Gaussian 16 GINC-CIBELES2-025 LAMSABHI Optimization 9Agua-BF3 CONF47 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2218,-1.4784,.5433;-.468,-1.9858,1.8001;.8232,-2.1431,-.0943;-1.3743,-1.542,-.253;.1964,-.0362,.7051;-.5803,.6097,.9371;.7504,.3782,-.0728;-2.7281,2.6014,-2.0348;.3214,3.6942,.0774;3.0224,-1.296,1.995;1.4565,1.026,-1.1691;1.2608,1.9895,-1.0887;-1.7543,1.4884,1.1436;-2.4377,.88,1.496;2.432,.8752,-1.0313;-2.0525,1.7713,.259;.421,3.4813,-.8533;-.475,3.253,-1.1594;-2.0009,2.2494,-1.5183;-1.6293,1.476,-2.0225;3.3202,-1.5755,1.1266;2.5366,-1.9623,.7134;-3.3364,-.6134,1.9663;-3.2718,-1.1424,1.1653;-2.7445,-1.0631,2.5766;-.8207,.2084,-2.6975;.104,.3682,-2.4487;-1.0663,-.5907,-2.2189;3.9269,.4689,-.5323;4.519,.121,-1.2011;3.7947,-.2582,.1173; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212054/Gau-12095.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212054/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF47/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF47 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 11 12 13 13 14 15 16 17 18 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 27 17 14 16 23 29 19 18 19 20 26 22 31 24 25 27 28 30 31 1.3775 1.393 1.4023 1.5103 1.0365 1.041 1.4809 1.456 0.9589 0.9598 0.9597 0.9865 0.9967 1.9746 1.728 0.9806 0.9754 1.8052 1.6275 1.8412 0.9739 1.8613 0.9953 1.6481 0.9667 1.7261 0.9621 0.9618 0.9709 0.9632 0.9586 0.9839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 6 7 7 7 12 12 15 11 6 6 14 13 13 9 9 12 17 8 8 8 16 16 18 10 10 22 14 14 24 20 20 27 11 15 15 30 1 1 1 1 1 1 5 5 5 11 11 11 11 11 11 12 13 13 13 14 16 17 17 17 18 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 6 7 7 12 15 27 15 27 27 17 14 16 16 23 19 12 18 18 19 16 18 20 18 20 20 22 31 31 24 25 25 27 28 28 26 30 31 31 112.0835 110.7619 107.6655 109.5702 107.2756 109.3749 114.2988 116.5784 108.5402 106.0812 107.6574 90.4353 109.3039 104.0234 135.1993 161.9298 103.5585 106.738 107.0249 162.5374 160.415 111.9625 105.1459 101.6494 160.2468 126.4432 121.8481 107.1917 88.6748 107.317 102.1544 104.5817 113.0887 106.1552 101.8054 104.2212 103.2912 103.6306 108.0243 104.5993 150.8445 116.3639 105.2784 105.9812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 11 19 21 5 5 11 19 21 6 7 15 20 31 6 7 15 20 31 13 11 29 26 29 13 11 29 26 29 9 8 3 2 5 9 8 3 2 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.0551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.4632 170.8883 174.6 172.5941 174.1124 178.5368 187.532 187.1383 185.7485 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 15 27 7 7 12 12 27 27 7 12 15 11 11 6 16 6 14 13 13 13 13 13 9 12 17 17 17 8 8 16 16 18 18 10 10 22 22 14 20 28 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 12 12 13 13 13 13 14 14 16 16 16 17 17 18 18 18 19 19 19 19 19 19 21 21 21 21 23 26 26 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 12 12 12 29 29 29 29 29 29 27 27 27 17 17 14 14 16 16 23 23 19 19 19 18 18 19 19 19 26 26 26 26 26 26 29 29 29 29 24 27 27 6 7 6 7 6 7 12 15 27 12 15 27 14 16 14 16 17 17 17 30 31 30 31 30 31 26 26 26 9 18 23 23 19 19 24 25 8 18 20 19 19 8 16 20 27 28 27 28 27 28 15 30 15 30 25 11 11 -74.4019 157.575 164.7842 36.7612 46.0196 -82.0034 153.8234 -89.2858 49.327 24.1192 141.01 -80.3772 22.0247 -89.839 151.7559 39.8922 -43.1122 -158.9267 51.485 132.1418 16.5261 -115.6279 128.7564 30.0177 -85.5979 44.28 -62.4232 160.2646 82.137 -29.6272 -13.6147 98.9467 -31.3957 -141.768 -47.1004 60.0729 -172.1425 -42.4226 59.8984 -85.6976 31.1369 -172.0097 54.745 -52.6875 143.4463 -107.3102 -76.4849 32.7586 14.1186 123.3621 -80.4434 157.9336 32.0994 -89.5236 107.8939 34.2419 -78.8478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1085.5666272649 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= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 38 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00051 0.00146 0.00288 0.00428 0.00578 0.00665 0.00716 0.00888 0.01089 0.01162 0.01377 0.01587 0.01743 0.01967 0.02186 0.02436 0.02720 0.02986 0.03023 0.03096 0.03579 0.03642 0.03704 0.03969 0.04208 0.04579 0.04715 0.04960 0.05107 0.05662 0.05734 0.06024 0.06078 0.06127 0.06943 0.07115 0.07532 0.07775 0.07910 0.08493 0.08712 0.09424 0.10044 0.10467 0.10818 0.11119 0.11787 0.12115 0.12249 0.12365 0.13615 0.14542 0.15554 0.16196 0.16616 0.17547 0.18598 0.19882 0.20424 0.24084 0.25224 0.27438 0.30148 0.36736 0.39528 0.40227 0.44882 0.46326 0.47323 0.47734 0.48991 0.49866 0.50322 0.51021 0.51375 0.52473 0.53783 0.54671 0.54918 0.55165 0.55557 0.55735 0.55821 0.56045 0.70624 3.45300 -4.71384430e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.60005 2.64105 2.70173 2.85589 1.95594 1.92812 2.84228 2.92168 1.81809 1.81721 1.81711 1.85794 1.87094 3.59670 3.34457 1.85639 1.84668 3.40207 3.19463 3.48121 1.84799 3.47116 1.88697 3.14297 1.83684 3.30000 1.83266 1.82007 1.84345 1.83151 1.81683 1.85832 1.98309 1.91237 1.89514 1.91019 1.86840 1.89223 1.98123 2.00823 1.90314 1.90111 1.98952 1.55584 1.91175 1.81849 2.24563 2.78254 1.82361 1.91923 1.85508 2.80722 2.82877 2.14358 1.86134 1.84064 2.81550 2.19043 2.14247 1.87395 1.62950 1.77406 1.78935 1.85520 2.16224 1.90752 1.73823 2.00304 1.82626 1.82881 1.95189 1.82025 2.66908 2.12612 1.86759 1.85914 3.18149 3.03912 2.98360 3.00261 2.96777 3.05442 3.15595 3.22483 3.31441 3.22306 -1.20346 2.87005 2.93217 0.72249 0.87304 -1.33664 2.76072 -1.36737 0.94444 0.55135 2.70645 -1.26493 0.19224 -1.77307 2.42216 0.45685 -0.96570 3.13073 0.67555 2.40348 0.29050 -1.77586 2.39434 0.58546 -1.52752 0.73154 -1.17641 2.83615 1.92892 -0.20290 -0.36462 1.66497 -0.04573 -2.00999 -0.19656 1.74272 2.83721 -1.08900 0.71786 -2.19881 0.10569 -2.63134 1.26341 -0.52941 2.48150 -1.88047 -1.45065 0.47056 0.19463 2.11584 -1.83901 2.18760 0.32336 -1.93321 2.07515 0.73013 -1.32339 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00001 -0.00001 -0.00000 0.00009 0.00008 0.00004 -0.00001 0.00009 -0.00000 0.00001 -0.00000 -0.00016 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00003 -0.00008 -0.00001 0.00001 0.00002 0.00006 -0.00001 -0.00004 -0.00001 -0.00008 -0.00003 -0.00006 0.00006 -0.00011 -0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00001 -0.00013 0.00003 0.00003 0.00000 0.00014 0.00001 0.00001 0.00008 0.00002 0.00002 -0.00005 -0.00001 -0.00004 -0.00003 0.00005 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00003 0.00001 -0.00002 -0.00004 -0.00001 0.00002 0.00006 0.00002 0.00001 -0.00003 0.00003 -0.00000 0.00008 0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00006 -0.00000 0.00007 0.00021 0.00027 0.00022 -0.00002 -0.00004 -0.00011 -0.00013 -0.00001 -0.00003 -0.00003 0.00005 -0.00004 -0.00047 -0.00039 -0.00030 -0.00042 -0.00026 -0.00019 0.00041 0.00047 0.00026 0.00021 0.00022 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2.82888 2.14350 1.86134 1.84062 2.81551 2.19041 2.14252 1.87395 1.62941 1.77407 1.78942 1.85522 2.16238 1.90758 1.73823 2.00313 1.82629 1.82878 1.95191 1.82023 2.66909 2.12597 1.86766 1.85916 3.18146 3.03917 2.98364 3.00261 2.96766 3.05446 3.15595 3.22487 3.31442 3.22310 -1.20338 2.87014 2.93219 0.72253 0.87309 -1.33656 2.76084 -1.36729 0.94448 0.55150 2.70655 -1.26487 0.19217 -1.77308 2.42205 0.45681 -0.96545 3.13103 0.67585 2.40340 0.29041 -1.77604 2.39416 0.58534 -1.52765 0.73150 -1.17640 2.83611 1.92839 -0.20335 -0.36488 1.66458 -0.04588 -2.01009 -0.19611 1.74325 2.83738 -1.08885 0.71805 -2.19837 0.10601 -2.63159 1.26323 -0.52957 2.48154 -1.88047 -1.45063 0.47054 0.19456 2.11574 -1.83916 2.18760 0.32340 -1.93302 2.07526 0.73011 -1.32340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000803 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.187025e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 11 12 13 13 14 15 16 17 18 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 27 17 14 16 23 29 19 18 19 20 26 22 31 24 25 27 28 30 31 1.3759 1.3976 1.4297 1.5113 1.035 1.0203 1.5041 1.5461 0.9621 0.9616 0.9616 0.9832 0.9901 1.9033 1.7699 0.9824 0.9772 1.8003 1.6905 1.8422 0.9779 1.8369 0.9985 1.6632 0.972 1.7463 0.9698 0.9631 0.9755 0.9692 0.9614 0.9834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 6 7 7 7 12 12 15 11 6 6 14 13 13 9 9 12 17 8 8 8 16 16 18 10 10 22 14 14 24 20 20 27 11 15 15 30 1 1 1 1 1 1 5 5 5 11 11 11 11 11 11 12 13 13 13 14 16 17 17 17 18 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 6 7 7 12 15 27 15 27 27 17 14 16 16 23 19 12 18 18 19 16 18 20 18 20 20 22 31 31 24 25 25 27 28 28 26 30 31 31 113.6228 109.5704 108.5836 109.4461 107.0513 108.4167 113.5164 115.0633 109.042 108.9255 113.991 89.143 109.5351 104.192 128.6651 159.428 104.485 109.9639 106.2882 160.8416 162.0767 122.8179 106.6472 105.4608 161.3161 125.5024 122.7543 107.3696 93.3636 101.6463 102.5224 106.2951 123.8873 109.293 99.5931 114.7655 104.6371 104.7834 111.835 104.2927 152.9268 121.8176 107.0048 106.5209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 11 19 21 5 5 11 19 6 7 15 20 31 6 7 15 20 13 11 29 26 29 13 11 29 26 9 8 3 2 5 9 8 3 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 182.2857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.1287 170.9476 172.0371 170.0409 175.0053 180.8223 184.7692 189.902 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 4 4 1 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-83.1159 26.9613 11.1517 121.2289 -105.3678 125.3402 18.5274 -110.7646 118.8971 41.8332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0340395362 0 0 0 0 0 0 0 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 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7.728718 6.607816 1.547238 3.738802 4.597711 5.807647 6.065966 