Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF91 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7353,1.8007,1.2032;1.2571,1.0294,1.6557;1.2465,2.1396,.3633;1.2088,-.6328,2.7957;.0987,1.6176,-2.6422;-.7043,1.5268,-2.1201;-1.2934,.6779,.2176;-.1406,1.3934,.8606;.3084,.7001,-2.9225;-2.1881,.9456,.4405;1.8979,-.1598,2.2609;2.1105,-.7754,1.553;-.1066,-1.4644,3.4011;-.6485,-1.0123,4.0502;-.6821,-1.6157,2.6335;1.8037,2.5657,-.919;2.6912,2.272,-1.1336;1.1987,2.237,-1.648;.5461,-1.0389,-3.1101;.5913,-1.2722,-2.1746;-.2959,-1.4035,-3.3943;-1.1896,-.7713,-.0282;-1.6198,-1.5001,1.1019;-1.9409,-1.1399,-1.1284;.1772,-1.0446,-.2461; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071836/Gau-13408.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071836/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF91/o #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 7H2O-BF3/ CONF91 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 19 12 14 15 23 17 18 20 21 23 24 25 1.0354 1.04 1.0249 1.4802 1.4616 0.9922 1.6699 0.9621 0.982 1.6069 1.5014 0.9602 1.4735 1.7652 0.9619 0.9588 0.9712 1.7996 0.9591 1.0028 0.9652 0.9605 1.4119 1.3823 1.4107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 9 9 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 110.3593 106.3069 106.2375 104.1795 105.7776 112.9929 118.8906 119.0822 112.2435 107.6178 107.9931 104.1907 117.117 104.9351 105.8837 117.3727 108.1884 107.1728 98.1275 106.7012 103.6547 110.648 110.8979 106.5306 109.5011 108.5932 110.6126 123.7526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 11 1 5 13 5 1 1 11 1 5 13 5 2 3 4 8 9 15 18 2 3 4 8 9 15 18 11 16 13 7 19 23 16 11 16 13 7 19 23 16 19 20 7 4 2 1 7 19 20 7 4 2 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.6232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.04 170.098 178.1498 170.8499 166.3703 171.5693 184.4125 173.9591 174.1124 188.8537 172.6588 181.6874 179.7436 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 2 2 12 12 8 8 8 10 10 10 4 14 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 14 15 14 15 23 24 25 23 24 25 22 22 15 15 15 122.9002 -21.9301 -121.8484 93.3213 -158.253 -47.4684 -44.6743 66.1104 -12.044 108.1673 -125.4387 -5.2274 23.4463 149.4765 -88.2026 37.8277 -58.211 47.3576 52.3009 157.8695 -56.6744 58.3857 -168.1611 -53.101 87.5979 -150.6838 -30.2591 -57.9659 63.7524 -175.8229 -6.8911 114.034 -72.1871 165.2763 44.4009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 809.5617240131 25 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= 326 RedAO= T EigKep= 1.63D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 79 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00120 0.00134 0.00278 0.00375 0.00506 0.00583 0.00852 0.00883 0.01082 0.01289 0.01466 0.01711 0.01888 0.01958 0.02209 0.02451 0.02539 0.02882 0.02993 0.03060 0.03586 0.03887 0.04543 0.04906 0.05271 0.05577 0.06266 0.06684 0.07213 0.07696 0.07860 0.08062 0.08562 0.09109 0.09393 0.09600 0.10380 0.10928 