Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 9Agua-BF3 CONF294 water 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 scrf=(smd,Solvent=Water) 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:-.5603,-1.7352,-1.1383;.0828,-2.7583,-1.8182;-1.8541,-1.5497,-1.609;-.5838,-2.0121,.2288;.2035,-.4629,-1.4094;-.2094,.4121,-.977;1.1804,-.4878,-1.1175;1.5311,-1.5312,2.1904;2.8615,2.5281,-.4522;-.1479,1.6287,2.8066;2.6018,-.4035,-.5413;2.9827,.4985,-.7517;-.7015,1.5764,-.3355;-1.6876,1.5568,-.4384;3.2066,-1.0559,-.9116;-.5554,1.3728,.6225;3.4717,2.0146,-1.0286;3.1844,2.2168,-1.9254;1.8667,-.6312,2.1235;2.1791,-.5601,1.199;-.3358,.8757,2.2369;.4872,.3229,2.2293;-3.3615,1.2173,-.4105;-3.4348,.5578,-1.1082;-3.3028,.6864,.4146;-2.9007,-.2662,1.8655;-2.033,.1146,2.0933;-2.6832,-1.1156,1.4684;1.6817,3.2884,.5873;.8597,3.0433,.1436;1.6857,2.7344,1.3756; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212126/Gau-21434.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212126/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF294 water 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 9 9 10 11 11 11 12 13 13 14 16 17 19 19 21 21 23 23 25 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 12 15 20 17 14 16 23 21 18 20 22 22 27 24 25 26 27 28 30 31 1.3866 1.3892 1.395 1.5085 1.0597 1.0199 1.4176 1.5362 0.9628 0.984 1.7466 0.9628 1.0014 0.9636 1.7978 1.6169 0.9916 0.9902 1.7082 1.7035 0.9631 0.9784 1.6807 0.9914 1.8656 0.9629 0.9829 1.7817 0.9745 0.9626 0.9658 0.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 7 12 12 15 6 6 14 9 9 12 8 8 20 10 10 10 16 16 22 14 14 24 25 25 27 9 9 30 1 1 1 1 1 1 5 5 5 11 11 11 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 20 15 20 20 14 16 16 12 18 18 20 22 22 16 22 27 22 27 27 24 25 25 27 28 28 30 31 31 111.3723 109.9915 107.4206 110.0503 107.3376 110.6082 115.203 114.3912 106.0555 108.8179 113.5426 98.0919 106.8775 111.7969 117.4282 106.38 102.5709 104.0657 101.6213 104.5344 105.4359 104.1729 103.8974 106.2771 110.9535 106.1817 122.8337 105.2147 85.9174 121.8123 101.4743 93.585 104.0565 100.5079 100.7666 103.8865 101.0075 103.5168 103.5012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 17 11 13 13 11 19 23 21 5 5 17 11 13 13 11 19 23 21 6 7 9 12 14 16 20 22 25 27 6 7 9 12 14 16 20 22 25 27 13 11 29 17 23 21 19 21 26 26 13 11 29 17 23 21 19 21 26 26 8 10 1 10 1 1 3 1 1 1 8 10 1 10 1 1 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.8122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.0963 174.2549 174.9582 171.3973 174.9756 175.3278 176.9451 173.0288 172.7969 178.4486 181.582 178.61 182.0206 170.8727 181.3023 182.0657 181.147 173.3111 185.5828 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 15 15 20 20 7 7 12 12 15 15 6 6 6 14 14 14 6 6 16 16 12 12 18 18 8 8 8 20 20 20 10 10 16 16 22 22 14 14 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 29 29 29 29 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 12 15 20 12 15 20 14 16 14 16 9 18 9 18 9 18 8 22 8 22 8 22 10 22 27 10 22 27 24 25 24 25 30 31 30 31 10 16 27 10 16 27 25 28 25 28 25 28 27 28 27 28 177.5533 -59.1469 57.6802 -179.02 -62.3934 60.9064 -177.8325 62.1699 -62.5632 -51.957 -171.9547 63.3123 -42.6969 66.1746 -169.1279 -60.2565 66.6846 -41.4617 -169.5652 82.2885 -38.6783 -146.8246 67.2267 -40.9398 -179.4694 72.3642 -54.0402 -162.2066 148.7201 33.7896 -87.7528 -101.7043 143.3652 21.8228 -19.0373 85.1619 -124.0504 -19.8512 -63.2235 43.012 45.1575 151.393 137.8348 -104.6459 -11.3407 -113.0476 4.4717 97.7769 93.7289 -164.0375 -16.8988 85.3348 -120.4349 -18.2013 18.2399 -87.3624 119.4487 13.8465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1078.9323386387 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= 1.36D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 65 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00088 0.00200 0.00283 0.00349 0.00399 0.00445 0.00540 0.00605 0.00852 0.00962 0.01058 0.01279 0.01386 0.01502 0.01741 0.01903 0.02142 0.02205 0.02531 0.02659 0.02769 0.03059 0.03308 0.03534 0.03827 0.04101 0.04334 0.04477 0.04771 0.05113 0.05446 0.05735 0.05753 0.05825 0.06122 0.06375 0.06609 0.06828 0.07064 0.07119 0.07335 0.07555 0.07694 0.07916 0.08319 0.08645 0.08706 0.09611 0.09853 0.10252 0.11184 0.11518 0.12210 0.12513 0.12707 0.14300 0.15523 0.17899 0.22065 0.24648 0.25997 0.27718 0.31297 0.36438 0.42736 0.43578 0.45074 0.45625 0.47106 0.47392 0.47961 0.48620 0.50101 0.50845 0.51267 0.52109 0.52761 0.54643 0.54833 0.54889 0.54992 0.55149 0.55389 0.56737 0.65905 1.84621 -3.16333414e-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 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63002 2.64895 2.68955 2.82491 1.95078 1.92684 2.85484 2.93420 1.83155 1.86430 3.32253 1.82325 1.87968 1.82510 3.49280 3.19379 1.86147 1.86480 3.41657 3.29487 1.82420 1.84721 3.33355 1.86525 3.52847 1.83029 1.85703 3.46070 1.84733 1.83205 1.85197 1.82382 1.95169 1.91273 1.88774 1.90409 1.88008 1.92739 2.02349 2.03032 1.88279 1.87622 1.97510 1.50061 1.86776 2.09477 2.10711 1.78327 1.82618 1.84318 1.85089 1.83699 1.92307 1.80093 1.69830 1.85542 2.17035 1.86613 2.26244 1.84138 1.49122 1.76271 1.67137 1.58911 1.80371 1.77257 1.64610 1.80196 1.88118 1.92971 1.83740 3.14763 3.05058 3.09068 3.03881 2.87023 2.95889 2.90693 2.92326 2.94659 2.88124 3.12466 3.20461 3.12377 3.20156 2.99825 3.15342 3.14203 3.07182 3.03190 3.12697 3.11858 -0.92310 1.00616 -3.03553 -1.07163 1.16987 3.12260 1.06006 -1.06810 -0.87531 -2.93786 1.21718 -0.55832 1.36280 -2.87260 -0.95148 0.19866 -1.77701 2.33334 0.35767 -1.42301 2.88450 0.55514 -1.17085 2.39314 0.66716 -1.39940 -3.12539 2.47075 0.31064 -1.43157 -1.97919 2.14388 0.40167 -0.28716 1.51491 -2.13115 -0.32909 0.51366 2.50901 2.54700 -1.74083 2.75052 -1.15952 0.34358 -1.70693 0.66621 2.16931 2.01081 -2.61387 -0.29542 1.36308 -2.12340 -0.46490 0.37160 -1.43688 2.02934 0.22087 0.00002 -0.00000 0.00001 0.00003 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00008 -0.00002 0.00021 0.00008 -0.00000 0.00001 -0.00013 -0.00000 -0.00001 -0.00000 -0.00010 0.00004 -0.00001 -0.00000 0.00009 0.00001 -0.00000 0.00000 -0.00012 0.00001 -0.00012 -0.00000 0.00000 -0.00010 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00009 0.00006 -0.00004 0.00011 -0.00005 0.00021 0.00001 -0.00040 0.00018 0.00015 -0.00004 -0.00000 0.00012 -0.00000 0.00007 -0.00003 0.00004 -0.00008 -0.00007 0.00001 0.00009 0.00006 -0.00005 -0.00004 -0.00009 -0.00002 -0.00003 0.00001 0.00029 -0.00000 -0.00019 -0.00006 -0.00000 -0.00015 -0.00009 0.00007 0.00008 0.00000 0.00014 -0.00014 0.00002 0.00014 0.00005 0.00001 0.00011 0.00009 -0.00002 -0.00012 -0.00002 0.00011 -0.00005 0.00001 0.00008 -0.00065 -0.00074 -0.00063 -0.00073 -0.00063 -0.00072 0.00067 0.00063 0.00031 0.00053 0.00049 0.00017 -0.00002 0.00000 0.00008 0.00010 -0.00014 -0.00024 -0.00013 -0.00023 -0.00036 -0.00046 -0.00014 -0.00013 0.00008 0.00009 -0.00019 -0.00019 0.00001 -0.00002 0.00004 0.00019 0.00017 0.00022 -0.00019 -0.00021 -0.00017 -0.00020 0.00004 -0.00008 0.00018 0.00005 0.00017 0.00015 0.00009 0.00014 0.00012 0.00007 -0.00032 -0.00002 -0.00019 0.00011 -0.00024 0.00006 0.00018 0.00012 0.00008 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00007 0.00001 0.00000 0.00002 -0.00010 0.00000 0.00001 0.00001 0.00006 0.00003 0.00000 -0.00002 -0.00002 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00010 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00003 -0.00001 -0.00000 0.00003 0.00006 -0.00006 0.00006 -0.00004 -0.00015 -0.00016 -0.00008 0.00017 0.00018 0.00007 -0.00000 0.00004 -0.00017 0.00001 -0.00001 0.00000 0.00005 0.00009 0.00019 -0.00001 -0.00004 -0.00008 -0.00006 -0.00005 -0.00001 -0.00005 0.00001 0.00011 0.00000 0.00001 0.00011 -0.00017 0.00001 0.00012 0.00011 0.00006 0.00004 0.00001 -0.00013 0.00006 0.00003 -0.00003 -0.00007 0.00002 0.00015 -0.00004 0.00000 0.00012 0.00010 0.00007 -0.00010 -0.00012 -0.00001 -0.00008 0.00001 -0.00010 -0.00001 -0.00011 -0.00001 -0.00038 -0.00012 -0.00024 -0.00021 0.00005 -0.00007 0.00021 0.00029 0.00014 0.00021 -0.00015 -0.00006 -0.00042 -0.00032 0.00001 0.00010 0.00008 0.00000 -0.00006 -0.00013 0.00033 0.00025 0.00005 -0.00002 0.00005 0.00010 0.00003 0.00010 -0.00019 -0.00018 -0.00021 -0.00021 0.00015 0.00013 0.00008 0.00006 -0.00030 -0.00009 -0.00016 -0.00027 -0.00006 -0.00013 0.00010 0.00010 -0.00011 -0.00011 -0.00003 -0.00002 0.00016 0.00015 0.00013 0.00011 -0.00001 0.00000 -0.00002 0.00004 -0.00008 -0.00001 0.00014 0.00009 -0.00000 0.00003 -0.00023 -0.00000 -0.00000 0.00000 -0.00004 0.00007 -0.00001 -0.00002 0.00007 0.00016 0.00000 0.00000 -0.00012 0.00001 -0.00002 -0.00000 0.00001 -0.00011 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00004 0.00004 -0.00003 -0.00000 0.00002 0.00007 -0.00019 0.00005 -0.00008 -0.00024 0.00036 0.00022 -0.00004 0.00004 -0.00004 0.00001 0.00006 -0.00003 0.00009 0.00001 0.00012 -0.00000 0.00005 -0.00002 -0.00010 -0.00009 -0.00011 -0.00007 -0.00002 0.00011 0.00029 0.00001 -0.00008 -0.00024 0.00001 -0.00003 0.00002 0.00013 0.00012 0.00001 0.00001 -0.00009 0.00006 0.00011 -0.00002 0.00004 0.00026 0.00004 -0.00002 0.00000 0.00008 0.00018 -0.00014 -0.00011 0.00007 -0.00073 -0.00073 -0.00074 -0.00074 -0.00073 -0.00074 0.00028 0.00051 0.00007 0.00032 0.00054 0.00010 0.00020 0.00029 0.00022 0.00032 -0.00029 -0.00030 -0.00054 -0.00055 -0.00035 -0.00036 -0.00005 -0.00012 0.00003 -0.00004 0.00013 0.00006 0.00006 -0.00004 0.00008 0.00029 0.00019 0.00032 -0.00038 -0.00040 -0.00039 -0.00041 0.00019 0.00005 0.00026 0.00012 -0.00013 0.00006 -0.00007 -0.00013 0.00006 -0.00007 -0.00022 0.00009 -0.00030 0.00001 -0.00027 0.00004 0.00034 0.00027 0.00021 0.00014 2.63001 2.64896 2.68953 2.82496 1.95071 1.92684 2.85498 2.93429 1.83155 1.86433 3.32230 1.82324 1.87968 1.82510 3.49277 3.19386 1.86146 1.86478 3.41664 3.29503 1.82420 1.84721 3.33343 1.86526 3.52845 1.83028 1.85704 3.46058 1.84734 1.83206 1.85198 1.82383 1.95173 1.91272 1.88772 1.90409 1.88003 1.92743 2.02346 2.03032 1.88281 1.87629 1.97490 1.50066 1.86769 2.09453 2.10747 1.78350 1.82613 1.84321 1.85084 1.83700 1.92313 1.80090 1.69838 1.85543 2.17048 1.86613 2.26249 1.84135 1.49112 1.76261 1.67126 1.58904 1.80369 1.77268 1.64639 1.80197 1.88110 1.92947 1.83741 3.14760 3.05060 3.09081 3.03893 2.87024 2.95890 2.90685 2.92332 2.94670 2.88122 3.12469 3.20486 3.12382 3.20154 2.99825 3.15351 3.14221 3.07168 3.03178 3.12704 3.11785 -0.92383 1.00542 -3.03627 -1.07236 1.16914 3.12288 1.06056 -1.06803 -0.87500 -2.93732 1.21728 -0.55812 1.36310 -2.87238 -0.95116 0.19838 -1.77731 2.33280 0.35712 -1.42336 2.88414 0.55508 -1.17097 2.39317 0.66712 -1.39927 -3.12532 2.47081 0.31060 -1.43149 -1.97890 2.14408 0.40198 -0.28754 1.51451 -2.13154 -0.32949 0.51385 2.50906 2.54726 -1.74071 2.75039 -1.15946 0.34351 -1.70707 0.66627 2.16924 2.01059 -2.61379 -0.29572 1.36308 -2.12367 -0.46486 0.37194 -1.43661 2.02955 0.22100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001321 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.546171e-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 9 9 10 11 11 11 12 13 13 14 16 17 19 19 