3.378403 6.221119 6.242286 6.512831 6.827429 6.252210 0.972014 0.000000 3.426401 3.140141 4.760659 2.855422 3.783173 3.196955 4.561536 4.924134 6.554907 7.466780 5.808921 6.071433 2.747229 1.800296 6.616896 3.174450 6.355272 5.730091 4.511281 4.417333 7.263517 6.378239 0.000000 2.724675 2.636270 3.973000 1.964432 3.357264 2.993429 4.080153 4.931235 6.526141 6.874697 5.294666 5.688303 2.960567 2.182545 6.055361 3.320637 6.210766 5.633021 4.447946 4.145053 6.594902 5.677280 0.969803 0.000000 3.610038 2.944548 4.913070 3.316640 4.084141 3.591544 4.980084 5.832061 7.138846 7.422718 6.352941 6.657338 3.282205 2.370952 7.090464 3.891827 7.012249 6.459827 5.376151 5.299309 7.328682 6.445724 0.963139 1.529777 0.000000 3.647015 4.881767 4.011749 2.858669 3.473350 3.483893 3.020153 3.175506 4.690964 6.600764 2.807247 3.139808 3.911957 4.146472 3.597872 3.407313 3.871101 3.396386 2.647541 1.663188 5.889978 5.250994 4.689417 4.086879 5.494543 0.000000 3.492513 4.817648 3.641835 3.077960 3.121395 3.329928 2.434110 3.670821 4.255455 5.878743 1.903293 2.346644 4.036724 4.435447 2.637674 3.632533 3.413633 3.179283 2.988538 2.132091 5.146206 4.608233 5.161111 4.544472 5.883861 0.975513 0.000000 2.927713 4.108460 3.371679 1.953344 3.100493 3.178005 2.886608 3.692682 5.225673 6.257646 3.114372 3.619694 3.717323 3.767422 3.864793 3.407440 4.494778 4.023094 3.130092 2.214636 5.585726 4.834136 4.015523 3.300453 4.766204 0.969193 1.535507 0.000000 4.868072 5.925516 4.090072 5.625570 4.285831 5.096760 3.466804 7.265810 5.252513 3.372740 2.670706 3.191720 6.406443 7.037235 1.690526 6.462787 4.809721 5.425071 6.410600 5.923812 2.718171 3.119850 7.941827 7.327680 8.293997 5.113919 4.156639 5.280650 0.000000 5.533967 6.639966 4.625272 6.174609 5.094698 5.915046 4.252129 7.784514 5.951275 3.904129 3.310154 3.837639 7.211193 7.814932 2.344355 7.202903 5.431441 6.034338 6.981734 6.422713 3.173990 3.631486 8.643013 7.972670 9.024972 5.471488 4.527384 5.682178 0.961425 0.000000 4.449754 5.383160 3.527150 5.363211 4.063835 4.984834 3.421164 7.658161 5.778962 2.417980 3.051104 3.715810 6.400801 6.945678 2.190269 6.588838 5.387886 5.933926 6.766278 6.252872 1.746283 2.261850 7.704727 7.064277 7.957988 5.361975 4.459412 5.351132 0.983382 1.558551 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:-.1308,-1.6968,.0936;.2293,-2.803,-.6409;-1.424,-1.7697,.6185;.8044,-1.5032,1.1576;-.086,-.4846,-.8078;.872,-.2194,-1.0961;-.5654,.3405,-.4467;3.3091,2.7046,.7738;.6058,3.5931,-1.9432;-4.1195,-1.6559,-1.2051;-1.149,1.6409,.1524;-.7682,2.4111,-.3255;2.3046,.1381,-1.3828;2.8196,-.6344,-1.0617;-2.1375,1.6891,.1235;2.576,.8971,-.8304;.447,3.5077,-.9986;1.2954,3.2359,-.5953;2.5382,2.2915,.3729;1.9889,1.9052,1.1119;-3.9423,-1.2032,-.3755;-3.092,-1.5468,-.0535;3.2586,-2.1298,-.1606;2.5277,-2.1552,.4762;3.1703,-2.9455,-.6652;.8388,1.2006,2.0851;-.0129,1.4209,1.6634;.8802,.233,2.0495;-3.8094,1.4894,-.0276;-4.4167,1.7566,.6681;-3.9713,.5328,-.1881; 0.4934660 0.4091032 0.2692926 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= 406 406 406 406 406 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= 1.37D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 4.25545314e-01 8.59838662e-01 -2.55352885e-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 0.001340326 0.001743718 0.000032989 -0.003523325 -0.001723631 0.007271951 0.007792500 -0.001192718 -0.002189766 -0.007183784 0.002377133 -0.004752215 0.000942457 0.002535225 0.000300269 0.002370422 -0.002840407 -0.001124895 -0.002142176 -0.002560368 0.002044227 -0.002593112 0.001293815 -0.001613365 -0.000202305 0.002116000 0.003219469 -0.000520620 0.000139111 0.003906918 0.000090426 0.000363782 -0.002920558 0.001234468 0.000304787 -0.000494377 0.000240307 0.001712064 0.001345393 -0.002126101 0.000028717 0.000441867 -0.001192892 0.001040233 -0.000814804 -0.001201267 0.001226955 -0.001578082 0.002158516 -0.000583589 -0.001716681 -0.003423079 -0.000181349 -0.000432029 0.001781232 0.001354864 0.003213339 -0.000433203 -0.001238241 -0.001805008 0.003246883 0.001803043 -0.001151491 -0.004737265 -0.002702918 -0.002114263 -0.000377144 0.003843566 0.000392178 0.000851645 -0.002880281 -0.004057692 0.002204877 -0.002660090 0.002858280 -0.000812811 0.002084206 -0.000965763 0.003735510 0.000061807 0.000836174 -0.001157226 -0.004607804 0.002762597 -0.000508553 0.001753911 0.000082347 0.003304563 -0.000643559 -0.002054880 0.000840734 -0.001967978 0.001077870 0.007792500 0.002439138 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99178216637 -1012.99178240861 -0.000000242244 -1012.99178240806 0.000000000553 -1012.99178241224 -0.000000004179 -1012.99178241232 -0.000000000089 -1012.99178241 5 1.009880372398e+03 -4.551618073102e+03 1.453863638462e+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) PT30341.900S Fri Sep 30 00:12:45 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 0.885159 -0.373341 -0.374552 -0.363537 -0.925021 0.545342 0.539553 0.315821 0.256296 0.253676 -0.952080 0.460121 -0.780674 0.424579 0.499073 0.384130 -0.579909 0.338870 -0.754013 0.386884 -0.539061 0.277909 -0.511770 0.262924 0.263288 -0.507377 0.304097 0.257968 -0.686367 0.276142 0.415870 -0.00000 -24.66258 -24.66095 -24.64761 -19.17574 -19.15620 -19.14548 -19.14519 -19.14476 -19.14263 -19.13935 -19.13770 -19.13635 -6.87810 -1.21616 -1.17561 -1.16793 -1.07686 -1.04989 -1.04142 -1.03826 -1.03518 -1.03022 -1.02399 -1.02085 -1.01523 -0.60339 -0.59805 -0.57772 -0.56883 -0.56346 -0.55717 -0.55539 -0.55375 -0.54941 -0.54751 -0.53264 -0.51631 -0.50653 -0.46566 -0.45268 -0.44238 -0.43798 -0.42922 -0.42355 -0.41724 -0.41300 -0.41044 -0.40083 -0.39481 -0.39075 -0.38615 -0.38186 -0.37166 -0.35508 -0.35000 -0.34354 -0.34252 -0.33994 -0.33444 -0.33339 -0.33266 -0.01691 0.00027 0.00878 0.02927 0.03148 0.04339 0.05865 0.06983 0.07877 0.09162 0.09871 0.10216 0.11222 0.12052 0.12424 0.12973 0.13096 0.13755 0.14189 0.14672 0.15157 0.15875 0.16139 0.16896 0.17683 0.18048 0.18415 0.19211 0.19555 0.20160 0.20401 0.21013 0.21454 0.21578 0.22236 0.22581 0.23859 0.24012 0.24629 0.24898 0.25318 0.25546 0.25870 0.26271 0.26439 0.26852 0.27350 0.27822 0.28442 0.29035 0.29615 0.29905 0.30457 0.30546 0.31761 0.32069 0.32784 0.34029 0.35308 0.36955 0.37591 0.38048 0.39434 0.40396 0.41570 0.41856 0.42711 0.44986 0.45818 0.47352 0.48149 0.48798 0.49226 0.49524 0.50310 0.50965 0.52001 0.53598 0.54149 0.54838 0.55792 0.56481 0.57333 0.57735 0.59083 0.59447 0.60226 0.61605 0.62593 0.63727 0.65245 0.65347 0.66242 0.70305 0.70671 0.78597 0.91020 0.92219 0.93198 0.94051 0.94465 0.95005 0.96025 0.96494 0.97682 0.98864 1.00047 1.01628 1.01896 1.02710 1.03195 1.03954 1.04822 1.05450 1.06316 1.06791 1.07334 1.08380 1.08774 1.09875 1.10097 1.12453 1.14955 1.16507 1.18167 1.21757 1.23147 1.25261 1.26543 1.26704 1.27233 1.28577 1.29081 1.30528 1.30784 1.31524 1.33632 1.33997 1.34177 1.35063 1.35417 1.37517 1.38059 1.39832 1.40248 1.40827 1.41313 1.41858 1.42829 1.43715 1.44462 1.44987 1.46497 1.47481 1.48305 1.48530 1.50278 1.52390 1.53244 1.54698 1.55319 1.56308 1.57623 1.58959 1.60795 1.61364 1.64091 1.64201 1.67184 1.68445 1.69093 1.72402 1.73220 1.73720 1.73919 1.74065 1.76410 1.78082 1.81097 1.85311 1.91447 1.96174 1.99691 2.00048 2.00725 2.01446 2.01756 2.03784 2.06205 2.11273 2.17034 2.18533 2.19190 2.22692 2.24716 2.25209 2.28133 2.30237 2.30919 2.32159 2.34026 2.35671 2.36777 2.38872 2.41532 2.43065 2.46715 2.47807 2.49953 2.50849 2.54619 2.63099 2.64910 2.65620 2.66821 2.68409 2.69811 2.72971 2.74202 2.77621 2.79366 2.82940 2.83994 2.91297 3.05210 3.08209 3.08827 3.09714 3.09957 3.10688 3.11206 3.13023 3.13650 3.14267 3.15070 3.16986 3.17019 3.18398 3.19623 3.21879 3.23981 3.27946 3.28872 3.29189 3.29520 3.30163 3.30233 3.32366 3.32723 3.33724 3.44732 3.63895 3.65586 3.66787 3.68886 3.69642 3.71060 3.73472 3.73902 3.76982 3.78780 3.79661 3.80485 3.81442 3.83333 3.83698 3.87039 3.87575 3.87911 3.88406 3.88826 3.90006 3.91112 3.91775 3.92282 3.95033 3.96726 3.97967 4.07647 4.23596 4.25993 4.38911 4.63424 4.66185 4.96053 4.96900 4.97828 4.98337 4.99863 5.00675 5.05231 5.05492 5.10526 5.34462 5.35987 5.36756 5.37272 5.38429 5.39515 5.42509 5.46113 5.54705 5.60661 5.61893 5.63282 5.63660 5.65101 5.65331 5.68598 5.70547 5.77445 6.32275 6.33611 6.39891 6.41189 6.42888 6.45498 6.51321 6.60838 6.69230 14.55869 49.85983 49.86227 49.86590 49.89072 49.89377 49.89917 49.92324 49.94805 49.97182 66.82922 66.83587 66.85240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.929856 -0.351280 -0.387394 -0.405738 -0.841300 0.504785 0.527398 0.309972 0.266391 0.274616 -0.930798 0.434983 -0.717245 0.391055 0.508313 0.373477 -0.622761 0.356061 -0.731848 0.374553 -0.611154 0.306047 -0.559044 0.285932 0.264472 -0.503672 0.296146 0.255917 -0.682097 0.277180 0.407176 -0.00000 1.58567080e-01 8.46142754e-01 -5.29623770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4030 2.1507 -1.3462 2.5691 -69.0420 -79.4571 -82.3996 4.6424 1.2872 1.9289 7.9242 -2.4909 -5.4334 4.6424 1.2872 1.9289 -27.8067 -14.5683 -15.6101 32.9104 23.3668 7.0564 -12.3303 4.1297 -17.0214 -13.9027 -2210.2039 -1852.9667 -510.1741 79.4977 9.9064 16.2444 -11.8220 9.7401 -52.4764 -530.3683 -429.2273 -324.5565 155.8138 -21.1148 12.6153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9917824 9.211E-9 4.496E-6 4.1898082,-1.9954073,-2.194401,-4.4797408,2.0631299,-2.1479508 C01 [X(B1F3H18O9)] 0.0954794 1.0062189 -0.0030857 -0.000013119 -0.000007867 0.000003654 0.000002058 0.000001786 -0.000005181 0.000007553 -0.000001227 -0.000002245 0.000003059 0.000000241 -0.000000169 0.000009341 0.000005544 0.000003599 -0.000006043 0.000001144 -0.000001031 0.000001161 0.000001661 -0.000004613 -0.000000553 -0.000000427 -0.000000563 -0.000000140 -0.000000523 0.000001761 0.000000334 -0.000001490 -0.000001559 -0.000004962 0.000002535 0.000011381 0.000006477 -0.000002686 -0.000010458 -0.000004564 0.000000435 0.000003346 0.000000013 -0.000000754 0.000002344 -0.000001427 -0.000002120 -0.000005834 0.000008674 -0.000006251 -0.000006496 -0.000000402 0.000006305 0.000011904 -0.000002359 -0.000005100 -0.000007433 0.000004726 0.000007657 0.000004931 -0.000000957 0.000004154 0.000000925 -0.000006218 0.000003017 -0.000002401 -0.000000121 -0.000003368 0.000001402 -0.000003417 0.000002742 0.000000071 0.000000961 0.000000499 -0.000002764 -0.000001607 -0.000002165 -0.000000804 -0.000002968 -0.000003719 -0.000003072 -0.000001804 0.000003642 0.000004668 0.000003708 -0.000002669 -0.000002509 0.000005094 -0.000001187 0.000009365 -0.000004626 0.000001723 -0.000004610 0.000002128 -0.000001533 0.000002391 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:-.217,-1.4111,.8419;-.6831,-1.85,2.0597;.9438,-2.0639,.4181;-1.2385,-1.567,-.1463;.1172,.0584,.9552;-.7146,.6634,1.0713;.6961,.4294,.2014;-2.7536,2.706,-2.0362;.4406,4.1596,-.2575;3.8429,-1.7038,1.8569;1.4378,1.0415,-1.0092;1.2951,2.0142,-1.012;-1.9872,1.4616,1.1436;-2.6896,.7913,1.2936;2.4089,.8493,-1.0255;-2.1765,1.8673,.275;.4393,3.5634,-1.0121;-.4962,3.3445,-1.1944;-2.0325,2.3814,-1.4881;-1.6869,1.5469,-1.9138;3.6422,-1.7157,.9165;2.7021,-1.9512,.8413;-3.5497,-.7895,1.3394;-2.94,-1.3208,.8041;-3.5561,-1.2205,2.2007;-.8582,.1809,-2.3761;.0726,.3662,-2.1506;-1.0896,-.5839,-1.8276;4.0092,.3462,-.8162;4.55,.0554,-1.556;3.9953,-.396,-.1712; Gaussian 16 GINC-CIBELES2-025 LAMSABHI Optimization 9Agua-BF3 CONF47 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.217,-1.4111,.8419;-.6831,-1.85,2.0597;.9438,-2.0639,.4181;-1.2385,-1.567,-.1463;.1172,.0584,.9552;-.7146,.6634,1.0713;.6961,.4294,.2014;-2.7536,2.706,-2.0362;.4406,4.1596,-.2575;3.8429,-1.7038,1.8569;1.4378,1.0415,-1.0092;1.2951,2.0142,-1.012;-1.9872,1.4616,1.1436;-2.6896,.7913,1.2936;2.4089,.8493,-1.0255;-2.1765,1.8673,.275;.4393,3.5634,-1.0121;-.4962,3.3445,-1.1944;-2.0325,2.3814,-1.4881;-1.6869,1.5469,-1.9139;3.6422,-1.7157,.9165;2.7021,-1.9512,.8413;-3.5497,-.7895,1.3394;-2.94,-1.3208,.8041;-3.5561,-1.2205,2.2007;-.8582,.1809,-2.3761;.0726,.3662,-2.1506;-1.0896,-.5839,-1.8276;4.0092,.3462,-.8162;4.55,.0554,-1.556;3.9953,-.396,-.1712; Optimization 9Agua-BF3 CONF47 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF47/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 10 11 11 11 12 13 13 14 15 16 17 18 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 27 17 14 16 23 29 19 18 19 20 26 22 31 24 25 27 28 30 31 1.3759 1.3976 1.4297 1.5113 1.035 1.0203 1.5041 1.5461 0.9621 0.9616 0.9616 0.9832 0.9901 1.9033 1.7699 0.9824 0.9772 1.8003 1.6905 1.8422 0.9779 1.8369 0.9985 1.6632 0.972 1.7463 0.9698 0.9631 0.9755 0.9692 0.9614 0.9834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 6 7 7 7 12 12 15 11 6 6 14 13 13 9 9 12 17 8 8 8 16 16 18 10 10 22 14 14 24 20 20 27 11 15 15 30 1 1 1 1 1 1 5 5 5 11 11 11 11 11 11 12 13 13 13 14 16 17 17 17 18 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 6 7 7 12 15 27 15 27 27 17 14 16 16 23 19 12 18 18 19 16 18 20 18 20 20 22 31 31 24 25 25 27 28 28 26 30 31 31 113.6228 109.5704 108.5836 109.4461 107.0513 108.4167 113.5164 115.0633 109.042 108.9255 113.991 89.143 109.5351 104.192 128.6651 159.428 104.485 109.9639 106.2882 160.8416 162.0767 122.8179 106.6472 105.4608 161.3161 125.5024 122.7543 107.3696 93.3636 101.6463 102.5224 106.2951 123.8873 109.293 99.5931 114.7655 104.6371 104.7834 111.835 104.2927 152.9268 121.8176 107.0048 106.5209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 11 19 21 5 5 11 19 21 6 7 15 20 31 6 7 15 20 31 13 11 29 26 29 13 11 29 26 29 9 8 3 2 5 9 8 3 2 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.2857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1287 170.9476 172.0371 170.0409 175.0053 180.8223 184.7692 189.902 184.6676 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 15 27 7 7 12 12 27 27 7 12 15 11 11 6 16 6 14 13 13 13 13 13 9 12 17 17 17 8 8 16 16 18 18 10 10 22 22 14 20 28 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 12 12 13 13 13 13 14 14 16 16 16 17 17 18 18 18 19 19 19 19 19 19 21 21 21 21 23 26 26 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 12 12 12 29 29 29 29 29 29 27 27 27 17 17 14 14 16 16 23 23 19 19 19 18 18 19 19 19 26 26 26 26 26 26 29 29 29 29 24 27 27 6 7 6 7 6 7 12 15 27 12 15 27 14 16 14 16 17 17 17 30 31 30 31 30 31 26 26 26 9 18 23 23 19 19 24 25 8 18 20 19 19 8 16 20 27 28 27 28 27 28 15 30 15 30 25 11 11 -68.953 164.4416 168.0008 41.3955 50.0216 -76.5838 158.1773 -78.3446 54.1123 31.59 155.0681 -72.4751 11.0145 -101.5895 138.7797 26.1756 -55.3307 179.3778 38.7063 137.7093 16.6442 -101.7491 137.1858 33.5446 -87.5204 41.9142 -67.4034 162.4995 110.5188 -11.6254 -20.8915 95.3956 -2.6199 -115.1637 -11.2623 99.8507 162.5599 -62.3949 41.1304 -125.9823 6.0555 -150.7645 72.388 -30.3327 142.1797 -107.7431 -83.1159 26.9613 11.1517 121.2289 -105.3678 125.3402 18.5274 -110.7646 118.8971 41.8332 -75.8244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00031 0.00035 0.00061 0.00063 0.00099 0.00201 0.00243 0.00277 0.00305 0.00382 0.00414 0.00473 0.00537 0.00638 0.00687 0.00770 0.00883 0.00965 0.01003 0.01110 0.01213 0.01242 0.01313 0.01326 0.01468 0.01582 0.01678 0.01773 0.01847 0.01985 0.02024 0.02048 0.02162 0.02254 0.02357 0.02425 0.02516 0.02717 0.02764 0.02953 0.03152 0.03280 0.03318 0.03865 0.04666 0.04831 0.05298 0.05330 0.05850 0.05967 0.06521 0.07437 0.08091 0.09004 0.10128 0.10373 0.10787 0.11342 0.13938 0.15601 0.20101 0.21624 0.28675 0.28979 0.31243 0.35819 0.38711 0.39171 0.40750 0.43849 0.44076 0.44825 0.45927 0.46863 0.47558 0.48170 0.49376 0.50435 0.50932 0.53612 0.54021 0.54157 0.54208 0.54242 0.55211 1.13146 Angle between quadratic step and forces= 79.16 degrees. 1 2 0.00092650 0.00000069 0.00000069 0.00000013 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 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 2.60005 2.64105 2.70173 2.85589 1.95594 1.92812 2.84228 2.92168 1.81809 1.81721 1.81711 1.85794 1.87094 3.59670 3.34457 1.85639 1.84668 3.40207 3.19463 3.48121 1.84799 3.47116 1.88697 3.14297 1.83684 3.30000 1.83266 1.82007 1.84345 1.83151 1.81683 1.85832 1.98309 1.91237 1.89514 1.91019 1.86840 1.89223 1.98123 2.00823 1.90314 1.90111 1.98952 1.55584 1.91175 1.81849 2.24563 2.78254 1.82361 1.91923 1.85508 2.80722 2.82877 2.14358 1.86134 1.84064 2.81550 2.19043 2.14247 1.87395 1.62950 1.77406 1.78935 1.85520 2.16224 1.90752 1.73823 2.00304 1.82626 1.82881 1.95189 1.82025 2.66908 2.12612 1.86759 1.85914 3.18149 3.03912 2.98360 3.00261 2.96777 3.05442 3.15595 3.22483 3.31441 3.22306 -1.20346 2.87005 2.93217 0.72249 0.87304 -1.33664 2.76072 -1.36737 0.94444 0.55135 2.70645 -1.26493 0.19224 -1.77307 2.42216 0.45685 -0.96570 3.13073 0.67555 2.40348 0.29050 -1.77586 2.39434 0.58546 -1.52752 0.73154 -1.17641 2.83615 1.92892 -0.20290 -0.36462 1.66497 -0.04573 -2.00999 -0.19656 1.74272 2.83721 -1.08900 0.71786 -2.19881 0.10569 -2.63134 1.26341 -0.52941 2.48150 -1.88047 -1.45065 0.47056 0.19463 2.11584 -1.83901 2.18760 0.32336 -1.93321 2.07515 0.73013 -1.32339 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00006 0.00004 -0.00000 0.00006 0.00002 -0.00002 -0.00004 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00038 0.00035 -0.00001 0.00002 -0.00003 -0.00007 -0.00030 0.00000 -0.00017 -0.00001 0.00015 -0.00000 -0.00014 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00000 -0.00003 -0.00002 -0.00001 -0.00011 -0.00003 -0.00006 0.00000 0.00010 0.00006 0.00002 0.00032 -0.00046 -0.00040 0.00011 -0.00023 -0.00005 -0.00003 0.00058 -0.00021 -0.00005 -0.00026 0.00017 -0.00015 0.00035 0.00000 -0.00037 -0.00016 0.00035 0.00006 0.00022 0.00028 -0.00011 0.00066 0.00010 -0.00039 0.00020 -0.00003 0.00052 -0.00078 -0.00002 -0.00000 -0.00008 -0.00005 0.00014 -0.00011 -0.00008 -0.00008 -0.00002 -0.00014 0.00014 0.00001 -0.00006 0.00015 -0.00008 0.00013 -0.00004 0.00018 0.00026 0.00038 -0.00009 0.00050 0.00061 0.00015 0.00006 0.00016 -0.00015 -0.00005 0.00142 0.00128 0.00160 -0.00065 -0.00010 -0.00052 0.00004 -0.00067 -0.00012 -0.00002 -0.00006 -0.00004 -0.00328 -0.00281 -0.00184 -0.00206 -0.00073 -0.00073 0.00251 0.00280 0.00065 0.00064 0.00091 0.00350 0.00303 -0.00266 -0.00234 -0.00212 0.00052 0.00033 0.00023 0.00005 -0.00014 -0.00033 -0.00092 0.00009 -0.00033 0.00068 0.00071 0.00006 0.00002 -0.00006 0.00004 -0.00000 0.00006 0.00002 -0.00002 -0.00004 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00038 0.00035 -0.00001 0.00002 -0.00003 -0.00007 -0.00030 0.00000 -0.00017 -0.00001 0.00015 -0.00000 -0.00014 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00000 -0.00003 -0.00002 -0.00001 -0.00011 -0.00003 -0.00006 0.00000 0.00010 0.00006 0.00002 0.00032 -0.00046 -0.00040 0.00011 -0.00023 -0.00005 -0.00003 0.00058 -0.00021 -0.00005 -0.00026 0.00017 -0.00015 0.00035 0.00000 -0.00037 -0.00016 0.00035 0.00006 0.00022 0.00028 -0.00011 0.00066 0.00010 -0.00039 0.00020 -0.00003 0.00052 -0.00078 -0.00002 -0.00000 -0.00008 -0.00005 0.00014 -0.00011 -0.00008 -0.00008 -0.00002 -0.00014 0.00014 0.00001 -0.00006 0.00015 -0.00008 0.00013 -0.00004 0.00018 0.00026 0.00038 -0.00009 0.00050 0.00061 0.00015 0.00006 0.00016 -0.00015 -0.00005 0.00142 0.00128 0.00160 -0.00065 -0.00010 -0.00052 0.00004 -0.00067 -0.00012 -0.00002 -0.00006 -0.00004 -0.00328 -0.00281 -0.00184 -0.00206 -0.00073 -0.00073 0.00251 0.00280 0.00065 0.00064 0.00091 0.00350 0.00303 -0.00266 -0.00234 -0.00212 0.00052 0.00033 0.00023 0.00005 -0.00014 -0.00033 -0.00092 0.00009 -0.00033 0.00068 0.00071 0.00006 0.00002 2.59999 2.64108 2.70173 2.85595 1.95596 1.92810 2.84224 2.92174 1.81810 1.81721 1.81711 1.85792 1.87096 3.59633 3.34492 1.85638 1.84670 3.40204 3.19456 3.48091 1.84800 3.47099 1.88696 3.14312 1.83684 3.29986 1.83267 1.82006 1.84347 1.83150 1.81684 1.85833 1.98312 1.91239 1.89514 1.91017 1.86838 1.89222 1.98113 2.00820 1.90308 1.90111 1.98962 1.55590 1.91177 1.81881 2.24517 2.78214 1.82372 1.91901 1.85503 2.80718 2.82935 2.14336 1.86129 1.84037 2.81567 2.19028 2.14281 1.87396 1.62913 1.77390 1.78971 1.85526 2.16246 1.90781 1.73812 2.00369 1.82636 1.82842 1.95208 1.82022 2.66959 2.12534 1.86757 1.85914 3.18141 3.03906 2.98374 3.00250 2.96770 3.05434 3.15593 3.22469 3.31456 3.22307 -1.20352 2.87020 2.93208 0.72262 0.87300 -1.33646 2.76098 -1.36700 0.94435 0.55185 2.70706 -1.26478 0.19230 -1.77291 2.42201 0.45680 -0.96428 3.13201 0.67715 2.40283 0.29039 -1.77637 2.39438 0.58479 -1.52764 0.73152 -1.17647 2.83612 1.92563 -0.20571 -0.36646 1.66290 -0.04646 -2.01072 -0.19406 1.74552 2.83786 -1.08835 0.71877 -2.19531 0.10872 -2.63400 1.26107 -0.53153 2.48202 -1.88014 -1.45041 0.47061 0.19449 2.11552 -1.83993 2.18769 0.32304 -1.93253 2.07585 0.73019 -1.32336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.004189 0.000927 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.523637e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1074.9152707930 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) -0.0329909631 0.000000 1.375886 0.000000 1.397582 2.321072 0.000000 1.429694 2.292358 2.308178 0.000000 1.511273 2.345703 2.340053 2.386039 0.000000 2.145586 2.700939 3.258026 2.594524 1.035039 0.000000 2.152073 3.248262 2.514913 2.801665 1.020317 1.673757 0.000000 5.627378 6.466855 6.515060 4.911823 4.919321 4.240988 4.700037 0.000000 5.716116 6.538197 6.280274 5.968777 4.289000 3.914585 3.767031 3.934407 0.000000 4.195076 4.532865 3.256397 5.463611 4.218858 5.195272 4.146420 8.838267 7.101101 0.000000 3.490002 4.719889 3.453230 3.835558 2.563117 3.017297 1.546088 4.625252 3.358880 4.640612 0.000000 4.178097 5.318039 4.335914 4.471479 3.013816 3.194346 2.084004 4.233096 2.429400 5.342821 0.983179 0.000000 3.387830 3.675194 4.641867 3.376024 2.536411 1.504068 3.025549 3.499550 3.890626 6.672259 4.067233 3.965630 0.000000 3.341884 3.404329 4.703211 3.121060 2.920553 1.991579 3.575875 3.841558 4.852778 7.015372 4.732951 4.763312 0.982358 0.000000 3.936009 5.134755 3.566164 4.462633 3.130654 3.766601 2.148339 5.578512 3.927094 4.108889 0.990058 1.611780 4.940300 5.601451 0.000000 3.861179 4.385641 5.021071 3.584959 2.999354 2.054470 3.213295 2.525424 3.519664 7.175532 3.923597 3.705447 0.977221 1.567954 4.873801 0.000000 5.349184 6.324636 5.828123 5.466830 4.032301 3.752606 3.370587 3.460972 0.961625 6.896314 2.712445 1.769871 3.866863 4.773920 3.353533 3.372825 0.000000 5.180710 6.132450 5.824472 5.076665 3.974378 3.517003 3.444971 2.492380 1.555583 7.322773 3.013055 2.238648 3.351827 4.185644 3.833284 2.676703 0.977915 0.000000 4.807057 5.684449 5.679171 4.245144 3.998473 3.352482 3.756405 0.962094 3.285258 7.899240 3.750723 3.381492 2.788236 3.270814 4.720963 1.842174 2.780941 1.836861 0.000000 4.301635 5.323140 5.039490 3.608607 3.701629 3.261426 3.376684 1.579971 3.754444 7.440648 3.292022 3.150196 3.073402 3.444456 4.248645 2.265693 3.065957 2.272998 0.998542 0.000000 3.871914 4.475799 2.766001 4.997206 3.946412 4.966382 3.713727 8.317162 6.793199 0.961576 4.021160 4.810476 6.468182 6.820413 3.445563 6.863424 6.468954 6.869322 7.400715 6.859601 0.000000 2.968676 3.599234 1.812006 4.080539 3.276122 4.308399 3.178093 7.728718 6.607816 1.547238 3.738802 4.597711 5.807647 6.065966 3.378403 6.221119 6.242286 6.512831 6.827429 6.252210 0.972014 0.000000 3.426401 3.140141 4.760659 2.855422 3.783173 3.196955 4.561536 4.924134 6.554907 7.466780 5.808921 6.071433 2.747229 1.800296 6.616896 3.174450 6.355272 5.730091 4.511281 4.417333 7.263517 6.378239 0.000000 2.724675 2.636270 3.973000 1.964432 3.357264 2.993429 4.080153 4.931235 6.526141 6.874697 5.294666 5.688303 2.960567 2.182545 6.055361 3.320637 6.210766 5.633021 4.447946 4.145053 6.594902 5.677280 0.969803 0.000000 3.610038 2.944548 4.913070 3.316640 4.084141 3.591544 4.980084 5.832061 7.138846 7.422718 6.352941 6.657338 3.282205 2.370952 7.090464 3.891827 7.012249 6.459827 5.376151 5.299309 7.328682 6.445724 0.963139 1.529777 0.000000 3.647015 4.881767 4.011749 2.858669 3.473350 3.483893 3.020153 3.175506 4.690964 6.600764 2.807247 3.139808 3.911957 4.146472 3.597872 3.407313 3.871101 3.396386 2.647541 1.663188 5.889978 5.250994 4.689417 4.086879 5.494543 0.000000 3.492513 4.817648 3.641835 3.077960 3.121395 3.329928 2.434110 3.670821 4.255455 5.878743 1.903293 2.346644 4.036724 4.435447 2.637674 3.632533 3.413633 3.179283 2.988538 2.132091 5.146206 4.608233 5.161111 4.544472 5.883861 0.975513 0.000000 2.927713 4.108460 3.371679 1.953344 3.100493 3.178005 2.886608 3.692682 5.225673 6.257646 3.114372 3.619694 3.717323 3.767422 3.864793 3.407440 4.494778 4.023094 3.130092 2.214636 5.585726 4.834136 4.015523 3.300453 4.766204 0.969193 1.535507 0.000000 4.868072 5.925516 4.090072 5.625570 4.285831 5.096760 3.466804 7.265810 5.252513 3.372740 2.670706 3.191720 6.406443 7.037235 1.690526 6.462787 4.809721 5.425071 6.410600 5.923812 2.718171 3.119850 7.941827 7.327680 8.293997 5.113919 4.156639 5.280650 0.000000 5.533967 6.639966 4.625272 6.174609 5.094698 5.915046 4.252129 7.784514 5.951275 3.904129 3.310154 3.837639 7.211193 7.814932 2.344355 7.202903 5.431441 6.034338 6.981734 6.422713 3.173990 3.631486 8.643013 7.972670 9.024972 5.471488 4.527384 5.682178 0.961425 0.000000 4.449754 5.383160 3.527150 5.363211 4.063835 4.984834 3.421164 7.658161 5.778962 2.417980 3.051104 3.715810 6.400801 6.945678 2.190269 6.588838 5.387886 5.933926 6.766278 6.252872 1.746283 2.261850 7.704727 7.064277 7.957988 5.361975 4.459412 5.351132 0.983382 1.558551 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:-.1308,-1.6968,.0936;.2293,-2.803,-.6409;-1.424,-1.7697,.6185;.8044,-1.5032,1.1576;-.086,-.4846,-.8078;.872,-.2194,-1.0961;-.5654,.3405,-.4467;3.3091,2.7046,.7738;.6058,3.5931,-1.9432;-4.1195,-1.6559,-1.2051;-1.149,1.6409,.1524;-.7682,2.4111,-.3255;2.3046,.1381,-1.3828;2.8196,-.6344,-1.0617;-2.1375,1.6891,.1235;2.576,.8971,-.8304;.447,3.5077,-.9986;1.2954,3.2359,-.5953;2.5382,2.2915,.3729;1.9889,1.9052,1.1119;-3.9423,-1.2032,-.3755;-3.092,-1.5468,-.0535;3.2586,-2.1298,-.1606;2.5277,-2.1552,.4762;3.1703,-2.9455,-.6652;.8388,1.2006,2.0851;-.0129,1.4209,1.6634;.8802,.233,2.0495;-3.8094,1.4894,-.0276;-4.4167,1.7566,.6681;-3.9713,.5328,-.1881; 0.4934660 0.4091032 0.2692926 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= 1.37D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99178241228 -1012.99178241 1 1.009880370086e+03 -4.551618088544e+03 1.453863656216e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.70% of shell-pairs survive, threshold= 0.20 IRatSp=80. 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= 4.46D+01 1.24D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 3.17D+00 3.10D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.71D-02 2.49D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.25D-04 1.55D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.85D-07 3.31D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.66D-10 1.12D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.19D-13 3.36D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.08D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.475 -0.032 96.785 -0.946 0.432 81.808 113.570 -0.136 110.453 -1.265 1.771 104.112 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9471.400S Fri Sep 30 00:32:30 2022 -24.66258 -24.66095 -24.64761 -19.17574 -19.15620 -19.14548 -19.14519 -19.14476 -19.14263 -19.13935 -19.13770 -19.13635 -6.87810 -1.21616 -1.17561 -1.16793 -1.07686 -1.04989 -1.04142 -1.03826 -1.03518 -1.03022 -1.02399 -1.02085 -1.01523 -0.60339 -0.59805 -0.57772 -0.56883 -0.56346 -0.55717 -0.55539 -0.55375 -0.54941 -0.54751 -0.53264 -0.51631 -0.50653 -0.46566 -0.45268 -0.44238 -0.43798 -0.42922 -0.42355 -0.41724 -0.41300 -0.41045 -0.40083 -0.39481 -0.39075 -0.38615 -0.38186 -0.37166 -0.35508 -0.35000 -0.34354 -0.34252 -0.33994 -0.33444 -0.33339 -0.33266 -0.01691 0.00027 0.00878 0.02927 0.03148 0.04339 0.05865 0.06983 0.07877 0.09162 0.09871 0.10216 0.11222 0.12052 0.12424 0.12973 0.13096 0.13755 0.14189 0.14672 0.15157 0.15875 0.16139 0.16896 0.17683 0.18048 0.18415 0.19211 0.19555 0.20160 0.20401 0.21013 0.21454 0.21578 0.22236 0.22581 0.23859 0.24012 0.24629 0.24898 0.25318 0.25546 0.25870 0.26271 0.26439 0.26852 0.27350 0.27822 0.28442 0.29035 0.29615 0.29905 0.30457 0.30546 0.31761 0.32069 0.32784 0.34029 0.35308 0.36955 0.37591 0.38048 0.39434 0.40396 0.41571 0.41856 0.42711 0.44986 0.45818 0.47352 0.48149 0.48798 0.49226 0.49524 0.50310 0.50965 0.52001 0.53598 0.54149 0.54838 0.55792 0.56481 0.57333 0.57735 0.59083 0.59447 0.60226 0.61605 0.62593 0.63727 0.65245 0.65347 0.66242 0.70305 0.70671 0.78597 0.91020 0.92219 0.93198 0.94051 0.94465 0.95005 0.96025 0.96494 0.97682 0.98864 1.00047 1.01628 1.01896 1.02710 1.03195 1.03954 1.04822 1.05450 1.06316 1.06791 1.07334 1.08380 1.08774 1.09875 1.10097 1.12453 1.14955 1.16507 1.18167 1.21757 1.23147 1.25261 1.26543 1.26704 1.27233 1.28577 1.29081 1.30528 1.30784 1.31524 1.33632 1.33997 1.34177 1.35063 1.35417 1.37517 1.38059 1.39832 1.40248 1.40827 1.41313 1.41858 1.42829 1.43715 1.44462 1.44987 1.46497 1.47481 1.48305 1.48530 1.50278 1.52390 1.53244 1.54698 1.55319 1.56308 1.57623 1.58959 1.60795 