 6.355319 6.646521 7.364199 6.519417 5.034287 4.940432 4.266515 4.267126 1.576731 4.713976 3.332921 2.343122 5.332476 6.114258 3.773286 5.803327 0.960707 0.000000 3.647191 3.891781 4.925560 2.853479 3.604836 3.852218 3.119583 0.973386 4.245372 1.678741 2.837771 3.342098 4.655807 5.475663 3.501655 4.366832 4.407455 4.950596 0.000000 2.893406 3.191125 4.128703 1.962396 3.192565 3.511800 2.929961 1.533113 4.736851 2.182085 3.097560 3.765573 4.393522 5.103932 3.706468 4.047711 4.936983 5.596254 0.969352 0.000000 4.896370 5.735640 5.779615 3.991257 4.451462 4.024838 4.249058 3.149640 3.750216 0.994617 4.336937 4.293484 3.898492 4.826371 5.261861 3.385411 4.435941 4.851545 2.662948 3.056789 0.000000 5.779659 6.561323 6.675881 4.782771 5.394427 4.986924 5.145461 3.742618 4.366292 1.575408 5.065779 4.979456 4.804584 5.721337 5.958748 4.248955 5.027257 5.295061 3.170480 3.668562 0.962134 0.000000 3.759543 4.892446 2.813244 4.394548 3.552579 3.036287 4.503303 6.502224 6.215723 6.433291 6.104194 6.349167 2.712990 1.813636 6.624950 3.064006 6.710457 7.624255 6.590042 6.011876 6.365340 7.267873 0.000000 4.438006 5.431997 3.399643 5.226098 4.202965 3.780400 5.129341 7.285286 6.821648 7.336541 6.714418 6.937392 3.520417 2.585733 7.152779 3.975358 7.258517 8.166663 7.439365 6.862562 7.276753 8.186081 0.960941 0.000000 2.993382 4.061932 1.895329 3.732876 3.092436 2.822493 4.086063 6.056025 6.289780 6.204273 5.720426 6.108311 2.942317 2.253401 6.176088 3.195929 6.701010 7.644793 6.139209 5.473459 6.275875 7.192441 0.970641 1.552648 0.000000 3.800412 5.044867 4.032979 2.911314 3.819148 3.179564 4.272296 4.428996 5.144030 3.109331 5.283802 5.516647 2.654910 3.168843 6.145786 1.680600 5.889017 6.606924 3.940501 3.552664 2.810749 3.493885 4.256461 5.212803 4.179975 0.000000 4.161310 5.287166 4.663119 3.172107 4.027669 3.436211 4.258640 3.952947 4.687999 2.283891 4.988100 5.143156 3.015292 3.734317 5.894081 2.152580 5.444684 6.073174 3.400729 3.228127 1.871122 2.517980 5.037813 5.989543 4.961092 0.975925 0.000000 3.114482 4.298383 3.398782 2.070547 3.470002 3.063824 3.957669 4.082893 5.432053 3.148584 5.021152 5.423760 2.973801 3.417251 5.806269 2.121808 6.056875 6.824086 3.564219 2.977259 3.149575 3.859297 4.222166 5.175880 3.927147 0.967423 1.543132 0.000000 5.140473 6.035645 5.829030 4.983087 3.942258 3.262376 3.720101 4.057904 1.669228 3.227268 3.914670 3.372132 2.853354 3.738242 4.810639 3.088918 2.655216 3.146448 4.254763 4.608002 2.834461 3.487403 5.516431 6.224932 5.718588 3.912443 3.463386 4.431771 0.000000 4.998427 5.905625 5.769441 4.579560 4.023121 3.393249 3.796434 3.621551 2.242013 2.368742 3.944655 3.555342 3.039325 3.994789 4.891891 2.967786 3.144711 3.595719 3.624953 4.016451 1.871350 2.520507 5.748182 6.548974 5.858127 3.362466 2.735376 3.881671 0.975740 0.000000 4.654781 5.676387 5.155322 4.610945 3.457091 2.618203 3.470413 4.303878 2.253126 3.555545 4.063911 3.664964 1.951976 2.789928 4.944868 2.322446 3.163639 3.816565 4.479343 4.632552 3.174488 3.950858 4.580081 5.280617 4.845182 3.460945 