21 21 23 23 25 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 12 15 20 17 14 16 23 21 18 20 22 22 27 24 25 26 27 28 30 31 1.3917 1.4018 1.4232 1.4949 1.0323 1.0196 1.5107 1.5527 0.9692 0.9865 1.7582 0.9648 0.9947 0.9658 1.8483 1.6901 0.985 0.9868 1.808 1.7436 0.9653 0.9775 1.764 0.987 1.8672 0.9685 0.9827 1.8313 0.9776 0.9695 0.98 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 7 12 12 15 6 6 14 9 9 12 8 8 20 10 10 10 16 16 22 14 14 24 25 25 27 9 9 30 1 1 1 1 1 1 5 5 5 11 11 11 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 20 15 20 20 14 16 16 12 18 18 20 22 22 16 22 27 22 27 27 24 25 25 27 28 28 30 31 31 111.8235 109.5916 108.1598 109.0965 107.7205 110.4313 115.9376 116.329 107.8758 107.4993 113.1647 85.9788 107.0149 120.0213 120.7285 102.1739 104.6321 105.6062 106.048 105.252 110.1836 103.1858 97.3052 106.308 124.3521 106.9213 129.6282 105.5032 85.4409 100.9957 95.7622 91.0493 103.3451 101.5606 94.3148 103.2448 107.7838 110.5641 105.2751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 17 11 13 13 11 19 23 21 5 5 17 11 13 13 11 19 23 6 7 9 12 14 16 20 22 25 27 6 7 9 12 14 16 20 22 25 13 11 29 17 23 21 19 21 26 26 13 11 29 17 23 21 19 21 26 8 10 1 10 1 1 3 1 1 1 8 10 1 10 1 1 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.3462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.7852 177.0829 174.1108 164.4521 169.5319 166.555 167.4903 168.8272 165.083 179.0296 183.6106 178.979 183.4359 171.7869 180.6779 180.0253 176.0023 173.7148 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 7 7 15 15 20 20 7 7 12 12 15 15 6 6 6 14 14 14 6 6 16 16 12 12 18 18 8 8 8 20 20 20 10 10 16 16 22 22 14 14 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 29 29 29 29 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 12 15 20 12 15 20 14 16 14 16 9 18 9 18 9 18 8 22 8 22 8 22 10 22 27 10 22 27 24 25 24 25 30 31 30 31 10 16 27 10 16 27 25 28 25 28 25 28 27 28 27 178.6816 -52.8898 57.6485 -173.9229 -61.3998 67.0287 178.9116 60.7367 -61.1975 -50.1518 -168.3267 69.739 -31.9894 78.0828 -164.5879 -54.5156 11.3825 -101.8152 133.6906 20.4928 -81.5323 165.2699 31.807 -67.0846 137.1171 38.2254 -80.1798 -179.0714 141.5637 17.7985 -82.0232 -113.3992 122.8355 23.0138 -16.4531 86.7978 -122.1061 -18.8552 29.4305 143.7559 145.9326 -99.7421 157.5932 -66.4357 19.6855 -97.8001 38.171 124.2922 115.2111 -149.764 -16.9264 78.0985 -121.6616 -26.6367 21.2909 -82.327 116.2726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0338129076 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 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:-.5603,-1.7352,-1.1383;.0828,-2.7583,-1.8182;-1.8541,-1.5497,-1.609;-.5838,-2.0121,.2287;.2035,-.4629,-1.4094;-.2094,.412,-.977;1.1804,-.4878,-1.1175;1.5311,-1.5312,2.1904;2.8615,2.5281,-.4522;-.1479,1.6287,2.8066;2.6018,-.4035,-.5413;2.9827,.4985,-.7517;-.7015,1.5764,-.3355;-1.6876,1.5568,-.4383;3.2066,-1.0559,-.9116;-.5554,1.3728,.6225;3.4717,2.0146,-1.0286;3.1844,2.2168,-1.9254;1.8667,-.6312,2.1235;2.1791,-.5601,1.199;-.3358,.8756,2.2369;.4872,.3229,2.2293;-3.3615,1.2173,-.4105;-3.4348,.5578,-1.1083;-3.3028,.6864,.4146;-2.9007,-.2662,1.8655;-2.033,.1146,2.0933;-2.6832,-1.1156,1.4684;1.6817,3.2884,.5873;.8597,3.0433,.1436;1.6857,2.7344,1.3756; 0.000000 1.386584 0.000000 1.389189 2.292684 0.000000 1.395003 2.278430 2.281380 0.000000 1.508539 2.334686 2.335498 2.388123 0.000000 2.181734 3.293063 2.636837 2.733175 1.059658 0.000000 2.141606 2.617409 3.252240 2.692227 1.019853 1.661549 0.000000 3.936489 4.435314 5.088732 2.924404 3.982726 4.103361 3.486253 0.000000 5.509536 6.126389 6.340555 5.739882 4.114230 3.766019 3.516269 5.023001 0.000000 5.200786 6.378692 5.701755 4.482241 4.719336 3.974802 4.652121 3.630988 4.525972 0.000000 3.482698 3.677109 4.723252 3.650853 2.551323 2.959341 1.536151 3.143272 2.944364 4.785288 0.000000 4.206176 4.489250 5.322087 4.470352 3.013459 3.201182 2.086869 3.857784 2.055162 4.872320 1.001422 0.000000 3.410509 4.647991 3.566888 3.634491 2.476097 1.417589 2.900707 4.584985 3.689741 3.190839 3.856767 3.861215 0.000000 3.549354 4.863990 3.323846 3.794732 2.932224 1.945684 3.587005 5.177453 4.651621 3.592375 4.717244 4.798963 0.991612 0.000000 3.834405 3.671250 5.132350 4.072096 3.101343 3.718607 2.114449 3.557488 3.629745 5.681999 0.963633 1.578533 4.747087 5.568070 0.000000 3.572149 4.840503 3.899580 3.407815 2.841478 1.897640 3.082582 3.904524 3.763593 2.236451 3.804972 3.895035 0.990184 1.562376 4.733405 0.000000 5.507255 5.906610 6.434625 5.851629 4.118717 4.015060 3.394080 5.167229 0.984037 5.287614 2.615544 1.616892 4.253005 5.213063 3.084110 4.399488 0.000000 5.500996 5.863702 6.298661 6.059941 4.041413 3.959091 3.461736 5.806906 1.539973 5.817337 3.020072 2.090640 4.247192 5.136496 3.426155 4.603303 0.963075 0.000000 4.212918 4.821167 5.349701 3.391425 3.908430 3.874455 3.316006 0.962821 4.195814 3.103666 2.773695 3.284587 4.185238 4.897304 3.344820 3.483678 4.417260 5.122594 0.000000 3.787945 4.281369 5.013075 3.268522 3.273587 3.374152 2.523729 1.531539 3.567780 3.576343 1.797770 2.360468 3.900988 4.702524 2.399285 3.397990 3.641748 4.299282 0.978406 0.000000 4.273077 5.461215 4.793551 3.526065 3.921445 3.249602 3.925543 3.046400 4.492682 0.962768 4.240785 4.481816 2.691092 3.073810 5.117915 1.703467 5.143713 5.613852 2.671074 3.076266 0.000000 4.083337 5.102868 4.870325 3.255929 3.733296 3.282230 3.512645 2.128146 4.205973 1.562636 3.560246 3.891626 3.092292 3.656270 4.377415 2.184291 4.731061 5.303120 1.680671 2.168806 0.991413 0.000000 4.134439 5.445222 3.371135 4.307318 4.065642 3.302285 4.902582 6.185178 6.359609 4.565696 6.181017 6.393886 2.685110 1.708165 6.968381 2.994175 6.907195 6.792833 6.096896 6.037208 4.034870 4.751887 0.000000 3.677174 4.886162 2.681561 4.064496 3.790706 3.231400 4.732125 6.317078 6.629874 5.222654 6.138932 6.427688 3.017533 2.121173 6.837484 3.456939 7.058874 6.872709 6.321719 6.171661 4.571097 5.155205 0.962891 0.000000 3.974523 5.321068 3.345638 3.835258 4.115984 3.403074 4.881039 5.606969 6.491607 4.069743 6.079971 6.395551 2.849773 2.023322 6.867811 2.839434 7.052664 7.064095 5.601820 5.676307 3.487088 4.217717 0.982874 1.533924 0.000000 4.081515 5.355593 3.849018 3.330984 4.516593 3.972811 5.059936 4.620302 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5.348274 4.802016 5.305906 0.980018 0.000000 6.095183 6.996015 6.340519 6.621055 4.699996 3.982669 4.702657 6.395873 2.283605 5.039725 4.974320 4.262544 3.229711 3.916014 5.727247 3.618119 3.221842 3.646597 6.132259 5.633272 4.895340 5.218082 5.618675 5.843524 5.961441 6.688093 6.048897 6.738324 0.965127 1.546051 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:1.185,1.5047,-.6674;1.0535,2.8845,-.7935;2.0095,.9665,-1.6651;1.733,1.1921,.6084;-.1703,.892,-.8176;-.2083,-.1383,-.765;-.9039,1.2635,-.2147;.5205,.9603,2.1798;-3.699,-.5425,-.646;-.4177,-2.5641,2.5799;-2.069,1.6663,.7293;-2.8725,1.1512,.4494;-.2898,-1.645,-.6915;.5761,-1.9187,-1.0731;-2.2989,2.6025,.6709;-.2323,-1.8511,.2719;-4.1157,.1174,-.0426;-4.7504,.5966,-.5898;-.2776,.6969,2.6626;-1.0008,1.0399,2.1016;.0244,-1.9376,1.9943;-.176,-1.0337,2.3366;2.3366,-1.9865,-1.479;2.3945,-1.0791,-1.8125;2.5773,-1.8953,-.5305;2.7062,-1.4708,1.2462;1.8377,-1.7683,1.5822;2.5758,-.5208,1.1039;-2.8717,-1.6914,-1.6885;-1.9471,-1.7699,-1.3732;-3.2502,-2.5735,-1.5885; 0.5029565 0.3714298 0.3319751 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= 1.20D-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 -2.96871402e+00 -5.30386239e-01 5.99924728e-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 0.004098155 0.008562180 -0.000805736 0.004890889 -0.008063013 -0.005452335 -0.008844163 0.002014979 -0.003091113 -0.000499762 -0.000555291 0.009261358 0.000281568 0.000216238 -0.000088013 0.000736726 -0.003454344 -0.000992500 -0.002917955 -0.000885724 -0.000119028 -0.000885855 -0.003121247 0.000938299 -0.000804769 0.001215033 0.001313900 0.000306250 0.001981903 0.001874198 0.001065089 0.000438857 0.001447119 0.000023360 -0.001810307 0.000275240 -0.000066794 0.004292548 0.000733691 0.001536128 0.000289446 -0.000067925 0.001371957 -0.001714122 -0.000586306 -0.000218181 0.000031264 0.000340643 0.002382859 0.000533568 0.000077705 0.000089431 0.000993234 -0.003139099 0.001080874 0.000987462 0.001645356 0.001083569 0.000360173 -0.002911798 -0.001968174 -0.000503280 -0.000597155 0.000132808 0.000077647 0.000231213 -0.001793496 0.002342238 0.000080969 -0.000714128 -0.002099365 -0.003003057 0.000028902 -0.000648649 0.001871585 -0.002876146 0.001404928 0.000946966 0.003628914 0.001679198 0.000699836 0.001218490 -0.003800496 -0.001696254 0.002163172 0.002146892 -0.000473469 -0.004681653 -0.001356296 -0.002295166 0.000151933 -0.001555653 0.003580878 0.009261358 0.002601926 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04214677247 -1013.04214758550 -0.000000813029 -1013.04214758855 -0.000000003056 -1013.04214759263 -0.000000004079 -1013.04214759273 -0.000000000101 -1013.04214759 5 1.009736749383e+03 -4.573274239040e+03 1.463614263294e+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) PT58373.300S Fri Sep 30 01:12:35 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 0.953820 -0.404823 -0.428068 -0.419748 -0.937948 0.614722 0.556414 0.289885 0.416771 0.325951 -0.827987 0.482995 -0.916027 0.462306 0.345104 0.457226 -0.723603 0.310363 -0.659992 0.398389 -0.781802 0.424074 -0.699398 0.309034 0.399011 -0.661255 0.384364 0.300036 -0.593316 0.320798 0.302703 -0.00000 -24.65864 -24.65479 -24.65168 -19.16869 -19.14067 -19.13447 -19.13240 -19.12683 -19.12679 -19.12483 -19.12263 -19.12223 -6.87522 -1.21256 -1.16884 -1.16774 -1.06936 -1.03208 -1.03081 -1.02244 -1.01630 -1.01242 -1.00842 -1.00498 -1.00007 -0.60055 -0.58523 -0.55272 -0.54886 -0.54668 -0.53973 -0.53509 -0.53315 -0.53152 -0.52822 -0.52256 -0.51284 -0.50320 -0.45424 -0.44300 -0.43286 -0.42998 -0.42347 -0.41300 -0.41104 -0.40593 -0.40193 -0.39975 -0.38862 -0.38714 -0.37948 -0.37848 -0.36932 -0.34531 -0.33792 -0.33263 -0.32736 -0.32564 -0.32478 -0.32288 -0.31808 -0.00481 0.02055 0.02485 0.02925 0.05530 0.05830 0.06845 0.08294 0.08530 0.10224 0.11122 0.11413 0.12025 0.13125 0.13522 0.13620 0.14414 0.14674 0.15389 0.16106 0.16854 0.16948 0.17477 0.17758 0.18741 0.19477 0.20021 0.20304 0.20892 0.21418 0.22014 0.22050 0.22199 0.23020 0.23709 0.23981 0.24836 0.25038 0.25349 0.25775 0.26027 0.26742 0.27134 0.27585 0.27726 0.27832 0.28392 0.28710 0.29383 0.29606 0.30042 0.30448 0.30604 0.31169 0.31738 0.33204 0.34174 0.34760 0.35680 0.36467 0.37687 0.39363 0.40276 0.41787 0.42663 0.43627 0.45869 0.46360 0.47709 0.49031 0.49696 0.50965 0.51369 0.51592 0.52602 0.53213 0.53612 0.54425 0.55030 0.56246 0.57196 0.58005 0.58293 0.59441 0.60591 0.60869 0.62022 0.63402 0.64152 0.65215 0.66747 0.67999 0.70639 0.71179 0.71985 0.79220 0.91634 0.94649 0.95252 0.95462 0.96606 0.97068 0.97790 0.98846 1.00450 1.01250 1.01664 1.02265 1.03475 1.04194 1.05021 1.05474 1.05847 1.06887 1.08848 1.09328 1.09785 1.10691 1.11103 1.11570 1.13836 1.14599 1.14710 1.18694 1.19780 1.24665 1.24763 1.26339 1.27808 1.29348 