1.61364 1.64091 1.64201 1.67184 1.68445 1.69093 1.72402 1.73220 1.73720 1.73919 1.74065 1.76410 1.78082 1.81097 1.85311 1.91447 1.96174 1.99691 2.00048 2.00725 2.01446 2.01756 2.03784 2.06205 2.11273 2.17034 2.18533 2.19190 2.22692 2.24716 2.25210 2.28133 2.30237 2.30919 2.32159 2.34026 2.35671 2.36777 2.38872 2.41532 2.43065 2.46715 2.47807 2.49953 2.50849 2.54619 2.63099 2.64910 2.65620 2.66821 2.68409 2.69811 2.72971 2.74202 2.77621 2.79366 2.82940 2.83994 2.91297 3.05210 3.08209 3.08827 3.09714 3.09957 3.10688 3.11205 3.13023 3.13650 3.14267 3.15070 3.16986 3.17019 3.18398 3.19623 3.21879 3.23981 3.27946 3.28872 3.29189 3.29520 3.30163 3.30233 3.32366 3.32723 3.33724 3.44732 3.63895 3.65586 3.66787 3.68886 3.69642 3.71060 3.73472 3.73902 3.76982 3.78780 3.79661 3.80485 3.81442 3.83333 3.83698 3.87039 3.87575 3.87911 3.88406 3.88826 3.90006 3.91112 3.91775 3.92282 3.95033 3.96726 3.97967 4.07647 4.23596 4.25993 4.38911 4.63424 4.66185 4.96053 4.96900 4.97828 4.98337 4.99863 5.00675 5.05231 5.05492 5.10527 5.34462 5.35987 5.36756 5.37272 5.38429 5.39515 5.42509 5.46113 5.54705 5.60661 5.61893 5.63282 5.63660 5.65101 5.65331 5.68598 5.70547 5.77445 6.32275 6.33611 6.39891 6.41189 6.42888 6.45498 6.51321 6.60838 6.69230 14.55869 49.85983 49.86227 49.86590 49.89072 49.89377 49.89917 49.92324 49.94805 49.97182 66.82922 66.83587 66.85240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.929857 -0.351281 -0.387394 -0.405738 -0.841298 0.504785 0.527398 0.309972 0.266392 0.274616 -0.930798 0.434983 -0.717246 0.391055 0.508313 0.373477 -0.622762 0.356062 -0.731847 0.374552 -0.611155 0.306047 -0.559042 0.285931 0.264472 -0.503673 0.296146 0.255917 -0.682098 0.277181 0.407176 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.929857 -0.351281 -0.387394 -0.405738 0.190885 0.012499 0.047286 -0.000309 -0.047323 -0.030491 -0.008640 0.048391 0.002259 -0.00000 1.58569018e-01 8.46143336e-01 -5.29624791e-01 1.01475457e+02 -3.22493819e-02 9.67848475e+01 -9.46156704e-01 4.31922666e-01 8.18083319e+01 -2.7441 -0.0014 -0.0005 0.0004 2.0126 3.2411 24.8304 28.2130 38.1090 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 24.8216 28.2097 38.1071 47.9135 51.2011 55.3231 65.1480 80.7800 90.1242 97.7543 107.8795 130.1595 145.0347 169.3088 179.6582 190.2379 200.2007 210.9524 216.5901 224.1931 243.7813 250.8493 255.9730 275.4084 284.3405 291.2948 302.0406 319.2624 344.2740 353.2218 362.7922 379.5718 403.5088 432.4082 455.2907 468.0036 493.5998 498.0914 513.1155 519.8826 565.6807 575.2674 588.8903 651.6965 684.9560 725.6794 738.9730 761.4750 846.3784 865.2681 876.5625 890.5142 924.8290 944.3360 1028.4929 1047.2623 1085.2686 1115.1962 1190.9032 1369.1233 1631.3529 1638.6118 1645.3346 1647.9558 1659.3446 1675.2001 1695.2552 1709.1261 1804.4427 2521.5193 2794.2422 3165.4050 3319.4336 3455.5922 3474.2200 3484.9488 3557.1279 3600.5833 3627.8535 3693.4067 3733.1599 3763.0890 3874.4963 3876.9551 3885.4294 3885.6361 3891.0304 6.1358 5.4347 4.9826 4.8089 7.7740 6.0789 6.0106 6.9519 7.0986 7.5826 8.1486 4.0374 7.2949 6.2776 4.7833 5.2843 1.1244 4.6845 1.5086 3.7066 5.5685 1.8659 2.0252 6.6537 3.8485 1.4003 4.5971 4.1962 1.1927 2.1514 1.3416 1.5037 4.8201 1.1301 1.1560 1.0998 4.9380 1.4964 2.1662 6.6999 1.0679 1.2060 1.0758 1.0633 1.0838 1.0694 9.5411 1.0571 1.0771 1.0727 1.0791 1.0745 4.7461 1.1493 6.1936 1.0423 1.0532 3.2275 1.3109 1.2151 1.0823 1.0777 1.0815 1.0740 1.0724 1.0673 1.0674 1.0668 1.0587 1.1101 1.0637 1.0680 1.0663 1.0627 1.0705 1.0595 1.0656 1.0671 1.0572 1.0557 1.0545 1.0694 1.0736 1.0661 1.0692 1.0675 1.0721 0.0022 0.0025 0.0043 0.0065 0.0120 0.0110 0.0150 0.0267 0.0340 0.0427 0.0559 0.0403 0.0904 0.1060 0.0910 0.1127 0.0266 0.1228 0.0417 0.1098 0.1950 0.0692 0.0782 0.2973 0.1833 0.0700 0.2471 0.2520 0.0833 0.1581 0.1040 0.1276 0.4624 0.1245 0.1412 0.1419 0.7088 0.2187 0.3360 1.0669 0.2013 0.2351 0.2198 0.2661 0.2996 0.3318 3.0698 0.3611 0.4546 0.4732 0.4885 0.5020 2.3917 0.6039 3.8601 0.6735 0.7308 2.3649 1.0954 1.3420 1.6971 1.7049 1.7250 1.7186 1.7397 1.7647 1.8074 1.8360 2.0310 4.1586 4.8932 6.3047 6.9227 7.4768 7.6130 7.5813 7.9442 8.1507 8.1977 8.4853 8.6590 8.9223 9.4959 9.4413 9.5097 9.4964 9.5633 0.9828 1.3109 1.2223 11.0120 2.2755 0.9200 0.9957 1.1882 1.9042 1.0590 0.1596 14.4471 3.9806 2.0477 44.4109 2.7234 101.3980 51.5202 70.3832 29.6273 8.4544 27.3249 122.5536 28.7866 6.5991 139.7699 35.5463 32.7285 10.4755 20.5789 40.4980 54.2290 62.6505 50.2010 30.5938 54.0083 2.6735 60.6514 23.1671 24.0373 32.8144 241.4901 190.6044 67.3414 210.5811 258.1369 6.4516 184.0349 48.6721 178.5797 228.8863 74.1329 297.5162 109.6732 377.8817 51.3907 41.6987 235.2769 426.8757 72.7092 41.4754 83.5425 48.9767 63.4992 115.3044 5.2615 9.8921 39.0573 95.6813 2337.9521 1401.3457 1069.4778 1141.6295 908.8271 771.4757 547.3468 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF47 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 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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:-.1308,-1.6968,.0936;.2293,-2.803,-.6409;-1.424,-1.7697,.6185;.8044,-1.5032,1.1576;-.086,-.4846,-.8078;.872,-.2194,-1.0961;-.5654,.3405,-.4467;3.3091,2.7046,.7738;.6058,3.5931,-1.9432;-4.1195,-1.6559,-1.2051;-1.149,1.6409,.1524;-.7682,2.4111,-.3255;2.3046,.1381,-1.3828;2.8196,-.6344,-1.0617;-2.1375,1.6891,.1235;2.576,.8971,-.8304;.447,3.5077,-.9986;1.2954,3.2359,-.5953;2.5382,2.2915,.3729;1.9889,1.9052,1.1119;-3.9423,-1.2032,-.3755;-3.092,-1.5468,-.0535;3.2586,-2.1298,-.1606;2.5277,-2.1552,.4762;3.1703,-2.9455,-.6652;.8388,1.2006,2.0851;-.0129,1.4209,1.6634;.8802,.233,2.0495;-3.8094,1.4894,-.0276;-4.4167,1.7566,.6681;-3.9713,.5328,-.1881; 0.4934660 0.4091032 0.2692926 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= 1.37D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99178241229 -1012.99178241226 0.000000000034 -1012.99178241 2 1.009880371867e+03 -4.551618091603e+03 1.453863657494e+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. PT151.500S Fri Sep 30 00:32:49 2022 -24.66258 -24.66095 -24.64761 -19.17574 -19.15620 -19.14548 -19.14519 -19.14476 -19.14263 -19.13935 -19.13770 -19.13635 -6.87810 -1.21616 -1.17561 -1.16793 -1.07686 -1.04989 -1.04142 -1.03826 -1.03518 -1.03022 -1.02399 -1.02085 -1.01523 -0.60339 -0.59805 -0.57772 -0.56883 -0.56346 -0.55717 -0.55539 -0.55375 -0.54941 -0.54751 -0.53264 -0.51631 -0.50653 -0.46566 -0.45268 -0.44238 -0.43798 -0.42922 -0.42355 -0.41724 -0.41300 -0.41044 -0.40083 -0.39481 -0.39075 -0.38615 -0.38186 -0.37166 -0.35508 -0.35000 -0.34354 -0.34252 -0.33994 -0.33444 -0.33339 -0.33266 -0.01691 0.00027 0.00878 0.02927 0.03148 0.04339 0.05865 0.06983 0.07877 0.09162 0.09871 0.10216 0.11222 0.12052 0.12424 0.12973 0.13096 0.13755 0.14189 0.14672 0.15157 0.15875 0.16139 0.16896 0.17683 0.18048 0.18415 0.19211 0.19555 0.20160 0.20401 0.21013 0.21454 0.21578 0.22236 0.22581 0.23859 0.24012 0.24629 0.24898 0.25318 0.25546 0.25870 0.26271 0.26439 0.26852 0.27350 0.27822 0.28442 0.29035 0.29615 0.29905 0.30457 0.30546 0.31761 0.32069 0.32784 0.34029 0.35308 0.36955 0.37591 0.38048 0.39434 0.40396 0.41570 0.41856 0.42711 0.44986 0.45818 0.47352 0.48149 0.48798 0.49226 0.49524 0.50310 0.50965 0.52001 0.53598 0.54149 0.54838 0.55792 0.56481 0.57333 0.57735 0.59083 0.59447 0.60226 0.61605 0.62593 0.63727 0.65245 0.65347 0.66242 0.70305 0.70671 0.78597 0.91020 0.92219 0.93198 0.94051 0.94465 0.95005 0.96025 0.96494 0.97682 0.98864 1.00047 1.01628 1.01896 1.02710 1.03195 1.03954 1.04822 1.05450 1.06316 1.06791 1.07334 1.08380 1.08774 1.09875 1.10097 1.12453 1.14955 1.16507 1.18167 1.21757 1.23147 1.25261 1.26543 1.26704 1.27233 1.28577 1.29081 1.30528 1.30784 1.31524 1.33632 1.33997 1.34177 1.35063 1.35417 1.37517 1.38059 1.39832 1.40248 1.40827 1.41313 1.41858 1.42829 1.43715 1.44462 1.44987 1.46497 1.47481 1.48305 1.48530 1.50278 1.52390 1.53244 1.54698 1.55319 1.56308 1.57623 1.58959 1.60795 1.61364 1.64091 1.64201 1.67184 1.68445 1.69093 1.72402 1.73220 1.73720 1.73919 1.74065 1.76410 1.78082 1.81097 1.85311 1.91447 1.96174 1.99691 2.00048 2.00725 2.01446 2.01756 2.03784 2.06205 2.11273 2.17034 2.18533 2.19190 2.22692 2.24716 2.25210 2.28133 2.30237 2.30919 2.32159 2.34026 2.35671 2.36777 2.38872 2.41532 2.43065 2.46715 2.47807 2.49953 2.50849 2.54619 2.63099 2.64910 2.65620 2.66821 2.68409 2.69811 2.72971 2.74202 2.77621 2.79366 2.82940 2.83994 2.91297 3.05210 3.08209 3.08827 3.09714 3.09957 3.10688 3.11205 3.13023 3.13650 3.14267 3.15070 3.16986 3.17019 3.18398 3.19623 3.21879 3.23981 3.27946 3.28872 3.29189 3.29520 3.30163 3.30233 3.32366 3.32723 3.33724 3.44732 3.63895 3.65586 3.66787 3.68886 3.69642 3.71060 3.73472 3.73902 3.76982 3.78780 3.79661 3.80485 3.81442 3.83333 3.83698 3.87039 3.87575 3.87911 3.88406 3.88826 3.90006 3.91112 3.91775 3.92282 3.95033 3.96726 3.97967 4.07647 4.23596 4.25993 4.38911 4.63424 4.66185 4.96053 4.96900 4.97828 4.98337 4.99863 5.00675 5.05231 5.05492 5.10526 5.34462 5.35987 5.36756 5.37272 5.38429 5.39515 5.42509 5.46113 5.54705 5.60661 5.61893 5.63282 5.63660 5.65101 5.65331 5.68598 5.70547 5.77445 6.32275 6.33611 6.39891 6.41189 6.42888 6.45498 6.51321 6.60838 6.69230 14.55869 49.85983 49.86227 49.86590 49.89072 49.89377 49.89917 49.92324 49.94805 49.97182 66.82922 66.83587 66.85240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.929856 -0.351281 -0.387394 -0.405738 -0.841299 0.504785 0.527398 0.309972 0.266391 0.274616 -0.930798 0.434983 -0.717246 0.391055 0.508313 0.373477 -0.622761 0.356061 -0.731848 0.374552 -0.611154 0.306047 -0.559043 0.285931 0.264472 -0.503672 0.296146 0.255917 -0.682097 0.277181 0.407176 -0.00000 0.4030 2.1507 -1.3462 2.5691 -69.0420 -79.4572 -82.3996 4.6424 1.2872 1.9289 7.9242 -2.4909 -5.4334 4.6424 1.2872 1.9289 -27.8068 -14.5682 -15.6101 32.9104 23.3668 7.0564 -12.3303 4.1298 -17.0215 -13.9027 -2210.2036 -1852.9667 -510.1741 79.4976 9.9063 16.2445 -11.8221 9.7401 -52.4765 -530.3683 -429.2273 -324.5565 155.8138 -21.1148 12.6153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-025 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9917824 RMSD=7.828e-09 Dipole=0.0954788,1.0062198,-0.0030857 Quadrupole=4.1898135,-1.9954062,-2.1944073,-4.4797445,2.0631296,-2.1479459 PG=C01 [X(B1F3H18O9)] 0 -0.2170387763 -1.4111020428 0.8418542821 0 -0.6831092116 -1.8500160887 2.0597189477 0 0.9437965688 -2.0639108028 0.4181343964 0 -1.2384616058 -1.5670449583 -0.1462770065 0 0.1172050277 0.0583767175 0.9552472556 0 -0.7145687098 0.6633553182 1.0712638491 0 0.6961473829 0.4293797344 0.2014372136 0 -2.7535704002 2.7059832734 -2.036165704 0 0.4406430272 4.15960595 -0.2575308479 0 3.8428540858 -1.7038351602 1.8568610478 0 1.4378168554 1.0414796104 -1.009202629 0 1.2951043589 2.0142414563 -1.0120436465 0 -1.9872497292 1.4616427585 1.1436481605 0 -2.6895510161 0.7913422586 1.2936415527 0 2.4089049973 0.8492942853 -1.0255486357 0 -2.1765414704 1.8672656244 0.2749715065 0 0.4392792997 3.5634374662 -1.0120525947 0 -0.4962003793 3.3444732707 -1.1943993892 0 -2.0325117786 2.3813924014 -1.488132483 0 -1.6868544418 1.5469037409 -1.9138497313 0 3.6421515518 -1.7157204722 0.9165391401 0 2.7020966737 -1.9511802156 0.841263644 0 -3.5496514482 -0.789542583 1.339430579 0 -2.939956055 -1.3208087472 0.8041315919 0 -3.5561266546 -1.2205333938 2.2007331157 0 -0.8582113316 0.1809260573 -2.3760741788 0 0.0726238448 0.3662283236 -2.1506090958 0 -1.0895570793 -0.583919748 -1.8275992808 0 4.0091904788 0.3461739284 -0.8161836809 0 4.5500078779 0.05535771 -1.5559676117 0 3.9952801321 -0.3959956011 -0.1711796577 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.217,-1.4111,.8419;-.6831,-1.85,2.0597;.9438,-2.0639,.4181;-1.2385,-1.567,-.1463;.1172,.0584,.9552;-.7146,.6634,1.0713;.6961,.4294,.2014;-2.7536,2.706,-2.0362;.4406,4.1596,-.2575;3.8429,-1.7038,1.8569;1.4378,1.0415,-1.0092;1.2951,2.0142,-1.012;-1.9872,1.4616,1.1436;-2.6896,.7913,1.2936;2.4089,.8493,-1.0255;-2.1765,1.8673,.275;.4393,3.5634,-1.0121;-.4962,3.3445,-1.1944;-2.0325,2.3814,-1.4881;-1.6869,1.5469,-1.9139;3.6422,-1.7157,.9165;2.7021,-1.9512,.8413;-3.5497,-.7895,1.3394;-2.94,-1.3208,.8041;-3.5561,-1.2205,2.2007;-.8582,.1809,-2.3761;.0726,.3662,-2.1506;-1.0896,-.5839,-1.8276;4.0092,.3462,-.8162;4.55,.0554,-1.556;3.9953,-.396,-.1712; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF47 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1074.9152707930 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) -0.0329909631 0.000000 1.375886 0.000000 1.397582 2.321072 0.000000 1.429694 2.292358 2.308178 0.000000 1.511273 2.345703 2.340053 2.386039 0.000000 2.145586 2.700939 3.258026 2.594524 1.035039 0.000000 2.152073 3.248262 2.514913 2.801665 1.020317 1.673757 0.000000 5.627378 6.466855 6.515060 4.911823 4.919321 4.240988 4.700037 0.000000 5.716116 6.538197 6.280274 5.968777 4.289000 3.914585 3.767031 3.934407 0.000000 4.195076 4.532865 3.256397 5.463611 4.218858 5.195272 4.146420 8.838267 7.101101 0.000000 3.490002 4.719889 3.453230 3.835558 2.563117 3.017297 1.546088 4.625252 3.358880 4.640612 0.000000 4.178097 5.318039 4.335914 4.471479 3.013816 3.194346 2.084004 4.233096 2.429400 5.342821 0.983179 0.000000 3.387830 3.675194 4.641867 3.376024 2.536411 1.504068 3.025549 3.499550 3.890626 6.672259 4.067233 3.965630 0.000000 3.341884 3.404329 4.703211 3.121060 2.920553 1.991579 3.575875 3.841558 4.852778 7.015372 4.732951 4.763312 0.982358 0.000000 3.936009 5.134755 3.566164 4.462633 3.130654 3.766601 2.148339 5.578512 3.927094 4.108889 0.990058 1.611780 4.940300 5.601451 0.000000 3.861179 4.385641 5.021071 3.584959 2.999354 2.054470 3.213295 2.525424 3.519664 7.175532 3.923597 3.705447 0.977221 1.567954 4.873801 0.000000 5.349184 6.324636 5.828123 5.466830 4.032301 3.752606 3.370587 3.460972 0.961625 6.896314 2.712445 1.769871 3.866863 4.773920 3.353533 3.372825 0.000000 5.180710 6.132450 5.824472 5.076665 3.974378 3.517003 3.444971 2.492380 1.555583 7.322773 3.013055 2.238648 3.351827 4.185644 3.833284 2.676703 0.977915 0.000000 4.807057 5.684449 5.679171 4.245144 3.998473 3.352482 3.756405 0.962094 3.285258 7.899240 3.750723 3.381492 2.788236 3.270814 4.720963 1.842174 2.780941 1.836861 0.000000 4.301635 5.323140 5.039490 3.608607 3.701629 3.261426 3.376684 1.579971 3.754444 7.440648 3.292022 3.150196 3.073402 3.444456 4.248645 2.265693 3.065957 2.272998 0.998542 0.000000 3.871914 4.475799 2.766001 4.997206 3.946412 4.966382 3.713727 8.317162 6.793199 0.961576 4.021160 4.810476 6.468182 6.820413 3.445563 6.863424 6.468954 6.869322 7.400715 6.859601 0.000000 2.968676 3.599234 1.812006 4.080539 3.276122 4.308399 3.178093 7.728718 6.607816 1.547238 3.738802 4.597711 5.807647 6.065966 3.378403 6.221119 6.242286 6.512831 6.827429 6.252210 0.972014 0.000000 3.426401 3.140141 4.760659 2.855422 3.783173 3.196955 4.561536 4.924134 6.554907 7.466780 5.808921 6.071433 2.747229 1.800296 6.616896 3.174450 6.355272 5.730091 4.511281 4.417333 7.263517 6.378239 0.000000 2.724675 2.636270 3.973000 1.964432 3.357264 2.993429 4.080153 4.931235 6.526141 6.874697 5.294666 5.688303 2.960567 2.182545 6.055361 3.320637 6.210766 5.633021 4.447946 4.145053 6.594902 5.677280 0.969803 0.000000 3.610038 2.944548 4.913070 3.316640 4.084141 3.591544 4.980084 5.832061 7.138846 7.422718 6.352941 6.657338 3.282205 2.370952 7.090464 3.891827 7.012249 6.459827 5.376151 5.299309 7.328682 6.445724 0.963139 1.529777 0.000000 3.647015 4.881767 4.011749 2.858669 3.473350 3.483893 3.020153 3.175506 4.690964 6.600764 2.807247 3.139808 3.911957 4.146472 3.597872 3.407313 3.871101 3.396386 2.647541 1.663188 5.889978 5.250994 4.689417 4.086879 5.494543 0.000000 3.492513 4.817648 3.641835 3.077960 3.121395 3.329928 2.434110 3.670821 4.255455 5.878743 1.903293 2.346644 4.036724 4.435447 2.637674 3.632533 3.413633 3.179283 2.988538 2.132091 5.146206 4.608233 5.161111 4.544472 5.883861 0.975513 0.000000 2.927713 4.108460 3.371679 1.953344 3.100493 3.178005 2.886608 3.692682 5.225673 6.257646 3.114372 3.619694 3.717323 3.767422 3.864793 3.407440 4.494778 4.023094 3.130092 2.214636 5.585726 4.834136 4.015523 3.300453 4.766204 0.969193 1.535507 0.000000 4.868072 5.925516 4.090072 5.625570 4.285831 5.096760 3.466804 7.265810 5.252513 3.372740 2.670706 3.191720 6.406443 7.037235 1.690526 6.462787 4.809721 5.425071 6.410600 5.923812 2.718171 3.119850 7.941827 7.327680 8.293997 5.113919 4.156639 5.280650 0.000000 5.533967 6.639966 4.625272 6.174609 5.094698 5.915046 4.252129 7.784514 5.951275 3.904129 3.310154 3.837639 7.211193 7.814932 2.344355 7.202903 5.431441 6.034338 6.981734 6.422713 3.173990 3.631486 8.643013 7.972670 9.024972 5.471488 4.527384 5.682178 0.961425 0.000000 4.449754 5.383160 3.527150 5.363211 4.063835 4.984834 3.421164 7.658161 5.778962 2.417980 3.051104 3.715810 6.400801 6.945678 2.190269 6.588838 5.387886 5.933926 6.766278 6.252872 1.746283 2.261850 7.704727 7.064277 7.957988 5.361975 4.459412 5.351132 0.983382 1.558551 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:-.1308,-1.6968,.0936;.2293,-2.803,-.6409;-1.424,-1.7697,.6185;.8044,-1.5032,1.1576;-.086,-.4846,-.8078;.872,-.2194,-1.0961;-.5654,.3405,-.4467;3.3091,2.7046,.7738;.6058,3.5931,-1.9432;-4.1195,-1.6559,-1.2051;-1.149,1.6409,.1524;-.7682,2.4111,-.3255;2.3046,.1381,-1.3828;2.8196,-.6344,-1.0617;-2.1375,1.6891,.1235;2.576,.8971,-.8304;.447,3.5077,-.9986;1.2954,3.2359,-.5953;2.5382,2.2915,.3729;1.9889,1.9052,1.1119;-3.9423,-1.2032,-.3755;-3.092,-1.5468,-.0535;3.2586,-2.1298,-.1606;2.5277,-2.1552,.4762;3.1703,-2.9455,-.6652;.8388,1.2006,2.0851;-.0129,1.4209,1.6634;.8802,.233,2.0495;-3.8094,1.4894,-.0276;-4.4167,1.7566,.6681;-3.9713,.5328,-.1881; 0.4934660 0.4091032 0.2692926 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= 1.37D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99178241229 -1012.99178241227 0.000000000025 -1012.99178241 2 1.009880371867e+03 -4.551618091603e+03 1.453863657494e+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 7.7757 159.45 0.0556 0.000 60 62 -0.38354 61 62 0.51955 61 63 0.13894 -1012.70602991 2 Singlet-A 7.8059 158.83 0.0259 0.000 59 62 0.50197 60 62 -0.33889 61 62 -0.29058 3 Singlet-A 7.8239 158.47 0.0350 0.000 57 62 0.19611 57 63 0.10196 58 62 0.10256 59 62 0.35499 59 63 -0.13416 60 62 0.36640 60 63 -0.15326 61 62 0.29986 4 Singlet-A 7.9161 156.62 0.0671 0.000 57 62 0.16003 58 62 0.48638 58 63 -0.35846 59 63 0.17596 60 63 0.11808 5 Singlet-A 7.9672 155.62 0.0480 0.000 57 62 0.52627 57 63 -0.11339 58 62 -0.11625 58 63 0.25976 59 62 -0.10535 59 63 0.11388 60 63 0.17751 61 63 0.10101 6 Singlet-A 8.0167 154.66 0.0654 0.000 56 62 0.60555 56 63 0.16441 56 64 -0.11703 60 64 -0.14607 61 64 0.13981 7 Singlet-A 8.1843 151.49 0.0148 0.000 54 62 -0.38896 54 63 -0.14424 54 64 -0.10196 55 62 0.51109 57 62 -0.10629 8 Singlet-A 8.2766 149.80 0.0692 0.000 54 62 0.49524 54 63 0.10338 54 64 0.10294 55 62 0.40955 56 64 0.10063 9 Singlet-A 8.3913 147.75 0.0051 0.000 57 62 -0.18678 58 62 -0.14517 59 62 0.25394 59 63 0.33384 60 62 0.21148 60 63 0.38151 61 63 0.16032 10 Singlet-A 8.4352 146.98 0.0046 0.000 56 62 0.27663 59 64 -0.15278 60 62 0.16460 60 63 -0.21215 60 64 0.26350 61 62 -0.16124 61 63 0.32225 61 64 -0.29189 11 Singlet-A 8.4946 145.96 0.0041 0.000 57 62 -0.18649 57 63 -0.11235 58 62 0.39702 58 63 0.34320 59 63 -0.21608 60 63 0.15048 61 63 0.27847 12 Singlet-A 8.5151 145.60 0.0022 0.000 