0.11323 0.12407 0.12439 0.13163 0.14809 0.15303 0.19341 0.20836 0.23996 0.27136 0.30727 0.36147 0.36841 0.39364 0.39997 0.41449 0.45772 0.46952 0.48194 0.50983 0.53175 0.54336 0.55080 0.55264 0.55380 0.55657 0.55895 0.56389 0.58464 2.69700 -2.07546078e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 1.97050 1.94199 1.92318 2.79430 2.86527 1.86204 3.31092 1.83396 1.85261 3.11804 2.95808 1.82005 2.79594 3.43942 1.83245 1.81638 1.83969 3.41200 1.81629 1.89039 1.83336 1.81962 2.67812 2.61555 2.71713 1.93026 1.83876 1.86005 1.80769 1.83620 2.01129 2.04031 2.02246 1.93135 1.90035 1.78252 1.80979 2.24997 1.81618 1.86786 2.16718 1.84254 1.89317 1.71749 1.98652 1.82690 1.92270 1.94978 1.84843 1.93227 1.89695 1.91120 2.27922 3.01596 3.02394 2.79218 3.08099 2.88658 2.84893 2.87476 3.24224 2.97857 3.04769 3.30340 2.97628 3.00694 3.17766 2.21073 -0.13715 -2.06473 1.87057 -3.11490 -1.23627 -1.15228 0.72634 -0.46012 1.71179 -2.41108 -0.23918 0.33385 2.66328 -1.59596 0.73347 -0.66529 1.20927 1.22692 3.10148 -2.99642 1.16169 1.48081 -0.64427 1.38615 -2.74178 -0.66214 -0.98893 1.16631 -3.03723 -0.13874 -2.52490 -1.32504 2.79274 0.69294 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00004 -0.00004 0.00005 0.00015 0.00019 -0.00001 0.00008 0.00000 0.00001 0.00013 -0.00019 0.00000 0.00006 0.00006 0.00000 0.00000 -0.00001 0.00042 0.00000 -0.00002 -0.00000 0.00001 -0.00002 0.00003 -0.00006 -0.00000 -0.00002 -0.00002 0.00000 -0.00004 0.00008 -0.00002 -0.00003 -0.00001 0.00005 -0.00006 0.00002 0.00019 -0.00006 -0.00001 0.00003 0.00009 0.00001 -0.00008 -0.00050 -0.00006 0.00000 -0.00005 -0.00000 0.00001 0.00002 0.00002 0.00018 0.00000 -0.00005 0.00001 0.00001 0.00006 -0.00015 -0.00009 -0.00001 -0.00002 0.00011 -0.00001 -0.00001 -0.00017 0.00005 -0.00021 -0.00012 -0.00022 -0.00013 -0.00002 -0.00000 -0.00005 -0.00003 -0.00010 0.00003 -0.00004 0.00009 -0.00007 0.00005 -0.00006 0.00006 -0.00045 -0.00065 -0.00046 -0.00066 0.00019 0.00009 0.00023 0.00014 0.00002 -0.00001 -0.00001 0.00009 0.00007 0.00006 -0.00031 -0.00044 0.00026 0.00031 0.00027 0.00000 0.00000 0.00002 -0.00002 -0.00005 -0.00001 0.00012 -0.00001 0.00000 -0.00002 -0.00013 -0.00000 -0.00001 -0.00006 -0.00000 -0.00000 -0.00000 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00005 0.00001 0.00000 -0.00003 0.00004 0.00009 0.00002 0.00002 0.00021 -0.00004 -0.00000 -0.00004 -0.00003 -0.00001 0.00003 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00014 -0.00003 -0.00000 -0.00009 0.00001 0.00002 -0.00005 0.00002 0.00004 0.00001 -0.00007 -0.00006 -0.00003 0.00002 -0.00002 -0.00004 -0.00005 0.00001 -0.00000 -0.00010 -0.00005 -0.00009 -0.00004 0.00016 0.00007 0.00012 0.00003 0.00002 -0.00008 -0.00002 -0.00011 0.00002 0.00005 0.00008 0.00011 0.00010 0.00002 0.00007 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 0.00000 -0.00026 0.00001 0.00001 0.00000 -0.00004 -0.00004 0.00007 0.00013 0.00014 -0.00002 0.00019 -0.00001 0.00001 0.00011 -0.00033 -0.00000 0.00005 -0.00001 