1.30236 1.30900 1.31161 1.31678 1.32577 1.33410 1.33988 1.34965 1.35512 1.35903 1.36762 1.37356 1.38176 1.38832 1.40155 1.41064 1.41944 1.42586 1.43035 1.44168 1.45290 1.46742 1.47131 1.48548 1.49091 1.49742 1.52132 1.52657 1.54335 1.57080 1.57954 1.59141 1.59609 1.59697 1.60852 1.61778 1.62830 1.65964 1.66305 1.68709 1.69198 1.70902 1.72521 1.74233 1.76138 1.78546 1.78990 1.80581 1.83871 1.87096 1.88278 1.94980 2.01745 2.02008 2.03126 2.04300 2.05421 2.10486 2.12047 2.14942 2.15420 2.17732 2.20254 2.24197 2.28032 2.29554 2.32228 2.33432 2.34223 2.37426 2.38947 2.39372 2.41677 2.42730 2.43898 2.49938 2.55691 2.56692 2.60696 2.62525 2.65629 2.67326 2.67750 2.70612 2.72986 2.73658 2.74555 2.76217 2.78575 2.80723 2.81516 2.86792 2.93008 2.97128 3.07725 3.08493 3.09515 3.10224 3.11501 3.11843 3.12742 3.13418 3.13909 3.15302 3.16000 3.16543 3.16962 3.17508 3.18424 3.20594 3.22272 3.28037 3.29807 3.30738 3.31190 3.31707 3.33956 3.35240 3.36479 3.38506 3.46830 3.64980 3.67839 3.69537 3.70149 3.71329 3.73624 3.73956 3.74303 3.77978 3.79761 3.79812 3.80967 3.82307 3.83127 3.83630 3.88264 3.89645 3.90837 3.91149 3.91865 3.92195 3.92830 3.93828 3.94477 3.95974 3.96280 3.97195 4.08217 4.23752 4.25306 4.39916 4.63688 4.65347 4.98521 4.98917 5.00386 5.02841 5.03926 5.04701 5.05820 5.07787 5.13218 5.37194 5.39190 5.39821 5.41364 5.43846 5.45682 5.47372 5.49094 5.56024 5.65492 5.65546 5.66628 5.66872 5.67296 5.67629 5.68458 5.71994 5.77904 6.31546 6.31971 6.34139 6.40676 6.42838 6.44162 6.47990 6.60913 6.64096 14.55339 49.87179 49.88325 49.90575 49.91239 49.91968 49.92319 49.93503 49.95665 49.99037 66.82769 66.84520 66.84618 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 1.024244 -0.399696 -0.429943 -0.450673 -0.955654 0.630305 0.589342 0.284137 0.431645 0.367411 -0.816436 0.467893 -0.892451 0.416551 0.345818 0.443179 -0.739895 0.317966 -0.640249 0.381602 -0.778571 0.392792 -0.689429 0.318304 0.364971 -0.660436 0.370426 0.301479 -0.748993 0.427980 0.326382 -0.00000 -4.24409701e+00 -7.40497285e-01 8.57992189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.7874 -1.8822 2.1808 11.1654 -84.8673 -80.5052 -96.1535 -0.0799 5.5993 -3.8768 2.3080 6.6701 -8.9781 -0.0799 5.5993 -3.8768 -120.1350 -24.4499 0.0637 -93.6562 46.7565 -27.8014 -12.6625 -16.5688 33.7260 3.1796 -1976.5130 -1245.3718 -1122.7476 23.7470 134.5735 52.2540 -16.3597 -27.1914 -106.9839 -517.2902 -591.1025 -370.8647 21.6077 39.1370 46.5857 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0421476 5.871E-9 8.655E-6 -1.3162041,2.3258722,-1.0096681,1.7390147,-6.5152183,3.4835449 C01 [X(B1F3H18O9)] 3.6257876 2.3625997 0.7540778 -0.000027685 -0.000014556 0.000005795 0.000013631 -0.000010707 -0.000004136 0.000000047 -0.000000162 0.000007145 -0.000000305 -0.000006791 0.000008983 -0.000004097 0.000019153 -0.000015738 0.000010531 0.000006505 0.000009137 0.000008192 -0.000008076 0.000016231 -0.000000713 -0.000006379 -0.000003194 -0.000007498 0.000004368 -0.000006838 0.000001269 0.000002514 0.000006574 -0.000015949 -0.000007113 0.000024170 0.000006679 -0.000000894 -0.000016561 -0.000003400 -0.000003588 -0.000002719 -0.000000473 0.000002250 0.000005518 0.000010730 0.000009908 -0.000012466 0.000004733 0.000002277 -0.000013773 0.000002438 0.000002655 0.000001776 0.000001886 0.000001193 -0.000008656 0.000001045 0.000009914 0.000013016 0.000003406 0.000005336 -0.000011244 -0.000003516 0.000009485 -0.000003538 0.000006556 -0.000000156 0.000001654 0.000000189 -0.000004771 -0.000006529 -0.000006212 -0.000002715 0.000001847 -0.000001651 -0.000004336 0.000013483 0.000000360 -0.000000144 -0.000002559 0.000006061 0.000006162 0.000007063 0.000004316 -0.000006003 0.000002715 0.000000984 0.000007985 -0.000012061 -0.000016729 -0.000018522 -0.000001063 0.000005177 0.000005208 -0.000004032 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:-.6348,-1.4592,-1.2434;-.0013,-2.4263,-2.0183;-1.8637,-1.0719,-1.7956;-.8529,-1.9664,.0684;.2439,-.2508,-1.1964;-.1239,.5545,-.6654;1.2086,-.4043,-.904;.5717,-1.7744,1.4565;2.7654,2.558,-.6567;.0779,1.2985,3.3993;2.661,-.4965,-.3627;3.0635,.4106,-.4303;-.6404,1.7463,.106;-1.6137,1.6744,-.0279;3.2206,-1.093,-.8762;-.485,1.5167,1.053;3.573,2.0215,-.4744;4.1514,2.1672,-1.2333;1.2996,-1.3539,1.9389;1.8954,-1.0524,1.2251;-.2263,.8092,2.6254;.4147,.0726,2.4811;-3.2842,1.0065,-.2069;-3.0674,.3932,-.9244;-3.1714,.4591,.6014;-2.5794,-.6053,1.969;-1.8484,-.068,2.333;-2.1253,-1.2305,1.3835;1.274,3.4387,-.9587;.5375,2.9227,-.569;1.2745,4.2792,-.4844; Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 9Agua-BF3 CONF294 water 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:-.6348,-1.4592,-1.2434;-.0013,-2.4263,-2.0183;-1.8637,-1.0719,-1.7956;-.8529,-1.9664,.0684;.2439,-.2508,-1.1964;-.1239,.5545,-.6654;1.2086,-.4043,-.904;.5717,-1.7744,1.4565;2.7654,2.558,-.6567;.0779,1.2985,3.3993;2.661,-.4965,-.3627;3.0635,.4106,-.4304;-.6404,1.7463,.106;-1.6137,1.6744,-.0279;3.2206,-1.093,-.8762;-.485,1.5167,1.053;3.573,2.0215,-.4744;4.1514,2.1672,-1.2333;1.2996,-1.3539,1.9389;1.8954,-1.0524,1.2251;-.2263,.8092,2.6254;.4147,.0726,2.4811;-3.2842,1.0065,-.2069;-3.0674,.3932,-.9244;-3.1714,.4591,.6014;-2.5794,-.6053,1.969;-1.8484,-.068,2.3331;-2.1253,-1.2305,1.3835;1.274,3.4387,-.9587;.5375,2.9227,-.569;1.2745,4.2792,-.4844; Optimization 9Agua-BF3 CONF294 water 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/water/CONF294/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 9 9 10 11 11 11 12 13 13 14 16 17 19 19 21 21 23 23 25 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 12 15 20 17 14 16 23 21 18 20 22 22 27 24 25 26 27 28 30 31 1.3917 1.4018 1.4232 1.4949 1.0323 1.0196 1.5107 1.5527 0.9692 0.9865 1.7582 0.9648 0.9947 0.9658 1.8483 1.6901 0.985 0.9868 1.808 1.7436 0.9653 0.9775 1.764 0.987 1.8672 0.9685 0.9827 1.8313 0.9776 0.9695 0.98 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 7 12 12 15 6 6 14 9 9 12 8 8 20 10 10 10 16 16 22 14 14 24 25 25 27 9 9 30 1 1 1 1 1 1 5 5 5 11 11 11 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 20 15 20 20 14 16 16 12 18 18 20 22 22 16 22 27 22 27 27 24 25 25 27 28 28 30 31 31 111.8235 109.5916 108.1598 109.0965 107.7205 110.4313 115.9376 116.329 107.8758 107.4993 113.1647 85.9788 107.0149 120.0213 120.7285 102.1739 104.6321 105.6062 106.048 105.252 110.1836 103.1858 97.3052 106.308 124.3521 106.9213 129.6282 105.5032 85.4409 100.9957 95.7622 91.0493 103.3451 101.5606 94.3148 103.2448 107.7838 110.5641 105.2751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 17 11 13 13 11 19 23 21 5 5 17 11 13 13 11 19 23 21 6 7 9 12 14 16 20 22 25 27 6 7 9 12 14 16 20 22 25 27 13 11 29 17 23 21 19 21 26 26 13 11 29 17 23 21 19 21 26 26 8 10 1 10 1 1 3 1 1 1 8 10 1 10 1 1 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.3462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7852 177.0829 174.1108 164.4521 169.5319 166.555 167.4903 168.8272 165.083 179.0296 183.6106 178.979 183.4359 171.7869 180.6779 180.0253 176.0023 173.7148 179.162 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 15 15 20 20 7 7 12 12 15 15 6 6 6 14 14 14 6 6 16 16 12 12 18 18 8 8 8 20 20 20 10 10 16 16 22 22 14 14 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 29 29 29 29 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 12 15 20 12 15 20 14 16 14 16 9 18 9 18 9 18 8 22 8 22 8 22 10 22 27 10 22 27 24 25 24 25 30 31 30 31 10 16 27 10 16 27 25 28 25 28 25 28 27 28 27 28 178.6816 -52.8898 57.6485 -173.9229 -61.3998 67.0287 178.9116 60.7367 -61.1975 -50.1518 -168.3267 69.739 -31.9894 78.0828 -164.5879 -54.5156 11.3825 -101.8152 133.6906 20.4928 -81.5323 165.2699 31.807 -67.0846 137.1171 38.2254 -80.1798 -179.0714 141.5637 17.7985 -82.0232 -113.3992 122.8355 23.0138 -16.4531 86.7978 -122.1061 -18.8552 29.4305 143.7559 145.9326 -99.7421 157.5932 -66.4357 19.6855 -97.8001 38.171 124.2922 115.2111 -149.764 -16.9264 78.0985 -121.6616 -26.6367 21.2909 -82.327 116.2726 12.6547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00069 0.00098 0.00155 0.00205 0.00212 0.00284 0.00315 0.00351 0.00452 0.00476 0.00521 0.00570 0.00631 0.00676 0.00707 0.00785 0.00866 0.00911 0.00991 0.01026 0.01051 0.01130 0.01187 0.01258 0.01342 0.01372 0.01401 0.01440 0.01510 0.01596 0.01705 0.01793 0.01797 0.01903 0.01947 0.02090 0.02161 0.02198 0.02407 0.02471 0.02717 0.02955 0.03347 0.03742 0.04296 0.04603 0.04737 0.05391 0.05544 0.05880 0.06030 0.06224 0.06653 0.07490 0.09178 0.09468 0.09778 0.12531 0.14190 0.18299 0.18950 0.20261 0.27253 0.28021 0.30366 0.34248 0.36833 0.38850 0.40539 0.41451 0.42572 0.43325 0.44085 0.45393 0.45601 0.45906 0.47154 0.47396 0.50436 0.50807 0.51082 0.52478 0.52605 0.52694 0.52807 1.56569 Angle between quadratic step and forces= 77.11 degrees. 1 2 3 0.00198988 0.00000209 0.00000000 0.00000147 0.00000031 0.00000031 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 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63002 2.64895 2.68955 2.82491 1.95078 1.92684 2.85484 2.93420 1.83155 1.86430 3.32253 1.82325 1.87968 1.82510 3.49280 3.19379 1.86147 1.86480 3.41657 3.29487 1.82420 1.84721 3.33355 1.86525 3.52847 1.83029 1.85703 3.46070 1.84733 1.83205 1.85197 1.82382 1.95169 1.91273 1.88774 1.90409 1.88008 1.92739 2.02349 2.03032 1.88279 1.87622 1.97510 1.50061 1.86776 2.09477 2.10711 1.78327 1.82618 1.84318 1.85089 1.83699 1.92307 1.80093 1.69830 1.85542 2.17035 1.86613 2.26244 1.84138 1.49122 1.76271 1.67137 1.58911 1.80371 1.77257 1.64610 1.80196 1.88118 1.92971 1.83740 3.14763 3.05058 3.09068 3.03881 2.87023 2.95889 2.90693 2.92326 2.94659 2.88124 3.12466 3.20461 3.12377 3.20156 2.99825 3.15342 3.14203 3.07182 3.03190 3.12697 3.11858 -0.92310 1.00616 -3.03553 -1.07163 1.16987 3.12260 1.06006 -1.06810 -0.87531 -2.93786 1.21718 -0.55832 1.36280 -2.87260 -0.95148 0.19866 -1.77701 2.33334 0.35767 -1.42301 2.88450 0.55514 -1.17085 2.39314 0.66716 -1.39940 -3.12539 2.47075 0.31064 -1.43157 -1.97919 2.14388 0.40167 -0.28716 1.51491 -2.13115 -0.32909 0.51366 2.50901 2.54700 -1.74083 2.75052 -1.15952 0.34358 -1.70693 0.66621 2.16931 2.01081 -2.61387 -0.29542 1.36308 -2.12340 -0.46490 0.37160 -1.43688 2.02934 0.22087 0.00002 -0.00000 0.00001 0.00003 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00001 0.00010 0.00008 -0.00003 -0.00033 0.00029 -0.00001 0.00001 0.00010 0.00001 0.00001 0.00003 -0.00019 0.00013 0.00002 -0.00007 -0.00007 0.00033 0.00001 0.00001 -0.00026 0.00002 -0.00016 -0.00002 0.00006 -0.00068 0.00003 0.00001 0.00003 0.00001 0.00004 -0.00005 -0.00008 0.00008 -0.00006 0.00006 0.00046 0.00003 0.00022 -0.00068 -0.00057 -0.00065 -0.00027 0.00116 0.00052 0.00024 -0.00007 0.00002 -0.00048 0.00003 0.00008 0.00003 0.00106 0.00025 0.00160 0.00004 -0.00093 0.00006 0.00013 -0.00119 0.00035 -0.00017 -0.00001 -0.00023 0.00111 0.00016 0.00017 -0.00076 0.00001 0.00079 0.00044 0.00004 0.00006 0.00030 -0.00085 0.00030 -0.00009 0.00042 0.00024 -0.00012 0.00031 -0.00031 0.00014 0.00005 0.00060 -0.00029 -0.00003 -0.00018 0.00014 -0.00207 -0.00124 -0.00204 -0.00121 -0.00214 -0.00131 -0.00290 -0.00167 -0.00187 -0.00175 -0.00051 -0.00072 0.00173 0.00191 0.00072 0.00090 -0.00047 -0.00025 -0.00179 -0.00157 0.00035 0.00057 0.00140 0.00018 0.00029 -0.00093 0.00237 0.00115 0.00153 -0.00005 0.00122 0.00157 -0.00001 0.00126 -0.00202 -0.00207 -0.00205 -0.00209 0.00090 0.00057 0.00085 0.00052 -0.00294 -0.00073 -0.00081 -0.00255 -0.00034 -0.00042 0.00079 0.00197 -0.00114 0.00003 -0.00133 -0.00016 0.00131 0.00095 0.00161 0.00124 0.00007 -0.00003 -0.00001 0.00010 0.00008 -0.00003 -0.00033 0.00029 -0.00001 0.00001 0.00010 0.00001 0.00001 0.00003 -0.00019 0.00013 0.00002 -0.00007 -0.00007 0.00033 0.00001 0.00001 -0.00026 0.00002 -0.00016 -0.00002 0.00006 -0.00068 0.00003 0.00001 0.00003 0.00001 0.00004 -0.00005 -0.00008 0.00008 -0.00006 0.00006 0.00046 0.00003 0.00022 -0.00068 -0.00057 -0.00065 -0.00027 0.00116 0.00052 0.00024 -0.00007 0.00002 -0.00048 0.00003 0.00008 0.00003 0.00106 0.00025 0.00160 0.00004 -0.00093 0.00006 0.00013 -0.00119 0.00035 -0.00017 -0.00001 -0.00023 0.00111 0.00016 0.00017 -0.00076 0.00001 0.00079 0.00044 0.00004 0.00006 0.00030 -0.00085 0.00030 -0.00009 0.00042 0.00024 -0.00012 0.00031 -0.00031 0.00014 0.00005 0.00060 -0.00029 -0.00003 -0.00018 0.00014 -0.00207 -0.00125 -0.00204 -0.00121 -0.00214 -0.00131 -0.00290 -0.00167 -0.00187 -0.00175 -0.00051 -0.00072 0.00173 0.00191 0.00072 0.00090 -0.00047 -0.00025 -0.00179 -0.00157 0.00035 0.00057 0.00140 0.00018 0.00029 -0.00094 0.00237 0.00115 0.00153 -0.00005 0.00122 0.00157 -0.00001 0.00126 -0.00202 -0.00207 -0.00205 -0.00209 0.00090 0.00057 0.00085 0.00052 -0.00294 -0.00073 -0.00081 -0.00255 -0.00034 -0.00042 0.00079 0.00197 -0.00114 0.00003 -0.00133 -0.00016 0.00131 0.00095 0.00161 0.00124 2.63009 2.64892 2.68953 2.82501 1.95086 1.92681 2.85451 2.93448 1.83154 1.86432 3.32264 1.82325 1.87969 1.82512 3.49261 3.19391 1.86149 1.86473 3.41650 3.29521 1.82421 1.84722 3.33329 1.86527 3.52830 1.83026 1.85709 3.46001 1.84736 1.83206 1.85199 1.82384 1.95173 1.91269 1.88767 1.90417 1.88002 1.92745 2.02395 2.03035 1.88301 1.87554 1.97453 1.49996 1.86749 2.09592 2.10762 1.78352 1.82611 1.84319 1.85041 1.83702 1.92315 1.80096 1.69935 1.85567 2.17195 1.86617 2.26151 1.84144 1.49136 1.76152 1.67171 1.58894 1.80370 1.77234 1.64721 1.80213 1.88135 1.92895 1.83741 3.14842 3.05102 3.09072 3.03887 2.87053 2.95804 2.90723 2.92317 2.94701 2.88149 3.12454 3.20492 3.12346 3.20170 2.99830 3.15403 3.14174 3.07179 3.03171 3.12710 3.11651 -0.92435 1.00411 -3.03674 -1.07377 1.16856 3.11970 1.05839 -1.06997 -0.87706 -2.93837 1.21646 -0.55659 1.36471 -2.87188 -0.95058 0.19819 -1.77726 2.33155 0.35610 -1.42265 2.88508 0.55654 -1.17067 2.39343 0.66622 -1.39703 -3.12424 2.47228 0.31059 -1.43035 -1.97762 2.14387 0.40292 -0.28918 1.51284 -2.13320 -0.33118 0.51456 2.50959 2.54785 -1.74030 2.74758 -1.16025 0.34276 -1.70948 0.66587 2.16888 2.01160 -2.61191 -0.29657 1.36311 -2.12473 -0.46505 0.37291 -1.43593 2.03095 0.22211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.008310 0.001990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.266759e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1086.9035441845 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) -0.0345632515 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.391746 0.000000 1.401766 2.313525 0.000000 1.423246 2.300209 2.301301 0.000000 1.494878 2.338475 2.339920 2.397019 0.000000 2.156450 3.275732 2.636197 2.724815 1.032310 0.000000 2.150908 2.606572 3.267974 2.763236 1.019642 1.658773 0.000000 2.973983 3.581501 4.123151 1.998281 3.076757 3.226457 2.802636 0.000000 5.295704 5.861095 5.991875 5.838516 3.813004 3.516008 3.355599 5.296051 0.000000 5.446851 6.575011 6.031204 4.756143 4.852626 4.137143 4.764033 3.669005 5.025919 0.000000 3.544711 3.681431 4.780891 3.833272 2.568584 2.991906 1.552711 3.050881 3.070381 4.903790 0.000000 4.223182 4.467977 5.323463 4.608389 2.995760 3.199283 2.080654 3.813629 2.179791 4.936442 0.994683 0.000000 3.477985 4.725628 3.613121 3.718933 2.542938 1.510719 3.010607 3.960911 3.583355 3.400365 4.018592 3.973795 0.000000 3.500768 4.835000 3.275599 3.720637 2.919314 1.969828 3.612977 4.344384 4.511427 3.840335 4.806003 4.861640 0.985048 0.000000 3.890189 3.669175 5.166819 4.271873 3.110109 3.734219 2.126852 3.594831 3.685854 5.820348 0.965799 1.576192 4.892271 5.634627 0.000000 3.761967 5.021375 4.088557 3.638219 2.952139 2.002312 3.223073 3.480097 3.817428 2.422687 3.994311 4.001993 0.986812 1.570710 4.925902 0.000000 5.514755 5.911176 6.393143 5.982142 4.094803 3.981868 3.414543 5.210072 0.986547 5.267198 2.680339 1.690079 4.262092 5.217424 3.160010 4.365207 0.000000 6.004960 6.241949 6.854918 6.620004 4.595328 4.604512 3.921898 5.965425 1.551188 6.229704 3.174059 2.216763 4.993263 5.910371 3.409270 5.210277 0.965326 0.000000 3.725621 4.301343 4.902240 2.916692 3.487282 3.528526 2.998677 0.969216 4.918233 3.265078 2.808235 3.440700 4.090800 4.639606 3.418128 3.494277 4.731331 5.531238 0.000000 3.558250 4.000542 4.822397 3.118738 3.038654 3.198988 2.329090 1.525488 4.163321 3.682087 1.848312 2.499064 3.939025 4.617288 2.484611 3.506646 3.892446 4.636751 0.977500 0.000000 4.503404 5.664175 5.075906 3.825524 3.993830 3.302255 3.998493 2.945883 4.772957 0.964821 4.355471 4.507717 2.719836 3.116659 5.268896 1.743572 5.051032 5.991551 2.734674 3.150911 0.000000 4.161741 5.163506 4.979039 3.403727 3.695577 3.228400 3.509437 2.118021 4.642042 1.568280 3.668341 3.950535 3.091252 3.602093 4.528060 2.221333 4.744182 5.669839 1.764039 2.244045 0.987047 0.000000 3.764813 5.083618 2.976895 3.850353 3.873972 3.225293 4.760432 5.036743 6.261621 4.938993 6.134244 6.379586 2.763113 1.807973 6.868004 3.111797 6.937083 7.595369 5.584564 5.754883 4.172768 4.666873 0.000000 3.074171 4.306607 2.086706 3.384816 3.384258 2.959287 4.349738 4.859023 6.227353 5.422807 5.824186 6.150805 2.963554 2.135056 6.461443 3.441103 6.851886 7.440002 5.506465 5.598167 4.565769 4.881110 0.968546 0.000000 3.676625 5.023709 3.130403 3.397403 3.924316 3.301746 4.711269 4.441948 6.421434 4.369370 5.988306 6.319942 2.882433 2.073532 6.741735 2.922252 7.006118 7.740038 5.006586 5.324175 3.590739 4.067356 0.982698 1.530736 0.000000 3.850993 5.085347 3.860259 2.906106 4.256314 3.783507 4.758513 3.399881 6.743047 3.568224 5.736801 6.215472 3.572229 3.180756 6.478739 3.119097 7.121977 7.952765 3.950711 4.558274 2.822977 3.112406 2.798058 3.099469 1.831322 0.000000 4.024859 5.282738 4.248932 3.118229 4.107064 3.514593 4.465064 3.088246 6.092827 2.591383 5.271220 5.656230 3.116258 2.943658 6.086518 2.451299 6.452874 7.328973 3.423277 4.026569 1.867185 2.272375 3.109248 3.508499 2.242077 0.977564 0.000000 3.028946 4.184876 3.193709 1.972287 3.637120 3.374916 4.126771 2.752309 6.514226 3.913333 5.147530 5.736524 3.563510 3.269907 5.805577 3.216723 6.818956 7.601990 3.471859 4.027835 3.051119 3.058591 2.979383 2.974927 2.135600 0.969481 1.526367 0.000000 5.264415 6.094833 5.557949 5.898561 3.837944 3.218467 3.843878 5.788179 1.758208 5.000301 4.214788 3.556819 2.768138 3.509663 4.932808 3.291667 2.743838 3.157800 5.600524 5.032421 4.691625 4.888865 5.220887 5.303148 5.574367 6.306684 5.734309 6.232396 0.000000 4.585955 5.568042 4.819524 5.122778 3.248265 2.460764 3.410486 5.115379 2.259264 4.312345 4.030207 3.565205 1.796419 2.545371 4.839394 2.377680 3.167849 3.751307 5.015963 4.567760 3.905747 4.176260 4.290544 4.418178 4.603893 5.348274 4.802016 5.305906 0.980018 0.000000 6.095183 6.996015 6.340519 6.621055 4.699996 3.982669 4.702657 6.395873 2.283605 5.039725 4.974320 4.262544 3.229711 3.916014 5.727247 3.618119 3.221842 3.646597 6.132259 5.633272 4.895340 5.218082 5.618675 5.843524 5.961441 6.688093 6.048897 6.738324 0.965127 1.546051 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:1.185,1.5047,-.6674;1.0535,2.8845,-.7935;2.0095,.9665,-1.6651;1.733,1.1921,.6084;-.1703,.892,-.8176;-.2083,-.1383,-.765;-.9039,1.2635,-.2147;.5205,.9603,2.1798;-3.699,-.5425,-.646;-.4177,-2.5641,2.5799;-2.069,1.6663,.7293;-2.8725,1.1512,.4494;-.2898,-1.645,-.6915;.5761,-1.9187,-1.0731;-2.2989,2.6025,.6709;-.2323,-1.8511,.2719;-4.1157,.1174,-.0426;-4.7504,.5966,-.5898;-.2776,.6969,2.6626;-1.0008,1.0399,2.1016;.0244,-1.9376,1.9943;-.176,-1.0337,2.3366;2.3366,-1.9865,-1.479;2.3945,-1.0791,-1.8125;2.5773,-1.8953,-.5305;2.7062,-1.4708,1.2462;1.8377,-1.7683,1.5822;2.5758,-.5208,1.1039;-2.8717,-1.6914,-1.6885;-1.9471,-1.7699,-1.3732;-3.2502,-2.5735,-1.5885; 0.5029565 0.3714298 0.3319751 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= 1.20D-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 -1013.04214759271 -1013.04214759 1 1.009736773238e+03 -4.573274228893e+03 1.463614229292e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 4.33D+01 9.92D-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= 2.31D+00 1.30D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.51D-02 2.02D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.23D-04 8.44D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.37D-07 4.30D-05. 62 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.33D-10 1.51D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 3.16D-13 3.71D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 3.64D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 537 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.753 -1.356 117.794 -2.050 1.648 113.274 109.791 -1.334 111.876 -2.054 0.423 105.987 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10927.200S Fri Sep 30 01:38:17 2022 -24.65864 -24.65479 -24.65168 -19.16869 -19.14067 -19.13447 -19.13240 -19.12682 -19.12679 -19.12483 -19.12263 -19.12223 -6.87522 -1.21256 -1.16884 -1.16774 -1.06936 -1.03208 -1.03081 -1.02244 -1.01630 -1.01242 -1.00842 -1.00498 -1.00007 -0.60055 -0.58523 -0.55272 -0.54886 -0.54668 -0.53973 -0.53509 -0.53315 -0.53152 -0.52822 -0.52256 -0.51284 -0.50320 -0.45424 -0.44300 -0.43286 -0.42998 -0.42347 -0.41300 -0.41104 -0.40593 -0.40193 -0.39975 -0.38862 -0.38714 -0.37948 -0.37848 -0.36932 -0.34531 -0.33792 -0.33263 -0.32736 -0.32564 -0.32478 -0.32288 -0.31808 -0.00481 0.02055 0.02485 0.02925 0.05530 0.05830 0.06845 0.08294 0.08530 0.10224 0.11122 0.11413 0.12025 0.13125 0.13522 0.13620 0.14414 0.14674 0.15389 0.16106 0.16854 0.16948 0.17477 0.17758 0.18741 0.19477 0.20021 0.20304 0.20892 0.21418 0.22014 0.22050 0.22199 0.23020 0.23709 0.23981 0.24836 0.25038 0.25349 0.25775 0.26027 0.26742 0.27134 0.27585 0.27726 0.27832 0.28392 0.28710 0.29383 0.29606 0.30042 0.30448 0.30604 0.31169 0.31738 0.33204 0.34174 0.34760 0.35680 0.36467 0.37687 0.39363 0.40276 0.41787 0.42663 0.43627 0.45869 0.46360 0.47709 0.49031 0.49696 0.50965 0.51369 0.51592 0.52602 0.53213 0.53612 0.54425 0.55030 0.56246 0.57196 0.58005 0.58293 0.59441 0.60591 0.60869 0.62022 0.63402 0.64152 0.65215 0.66747 0.67999 0.70639 0.71179 0.71985 0.79220 0.91634 0.94649 0.95252 0.95462 0.96606 0.97068 0.97790 0.98846 1.00450 1.01250 1.01664 1.02265 1.03475 1.04194 1.05021 1.05474 1.05847 1.06887 1.08848 1.09328 1.09785 1.10691 1.11103 1.11570 1.13836 1.14599 1.14710 1.18694 1.19779 1.24665 1.24763 1.26339 1.27808 1.29348 1.30236 1.30900 1.31161 1.31678 1.32577 1.33410 1.33988 1.34965 1.35512 1.35903 1.36762 1.37356 