3.249348 3.991713 0.971817 1.548313 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7032,-1.1695,.1561;-1.7475,-2.53,-.0038;-2.916,-.5184,-.0658;-1.2056,-.8232,1.444;-.7268,-.6271,-.8891;-.5628,.3912,-.8504;.1195,-1.1515,-.9807;1.6771,-1.8258,.8705;2.926,.5072,-1.7212;2.101,.1019,1.9168;1.5088,-2.013,-1.0155;2.2126,-1.4983,-1.5051;-.4703,1.8887,-.7292;-1.3263,2.1914,-1.098;1.4166,-2.8736,-1.4376;-.5069,2.0603,.2515;3.1405,-.3473,-2.1818;4.0892,-.3647,-2.3318;1.5524,-1.478,1.771;.5908,-1.4729,1.8932;2.2681,1.0823,1.9258;2.9522,1.2488,2.5816;-3.1055,1.9675,-1.3693;-3.7006,2.0778,-2.1157;-3.2925,1.0966,-.9837;-.4099,1.9357,1.9246;.5291,1.7472,2.1122;-.8758,1.1088,2.1117;2.3804,1.7981,-.8145;2.4294,1.6421,.1475;1.4578,2.0505,-.9868; 0.5240216 0.3750259 0.3382398 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 NBasis= 669 RedAO= T EigKep= 4.51D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00152745910 -1013.04388041192 -0.042352952822 -1013.04409289259 -0.000212480672 -1013.04437122960 -0.000278337003 -1013.04438978383 -0.000018554236 -1013.04439102069 -0.000001236860 -1013.04439109937 -0.000000078681 -1013.04439111289 -0.000000013513 -1013.04439111302 -0.000000000137 -1013.04439111308 -0.000000000055 -1013.04439111 10 1.009731559642e+03 -4.586421315262e+03 1.471399484503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT3241.300S Fri Sep 30 00:50:35 2022 -24.65689 -24.65404 -24.64375 -19.17995 -19.16627 -19.15091 -19.14530 -19.14525 -19.14219 -19.13815 -19.13327 -19.12921 -6.86608 -1.20870 -1.16776 -1.16349 -1.08010 -1.05447 -1.04449 -1.03912 -1.03171 -1.02853 -1.02235 -1.01656 -1.01042 -0.60700 -0.59762 -0.58370 -0.56733 -0.56539 -0.55623 -0.55508 -0.55131 -0.54517 -0.54038 -0.52939 -0.51168 -0.50245 -0.47017 -0.45725 -0.44367 -0.43281 -0.42969 -0.42054 -0.41404 -0.40989 -0.40841 -0.40356 -0.39683 -0.39006 -0.38164 -0.37768 -0.37238 -0.36597 -0.35221 -0.34844 -0.34274 -0.33832 -0.33640 -0.32971 -0.32755 -0.02073 0.00399 0.00924 0.02406 0.03918 0.04947 0.05639 0.06734 0.07664 0.08337 0.09555 0.10328 0.11176 0.11311 0.11851 0.12271 0.13067 0.13203 0.14136 0.15031 0.15360 0.16081 0.16777 0.16809 0.17411 0.17674 0.18166 0.18832 0.19427 0.19749 0.20121 0.20857 0.20950 0.21966 0.22580 0.22756 0.23009 0.23406 0.24059 0.24934 0.24944 0.25212 0.26180 0.26266 0.26507 0.27196 0.27384 0.27782 0.28080 0.28427 0.29104 0.29236 0.29672 0.29954 0.30716 0.31619 0.32677 0.33303 0.33914 0.35379 0.35929 0.36940 0.38175 0.38374 0.40222 0.40875 0.41093 0.41920 0.42732 0.43211 0.45286 0.45485 0.46447 0.47018 0.47453 0.48737 0.48835 0.50590 0.50860 0.51761 0.52484 0.52836 0.53066 0.53683 0.54398 0.55122 0.55807 0.56259 0.56924 0.58158 0.58644 0.59085 0.59312 0.60382 0.61277 0.62042 0.62150 0.63632 0.64287 0.65149 0.65964 0.66906 0.68647 0.68877 0.69651 0.70948 0.72227 0.73601 0.74132 0.75897 0.76879 0.77022 0.78261 0.78671 0.79090 0.80773 0.81208 0.81612 0.83255 0.83648 0.84275 0.84686 0.85244 0.85923 0.87066 0.87971 0.89286 0.89775 0.90479 0.90917 0.91485 0.92442 0.92956 0.93544 0.94725 0.95048 