0.00000 -0.00000 -0.00002 0.00035 0.00000 -0.00002 -0.00001 0.00001 -0.00006 0.00004 -0.00005 0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00009 -0.00001 -0.00007 0.00003 0.00014 -0.00003 0.00004 0.00040 -0.00010 -0.00002 -0.00001 0.00006 0.00000 -0.00004 -0.00045 -0.00006 0.00002 -0.00006 -0.00001 0.00001 0.00002 0.00002 0.00033 -0.00003 -0.00006 -0.00008 0.00001 0.00007 -0.00019 -0.00006 0.00003 -0.00000 0.00004 -0.00007 -0.00004 -0.00015 0.00003 -0.00025 -0.00017 -0.00021 -0.00013 -0.00011 -0.00005 -0.00014 -0.00008 0.00006 0.00010 0.00008 0.00012 -0.00005 -0.00002 -0.00008 -0.00005 -0.00042 -0.00060 -0.00038 -0.00055 0.00028 0.00011 0.00030 0.00012 -0.00000 -0.00002 -0.00003 0.00006 0.00004 0.00003 -0.00031 -0.00070 0.00027 0.00032 0.00027 1.97047 1.94195 1.92325 2.79443 2.86541 1.86202 3.31111 1.83396 1.85262 3.11816 2.95775 1.82005 2.79599 3.43941 1.83245 1.81638 1.83967 3.41235 1.81629 1.89037 1.83335 1.81963 2.67806 2.61559 2.71708 1.93028 1.83876 1.86004 1.80769 1.83622 2.01137 2.04030 2.02240 1.93138 1.90049 1.78248 1.80983 2.25037 1.81609 1.86784 2.16717 1.84260 1.89317 1.71745 1.98608 1.82684 1.92272 1.94972 1.84842 1.93228 1.89697 1.91122 2.27955 3.01593 3.02388 2.79210 3.08101 2.88665 2.84874 2.87470 3.24227 2.97856 3.04772 3.30333 2.97624 3.00678 3.17769 2.21048 -0.13732 -2.06494 1.87044 -3.11501 -1.23633 -1.15242 0.72627 -0.46006 1.71189 -2.41101 -0.23906 0.33380 2.66326 -1.59604 0.73342 -0.66571 1.20867 1.22655 3.10093 -2.99614 1.16180 1.48111 -0.64414 1.38615 -2.74180 -0.66217 -0.98888 1.16635 -3.03720 -0.13905 -2.52560 -1.32477 2.79307 0.69321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001668 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.037711e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 19 12 14 15 23 17 18 20 21 23 24 25 1.0427 1.0277 1.0177 1.4787 1.5162 0.9854 1.7521 0.9705 0.9804 1.65 1.5653 0.9631 1.4795 1.8201 0.9697 0.9612 0.9735 1.8056 0.9611 1.0004 0.9702 0.9629 1.4172 1.3841 1.4378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 9 9 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 110.5959 105.3532 106.5733 103.573 105.2067 115.2382 116.9011 115.8785 110.6583 108.8821 102.1306 103.6935 128.9136 104.0597 107.0205 124.1704 105.5697 108.4707 98.4051 113.8194 104.6737 110.1628 111.7139 105.9074 110.7109 108.6872 109.5037 130.5899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 11 1 5 13 5 1 1 11 1 5 13 2 3 4 8 9 15 18 2 3 4 8 9 15 11 16 13 7 19 23 16 11 16 13 7 19 23 19 20 7 4 2 1 7 19 20 7 4 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.8016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.259 159.9803 176.528 165.3888 163.2316 164.7116 185.7667 170.6593 174.6195 189.2709 170.5283 172.2847 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 2 2 12 12 8 8 8 10 10 10 4 14 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 13 13 13 13 22 22 22 22 22 22 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 14 15 14 15 23 24 25 23 24 