1.38176 1.38832 1.40155 1.41064 1.41944 1.42586 1.43035 1.44168 1.45290 1.46742 1.47131 1.48548 1.49091 1.49742 1.52132 1.52657 1.54335 1.57080 1.57954 1.59141 1.59609 1.59697 1.60852 1.61778 1.62830 1.65964 1.66305 1.68709 1.69198 1.70902 1.72521 1.74233 1.76138 1.78546 1.78990 1.80581 1.83871 1.87096 1.88278 1.94980 2.01745 2.02008 2.03126 2.04300 2.05421 2.10486 2.12047 2.14942 2.15420 2.17732 2.20254 2.24197 2.28032 2.29554 2.32228 2.33432 2.34223 2.37426 2.38947 2.39372 2.41677 2.42730 2.43898 2.49938 2.55691 2.56692 2.60696 2.62525 2.65629 2.67326 2.67750 2.70612 2.72986 2.73658 2.74555 2.76217 2.78575 2.80723 2.81516 2.86792 2.93008 2.97128 3.07725 3.08493 3.09515 3.10224 3.11501 3.11843 3.12742 3.13418 3.13909 3.15302 3.16000 3.16543 3.16962 3.17508 3.18424 3.20594 3.22272 3.28037 3.29807 3.30738 3.31190 3.31707 3.33956 3.35240 3.36479 3.38506 3.46830 3.64980 3.67839 3.69537 3.70149 3.71329 3.73624 3.73956 3.74302 3.77978 3.79761 3.79812 3.80967 3.82307 3.83127 3.83630 3.88264 3.89645 3.90837 3.91149 3.91865 3.92195 3.92830 3.93828 3.94477 3.95974 3.96280 3.97195 4.08217 4.23752 4.25306 4.39916 4.63688 4.65346 4.98521 4.98917 5.00386 5.02841 5.03926 5.04701 5.05820 5.07787 5.13218 5.37194 5.39190 5.39821 5.41364 5.43846 5.45682 5.47372 5.49094 5.56024 5.65492 5.65546 5.66628 5.66872 5.67296 5.67629 5.68458 5.71994 5.77904 6.31546 6.31971 6.34139 6.40676 6.42838 6.44162 6.47990 6.60913 6.64096 14.55339 49.87179 49.88325 49.90575 49.91239 49.91968 49.92319 49.93503 49.95665 49.99037 66.82769 66.84520 66.84617 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 1.024245 -0.399696 -0.429944 -0.450673 -0.955655 0.630305 0.589343 0.284136 0.431645 0.367411 -0.816437 0.467893 -0.892450 0.416551 0.345818 0.443179 -0.739895 0.317966 -0.640248 0.381601 -0.778572 0.392792 -0.689430 0.318305 0.364971 -0.660435 0.370426 0.301479 -0.748993 0.427980 0.326382 -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 1.024245 -0.399696 -0.429944 -0.450673 0.263993 -0.002726 -0.032720 0.009716 0.025489 -0.018368 -0.006154 0.011470 0.005369 -0.00000 -4.24409759e+00 -7.40496445e-01 8.57994810e-01 1.17752874e+02 -1.35596877e+00 1.17793950e+02 -2.04978213e+00 1.64764739e+00 1.13273693e+02 -20.8405 -14.1562 -9.7841 0.0006 0.0011 0.0012 25.6445 37.1106 42.6767 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 22.3705 35.7297 41.3821 45.4637 55.8450 69.7092 74.1455 79.1612 87.0149 94.2453 96.0582 120.2157 133.3946 147.4401 174.6061 177.6898 199.5899 209.6493 214.5593 230.0788 233.2761 239.4129 248.2293 255.7105 287.5773 292.9808 296.6033 337.6925 352.7702 360.4628 371.4654 385.7011 407.8149 409.6434 436.4383 458.3361 470.3477 489.3293 501.7801 508.6789 540.4767 552.8371 572.4488 586.6053 626.0973 647.7813 690.5047 735.8280 760.5231 776.4390 803.0814 835.3161 866.1242 869.6517 919.7577 973.9293 1001.8229 1034.3988 1126.6262 1288.1862 1601.1471 1608.6239 1619.8238 1629.3090 1648.4567 1650.3155 1654.4634 1658.2020 1743.6042 2473.7235 2759.3718 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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 -1013.0421476 5.669E-9 8.667E-6 0.2352226 0.2612671 -1012.7808805 -1012.7799363 -1012.862924 -1.3162053,2.3258714,-1.0096661,1.7390214,-6.5152218,3.4835427 C01 [X(B1F3H18O9)] 3.6257892 2.3625983 0.7540796 2.3222178 0.0622048 -0.0021243 0.0966624 2.3728516 0.0320737 0.0217196 0.0327642 2.3463983 -0.7203623 0.2178042 0.1812492 0.1939307 -0.9721289 -0.3127668 0.1648063 -0.2984023 -0.8240641 -1.1976215 0.1812085 -0.2299798 0.1953463 -0.6864132 0.0356568 -0.2350532 0.0382513 -0.7147409 -0.7271421 -0.0424484 0.1110909 -0.0556921 -0.7187487 0.1949972 0.1045071 0.1952638 -1.3262646 -1.5405922 -0.0624686 -0.036848 -0.033227 -1.4901194 -0.2756661 -0.0377321 -0.2933923 -0.8762799 0.5106374 -0.4218198 -0.2608237 -0.3944013 1.2502241 0.5097534 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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:-.6348,-1.4592,-1.2434;-.0013,-2.4263,-2.0183;-1.8637,-1.0719,-1.7956;-.8529,-1.9664,.0684;.2439,-.2508,-1.1964;-.1239,.5545,-.6654;1.2086,-.4043,-.904;.5717,-1.7744,1.4565;2.7654,2.558,-.6567;.0779,1.2985,3.3993;2.661,-.4965,-.3627;3.0635,.4106,-.4303;-.6404,1.7463,.106;-1.6137,1.6744,-.0279;3.2206,-1.093,-.8762;-.485,1.5167,1.053;3.573,2.0215,-.4744;4.1514,2.1672,-1.2333;1.2996,-1.3539,1.9389;1.8954,-1.0524,1.2251;-.2263,.8092,2.6254;.4147,.0726,2.4811;-3.2842,1.0065,-.2069;-3.0674,.3932,-.9244;-3.1714,.4591,.6014;-2.5794,-.6053,1.969;-1.8484,-.068,2.333;-2.1253,-1.2305,1.3835;1.274,3.4387,-.9587;.5375,2.9227,-.569;1.2745,4.2792,-.4844; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 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:-.6348,-1.4592,-1.2434;-.0013,-2.4263,-2.0183;-1.8637,-1.0719,-1.7956;-.8529,-1.9664,.0684;.2439,-.2508,-1.1964;-.1239,.5545,-.6654;1.2086,-.4043,-.904;.5717,-1.7744,1.4565;2.7654,2.558,-.6567;.0779,1.2985,3.3993;2.661,-.4965,-.3627;3.0635,.4106,-.4304;-.6404,1.7463,.106;-1.6137,1.6744,-.0279;3.2206,-1.093,-.8762;-.485,1.5167,1.053;3.573,2.0215,-.4744;4.1514,2.1672,-1.2333;1.2996,-1.3539,1.9389;1.8954,-1.0524,1.2251;-.2263,.8092,2.6254;.4147,.0726,2.4811;-3.2842,1.0065,-.2069;-3.0674,.3932,-.9244;-3.1714,.4591,.6014;-2.5794,-.6053,1.969;-1.8484,-.068,2.3331;-2.1253,-1.2305,1.3835;1.274,3.4387,-.9587;.5375,2.9227,-.569;1.2745,4.2792,-.4844; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF294 water 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 1086.9035441845 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) -0.0345632515 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391746 0.000000 1.401766 2.313525 0.000000 1.423246 2.300209 2.301301 0.000000 1.494878 2.338475 2.339920 2.397019 0.000000 2.156450 3.275732 2.636197 2.724815 1.032310 0.000000 2.150908 2.606572 3.267974 2.763236 1.019642 1.658773 0.000000 2.973983 3.581501 4.123151 1.998281 3.076757 3.226457 2.802636 0.000000 5.295704 5.861095 5.991875 5.838516 3.813004 3.516008 3.355599 5.296051 0.000000 5.446851 6.575011 6.031204 4.756143 4.852626 4.137143 4.764033 3.669005 5.025919 0.000000 3.544711 3.681431 4.780891 3.833272 2.568584 2.991906 1.552711 3.050881 3.070381 4.903790 0.000000 4.223182 4.467977 5.323463 4.608389 2.995760 3.199283 2.080654 3.813629 2.179791 4.936442 0.994683 0.000000 3.477985 4.725628 3.613121 3.718933 2.542938 1.510719 3.010607 3.960911 3.583355 3.400365 4.018592 3.973795 0.000000 3.500768 4.835000 3.275599 3.720637 2.919314 1.969828 3.612977 4.344384 4.511427 3.840335 4.806003 4.861640 0.985048 0.000000 3.890189 3.669175 5.166819 4.271873 3.110109 3.734219 2.126852 3.594831 3.685854 5.820348 0.965799 1.576192 4.892271 5.634627 0.000000 3.761967 5.021375 4.088557 3.638219 2.952139 2.002312 3.223073 3.480097 3.817428 2.422687 3.994311 4.001993 0.986812 1.570710 4.925902 0.000000 5.514755 5.911176 6.393143 5.982142 4.094803 3.981868 3.414543 5.210072 0.986547 5.267198 2.680339 1.690079 4.262092 5.217424 3.160010 4.365207 0.000000 6.004960 6.241949 6.854918 6.620004 4.595328 4.604512 3.921898 5.965425 1.551188 6.229704 3.174059 2.216763 4.993263 5.910371 3.409270 5.210277 0.965326 0.000000 3.725621 4.301343 4.902240 2.916692 3.487282 3.528526 2.998677 0.969216 4.918233 3.265078 2.808235 3.440700 4.090800 4.639606 3.418128 3.494277 4.731331 5.531238 0.000000 3.558250 4.000542 4.822397 3.118738 3.038654 3.198988 2.329090 1.525488 4.163321 3.682087 1.848312 2.499064 3.939025 4.617288 2.484611 3.506646 3.892446 4.636751 0.977500 0.000000 4.503404 5.664175 5.075906 3.825524 3.993830 3.302255 3.998493 2.945883 4.772957 0.964821 4.355471 4.507717 2.719836 3.116659 5.268896 1.743572 5.051032 5.991551 2.734674 3.150911 0.000000 4.161741 5.163506 4.979039 3.403727 3.695577 3.228400 3.509437 2.118021 4.642042 1.568280 3.668341 3.950535 3.091252 3.602093 4.528060 2.221333 4.744182 5.669839 1.764039 2.244045 0.987047 0.000000 3.764813 5.083618 2.976895 3.850353 3.873972 3.225293 4.760432 5.036743 6.261621 4.938993 6.134244 6.379586 2.763113 1.807973 6.868004 3.111797 6.937083 7.595369 5.584564 5.754883 4.172768 4.666873 0.000000 3.074171 4.306607 2.086706 3.384816 3.384258 2.959287 4.349738 4.859023 6.227353 5.422807 5.824186 6.150805 2.963554 2.135056 6.461443 3.441103 6.851886 7.440002 5.506465 5.598167 4.565769 4.881110 0.968546 0.000000 3.676625 5.023709 3.130403 3.397403 3.924316 3.301746 4.711269 4.441948 6.421434 4.369370 5.988306 6.319942 2.882433 2.073532 6.741735 2.922252 7.006118 7.740038 5.006586 5.324175 3.590739 4.067356 0.982698 1.530736 0.000000 3.850993 5.085347 3.860259 2.906106 4.256314 3.783507 4.758513 3.399881 6.743047 3.568224 5.736801 6.215472 3.572229 3.180756 6.478739 3.119097 7.121977 7.952765 3.950711 4.558274 2.822977 3.112406 2.798058 3.099469 1.831322 0.000000 4.024859 5.282738 4.248932 3.118229 4.107064 3.514593 4.465064 3.088246 6.092827 2.591383 5.271220 5.656230 3.116258 2.943658 6.086518 2.451299 6.452874 7.328973 3.423277 4.026569 1.867185 2.272375 3.109248 3.508499 2.242077 0.977564 0.000000 3.028946 4.184876 3.193709 1.972287 3.637120 3.374916 4.126771 2.752309 6.514226 3.913333 5.147530 5.736524 3.563510 3.269907 5.805577 3.216723 6.818956 7.601990 3.471859 4.027835 3.051119 3.058591 2.979383 2.974927 2.135600 0.969481 1.526367 0.000000 5.264415 6.094833 5.557949 5.898561 3.837944 3.218467 3.843878 5.788179 1.758208 5.000301 4.214788 3.556819 2.768138 3.509663 4.932808 3.291667 2.743838 3.157800 5.600524 5.032421 4.691625 4.888865 5.220887 5.303148 5.574367 6.306684 5.734309 6.232396 0.000000 4.585955 5.568042 4.819524 5.122778 3.248265 2.460764 3.410486 5.115379 2.259264 4.312345 4.030207 3.565205 1.796419 2.545371 4.839394 2.377680 3.167849 3.751307 5.015963 4.567760 3.905747 4.176260 4.290544 4.418178 4.603893 5.348274 4.802016 5.305906 0.980018 0.000000 6.095183 6.996015 6.340519 6.621055 4.699996 3.982669 4.702657 6.395873 2.283605 5.039725 4.974320 4.262544 3.229711 3.916014 5.727247 3.618119 3.221842 3.646597 6.132259 5.633272 4.895340 5.218082 5.618675 5.843524 5.961441 6.688093 6.048897 6.738324 0.965127 1.546051 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:1.185,1.5047,-.6674;1.0535,2.8845,-.7935;2.0095,.9665,-1.6651;1.733,1.1921,.6084;-.1703,.892,-.8176;-.2083,-.1383,-.765;-.9039,1.2635,-.2147;.5205,.9603,2.1798;-3.699,-.5425,-.646;-.4177,-2.5641,2.5799;-2.069,1.6663,.7293;-2.8725,1.1512,.4494;-.2898,-1.645,-.6915;.5761,-1.9187,-1.0731;-2.2989,2.6025,.6709;-.2323,-1.8511,.2719;-4.1157,.1174,-.0426;-4.7504,.5966,-.5898;-.2776,.6969,2.6626;-1.0008,1.0399,2.1016;.0244,-1.9376,1.9943;-.176,-1.0337,2.3366;2.3366,-1.9865,-1.479;2.3945,-1.0791,-1.8125;2.5773,-1.8953,-.5305;2.7062,-1.4708,1.2462;1.8377,-1.7683,1.5822;2.5758,-.5208,1.1039;-2.8717,-1.6914,-1.6885;-1.9471,-1.7699,-1.3732;-3.2502,-2.5735,-1.5885; 0.5029565 0.3714298 0.3319751 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= 1.20D-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 -1013.04214759271 -1013.04214759 1 1.009736740647e+03 -4.573274219638e+03 1.463614252627e+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. PT140.500S Fri Sep 