0.95370 0.96979 0.97483 0.98186 0.98672 0.99401 1.00212 1.00670 1.01573 1.02374 1.02739 1.03121 1.04616 1.05149 1.05300 1.05833 1.07095 1.07382 1.08105 1.09151 1.09510 1.10553 1.11302 1.11471 1.13751 1.13870 1.14411 1.15039 1.15360 1.16512 1.17129 1.17320 1.17688 1.18394 1.18943 1.20384 1.20668 1.21819 1.22505 1.23331 1.24173 1.24595 1.25549 1.25792 1.27195 1.27921 1.28795 1.29508 1.30155 1.30928 1.31805 1.32580 1.33284 1.33666 1.34823 1.35266 1.36330 1.37264 1.38058 1.38771 1.39757 1.40510 1.41579 1.41836 1.42749 1.43847 1.44411 1.45033 1.46038 1.47024 1.48131 1.48201 1.48882 1.50247 1.51699 1.52012 1.53791 1.54188 1.54869 1.55966 1.56651 1.57012 1.58529 1.59277 1.60375 1.61766 1.62620 1.63355 1.65633 1.67186 1.67972 1.68334 1.69688 1.70621 1.72189 1.73332 1.75294 1.75742 1.78014 1.79625 1.81047 1.82434 1.84024 1.85665 1.88409 1.90364 1.91359 1.93014 1.96978 1.97987 1.99743 2.01162 2.03719 2.07483 2.07792 2.08768 2.09592 2.12287 2.15023 2.15319 2.16559 2.17888 2.19300 2.21167 2.23366 2.24692 2.25795 2.25898 2.29196 2.30730 2.35868 2.41228 2.53359 2.56680 2.57485 2.65725 2.68777 2.69167 2.70695 2.71238 2.72545 2.74595 2.76291 2.78129 2.78835 2.80076 2.80807 2.81598 2.82980 2.86472 2.89512 2.94850 2.96462 2.97985 3.00270 3.03314 3.08080 3.09914 3.14337 3.15899 3.16417 3.17312 3.18886 3.20998 3.21713 3.22740 3.23778 3.27313 3.28800 3.29596 3.30484 3.31016 3.33118 3.33263 3.35070 3.35956 3.37749 3.37881 3.39604 3.39721 3.39991 3.41028 3.42422 3.43041 3.43316 3.43701 3.44072 3.44816 3.46718 3.47782 3.48558 3.49515 3.50106 3.51478 3.51997 3.52306 3.54905 3.56325 3.58127 3.58412 3.60414 3.61615 3.64657 3.69133 3.72754 3.78802 3.79654 3.82300 3.84871 3.85850 3.90636 3.92591 3.95660 3.98643 3.99404 4.00270 4.01754 4.03881 4.07722 4.11132 4.12226 4.14591 4.14712 4.15243 4.18169 4.19088 4.20114 4.22019 4.23651 4.26001 4.29853 4.30219 4.31975 4.32308 4.32744 4.33289 4.35530 4.38373 4.39362 4.39808 4.46264 4.60954 4.61279 4.62047 4.63139 4.63498 4.65316 4.66324 4.67469 4.68278 4.70315 4.71195 4.72226 4.73475 4.74375 4.75292 4.77534 4.78485 4.79101 4.80205 4.81443 4.83311 4.84283 4.85447 4.86025 4.86550 4.88078 4.89516 4.91970 4.92088 4.96445 4.97768 4.99293 5.04313 5.05189 5.05957 5.07730 5.08588 5.08957 5.10661 5.11493 5.13378 5.13996 5.15266 5.15878 5.16728 5.17153 5.18063 5.19834 5.22493 5.22652 5.24735 5.24980 5.25772 5.26592 5.26902 5.27955 5.28580 5.29332 5.30471 5.31427 5.32118 5.34362 5.34741 5.36223 5.37113 5.37696 5.40007 5.40383 5.41560 5.42426 5.43386 5.45159 5.45903 5.45947 5.46901 5.47739 5.48691 5.48995 5.51093 5.52246 5.53446 5.54611 5.55496 5.55797 5.57836 5.58229 5.59408 5.59661 5.61140 5.61661 5.63048 5.64003 5.66010 5.68515 5.71081 5.72355 5.73349 5.74728 5.75571 5.76679 5.78676 5.78964 5.79386 5.80686 5.83712 5.85946 5.86696 5.91413 5.94526 6.09650 6.41260 6.44870 6.49339 6.52779 6.57783 6.59134 6.64309 6.64535 6.65042 6.65807 6.67495 6.71771 6.73795 6.74859 6.76456 6.79100 6.87069 6.88967 6.90103 6.91927 6.92742 6.93443 6.94213 6.95269 6.99295 6.99886 7.00448 7.01419 7.02720 