25 22 22 15 15 126.6654 -7.8582 -118.3005 107.176 -178.4705 -70.8333 -66.0207 41.6164 -26.3627 98.0781 -138.1449 -13.7041 19.1282 152.5947 -91.4416 42.0249 -38.1181 69.2862 70.2976 177.7018 -171.6824 66.5598 84.8439 -36.9139 79.4208 -157.0927 -37.9378 -56.6617 66.8248 -174.0203 -7.9494 -144.6659 -75.9192 160.0123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0256589295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7353,1.8007,1.2032;1.2571,1.0294,1.6557;1.2465,2.1396,.3633;1.2088,-.6327,2.7957;.0987,1.6176,-2.6422;-.7042,1.5268,-2.1201;-1.2934,.6779,.2176;-.1406,1.3934,.8606;.3084,.7001,-2.9225;-2.1881,.9456,.4405;1.8979,-.1598,2.2609;2.1105,-.7754,1.553;-.1067,-1.4644,3.4011;-.6485,-1.0123,4.0502;-.6821,-1.6156,2.6335;1.8038,2.5657,-.919;2.6912,2.272,-1.1336;1.1987,2.237,-1.648;.5461,-1.0389,-3.1101;.5913,-1.2722,-2.1746;-.2959,-1.4035,-3.3943;-1.1896,-.7713,-.0282;-1.6198,-1.5,1.1019;-1.9409,-1.1399,-1.1284;.1772,-1.0446,-.2461; 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0.7758189 0.5795817 0.4203113 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.62D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 -4.39190743e-01 7.34220473e-01 -3.46007017e-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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000630957 0.001835470 0.000756284 -0.000550518 0.001480287 -0.000967734 -0.001291078 -0.000933404 0.002803393 0.000660743 -0.000682764 0.000478369 0.000890801 0.002418498 -0.000816772 -0.003625844 -0.000886474 0.002295534 0.000420319 0.003785298 -0.000520127 0.000172796 -0.001003545 -0.000682824 0.000464823 -0.001818073 -0.001419168 -0.001799805 -0.000507872 0.000168803 0.000977034 0.000468950 0.001456961 0.000959610 -0.002122387 -0.002287047 0.003206808 -0.000067830 0.000764882 -0.002247970 0.000398171 0.003056494 -0.003527608 -0.000698175 -0.003547916 0.000264064 0.001775255 -0.000125656 0.003147123 0.000282077 -0.001191798 0.000465540 -0.000229415 -0.000967098 0.001938733 0.002845122 -0.001746154 -0.000404085 -0.001523094 0.005558143 -0.002862021 -0.002251789 -0.001505263 -0.002459720 0.001642880 0.000890816 -0.001870092 -0.002349480 0.007351060 -0.003026526 -0.001626717 -0.007753416 0.009465916 -0.000230985 -0.002049767 0.009465916 0.002460570 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.027577423095 -860.027577777999 -0.000000354904 -860.027577780235 -0.000000002236 -860.027577781384 -0.000000001149 -860.027577781583 -0.000000000199 -860.027577781581 0.000000000002 -860.027577782 6 8.574144091024e+02 -3.667921988443e+03 1.136552696273e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT33475.100S Tue Apr 25 04:56:23 2023 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.727006 0.524868 0.512973 0.424618 -0.665921 0.280124 -0.808728 0.448478 0.420707 0.296204 -0.657017 0.263790 -0.609176 0.272614 0.314130 -0.695204 0.275746 0.445129 -0.570247 0.284141 0.268282 0.889782 -0.399732 -0.373521 -0.415036 -0.00000 -24.66327 -24.65364 -24.64100 -19.19711 -19.15596 -19.15341 -19.15275 -19.15137 -19.13845 -19.12739 -6.86941 -1.20999 -1.16990 -1.16053 -1.10459 -1.05165 -1.04314 -1.03603 -1.03423 -1.03020 -1.01179 -0.60722 -0.59839 -0.59473 -0.57312 -0.56851 -0.56237 -0.55066 -0.53923 -0.53169 -0.51388 -0.50724 -0.46751 -0.44992 -0.44005 -0.43552 -0.42729 -0.42490 -0.41189 -0.40759 -0.40580 -0.39849 -0.38882 -0.37889 -0.37622 -0.35481 -0.35361 -0.34675 -0.34499 -0.33043 -0.32453 -0.02165 0.00443 0.00953 0.01796 0.04561 0.05686 0.07834 0.08346 0.08788 0.09514 0.10476 0.11902 0.12406 0.12721 0.13322 0.13767 0.14395 0.15422 0.16064 0.16661 0.17060 0.17191 0.18696 0.18810 0.19387 0.20352 0.20502 0.20872 0.21696 0.21913 0.23047 0.24015 0.24252 0.24877 0.25696 0.25928 0.26721 0.27119 0.27686 0.27831 0.28833 0.29075 0.29245 0.30465 0.30766 0.31285 0.32508 0.33698 0.34327 0.34995 0.36364 0.37019 0.38598 0.39382 0.39691 0.43912 0.45255 0.46399 0.46522 0.47435 0.48730 0.49219 0.49734 0.50845 0.52103 0.52402 0.53756 0.54718 0.56063 0.56556 0.57676 0.58885 0.59752 0.60723 0.61267 0.62511 0.63493 0.64982 0.68328 0.77173 0.91114 0.92262 0.93283 0.94814 0.95256 0.96673 0.97116 0.98132 0.98991 0.99321 1.00163 1.00947 1.01253 1.03146 1.04096 1.05569 1.06675 1.07543 1.08788 1.10433 1.11033 1.13058 1.17680 1.20183 1.21801 1.23109 1.24598 1.25974 1.27646 1.28850 1.31069 1.32187 1.33152 1.34516 1.35619 1.36170 1.37398 1.38461 1.39102 1.39634 1.40266 1.40776 1.41886 1.42452 1.44225 1.46069 1.46793 1.47794 1.48301 1.50288 1.51126 1.52008 1.55236 1.57693 1.58327 1.58756 1.61633 1.62321 1.65728 1.68048 1.68772 1.69656 1.72054 1.72966 1.75474 1.78020 1.81404 1.83747 1.86418 1.92677 1.98267 2.00542 2.01213 2.02523 2.04235 2.08244 2.11203 2.12554 2.14000 2.20472 2.22421 2.24259 2.26034 2.27032 2.30081 2.32163 2.34199 2.38323 2.39946 2.43672 2.46145 2.48038 2.54949 2.60672 2.62526 2.66002 2.66613 2.67820 2.70202 2.72595 2.75239 2.77408 2.80900 2.85739 3.06954 3.08326 3.08728 3.10637 3.11939 3.12297 3.13369 3.13844 3.15436 3.15951 3.17691 3.19336 3.19722 3.27470 3.27956 3.29359 3.30589 3.31565 3.33292 3.35567 3.48388 3.51094 3.66140 3.66440 3.69598 3.70050 3.72352 3.77788 3.79601 3.80581 3.81472 3.82508 3.83341 3.83678 3.85604 3.87091 3.87687 3.88455 3.89064 3.90039 3.91571 3.93186 3.95397 3.96823 4.08276 4.22480 4.24572 4.35782 4.64927 4.65482 4.93592 4.94664 4.98068 5.00280 5.00706 5.06998 5.14050 5.27562 5.31358 5.36610 5.37058 5.38992 5.43677 5.53789 5.59496 5.61239 5.64057 5.64687 5.68849 5.71241 5.75050 6.32663 6.34344 6.35567 6.40193 6.42637 6.46423 6.57827 6.59878 6.66962 14.54662 49.84128 49.85878 49.86915 49.88666 49.91511 49.92304 49.94848 66.82368 66.83682 66.85362 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.678025 0.502448 0.507629 0.388616 -0.659618 0.301759 -0.809288 0.428751 0.402174 0.300597 -0.624964 0.287852 -0.624356 0.292566 0.303532 -0.698977 0.291103 0.416945 -0.579962 0.284611 0.263909 0.874342 -0.394504 -0.336345 -0.440797 -0.00000 -5.71795666e-01 