30 01:38:36 2022 -24.65864 -24.65479 -24.65168 -19.16869 -19.14067 -19.13447 -19.13240 -19.12683 -19.12679 -19.12484 -19.12263 -19.12223 -6.87522 -1.21256 -1.16884 -1.16774 -1.06936 -1.03208 -1.03081 -1.02244 -1.01630 -1.01242 -1.00842 -1.00498 -1.00007 -0.60055 -0.58523 -0.55272 -0.54886 -0.54668 -0.53973 -0.53509 -0.53315 -0.53152 -0.52822 -0.52256 -0.51284 -0.50320 -0.45424 -0.44300 -0.43286 -0.42998 -0.42347 -0.41300 -0.41104 -0.40593 -0.40193 -0.39975 -0.38862 -0.38714 -0.37948 -0.37848 -0.36932 -0.34531 -0.33792 -0.33263 -0.32736 -0.32564 -0.32478 -0.32288 -0.31808 -0.00481 0.02055 0.02485 0.02925 0.05530 0.05830 0.06845 0.08294 0.08530 0.10224 0.11122 0.11413 0.12025 0.13125 0.13522 0.13620 0.14414 0.14674 0.15389 0.16106 0.16854 0.16948 0.17477 0.17758 0.18741 0.19477 0.20021 0.20304 0.20892 0.21418 0.22014 0.22050 0.22199 0.23020 0.23709 0.23981 0.24836 0.25038 0.25349 0.25775 0.26027 0.26742 0.27134 0.27585 0.27726 0.27832 0.28392 0.28710 0.29383 0.29606 0.30042 0.30448 0.30604 0.31169 0.31738 0.33204 0.34174 0.34760 0.35680 0.36467 0.37687 0.39363 0.40276 0.41787 0.42663 0.43627 0.45869 0.46360 0.47709 0.49031 0.49696 0.50965 0.51369 0.51592 0.52602 0.53213 0.53612 0.54425 0.55030 0.56246 0.57196 0.58005 0.58293 0.59441 0.60591 0.60869 0.62022 0.63402 0.64152 0.65215 0.66747 0.67999 0.70639 0.71179 0.71985 0.79220 0.91634 0.94649 0.95252 0.95462 0.96606 0.97068 0.97790 0.98846 1.00450 1.01250 1.01664 1.02265 1.03475 1.04194 1.05021 1.05474 1.05847 1.06887 1.08848 1.09328 1.09785 1.10691 1.11103 1.11570 1.13836 1.14599 1.14710 1.18694 1.19780 1.24665 1.24763 1.26339 1.27808 1.29348 1.30236 1.30900 1.31161 1.31678 1.32577 1.33410 1.33988 1.34965 1.35512 1.35903 1.36762 1.37356 1.38176 1.38832 1.40155 1.41064 1.41944 1.42586 1.43035 1.44168 1.45290 1.46742 1.47131 1.48548 1.49091 1.49742 1.52132 1.52657 1.54335 1.57080 1.57954 1.59141 1.59609 1.59697 1.60852 1.61778 1.62830 1.65964 1.66305 1.68709 1.69198 1.70902 1.72521 1.74233 1.76138 1.78546 1.78990 1.80581 1.83871 1.87096 1.88278 1.94980 2.01745 2.02008 2.03126 2.04300 2.05421 2.10486 2.12047 2.14942 2.15420 2.17732 2.20254 2.24197 2.28032 2.29554 2.32228 2.33432 2.34223 2.37426 2.38947 2.39372 2.41677 2.42730 2.43898 2.49938 2.55691 2.56692 2.60696 2.62525 2.65629 2.67326 2.67750 2.70612 2.72986 2.73658 2.74555 2.76217 2.78575 2.80723 2.81516 2.86792 2.93008 2.97128 3.07725 3.08493 3.09515 3.10224 3.11501 3.11843 3.12742 3.13418 3.13909 3.15302 3.16000 3.16543 3.16962 3.17508 3.18424 3.20594 3.22272 3.28037 3.29807 3.30738 3.31190 3.31707 3.33956 3.35240 3.36479 3.38506 3.46830 3.64980 3.67839 3.69537 3.70149 3.71329 3.73624 3.73956 3.74303 3.77978 3.79761 3.79812 3.80967 3.82307 3.83127 3.83630 3.88264 3.89645 3.90837 3.91149 3.91865 3.92195 3.92830 3.93828 3.94477 3.95974 3.96280 3.97195 4.08217 4.23752 4.25306 4.39916 4.63688 4.65347 4.98521 4.98917 5.00386 5.02841 5.03926 5.04701 5.05820 5.07787 5.13218 5.37194 5.39190 5.39821 5.41364 5.43846 5.45682 5.47372 5.49094 5.56024 5.65492 5.65546 5.66628 5.66872 5.67296 5.67629 5.68458 5.71994 5.77904 6.31546 6.31971 6.34139 6.40676 6.42838 6.44162 6.47990 6.60913 6.64096 14.55339 49.87179 49.88325 49.90575 49.91239 49.91968 49.92319 49.93503 49.95665 49.99037 66.82769 66.84520 66.84618 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 1.024243 -0.399696 -0.429943 -0.450673 -0.955654 0.630305 0.589342 0.284137 0.431645 0.367411 -0.816435 0.467892 -0.892451 0.416551 0.345818 0.443179 -0.739895 0.317966 -0.640250 0.381602 -0.778570 0.392792 -0.689428 0.318304 0.364970 -0.660436 0.370426 0.301479 -0.748993 0.427980 0.326382 -0.00000 -10.7874 -1.8822 2.1808 11.1654 -84.8673 -80.5052 -96.1535 -0.0799 5.5993 -3.8768 2.3080 6.6701 -8.9781 -0.0799 5.5993 -3.8768 -120.1350 -24.4499 0.0636 -93.6562 46.7565 -27.8014 -12.6625 -16.5688 33.7260 3.1796 -1976.5131 -1245.3720 -1122.7477 23.7471 134.5736 52.2540 -16.3596 -27.1913 -106.9839 -517.2902 -591.1025 -370.8647 21.6077 39.1370 46.5857 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF294 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0421476 RMSD=8.814e-09 Dipole=3.6257866,2.3626003,0.7540765 Quadrupole=-1.3162041,2.3258741,-1.00967,1.73901,-6.5152183,3.483546 PG=C01 [X(B1F3H18O9)] 0 -0.6348210211 -1.4592353715 -1.2434320211 0 -0.0013005504 -2.4263094945 -2.0182724792 0 -1.8636863478 -1.0719400196 -1.7955563745 0 -0.8529049621 -1.9663632976 0.0683950356 0 0.2439027735 -0.2508110323 -1.1963557951 0 -0.1238543253 0.5544819393 -0.665391747 0 1.2085976052 -0.4042558767 -0.9039730897 0 0.5717076802 -1.77444322 1.4564768947 0 2.7654445346 2.5580254523 -0.6566700076 0 0.0779193102 1.2985459618 3.3992859461 0 2.6609978606 -0.496468215 -0.3627326791 0 3.063537216 0.41060601 -0.4303499029 0 -0.6404233235 1.7463041251 0.1059621932 0 -1.613684317 1.6743906129 -0.027868953 0 3.2206463224 -1.0930147525 -0.8762441366 0 -0.4849957503 1.516708128 1.0530237262 0 3.5730000395 2.02146851 -0.4743645686 0 4.1514209835 2.1672406255 -1.2333335915 0 1.299582671 -1.3539147545 1.9389011729 0 1.8954387404 -1.0524359028 1.2250573964 0 -0.2262718389 0.8091572254 2.6254350207 0 0.414748906 0.0726016399 2.48107646 0 -3.2842217061 1.0065377668 -0.2068742189 0 -3.0673684949 0.393185639 -0.9244078119 0 -3.1714349359 0.4590670326 0.6013648138 0 -2.5794449085 -0.6053451816 1.9689590582 0 -1.8484336447 -0.0680438282 2.3330495524 0 -2.1253368767 -1.2305443606 1.383462954 0 1.2739659554 3.4386765393 -0.9587325504 0 0.5375372963 2.9227351194 -0.5689736892 0 1.2745419762 4.2791792082 -0.4843654166 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 scrf=(smd,Solvent=Water) 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:-.6348,-1.4592,-1.2434;-.0013,-2.4263,-2.0183;-1.8637,-1.0719,-1.7956;-.8529,-1.9664,.0684;.2439,-.2508,-1.1964;-.1239,.5545,-.6654;1.2086,-.4043,-.904;.5717,-1.7744,1.4565;2.7654,2.558,-.6567;.0779,1.2985,3.3993;2.661,-.4965,-.3627;3.0635,.4106,-.4304;-.6404,1.7463,.106;-1.6137,1.6744,-.0279;3.2206,-1.093,-.8762;-.485,1.5167,1.053;3.573,2.0215,-.4744;4.1514,2.1672,-1.2333;1.2996,-1.3539,1.9389;1.8954,-1.0524,1.2251;-.2263,.8092,2.6254;.4147,.0726,2.4811;-3.2842,1.0065,-.2069;-3.0674,.3932,-.9244;-3.1714,.4591,.6014;-2.5794,-.6053,1.969;-1.8484,-.068,2.3331;-2.1253,-1.2305,1.3835;1.274,3.4387,-.9587;.5375,2.9227,-.569;1.2745,4.2792,-.4844; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF294 water 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 1086.9035441845 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) -0.0345632515 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391746 0.000000 1.401766 2.313525 0.000000 1.423246 2.300209 2.301301 0.000000 1.494878 2.338475 2.339920 2.397019 0.000000 2.156450 3.275732 2.636197 2.724815 1.032310 0.000000 2.150908 2.606572 3.267974 2.763236 1.019642 1.658773 0.000000 2.973983 3.581501 4.123151 1.998281 3.076757 3.226457 2.802636 0.000000 5.295704 5.861095 5.991875 5.838516 3.813004 3.516008 3.355599 5.296051 0.000000 5.446851 6.575011 6.031204 4.756143 4.852626 4.137143 4.764033 3.669005 5.025919 0.000000 3.544711 3.681431 4.780891 3.833272 2.568584 2.991906 1.552711 3.050881 3.070381 4.903790 0.000000 4.223182 4.467977 5.323463 4.608389 2.995760 3.199283 2.080654 3.813629 2.179791 4.936442 0.994683 0.000000 3.477985 4.725628 3.613121 3.718933 2.542938 1.510719 3.010607 3.960911 3.583355 3.400365 4.018592 3.973795 0.000000 3.500768 4.835000 3.275599 3.720637 2.919314 1.969828 3.612977 4.344384 4.511427 3.840335 4.806003 4.861640 0.985048 0.000000 3.890189 3.669175 5.166819 4.271873 3.110109 3.734219 2.126852 3.594831 3.685854 5.820348 0.965799 1.576192 4.892271 5.634627 0.000000 3.761967 5.021375 4.088557 3.638219 2.952139 2.002312 3.223073 3.480097 3.817428 2.422687 3.994311 4.001993 0.986812 1.570710 4.925902 0.000000 5.514755 5.911176 6.393143 5.982142 4.094803 3.981868 3.414543 5.210072 0.986547 5.267198 2.680339 1.690079 4.262092 5.217424 3.160010 4.365207 0.000000 6.004960 6.241949 6.854918 6.620004 4.595328 4.604512 3.921898 5.965425 1.551188 6.229704 3.174059 2.216763 4.993263 5.910371 3.409270 5.210277 0.965326 0.000000 3.725621 4.301343 4.902240 2.916692 3.487282 3.528526 2.998677 0.969216 4.918233 3.265078 2.808235 3.440700 4.090800 4.639606 3.418128 3.494277 4.731331 5.531238 0.000000 3.558250 4.000542 4.822397 3.118738 3.038654 3.198988 2.329090 1.525488 4.163321 3.682087 1.848312 2.499064 3.939025 4.617288 2.484611 3.506646 3.892446 4.636751 0.977500 0.000000 4.503404 5.664175 5.075906 3.825524 3.993830 3.302255 3.998493 2.945883 4.772957 0.964821 4.355471 4.507717 2.719836 3.116659 5.268896 1.743572 5.051032 5.991551 2.734674 3.150911 0.000000 4.161741 5.163506 4.979039 3.403727 3.695577 3.228400 3.509437 2.118021 4.642042 1.568280 3.668341 3.950535 3.091252 3.602093 4.528060 2.221333 4.744182 5.669839 1.764039 2.244045 0.987047 0.000000 3.764813 5.083618 2.976895 3.850353 3.873972 3.225293 4.760432 5.036743 6.261621 4.938993 6.134244 6.379586 2.763113 1.807973 6.868004 3.111797 6.937083 7.595369 5.584564 5.754883 4.172768 4.666873 0.000000 3.074171 4.306607 2.086706 3.384816 3.384258 2.959287 4.349738 4.859023 6.227353 5.422807 5.824186 6.150805 2.963554 2.135056 6.461443 3.441103 6.851886 7.440002 5.506465 5.598167 4.565769 4.881110 0.968546 0.000000 3.676625 5.023709 3.130403 3.397403 3.924316 3.301746 4.711269 4.441948 6.421434 4.369370 5.988306 6.319942 2.882433 2.073532 6.741735 2.922252 7.006118 7.740038 5.006586 5.324175 3.590739 4.067356 0.982698 1.530736 0.000000 3.850993 5.085347 3.860259 2.906106 4.256314 3.783507 4.758513 3.399881 6.743047 3.568224 5.736801 6.215472 3.572229 3.180756 6.478739 3.119097 7.121977 7.952765 3.950711 4.558274 2.822977 3.112406 2.798058 3.099469 1.831322 0.000000 4.024859 5.282738 4.248932 3.118229 4.107064 3.514593 4.465064 3.088246 6.092827 2.591383 5.271220 5.656230 3.116258 2.943658 6.086518 2.451299 6.452874 7.328973 3.423277 4.026569 1.867185 2.272375 3.109248 3.508499 2.242077 0.977564 0.000000 3.028946 4.184876 3.193709 1.972287 3.637120 3.374916 4.126771 2.752309 6.514226 3.913333 5.147530 5.736524 3.563510 3.269907 5.805577 3.216723 6.818956 7.601990 3.471859 4.027835 3.051119 3.058591 2.979383 2.974927 2.135600 0.969481 1.526367 0.000000 5.264415 6.094833 5.557949 5.898561 3.837944 3.218467 3.843878 5.788179 1.758208 5.000301 4.214788 3.556819 2.768138 3.509663 4.932808 3.291667 2.743838 3.157800 5.600524 5.032421 4.691625 4.888865 5.220887 5.303148 5.574367 6.306684 5.734309 6.232396 0.000000 4.585955 5.568042 4.819524 5.122778 3.248265 2.460764 3.410486 5.115379 2.259264 4.312345 4.030207 3.565205 1.796419 2.545371 4.839394 2.377680 3.167849 3.751307 5.015963 4.567760 3.905747 4.176260 4.290544 4.418178 4.603893 5.348274 4.802016 5.305906 0.980018 0.000000 6.095183 6.996015 6.340519 6.621055 4.699996 3.982669 4.702657 6.395873 2.283605 5.039725 4.974320 4.262544 3.229711 3.916014 5.727247 3.618119 3.221842 3.646597 6.132259 5.633272 4.895340 5.218082 5.618675 5.843524 5.961441 6.688093 6.048897 6.738324 0.965127 1.546051 