55 62 0.14557 57 63 0.10243 58 62 -0.20850 58 63 -0.25892 59 63 -0.33953 61 63 0.40496 61 64 0.11734 13 Singlet-A 8.5873 144.38 0.0002 0.000 56 62 0.11564 56 63 -0.16216 59 63 -0.29867 59 64 -0.10761 60 63 0.38446 60 64 0.23001 61 63 -0.23746 61 64 -0.27408 14 Singlet-A 8.6824 142.80 0.0050 0.000 56 64 0.13749 57 63 -0.14662 59 64 -0.39116 60 64 0.19839 61 64 0.44679 15 Singlet-A 8.7165 142.24 0.0057 0.000 55 62 -0.10984 57 62 -0.11637 57 63 0.43143 57 64 0.18515 58 63 0.16602 59 63 0.10422 59 64 0.11800 60 64 0.24148 61 64 0.22900 16 Singlet-A 8.7444 141.79 0.0010 0.000 56 62 0.12507 56 63 -0.40170 56 64 0.42611 59 64 0.14530 60 64 -0.29349 17 Singlet-A 8.7668 141.42 0.0093 0.000 55 63 -0.19475 57 62 0.11739 57 63 0.38393 57 64 -0.15459 57 65 -0.12313 59 64 -0.29287 59 66 -0.11325 60 64 -0.24828 18 Singlet-A 8.8464 140.15 0.0039 0.000 53 62 0.53266 56 63 0.12373 56 64 0.20566 57 64 -0.10461 58 64 -0.11730 59 64 0.18648 19 Singlet-A 8.8565 139.99 0.0010 0.000 55 63 0.34177 56 63 0.38181 56 64 0.32962 57 63 0.16207 57 64 0.14301 59 64 -0.13967 20 Singlet-A 8.8778 139.66 0.0042 0.000 53 62 0.28810 55 63 -0.23978 57 62 -0.11763 57 64 0.30019 57 66 0.14219 58 64 0.16365 59 64 -0.15059 59 65 0.15779 59 67 -0.13245 60 64 -0.10333 60 65 0.13107 60 66 -0.13536 61 66 -0.11684 PT5920.300S Fri Sep 30 00:45:10 2022 -24.66258 -24.66095 -24.64761 -19.17574 -19.15620 -19.14548 -19.14519 -19.14476 -19.14263 -19.13935 -19.13770 -19.13635 -6.87810 -1.21616 -1.17561 -1.16793 -1.07686 -1.04989 -1.04142 -1.03826 -1.03518 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2.43065 2.46715 2.47807 2.49953 2.50849 2.54619 2.63099 2.64910 2.65620 2.66821 2.68409 2.69811 2.72971 2.74202 2.77621 2.79366 2.82940 2.83994 2.91297 3.05210 3.08209 3.08827 3.09714 3.09957 3.10688 3.11205 3.13023 3.13650 3.14267 3.15070 3.16986 3.17019 3.18398 3.19623 3.21879 3.23981 3.27946 3.28872 3.29189 3.29520 3.30163 3.30233 3.32366 3.32723 3.33724 3.44732 3.63895 3.65586 3.66787 3.68886 3.69642 3.71060 3.73472 3.73902 3.76982 3.78780 3.79661 3.80485 3.81442 3.83333 3.83698 3.87039 3.87575 3.87911 3.88406 3.88826 3.90006 3.91112 3.91775 3.92282 3.95033 3.96726 3.97967 4.07647 4.23596 4.25993 4.38911 4.63424 4.66185 4.96053 4.96900 4.97828 4.98337 4.99863 5.00675 5.05231 5.05492 5.10526 5.34462 5.35987 5.36756 5.37272 5.38429 5.39515 5.42509 5.46113 5.54705 5.60661 5.61893 5.63282 5.63660 5.65101 5.65331 5.68598 5.70547 5.77445 6.32275 6.33611 6.39891 6.41189 6.42888 6.45498 6.51321 6.60838 6.69230 14.55869 49.85983 49.86227 49.86590 49.89072 49.89377 49.89917 49.92324 49.94805 49.97182 66.82922 66.83587 66.85240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.929856 -0.351281 -0.387394 -0.405738 -0.841299 0.504785 0.527398 0.309972 0.266391 0.274616 -0.930798 0.434983 -0.717246 0.391055 0.508313 0.373477 -0.622761 0.356061 -0.731848 0.374552 -0.611154 0.306047 -0.559043 0.285931 0.264472 -0.503672 0.296146 0.255917 -0.682097 0.277181 0.407176 -0.00000 0.4030 2.1507 -1.3462 2.5691 -69.0420 -79.4572 -82.3996 4.6424 1.2872 1.9289 7.9242 -2.4909 -5.4334 4.6424 1.2872 1.9289 -27.8068 -14.5682 -15.6101 32.9104 23.3668 7.0564 -12.3303 4.1298 -17.0215 -13.9027 -2210.2036 -1852.9667 -510.1741 79.4976 9.9063 16.2445 -11.8221 9.7401 -52.4765 -530.3683 -429.2273 -324.5565 155.8138 -21.1148 12.6153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-025 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9917824 RMSD=7.828e-09 PG=C01 [X(B1F3H18O9)] 0 -0.2170387763 -1.4111020428 0.8418542821 0 -0.6831092116 -1.8500160887 2.0597189477 0 0.9437965688 -2.0639108028 0.4181343964 0 -1.2384616058 -1.5670449583 -0.1462770065 0 0.1172050277 0.0583767175 0.9552472556 0 -0.7145687098 0.6633553182 1.0712638491 0 0.6961473829 0.4293797344 0.2014372136 0 -2.7535704002 2.7059832734 -2.036165704 0 0.4406430272 4.15960595 -0.2575308479 0 3.8428540858 -1.7038351602 1.8568610478 0 1.4378168554 1.0414796104 -1.009202629 0 1.2951043589 2.0142414563 -1.0120436465 0 -1.9872497292 1.4616427585 1.1436481605 0 -2.6895510161 0.7913422586 1.2936415527 0 2.4089049973 0.8492942853 -1.0255486357 0 -2.1765414704 1.8672656244 0.2749715065 0 0.4392792997 3.5634374662 -1.0120525947 0 -0.4962003793 3.3444732707 -1.1943993892 0 -2.0325117786 2.3813924014 -1.488132483 0 -1.6868544418 1.5469037409 -1.9138497313 0 3.6421515518 -1.7157204722 0.9165391401 0 2.7020966737 -1.9511802156 0.841263644 0 -3.5496514482 -0.789542583 1.339430579 0 -2.939956055 -1.3208087472 0.8041315919 0 -3.5561266546 -1.2205333938 2.2007331157 0 -0.8582113316 0.1809260573 -2.3760741788 0 0.0726238448 0.3662283236 -2.1506090958 0 -1.0895570793 -0.583919748 -1.8275992808 0 4.0091904788 0.3461739284 -0.8161836809 0 4.5500078779 0.05535771 -1.5559676117 0 3.9952801321 -0.3959956011 -0.1711796577 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.217,-1.4111,.8419;-.6831,-1.85,2.0597;.9438,-2.0639,.4181;-1.2385,-1.567,-.1463;.1172,.0584,.9552;-.7146,.6634,1.0713;.6961,.4294,.2014;-2.7536,2.706,-2.0362;.4406,4.1596,-.2575;3.8429,-1.7038,1.8569;1.4378,1.0415,-1.0092;1.2951,2.0142,-1.012;-1.9872,1.4616,1.1436;-2.6896,.7913,1.2936;2.4089,.8493,-1.0255;-2.1765,1.8673,.275;.4393,3.5634,-1.0121;-.4962,3.3445,-1.1944;-2.0325,2.3814,-1.4881;-1.6869,1.5469,-1.9139;3.6422,-1.7157,.9165;2.7021,-1.9512,.8413;-3.5497,-.7895,1.3394;-2.94,-1.3208,.8041;-3.5561,-1.2205,2.2007;-.8582,.1809,-2.3761;.0726,.3662,-2.1506;-1.0896,-.5839,-1.8276;4.0092,.3462,-.8162;4.55,.0554,-1.556;3.9953,-.396,-.1712; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF47 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1074.9152707930 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) -0.0329909631 0.000000 1.375886 0.000000 1.397582 2.321072 0.000000 1.429694 2.292358 2.308178 0.000000 1.511273 2.345703 2.340053 2.386039 0.000000 2.145586 2.700939 3.258026 2.594524 1.035039 0.000000 2.152073 3.248262 2.514913 2.801665 1.020317 1.673757 0.000000 5.627378 6.466855 6.515060 4.911823 4.919321 4.240988 4.700037 0.000000 5.716116 6.538197 6.280274 5.968777 4.289000 3.914585 3.767031 3.934407 0.000000 4.195076 4.532865 3.256397 5.463611 4.218858 5.195272 4.146420 8.838267 7.101101 0.000000 3.490002 4.719889 3.453230 3.835558 2.563117 3.017297 1.546088 4.625252 3.358880 4.640612 0.000000 4.178097 5.318039 4.335914 4.471479 3.013816 3.194346 2.084004 4.233096 2.429400 5.342821 0.983179 0.000000 3.387830 3.675194 4.641867 3.376024 2.536411 1.504068 3.025549 3.499550 3.890626 6.672259 4.067233 3.965630 0.000000 3.341884 3.404329 4.703211 3.121060 2.920553 1.991579 3.575875 3.841558 4.852778 7.015372 4.732951 4.763312 0.982358 0.000000 3.936009 5.134755 3.566164 4.462633 3.130654 3.766601 2.148339 5.578512 3.927094 4.108889 0.990058 1.611780 4.940300 5.601451 0.000000 3.861179 4.385641 5.021071 3.584959 2.999354 2.054470 3.213295 2.525424 3.519664 7.175532 3.923597 3.705447 0.977221 1.567954 4.873801 0.000000 5.349184 6.324636 5.828123 5.466830 4.032301 3.752606 3.370587 3.460972 0.961625 6.896314 2.712445 1.769871 3.866863 4.773920 3.353533 3.372825 0.000000 5.180710 6.132450 5.824472 5.076665 3.974378 3.517003 3.444971 2.492380 1.555583 7.322773 3.013055 2.238648 3.351827 4.185644 3.833284 2.676703 0.977915 0.000000 4.807057 5.684449 5.679171 4.245144 3.998473 3.352482 3.756405 0.962094 3.285258 7.899240 3.750723 3.381492 2.788236 3.270814 4.720963 1.842174 2.780941 1.836861 0.000000 4.301635 5.323140 5.039490 3.608607 3.701629 3.261426 3.376684 1.579971 3.754444 7.440648 3.292022 3.150196 3.073402 3.444456 4.248645 2.265693 3.065957 2.272998 0.998542 0.000000 3.871914 4.475799 2.766001 4.997206 3.946412 4.966382 3.713727 8.317162 6.793199 0.961576 4.021160 4.810476 6.468182 6.820413 3.445563 6.863424 6.468954 6.869322 7.400715 6.859601 0.000000 2.968676 3.599234 1.812006 4.080539 3.276122 4.308399 3.178093 7.728718 6.607816 1.547238 3.738802 4.597711 5.807647 6.065966 3.378403 6.221119 6.242286 6.512831 6.827429 6.252210 0.972014 0.000000 3.426401 3.140141 4.760659 2.855422 3.783173 3.196955 4.561536 4.924134 6.554907 7.466780 5.808921 6.071433 2.747229 1.800296 6.616896 3.174450 6.355272 5.730091 4.511281 4.417333 7.263517 6.378239 0.000000 2.724675 2.636270 3.973000 1.964432 3.357264 2.993429 4.080153 4.931235 6.526141 6.874697 5.294666 5.688303 2.960567 2.182545 6.055361 3.320637 6.210766 5.633021 4.447946 4.145053 6.594902 5.677280 0.969803 0.000000 3.610038 2.944548 4.913070 3.316640 4.084141 3.591544 4.980084 5.832061 7.138846 7.422718 6.352941 6.657338 3.282205 2.370952 7.090464 3.891827 7.012249 6.459827 5.376151 5.299309 7.328682 6.445724 0.963139 1.529777 0.000000 3.647015 4.881767 4.011749 2.858669 3.473350 3.483893 3.020153 3.175506 4.690964 6.600764 2.807247 3.139808 3.911957 4.146472 3.597872 3.407313 3.871101 3.396386 2.647541 1.663188 5.889978 5.250994 4.689417 4.086879 5.494543 0.000000 3.492513 4.817648 3.641835 3.077960 3.121395 3.329928 2.434110 3.670821 4.255455 5.878743 1.903293 2.346644 4.036724 4.435447 2.637674 3.632533 3.413633 3.179283 2.988538 2.132091 5.146206 4.608233 5.161111 4.544472 5.883861 0.975513 0.000000 2.927713 4.108460 3.371679 1.953344 3.100493 3.178005 2.886608 3.692682 5.225673 6.257646 3.114372 3.619694 3.717323 3.767422 3.864793 3.407440 4.494778 4.023094 3.130092 2.214636 5.585726 4.834136 4.015523 3.300453 4.766204 0.969193 1.535507 0.000000 4.868072 5.925516 4.090072 5.625570 4.285831 5.096760 3.466804 7.265810 5.252513 3.372740 2.670706 3.191720 6.406443 7.037235 1.690526 6.462787 4.809721 5.425071 6.410600 5.923812 2.718171 3.119850 7.941827 7.327680 8.293997 5.113919 4.156639 5.280650 0.000000 5.533967 6.639966 4.625272 6.174609 5.094698 5.915046 