7.03850 7.05129 7.05577 7.05721 7.07935 7.09067 7.11815 7.13932 7.15500 7.18897 7.23653 7.32734 7.36320 7.44999 7.46498 7.48037 7.64514 7.99722 8.03107 14.32845 14.34333 14.35433 14.37438 14.37830 14.38455 14.39644 14.39966 14.40716 14.40859 14.41268 14.41364 14.42208 14.42371 14.42867 14.43630 14.43753 14.44151 14.44552 14.44663 14.45935 14.46657 14.47195 14.48464 14.50515 14.51107 14.60143 14.65107 14.65542 14.65795 14.66412 14.67052 14.67814 14.68988 14.70511 14.80606 14.94153 14.99399 15.02571 15.03747 15.03864 15.07492 15.07576 15.07965 15.07996 16.03080 19.33945 19.35218 19.36273 19.37274 19.38571 19.38963 19.40692 19.41056 19.45786 19.47905 19.51297 19.56741 19.59051 19.61759 19.62797 49.98474 49.99034 50.01075 50.02989 50.04023 50.05400 50.07319 50.07651 50.09011 66.99205 67.07665 67.09120 1-A. Mulliken charges: 1 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.185346 -0.379538 -0.460141 -0.435558 -1.060724 0.657910 0.552499 0.333631 0.478331 0.474493 -0.761559 0.486353 -0.840604 0.377640 0.256327 0.440594 -0.719219 0.236751 -0.613376 0.275822 -0.750979 0.271664 -0.591050 0.240858 0.345248 -0.616712 0.345197 0.276626 -0.660320 0.358214 0.296276 -0.00000 3.5942 -0.0601 -1.9973 4.1123 -68.9056 -86.6300 -75.5618 -9.5089 7.7534 4.0275 8.1269 -9.5975 1.4707 -9.5089 7.7534 4.0275 38.9072 -28.9302 4.4033 13.4733 14.6722 -31.0438 1.5124 4.9754 -26.3795 39.3021 -1630.1646 -1263.3376 -938.8495 -87.7281 57.8822 -64.0034 29.5363 84.2022 2.2938 -574.2793 -333.4483 -352.8609 15.1347 21.6994 -6.5711 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0443911 RMSD=2.912e-09 Dipole=1.3473709,0.880531,-0.1639861 Quadrupole=7.6237638,-11.8350421,4.2112784,-1.2540866,4.5362508,-2.5240752 PG=C01[X(B1F3H18O9)] 0 -0.8748291234 -1.5583689864 -0.8889626028 0 -0.2227314256 -2.5701892948 -1.5441999093 0 -2.1997432178 -1.3710387725 -1.2809014249 0 -0.8172219656 -1.7434797995 0.5212495388 0 -0.1395789549 -0.2597355002 -1.2253557154 0 -0.5028818488 0.5848405018 -0.7562954331 0 0.8574780819 -0.3236219421 -1.1883228054 0 2.2365036494 -1.2123117443 0.7133280601 0 2.5702571111 2.3658531894 -0.1838456691 0 1.4951531638 -0.0546480157 2.4742150043 0 2.4766315663 -0.486306513 -1.0289906405 0 2.9050689307 0.4168297521 -1.0003615385 0 -1.174574389 1.7415195688 -0.0658759402 0 -2.0000761054 1.8549322957 -0.5817908962 0 2.8839017531 -0.9904758688 -1.741218613 0 -1.4423104258 1.3779788541 0.8221602547 0 3.24375506 1.9962230496 -0.8148002168 0 4.0899023207 2.3988683237 -0.6029755897 0 1.8194554778 -1.4286322185 1.5658284122 0 0.9726438557 -1.8318717359 1.3209782902 0 1.1577418691 0.7759147686 2.9050080398 0 1.5615741552 0.8291635477 3.7766654226 0 -3.3754994774 1.1709437657 -1.5459720227 0 -3.824323495 1.4134092134 -2.3603280532 0 -3.170055555 0.2242180302 -1.6063562079 0 -1.5580579534 0.4853984539 2.2414274654 0 -0.6890179603 0.5819771391 2.6748691464 0 -1.5826508708 -0.4287637521 1.9258160859 0 1.3297507693 2.7399400534 0.868543777 0 1.2986646054 2.157705717 1.6509158721 0 0.4412916946 2.6921779771 0.4776625964