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:1.185,1.5047,-.6674;1.0535,2.8845,-.7935;2.0095,.9665,-1.6651;1.733,1.1921,.6084;-.1703,.892,-.8176;-.2083,-.1383,-.765;-.9039,1.2635,-.2147;.5205,.9603,2.1798;-3.699,-.5425,-.646;-.4177,-2.5641,2.5799;-2.069,1.6663,.7293;-2.8725,1.1512,.4494;-.2898,-1.645,-.6915;.5761,-1.9187,-1.0731;-2.2989,2.6025,.6709;-.2323,-1.8511,.2719;-4.1157,.1174,-.0426;-4.7504,.5966,-.5898;-.2776,.6969,2.6626;-1.0008,1.0399,2.1016;.0244,-1.9376,1.9943;-.176,-1.0337,2.3366;2.3366,-1.9865,-1.479;2.3945,-1.0791,-1.8125;2.5773,-1.8953,-.5305;2.7062,-1.4708,1.2462;1.8377,-1.7683,1.5822;2.5758,-.5208,1.1039;-2.8717,-1.6914,-1.6885;-1.9471,-1.7699,-1.3732;-3.2502,-2.5735,-1.5885; 0.5029565 0.3714298 0.3319751 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= 1.20D-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 -1013.04214759271 -1013.04214759 1 1.009736740647e+03 -4.573274219638e+03 1.463614252627e+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 7.7507 159.96 0.0407 0.000 61 62 0.66060 61 63 0.19405 -1012.75731314 2 Singlet-A 7.8610 157.72 0.0359 0.000 59 62 0.18257 60 62 0.63624 60 63 0.14629 60 64 -0.10010 3 Singlet-A 7.8748 157.44 0.0403 0.000 58 62 0.22592 59 62 0.61717 59 65 0.11469 60 62 -0.16818 4 Singlet-A 7.9402 156.15 0.0591 0.000 57 62 -0.10234 58 62 0.61069 58 63 -0.16226 59 62 -0.19897 59 63 0.10232 5 Singlet-A 8.0106 154.77 0.0270 0.000 57 62 0.64090 57 63 -0.16621 57 64 -0.11667 6 Singlet-A 8.1142 152.80 0.1255 0.000 56 62 0.66902 56 64 -0.13710 7 Singlet-A 8.2330 150.59 0.0592 0.000 55 62 0.66551 60 63 -0.10089 8 Singlet-A 8.4080 147.46 0.0628 0.000 54 62 0.65444 54 63 -0.13174 55 63 -0.11632 9 Singlet-A 8.5314 145.33 0.0196 0.000 61 62 -0.21979 61 63 0.63571 61 64 -0.10632 10 Singlet-A 8.6749 142.92 0.0101 0.000 55 62 0.10322 60 62 -0.19538 60 63 0.59840 60 64 -0.12689 61 65 0.18941 11 Singlet-A 8.7119 142.32 0.0265 0.000 57 63 -0.11558 58 62 0.20447 58 63 0.39161 58 64 0.14951 58 65 0.13565 58 66 -0.13600 59 62 -0.13805 59 63 -0.35553 12 Singlet-A 8.7486 141.72 0.0020 0.000 57 63 -0.12305 61 63 0.12313 61 64 0.64459 13 Singlet-A 8.7669 141.42 0.0133 0.000 57 62 0.19131 57 63 0.30611 57 64 0.20416 57 65 0.14163 57 66 -0.13808 58 63 0.24761 59 63 0.34287 59 64 -0.12149 60 63 0.10118 61 64 0.12935 61 65 -0.14882 14 Singlet-A 8.7821 141.18 0.0249 0.000 57 62 -0.15397 57 63 -0.34112 57 64 -0.14184 57 65 -0.12703 57 66 0.10956 58 63 0.29604 58 64 -0.12058 59 63 0.40239 15 Singlet-A 8.8111 140.71 0.0107 0.000 58 63 0.14935 60 63 -0.22859 61 65 0.61224 16 Singlet-A 8.8576 139.97 0.0010 0.000 60 64 0.60939 60 65 -0.10401 61 65 0.14616 17 Singlet-A 8.9056 139.22 0.0038 0.000 58 63 0.17062 58 64 0.15810 59 64 0.62521 59 65 0.13527 18 Singlet-A 8.9147 139.08 0.0018 0.000 53 62 -0.10160 57 63 -0.21064 58 63 -0.23523 58 64 0.44338 58 65 0.12866 59 63 0.14195 60 65 0.32640 19 Singlet-A 8.9279 138.87 0.0218 0.000 58 64 -0.26593 59 63 -0.12063 59 65 0.39854 60 64 0.15292 60 65 0.40309 20 Singlet-A 8.9400 138.68 0.0165 0.000 58 65 0.31803 59 62 -0.10542 59 64 -0.10059 59 65 0.39963 60 65 -0.39802 PT7196.900S Fri Sep 30 01:54:30 2022 -24.65864 -24.65479 -24.65168 -19.16869 -19.14067 -19.13447 -19.13240 -19.12683 -19.12679 -19.12484 -19.12263 -19.12223 -6.87522 -1.21256 -1.16884 -1.16774 -1.06936 -1.03208 -1.03081 -1.02244 -1.01630 -1.01242 -1.00842 -1.00498 -1.00007 -0.60055 -0.58523 -0.55272 -0.54886 -0.54668 -0.53973 -0.53509 -0.53315 -0.53152 -0.52822 -0.52256 -0.51284 -0.50320 -0.45424 -0.44300 -0.43286 -0.42998 -0.42347 -0.41300 -0.41104 -0.40593 -0.40193 -0.39975 -0.38862 -0.38714 -0.37948 -0.37848 -0.36932 -0.34531 -0.33792 -0.33263 -0.32736 -0.32564 -0.32478 -0.32288 -0.31808 -0.00481 0.02055 0.02485 0.02925 0.05530 0.05830 0.06845 0.08294 0.08530 0.10224 0.11122 0.11413 0.12025 0.13125 0.13522 0.13620 0.14414 0.14674 0.15389 0.16106 0.16854 0.16948 0.17477 0.17758 0.18741 0.19477 0.20021 0.20304 0.20892 0.21418 0.22014 0.22050 0.22199 0.23020 0.23709 0.23981 0.24836 0.25038 0.25349 0.25775 0.26027 0.26742 0.27134 0.27585 0.27726 0.27832 0.28392 0.28710 0.29383 0.29606 0.30042 0.30448 0.30604 0.31169 0.31738 0.33204 0.34174 0.34760 0.35680 0.36467 0.37687 0.39363 0.40276 0.41787 0.42663 0.43627 0.45869 0.46360 0.47709 0.49031 0.49696 0.50965 0.51369 0.51592 0.52602 0.53213 0.53612 0.54425 0.55030 0.56246 0.57196 0.58005 0.58293 0.59441 0.60591 0.60869 0.62022 0.63402 0.64152 0.65215 0.66747 0.67999 0.70639 0.71179 0.71985 0.79220 0.91634 0.94649 0.95252 0.95462 0.96606 0.97068 0.97790 0.98846 1.00450 1.01250 1.01664 1.02265 1.03475 1.04194 1.05021 1.05474 1.05847 1.06887 1.08848 1.09328 1.09785 1.10691 1.11103 1.11570 1.13836 1.14599 1.14710 1.18694 1.19780 1.24665 1.24763 1.26339 1.27808 1.29348 1.30236 1.30900 1.31161 1.31678 1.32577 1.33410 1.33988 1.34965 1.35512 1.35903 1.36762 1.37356 1.38176 1.38832 1.40155 1.41064 1.41944 1.42586 1.43035 1.44168 1.45290 1.46742 1.47131 1.48548 1.49091 1.49742 1.52132 1.52657 1.54335 1.57080 1.57954 1.59141 1.59609 1.59697 1.60852 1.61778 1.62830 1.65964 1.66305 1.68709 1.69198 1.70902 1.72521 1.74233 1.76138 1.78546 1.78990 1.80581 1.83871 1.87096 1.88278 1.94980 2.01745 2.02008 2.03126 2.04300 2.05421 2.10486 2.12047 2.14942 2.15420 2.17732 2.20254 2.24197 2.28032 2.29554 2.32228 2.33432 2.34223 2.37426 2.38947 2.39372 2.41677 2.42730 2.43898 2.49938 2.55691 2.56692 2.60696 2.62525 2.65629 2.67326 2.67750 2.70612 2.72986 2.73658 2.74555 2.76217 2.78575 2.80723 2.81516 2.86792 2.93008 2.97128 3.07725 3.08493 3.09515 3.10224 3.11501 3.11843 3.12742 3.13418 3.13909 3.15302 3.16000 3.16543 3.16962 3.17508 3.18424 3.20594 3.22272 3.28037 3.29807 3.30738 3.31190 3.31707 3.33956 3.35240 3.36479 3.38506 3.46830 3.64980 3.67839 3.69537 3.70149 3.71329 3.73624 3.73956 3.74303 3.77978 3.79761 3.79812 3.80967 3.82307 3.83127 3.83630 3.88264 3.89645 3.90837 3.91149 3.91865 3.92195 3.92830 3.93828 3.94477 3.95974 3.96280 3.97195 4.08217 4.23752 4.25306 4.39916 4.63688 4.65347 4.98521 4.98917 5.00386 5.02841 5.03926 5.04701 5.05820 5.07787 5.13218 5.37194 5.39190 5.39821 5.41364 5.43846 5.45682 5.47372 5.49094 5.56024 5.65492 5.65546 5.66628 5.66872 5.67296 5.67629 5.68458 5.71994 5.77904 6.31546 6.31971 6.34139 6.40676 6.42838 6.44162 6.47990 6.60913 6.64096 14.55339 49.87179 49.88325 49.90575 49.91239 49.91968 49.92319 49.93503 49.95665 49.99037 66.82769 66.84520 66.84618 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 1.024243 -0.399696 -0.429943 -0.450673 -0.955654 0.630305 0.589342 0.284137 0.431645 0.367411 -0.816435 0.467892 -0.892451 0.416551 0.345818 0.443179 -0.739895 0.317966 -0.640250 0.381602 -0.778570 0.392792 -0.689428 0.318304 0.364970 -0.660436 0.370426 0.301479 -0.748993 0.427980 0.326382 -0.00000 -10.7874 -1.8822 2.1808 11.1654 -84.8673 -80.5052 -96.1535 -0.0799 5.5993 -3.8768 2.3080 6.6701 -8.9781 -0.0799 5.5993 -3.8768 -120.1350 -24.4499 0.0636 -93.6562 46.7565 -27.8014 -12.6625 -16.5688 33.7260 3.1796 -1976.5131 -1245.3720 -1122.7477 23.7471 134.5736 52.2540 -16.3596 -27.1913 -106.9839 -517.2902 -591.1025 -370.8647 21.6077 39.1370 46.5857 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF294 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0421476 RMSD=8.814e-09 PG=C01 [X(B1F3H18O9)] 0 -0.6348210211 -1.4592353715 -1.2434320211 0 -0.0013005504 -2.4263094945 -2.0182724792 0 -1.8636863478 -1.0719400196 -1.7955563745 0 -0.8529049621 -1.9663632976 0.0683950356 0 0.2439027735 -0.2508110323 -1.1963557951 0 -0.1238543253 0.5544819393 -0.665391747 0 1.2085976052 -0.4042558767 -0.9039730897 0 0.5717076802 -1.77444322 1.4564768947 0 2.7654445346 2.5580254523 -0.6566700076 0 0.0779193102 1.2985459618 3.3992859461 0 2.6609978606 -0.496468215 -0.3627326791 0 3.063537216 0.41060601 -0.4303499029 0 -0.6404233235 1.7463041251 0.1059621932 0 -1.613684317 1.6743906129 -0.027868953 0 3.2206463224 -1.0930147525 -0.8762441366 0 -0.4849957503 1.516708128 1.0530237262 0 3.5730000395 2.02146851 -0.4743645686 0 4.1514209835 2.1672406255 -1.2333335915 0 1.299582671 -1.3539147545 1.9389011729 0 1.8954387404 -1.0524359028 1.2250573964 0 -0.2262718389 0.8091572254 2.6254350207 0 0.414748906 0.0726016399 2.48107646 0 -3.2842217061 1.0065377668 -0.2068742189 0 -3.0673684949 0.393185639 -0.9244078119 0 -3.1714349359 0.4590670326 0.6013648138 0 -2.5794449085 -0.6053451816 1.9689590582 0 -1.8484336447 -0.0680438282 2.3330495524 0 -2.1253368767 -1.2305443606 1.383462954 0 1.2739659554 3.4386765393 -0.9587325504 0 0.5375372963 2.9227351194 -0.5689736892 0 1.2745419762 4.2791792082 -0.4843654166 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 scrf=(smd,Solvent=Water) 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:-.6348,-1.4592,-1.2434;-.0013,-2.4263,-2.0183;-1.8637,-1.0719,-1.7956;-.8529,-1.9664,.0684;.2439,-.2508,-1.1964;-.1239,.5545,-.6654;1.2086,-.4043,-.904;.5717,-1.7744,1.4565;2.7654,2.558,-.6567;.0779,1.2985,3.3993;2.661,-.4965,-.3627;3.0635,.4106,-.4304;-.6404,1.7463,.106;-1.6137,1.6744,-.0279;3.2206,-1.093,-.8762;-.485,1.5167,1.053;3.573,2.0215,-.4744;4.1514,2.1672,-1.2333;1.2996,-1.3539,1.9389;1.8954,-1.0524,1.2251;-.2263,.8092,2.6254;.4147,.0726,2.4811;-3.2842,1.0065,-.2069;-3.0674,.3932,-.9244;-3.1714,.4591,.6014;-2.5794,-.6053,1.969;-1.8484,-.068,2.3331;-2.1253,-1.2305,1.3835;1.274,3.4387,-.9587;.5375,2.9227,-.569;1.2745,4.2792,-.4844; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF294 water 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 1086.9035441845 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) -0.0345632515 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391746 0.000000 1.401766 2.313525 0.000000 1.423246 2.300209 2.301301 0.000000 1.494878 2.338475 2.339920 2.397019 0.000000 2.156450 3.275732 2.636197 2.724815 1.032310 0.000000 2.150908 2.606572 3.267974 2.763236 1.019642 1.658773 0.000000 2.973983 3.581501 4.123151 1.998281 3.076757 3.226457 2.802636 0.000000 5.295704 5.861095 5.991875 5.838516 3.813004 3.516008 3.355599 5.296051 0.000000 5.446851 6.575011 6.031204 4.756143 4.852626 4.137143 4.764033 3.669005 5.025919 0.000000 3.544711 3.681431 4.780891 3.833272 2.568584 2.991906 1.552711 3.050881 3.070381 4.903790 0.000000 4.223182 4.467977 5.323463 4.608389 2.995760 3.199283 2.080654 3.813629 2.179791 4.936442 0.994683 0.000000 3.477985 4.725628 3.613121 3.718933 2.542938 1.510719 3.010607 3.960911 3.583355 3.400365 4.018592 3.973795 0.000000 3.500768 4.835000 3.275599 3.720637 2.919314 1.969828 3.612977 4.344384 4.511427 3.840335 4.806003 4.861640 0.985048 0.000000 3.890189 3.669175 5.166819 4.271873 3.110109 3.734219 2.126852 3.594831 3.685854 5.820348 0.965799 1.576192 4.892271 5.634627 0.000000 3.761967 5.021375 4.088557 3.638219 2.952139 2.002312 3.223073 3.480097 3.817428 2.422687 3.994311 4.001993 0.986812 1.570710 4.925902 0.000000 5.514755 5.911176 6.393143 5.982142 4.094803 3.981868 3.414543 5.210072 0.986547 5.267198 2.680339 1.690079 4.262092 5.217424 3.160010 4.365207 0.000000 6.004960 6.241949 6.854918 6.620004 4.595328 4.604512 3.921898 5.965425 1.551188 6.229704 3.174059 2.216763 4.993263 5.910371 3.409270 5.210277 0.965326 0.000000 3.725621 4.301343 4.902240 