4.252129 7.784514 5.951275 3.904129 3.310154 3.837639 7.211193 7.814932 2.344355 7.202903 5.431441 6.034338 6.981734 6.422713 3.173990 3.631486 8.643013 7.972670 9.024972 5.471488 4.527384 5.682178 0.961425 0.000000 4.449754 5.383160 3.527150 5.363211 4.063835 4.984834 3.421164 7.658161 5.778962 2.417980 3.051104 3.715810 6.400801 6.945678 2.190269 6.588838 5.387886 5.933926 6.766278 6.252872 1.746283 2.261850 7.704727 7.064277 7.957988 5.361975 4.459412 5.351132 0.983382 1.558551 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:-.1308,-1.6968,.0936;.2293,-2.803,-.6409;-1.424,-1.7697,.6185;.8044,-1.5032,1.1576;-.086,-.4846,-.8078;.872,-.2194,-1.0961;-.5654,.3405,-.4467;3.3091,2.7046,.7738;.6058,3.5931,-1.9432;-4.1195,-1.6559,-1.2051;-1.149,1.6409,.1524;-.7682,2.4111,-.3255;2.3046,.1381,-1.3828;2.8196,-.6344,-1.0617;-2.1375,1.6891,.1235;2.576,.8971,-.8304;.447,3.5077,-.9986;1.2954,3.2359,-.5953;2.5382,2.2915,.3729;1.9889,1.9052,1.1119;-3.9423,-1.2032,-.3755;-3.092,-1.5468,-.0535;3.2586,-2.1298,-.1606;2.5277,-2.1552,.4762;3.1703,-2.9455,-.6652;.8388,1.2006,2.0851;-.0129,1.4209,1.6634;.8802,.233,2.0495;-3.8094,1.4894,-.0276;-4.4167,1.7566,.6681;-3.9713,.5328,-.1881; 0.4934660 0.4091032 0.2692926 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= 2.91D-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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99902162658 -1013.04213296282 -0.043111336235 -1013.04235126068 -0.000218297856 -1013.04264502596 -0.000293765281 -1013.04266576553 -0.000020739576 -1013.04266706949 -0.000001303956 -1013.04266716582 -0.000000096328 -1013.04266718041 -0.000000014592 -1013.04266718073 -0.000000000317 -1013.04266718086 -0.000000000134 -1013.04266718 10 1.009736046104e+03 -4.551883575723e+03 1.454222582608e+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. PT3019.600S Fri Sep 30 00:51:28 2022 -24.65875 -24.65765 -24.64375 -19.17139 -19.15434 -19.14482 -19.14381 -19.14320 -19.14071 -19.13763 -19.13722 -19.13535 -6.86577 -1.21052 -1.17080 -1.16273 -1.07219 -1.04733 -1.03904 -1.03551 -1.03268 -1.02789 -1.02161 -1.01802 -1.01297 -0.59797 -0.59344 -0.57506 -0.56603 -0.56029 -0.55426 -0.55309 -0.55113 -0.54668 -0.54501 -0.52877 -0.51166 -0.50209 -0.46396 -0.45087 -0.44080 -0.43586 -0.42701 -0.42231 -0.41533 -0.41159 -0.40896 -0.39878 -0.39350 -0.38933 -0.38461 -0.37961 -0.36983 -0.35363 -0.34865 -0.34227 -0.34223 -0.33934 -0.33425 -0.33292 -0.33193 -0.01684 0.00042 0.00887 0.02836 0.03090 0.04285 0.05787 0.06909 0.07745 0.09073 0.09769 0.10097 0.11146 0.12018 0.12375 0.12794 0.12912 0.13675 0.14111 0.14528 0.15078 0.15671 0.15960 0.16687 0.17523 0.17720 0.18289 0.18789 0.19322 0.19799 0.20203 0.20677 0.21008 0.21171 0.21915 0.22077 0.23181 0.23748 0.24224 0.24433 0.24785 0.25077 0.25363 0.25783 0.26105 0.26449 0.26669 0.26907 0.28096 0.28242 0.28950 0.28998 0.29641 0.30160 0.30715 0.31050 0.31774 0.32902 0.34003 0.35685 0.36612 0.37226 0.37961 0.38649 0.39436 0.40185 0.40537 0.41936 0.43270 0.44113 0.44991 0.46043 0.46507 0.46661 0.47482 0.48015 0.48598 0.49401 0.49907 0.50797 0.51600 0.52080 0.52777 0.53208 0.54237 0.55037 0.55440 0.56063 0.56889 0.58270 0.58632 0.59178 0.60145 0.60475 0.61382 0.62586 0.62963 0.64048 0.65650 0.66597 0.67150 0.68316 0.69071 0.69687 0.70330 0.70924 0.71760 0.72072 0.72943 0.74610 0.74859 0.76599 0.77399 0.77978 0.78956 0.79550 0.81401 0.82256 0.82637 0.83085 0.83809 0.84177 0.85184 0.85850 0.86797 0.86970 0.88279 0.89004 0.90281 0.90904 0.91404 0.91541 0.92377 0.92880 0.94186 0.95168 0.95461 0.95773 0.97477 0.98209 0.98271 0.98507 0.99831 1.00361 1.00946 1.01419 1.02312 1.02569 1.03409 1.03924 1.04544 1.05121 1.05982 1.07362 1.07852 1.08271 1.09035 1.09869 1.10338 1.11016 1.11171 1.11756 1.13185 1.13350 1.14114 1.14437 1.15673 1.16464 1.16826 1.17661 1.18125 1.19478 1.20567 1.21415 1.22248 1.22896 1.23597 1.23967 1.25030 1.26231 1.26876 1.27575 1.28472 1.28927 1.29799 1.30241 1.31988 1.32100 1.33776 1.34273 1.34477 1.35420 1.36618 1.36799 1.38154 1.39051 1.39408 1.40030 1.40640 1.41691 1.42153 1.43670 1.44496 1.45109 1.46209 1.46741 1.48596 1.48882 1.48982 1.49900 1.51071 1.51756 1.52288 1.53303 1.53893 1.54793 1.55452 1.57180 1.57863 1.58602 1.59780 1.60070 1.61790 1.62672 1.64075 1.66300 1.66820 1.67262 1.68224 1.70062 1.72538 1.73427 1.74650 1.75342 1.77006 1.79005 1.79837 1.80291 1.81955 1.82471 1.84868 1.85879 1.87129 1.88751 1.92735 1.97483 1.97565 2.02722 2.03986 2.04778 2.09067 2.09555 2.09994 2.11786 2.14653 2.15097 2.16945 2.18943 2.19413 2.20896 2.23412 2.24566 2.27785 2.30445 2.32214 2.35466 2.38402 2.41334 2.51258 2.56757 2.60952 2.65455 2.68584 2.69330 2.70345 2.71733 2.73592 2.74707 2.75764 2.76074 2.78099 2.79859 2.81935 2.82548 2.84161 2.85608 2.86207 2.89226 2.95180 2.99230 3.00662 3.03347 3.07078 3.11749 3.13107 3.14244 3.15468 3.16027 3.17953 3.19619 3.21381 3.22439 3.24471 3.25792 3.26943 3.28786 3.29795 3.30545 3.32242 3.33772 3.35105 3.37006 3.37082 3.38176 3.38913 3.39578 3.40334 3.40723 3.41436 3.42910 3.43116 3.43597 3.45400 3.46108 3.46186 3.47076 3.48457 3.49025 3.50307 3.50648 3.50973 3.52348 3.52759 3.55258 3.57984 3.61660 3.62577 3.65930 3.67156 3.70254 3.72399 3.72997 3.76826 3.76890 3.81106 3.83744 3.88563 3.88959 3.95742 3.98817 4.00355 4.00675 4.02249 4.03891 4.09902 4.11918 4.12101 4.12772 4.14297 4.16148 4.16910 4.17158 4.18843 4.21419 4.22744 4.24376 4.26526 4.27945 4.28667 4.30307 4.31719 4.32593 4.34605 4.36825 4.38987 4.43173 4.47127 4.59317 4.61875 4.62026 4.62294 4.62598 4.65203 4.66370 4.67288 4.68967 4.69583 4.70640 4.71597 4.72294 4.73386 4.75226 4.78425 4.79289 4.80797 4.81681 4.81937 4.82977 4.83548 4.85180 4.85297 4.86036 4.87088 4.88545 4.93466 4.96266 4.96796 4.98906 4.99227 5.02853 5.04535 5.07853 5.08301 5.08728 5.09859 5.10606 5.10928 5.11399 5.12882 5.14772 5.16445 5.16860 5.17494 5.18123 5.18756 5.20615 5.21702 5.22944 5.25009 5.25324 5.25452 5.27206 5.28604 5.29859 5.29998 5.31430 5.31688 5.32586 5.33103 5.34471 5.36664 5.37193 5.37953 5.38945 5.39159 5.41615 5.42347 5.43079 5.43511 5.44662 5.45759 5.46803 5.47038 5.47790 5.48903 5.51146 5.53174 5.53467 5.55742 5.56088 5.57034 5.57418 5.58295 5.59235 5.59818 5.61405 5.63371 5.64734 5.65377 5.66197 5.69679 5.71028 5.72778 5.73691 5.74466 5.74697 5.75745 5.76524 5.77600 5.78709 5.80994 5.81591 5.85425 5.87818 5.90908 5.93540 6.09518 6.40557 6.47528 6.51013 6.55146 6.56911 6.61959 6.63811 6.64641 6.65181 6.67477 6.70053 6.71729 6.73241 6.75301 6.77582 6.79383 6.87656 6.89379 6.90266 6.90739 6.92735 6.94234 6.95971 6.97162 6.98668 6.98960 6.99556 7.00405 7.01304 7.01782 7.03223 7.03400 7.05129 7.06566 7.07633 7.12396 7.14425 7.15251 7.19243 7.23792 7.33824 7.38014 7.43449 7.46910 7.48058 7.65038 8.01826 8.05984 14.33948 14.35098 14.35495 14.36158 14.36576 14.37778 14.38744 14.39352 14.39435 14.40480 14.40828 14.41269 14.42126 14.43199 14.43273 14.43607 14.44366 14.44820 14.45214 14.45755 14.45874 14.47749 14.47955 14.49358 14.51671 14.52457 14.59799 14.65162 14.65321 14.65563 14.65692 14.66038 14.67653 14.70375 14.71770 14.78879 14.93634 15.01353 15.01997 15.04199 15.05493 15.05564 15.06891 15.07965 15.08093 16.03159 19.33151 19.36496 19.36695 19.37191 19.39040 19.39389 19.41153 19.44402 19.45545 19.46199 19.50527 19.57251 19.59126 19.62621 19.66074 49.98861 49.99368 50.00213 50.01056 50.02032 50.05118 50.05240 50.05623 50.11065 66.99420 67.06271 67.08906 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 1.162465 -0.365469 -0.401145 -0.484095 -1.046351 0.614526 0.576022 0.271275 0.226895 0.237381 -0.909266 0.429339 -0.777559 0.397539 0.513401 0.364179 -0.614012 0.371652 -0.721861 0.443239 -0.634471 0.377717 -0.566609 0.307813 0.239919 -0.559498 0.290166 0.265670 -0.689638 0.232035 0.448741 -0.00000 0.3792 2.2967 -1.2867 2.6598 -68.1588 -78.8750 -81.5758 4.2539 1.2733 1.8206 8.0444 -2.6718 -5.3726 4.2539 1.2733 1.8206 -27.1009 -11.3998 -14.9803 30.9681 22.5986 6.6748 -11.5735 4.2081 -16.4132 -12.8549 -2183.9613 -1840.7912 -503.8118 75.1389 9.7374 12.7122 -12.1249 9.9885 -50.4292 -529.9877 -427.5005 -323.5971 151.4358 -19.9084 12.3633 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-025 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0426672 RMSD=3.278e-09 Dipole=0.112815,1.0389454,-0.0537289 Quadrupole=4.3843375,-2.1157982,-2.2685393,-4.2923347,1.9304875,-1.9980675 PG=C01 [X(B1F3H18O9)] 0 -0.2170387763 -1.4111020428 0.8418542821 0 -0.6831092116 -1.8500160887 2.0597189477 0 0.9437965688 -2.0639108028 0.4181343964 0 -1.2384616058 -1.5670449583 -0.1462770065 0 0.1172050277 0.0583767175 0.9552472556 0 -0.7145687098 0.6633553182 1.0712638491 0 0.6961473829 0.4293797344 0.2014372136 0 -2.7535704002 2.7059832734 -2.036165704 0 0.4406430272 4.15960595 -0.2575308479 0 3.8428540858 -1.7038351602 1.8568610478 0 1.4378168554 1.0414796104 -1.009202629 0 1.2951043589 2.0142414563 -1.0120436465 0 -1.9872497292 1.4616427585 1.1436481605 0 -2.6895510161 0.7913422586 1.2936415527 0 2.4089049973 0.8492942853 -1.0255486357 0 -2.1765414704 1.8672656244 0.2749715065 0 0.4392792997 3.5634374662 -1.0120525947 0 -0.4962003793 3.3444732707 -1.1943993892 0 -2.0325117786 2.3813924014 -1.488132483 0 -1.6868544418 1.5469037409 -1.9138497313 0 3.6421515518 -1.7157204722 0.9165391401 0 2.7020966737 -1.9511802156 0.841263644 0 -3.5496514482 -0.789542583 1.339430579 0 -2.939956055 -1.3208087472 0.8041315919 0 -3.5561266546 -1.2205333938 2.2007331157 0 -0.8582113316 0.1809260573 -2.3760741788 0 0.0726238448 0.3662283236 -2.1506090958 0 -1.0895570793 -0.583919748 -1.8275992808 0 4.0091904788 0.3461739284 -0.8161836809 0 4.5500078779 0.05535771 -1.5559676117 0 3.9952801321 -0.3959956011 -0.1711796577