4.62473337e-01 2.19147398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4534 1.1755 0.5570 1.9505 -62.8117 -70.5458 -65.9011 2.9252 0.6412 1.8120 3.6079 -4.1263 0.5184 2.9252 0.6412 1.8120 -85.8077 -2.5573 -23.5502 32.8734 -7.6236 31.1721 -8.6513 -9.4898 23.0039 11.7604 -1343.9957 -1058.1440 -382.9192 57.9828 -32.8811 -1.9400 -1.5290 -13.0951 16.8828 -404.2968 -369.1477 -254.8471 32.3649 59.3538 20.5373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0275778 3.427E-9 5.841E-6 0.9913977,-1.000706,0.0093083,-0.2483596,-2.3531842,-2.9254288 C01 [X(B1F3H14O7)] 0.355285 -0.0603283 0.6774884 0.000008512 -0.000000988 -0.000000453 0.000002098 -0.000004362 0.000003608 -0.000001816 0.000006192 -0.000002966 0.000008406 0.000001706 -0.000005858 0.000000369 -0.000000442 0.000003342 0.000000659 -0.000000578 -0.000003248 0.000002405 0.000003658 0.000000398 -0.000014458 -0.000008211 -0.000006513 -0.000002552 -0.000000666 -0.000002904 0.000002396 0.000002876 -0.000002231 -0.000010440 0.000004221 0.000000229 0.000001016 -0.000000716 0.000003351 -0.000002353 -0.000003823 0.000007501 -0.000007175 0.000002294 -0.000001733 -0.000004488 -0.000002298 -0.000003124 0.000000820 -0.000001505 0.000003517 0.000000871 -0.000000283 -0.000000883 0.000002774 0.000001405 0.000001338 0.000006320 -0.000004138 0.000004868 -0.000000690 -0.000002937 -0.000003133 -0.000001030 0.000003927 0.000000287 -0.000006934 -0.000005400 0.000027372 0.000015454 0.000008592 -0.000012223 -0.000004855 -0.000001107 -0.000009844 0.000004693 0.000002583 -0.000000697 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7648,1.8416,1.1317;1.2553,1.0155,1.537;1.3021,2.2322,.3476;1.2288,-.6285,2.719;.0842,1.5419,-2.5015;-.6029,1.3592,-1.8408;-1.2758,.751,.0023;-.0992,1.4755,.7378;.3241,.6521,-2.836;-2.1674,1.0578,.1989;1.7941,-.2854,1.9885;1.5802,-.865,1.2411;-.2042,-1.1872,3.5582;-.3008,-1.9323,4.1577;-.8624,-1.3037,2.8504;1.8428,2.753,-.9697;2.7638,2.6914,-1.2374;1.2778,2.3293,-1.6782;.6182,-1.1403,-2.9514;.5081,-1.3628,-2.0136;-.0847,-1.6216,-3.4004;-1.2218,-.7276,-.0022;-1.676,-1.2367,1.24;-1.9532,-1.2636,-1.0478;.1654,-1.0707,-.1612; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF91 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7648,1.8416,1.1317;1.2553,1.0155,1.537;1.3021,2.2322,.3476;1.2288,-.6285,2.719;.0842,1.5419,-2.5015;-.6029,1.3592,-1.8408;-1.2758,.751,.0023;-.0992,1.4755,.7378;.3241,.6521,-2.836;-2.1674,1.0578,.1989;1.7941,-.2854,1.9885;1.5802,-.865,1.2411;-.2042,-1.1872,3.5582;-.3008,-1.9323,4.1577;-.8624,-1.3037,2.8504;1.8428,2.753,-.9697;2.7638,2.6914,-1.2374;1.2778,2.3293,-1.6782;.6182,-1.1403,-2.9514;.5081,-1.3628,-2.0136;-.0847,-1.6216,-3.4004;-1.2218,-.7276,-.0022;-1.676,-1.2367,1.24;-1.9532,-1.2636,-1.0478;.1654,-1.0707,-.1612; Optimization 7H2O-BF3/ CONF91 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF91/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 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 19 12 14 15 23 17 18 20 