2.916692 3.487282 3.528526 2.998677 0.969216 4.918233 3.265078 2.808235 3.440700 4.090800 4.639606 3.418128 3.494277 4.731331 5.531238 0.000000 3.558250 4.000542 4.822397 3.118738 3.038654 3.198988 2.329090 1.525488 4.163321 3.682087 1.848312 2.499064 3.939025 4.617288 2.484611 3.506646 3.892446 4.636751 0.977500 0.000000 4.503404 5.664175 5.075906 3.825524 3.993830 3.302255 3.998493 2.945883 4.772957 0.964821 4.355471 4.507717 2.719836 3.116659 5.268896 1.743572 5.051032 5.991551 2.734674 3.150911 0.000000 4.161741 5.163506 4.979039 3.403727 3.695577 3.228400 3.509437 2.118021 4.642042 1.568280 3.668341 3.950535 3.091252 3.602093 4.528060 2.221333 4.744182 5.669839 1.764039 2.244045 0.987047 0.000000 3.764813 5.083618 2.976895 3.850353 3.873972 3.225293 4.760432 5.036743 6.261621 4.938993 6.134244 6.379586 2.763113 1.807973 6.868004 3.111797 6.937083 7.595369 5.584564 5.754883 4.172768 4.666873 0.000000 3.074171 4.306607 2.086706 3.384816 3.384258 2.959287 4.349738 4.859023 6.227353 5.422807 5.824186 6.150805 2.963554 2.135056 6.461443 3.441103 6.851886 7.440002 5.506465 5.598167 4.565769 4.881110 0.968546 0.000000 3.676625 5.023709 3.130403 3.397403 3.924316 3.301746 4.711269 4.441948 6.421434 4.369370 5.988306 6.319942 2.882433 2.073532 6.741735 2.922252 7.006118 7.740038 5.006586 5.324175 3.590739 4.067356 0.982698 1.530736 0.000000 3.850993 5.085347 3.860259 2.906106 4.256314 3.783507 4.758513 3.399881 6.743047 3.568224 5.736801 6.215472 3.572229 3.180756 6.478739 3.119097 7.121977 7.952765 3.950711 4.558274 2.822977 3.112406 2.798058 3.099469 1.831322 0.000000 4.024859 5.282738 4.248932 3.118229 4.107064 3.514593 4.465064 3.088246 6.092827 2.591383 5.271220 5.656230 3.116258 2.943658 6.086518 2.451299 6.452874 7.328973 3.423277 4.026569 1.867185 2.272375 3.109248 3.508499 2.242077 0.977564 0.000000 3.028946 4.184876 3.193709 1.972287 3.637120 3.374916 4.126771 2.752309 6.514226 3.913333 5.147530 5.736524 3.563510 3.269907 5.805577 3.216723 6.818956 7.601990 3.471859 4.027835 3.051119 3.058591 2.979383 2.974927 2.135600 0.969481 1.526367 0.000000 5.264415 6.094833 5.557949 5.898561 3.837944 3.218467 3.843878 5.788179 1.758208 5.000301 4.214788 3.556819 2.768138 3.509663 4.932808 3.291667 2.743838 3.157800 5.600524 5.032421 4.691625 4.888865 5.220887 5.303148 5.574367 6.306684 5.734309 6.232396 0.000000 4.585955 5.568042 4.819524 5.122778 3.248265 2.460764 3.410486 5.115379 2.259264 4.312345 4.030207 3.565205 1.796419 2.545371 4.839394 2.377680 3.167849 3.751307 5.015963 4.567760 3.905747 4.176260 4.290544 4.418178 4.603893 5.348274 4.802016 5.305906 0.980018 0.000000 6.095183 6.996015 6.340519 6.621055 4.699996 3.982669 4.702657 6.395873 2.283605 5.039725 4.974320 4.262544 3.229711 3.916014 5.727247 3.618119 3.221842 3.646597 6.132259 5.633272 4.895340 5.218082 5.618675 5.843524 5.961441 6.688093 6.048897 6.738324 0.965127 1.546051 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:1.185,1.5047,-.6674;1.0535,2.8845,-.7935;2.0095,.9665,-1.6651;1.733,1.1921,.6084;-.1703,.892,-.8176;-.2083,-.1383,-.765;-.9039,1.2635,-.2147;.5205,.9603,2.1798;-3.699,-.5425,-.646;-.4177,-2.5641,2.5799;-2.069,1.6663,.7293;-2.8725,1.1512,.4494;-.2898,-1.645,-.6915;.5761,-1.9187,-1.0731;-2.2989,2.6025,.6709;-.2323,-1.8511,.2719;-4.1157,.1174,-.0426;-4.7504,.5966,-.5898;-.2776,.6969,2.6626;-1.0008,1.0399,2.1016;.0244,-1.9376,1.9943;-.176,-1.0337,2.3366;2.3366,-1.9865,-1.479;2.3945,-1.0791,-1.8125;2.5773,-1.8953,-.5305;2.7062,-1.4708,1.2462;1.8377,-1.7683,1.5822;2.5758,-.5208,1.1039;-2.8717,-1.6914,-1.6885;-1.9471,-1.7699,-1.3732;-3.2502,-2.5735,-1.5885; 0.5029565 0.3714298 0.3319751 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= 3.32D-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 -1013.04917595601 -1013.08826179127 -0.039085835253 -1013.08843735074 -0.000175559473 -1013.08859414407 -0.000156793335 -1013.08860409879 -0.000009954719 -1013.08860498466 -0.000000885865 -1013.08860500972 -0.000000025061 -1013.08860501868 -0.000000008958 -1013.08860501875 -0.000000000078 -1013.08860501879 -0.000000000034 -1013.08860502 10 1.009609082453e+03 -4.573617291509e+03 1.464038525267e+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. PT3454.500S Fri Sep 30 02:04:35 2022 -24.65652 -24.65263 -24.64961 -19.16649 -19.14021 -19.13398 -19.13208 -19.12669 -19.12662 -19.12471 -19.12230 -19.12204 -6.86460 -1.20853 -1.16564 -1.16434 -1.06703 -1.03108 -1.02976 -1.02146 -1.01513 -1.01127 -1.00735 -1.00392 -0.99885 -0.59696 -0.58295 -0.55086 -0.54771 -0.54478 -0.53854 -0.53401 -0.53209 -0.52967 -0.52701 -0.52084 -0.51010 -0.50036 -0.45355 -0.44264 -0.43156 -0.42876 -0.42323 -0.41227 -0.41092 -0.40514 -0.40132 -0.39934 -0.38836 -0.38703 -0.37886 -0.37805 -0.36893 -0.34525 -0.33781 -0.33282 -0.32771 -0.32586 -0.32500 -0.32298 -0.31825 -0.00546 0.01978 0.02406 0.02845 0.05392 0.05646 0.06664 0.08177 0.08354 0.09984 0.10952 0.11178 0.11846 0.12987 0.13253 0.13408 0.14271 0.14317 0.15187 0.15784 0.16516 0.16668 0.17216 0.17562 0.18261 0.19099 0.19670 0.20002 0.20520 0.20709 0.21438 0.21747 0.21824 0.22534 0.23079 0.23382 0.24417 0.24699 0.24766 0.25141 0.25313 0.26099 0.26574 0.26986 0.27192 0.27320 0.27691 0.28295 0.28429 0.28669 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1.24420 1.24762 1.25757 1.26478 1.27006 1.28022 1.28601 1.29950 1.30431 1.31285 1.32495 1.32665 1.32759 1.34663 1.35730 1.36441 1.37546 1.37893 1.38406 1.38849 1.39938 1.40253 1.41732 1.42668 1.42980 1.43886 1.44697 1.45225 1.46496 1.47518 1.48042 1.48983 1.49917 1.51338 1.52944 1.53385 1.53908 1.54289 1.55611 1.56595 1.57674 1.58810 1.59240 1.60347 1.60828 1.61723 1.63717 1.64977 1.65882 1.67389 1.67523 1.70406 1.71486 1.72580 1.73248 1.74608 1.77129 1.78410 1.78738 1.79757 1.82036 1.83945 1.86121 1.87177 1.90371 1.93208 1.93586 1.97306 1.98167 1.99280 2.00646 2.03502 2.04937 2.06393 2.09336 2.10535 2.10711 2.13443 2.16331 2.17723 2.20359 2.20861 2.21766 2.23700 2.24375 2.26465 2.27455 2.28997 2.33924 2.34145 2.36465 2.41765 2.44667 2.54552 2.56246 2.62423 2.64675 2.69924 2.70541 2.72089 2.73966 2.75789 2.76841 2.77668 2.78531 2.81193 2.83161 2.83548 2.84236 2.85741 2.86783 2.87687 2.90077 2.94881 2.97783 3.02610 3.05803 3.09578 3.13535 3.13878 3.15988 3.17124 3.18719 3.19391 3.20061 3.22129 3.24346 3.26335 3.26999 3.28291 3.29642 3.30089 3.33179 3.33832 3.34572 3.35487 3.38216 3.38686 3.39980 3.40805 3.41203 3.42476 3.43924 3.44247 3.44809 3.45227 3.46164 3.47322 3.48402 3.49284 3.49954 3.50615 3.51234 3.53174 3.53603 3.56345 3.56638 3.58157 3.59619 3.60357 3.61509 3.62144 3.64141 3.68283 3.73160 3.78437 3.83190 3.85507 3.87284 3.88261 3.89406 3.95714 3.97154 3.97786 4.01213 4.01595 4.04494 4.04745 4.09869 4.11698 4.12209 4.13486 4.13995 4.15630 4.17421 4.17642 4.18945 4.20961 4.22480 4.22912 4.26519 4.30044 4.31229 4.32110 4.33112 4.34919 4.35284 4.37292 4.39882 4.42723 4.43848 4.48640 4.62940 4.63155 4.64039 4.64757 4.65111 4.65357 4.65865 4.67267 4.69952 4.70644 4.72018 4.72586 4.73508 4.74939 4.75830 4.77565 4.80001 4.80911 4.82200 4.83344 4.85144 4.85291 4.87300 4.88055 4.89218 4.89944 4.91173 4.92009 4.94498 4.97644 5.00315 5.00936 5.01252 5.03646 5.04290 5.04959 5.06886 5.08391 5.08986 5.11831 5.13696 5.14664 5.15843 5.17726 5.19911 5.21517 5.23270 5.23615 5.25975 5.26226 5.27155 5.27746 5.28207 5.28766 5.29395 5.30398 5.30721 5.31826 5.32033 5.33667 5.34630 5.35041 5.37045 5.38732 5.38949 5.39997 5.40403 5.42858 5.43754 5.44219 5.44587 5.44819 5.46769 5.47598 5.48130 5.49576 5.50514 5.51654 5.53086 5.54094 5.55699 5.57939 5.58008 5.59269 5.60261 5.60775 5.61010 5.61757 5.63496 5.66468 5.66896 5.68090 5.69470 5.70983 5.72144 5.73718 5.75276 5.76969 5.78620 5.79661 5.80806 5.82603 5.83891 5.86028 5.88720 5.90651 5.93552 5.94615 5.99340 6.10257 6.41880 6.44968 6.49039 6.50728 6.55851 6.58860 6.64025 6.64092 6.64538 6.64627 6.67548 6.71357 6.72988 6.74381 6.75752 6.77683 6.86009 6.90966 6.92296 6.93540 6.94456 6.95771 6.97048 6.97429 6.98756 6.99954 7.00622 7.02023 7.02731 7.03448 7.05418 7.07392 7.07845 7.09180 7.10941 7.12482 7.14424 7.16090 7.17347 7.22351 7.34890 7.36591 7.39761 7.44034 7.45042 7.64941 8.03516 8.05342 14.37078 14.37611 14.38125 14.38384 14.38685 14.38827 14.39241 14.39611 14.39626 14.40622 14.41191 14.42366 14.42494 14.43615 14.43924 14.44410 14.45025 14.45462 14.45916 14.46696 14.47590 14.49066 14.49704 14.51964 14.53409 14.57171 14.61719 14.66211 14.66921 14.67669 14.69086 14.69508 14.69693 14.70699 14.71033 14.78671 14.96395 15.03622 15.05331 15.05954 15.06585 15.07257 15.09079 15.09604 15.09931 15.99892 19.32344 19.33713 19.36108 19.36606 19.37391 19.39051 19.40433 19.41317 19.44551 19.47974 19.48757 19.55876 19.58002 19.61765 19.62802 50.00881 50.01383 50.03570 50.04110 50.04894 50.06009 50.07836 50.11752 50.12464 66.98886 67.07290 67.07962 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 1.321675 -0.480525 -0.448860 -0.480501 -1.225797 0.744855 0.667196 0.319189 0.505639 0.324568 -0.831623 0.523386 -0.875289 0.401839 0.290481 0.432744 -0.803307 0.298903 -0.749767 0.424109 -0.752507 0.440527 -0.762986 0.332075 0.413003 -0.705321 0.370001 0.316409 -0.805148 0.492086 0.302946 -0.00000 -10.6636 -2.0065 2.2000 11.0715 -83.8827 -79.8115 -94.8815 -0.5415 5.4037 -3.6520 2.3092 6.3804 -8.6896 -0.5415 5.4037 -3.6520 -118.1814 -25.5976 0.6230 -90.7180 44.8952 -26.3589 -12.9891 -16.8448 33.0874 3.1349 -1961.1632 -1238.2567 -1109.6170 19.0838 132.1092 46.9002 -15.8550 -27.2480 -103.3245 -512.4358 -584.3131 -367.5941 21.4700 37.5447 44.6936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF294 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.088605 RMSD=2.320e-09 Dipole=3.5661713,2.3738724,0.7878731 Quadrupole=-0.9759986,2.0021269,-1.0261283,1.5298229,-6.4273975,3.2572032 PG=C01 [X(B1F3H18O9)] 0 -0.6348210211 -1.4592353715 -1.2434320211 0 -0.0013005504 -2.4263094945 -2.0182724792 0 -1.8636863478 -1.0719400196 -1.7955563745 0 -0.8529049621 -1.9663632976 0.0683950356 0 0.2439027735 -0.2508110323 -1.1963557951 0 -0.1238543253 0.5544819393 -0.665391747 0 1.2085976052 -0.4042558767 -0.9039730897 0 0.5717076802 -1.77444322 1.4564768947 0 2.7654445346 2.5580254523 -0.6566700076 0 0.0779193102 1.2985459618 3.3992859461 0 2.6609978606 -0.496468215 -0.3627326791 0 3.063537216 0.41060601 -0.4303499029 0 -0.6404233235 1.7463041251 0.1059621932 0 -1.613684317 1.6743906129 -0.027868953 0 3.2206463224 -1.0930147525 -0.8762441366 0 -0.4849957503 1.516708128 1.0530237262 0 3.5730000395 2.02146851 -0.4743645686 0 4.1514209835 2.1672406255 -1.2333335915 0 1.299582671 -1.3539147545 1.9389011729 0 1.8954387404 -1.0524359028 1.2250573964 0 -0.2262718389 0.8091572254 2.6254350207 0 0.414748906 0.0726016399 2.48107646 0 -3.2842217061 1.0065377668 -0.2068742189 0 -3.0673684949 0.393185639 -0.9244078119 0 -3.1714349359 0.4590670326 0.6013648138 0 -2.5794449085 -0.6053451816 1.9689590582 0 -1.8484336447 -0.0680438282 2.3330495524 0 -2.1253368767 -1.2305443606 1.383462954 0 1.2739659554 3.4386765393 -0.9587325504 0 0.5375372963 2.9227351194 -0.5689736892 0 1.2745419762 4.2791792082 -0.4843654166