21 23 24 25 1.0427 1.0277 1.0177 1.4787 1.5162 0.9854 1.7521 0.9705 0.9804 1.65 1.5653 0.9631 1.4795 1.8201 0.9697 0.9612 0.9735 1.8056 0.9611 1.0004 0.9702 0.9629 1.4172 1.3841 1.4378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 9 9 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 110.5959 105.3532 106.5733 103.573 105.2067 115.2382 116.9011 115.8785 110.6583 108.8821 102.1306 103.6935 128.9136 104.0597 107.0205 124.1704 105.5697 108.4707 98.4051 113.8194 104.6737 110.1628 111.7139 105.9074 110.7109 108.6872 109.5037 130.5899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 11 1 5 13 5 1 1 11 1 5 13 5 2 3 4 8 9 15 18 2 3 4 8 9 15 18 11 16 13 7 19 23 16 11 16 13 7 19 23 16 19 20 7 4 2 1 7 19 20 7 4 2 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.8016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.259 159.9803 176.528 165.3888 163.2316 164.7116 185.7667 170.6593 174.6195 189.2709 170.5283 172.2847 182.0665 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 2 2 12 12 8 8 8 10 10 10 4 14 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 14 15 14 15 23 24 25 23 24 25 22 22 15 15 15 126.6654 -7.8582 -118.3005 107.176 -178.4705 -70.8333 -66.0207 41.6164 -26.3627 98.0781 -138.1449 -13.7041 19.1282 152.5947 -91.4416 42.0249 -38.1181 69.2862 70.2976 177.7018 -171.6824 66.5598 84.8439 -36.9139 79.4208 -157.0927 -37.9378 -56.6617 66.8248 -174.0203 -7.9494 -144.6659 -75.9192 160.0123 39.7023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00062 0.00082 0.00103 0.00166 0.00203 0.00380 0.00489 0.00556 0.00693 0.00732 0.00884 0.00946 0.01159 0.01326 0.01369 0.01562 0.01690 0.01727 0.01949 0.01984 0.02155 0.02246 0.02290 0.02509 0.02623 0.02853 0.02953 0.03172 0.03264 0.03789 0.03854 0.04128 0.04553 0.05280 0.05706 0.06192 0.06436 0.06892 0.07259 0.08017 0.08465 0.08898 0.09511 0.10115 0.11150 0.13478 0.16237 0.18160 0.19867 0.24367 0.26992 0.28009 0.32330 0.35289 0.35789 0.39185 0.40287 0.44825 0.45437 0.48161 0.49574 0.49839 0.50497 0.50945 0.53505 0.53782 0.54332 0.54365 2.34192 Angle between quadratic step and forces= 63.45 degrees. 1 2 0.00055846 0.00000021 0.00000020 0.00000002 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 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 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 1.97050 1.94199 1.92318 2.79430 2.86527 1.86204 3.31092 1.83396 1.85261 3.11804 2.95808 1.82005 2.79594 3.43942 1.83245 1.81638 1.83969 3.41200 1.81629 1.89039 1.83336 1.81962 2.67812 2.61555 2.71713 1.93026 1.83876 1.86005 1.80769 1.83620 2.01129 2.04031 2.02246 1.93135 1.90035 1.78252 1.80979 2.24997 1.81618 1.86786 2.16718 1.84254 1.89317 1.71749 1.98652 1.82690 1.92270 1.94978 1.84843 1.93227 1.89695 1.91120 2.27922 3.01596 3.02394 2.79218 3.08099 2.88658 2.84893 2.87476 3.24224 2.97857 3.04769 3.30340 2.97628 3.00694 3.17766 2.21073 -0.13715 -2.06473 1.87057 -3.11490 -1.23627 -1.15228 0.72634 -0.46012 1.71179 -2.41108 -0.23918 0.33385 2.66328 -1.59596 0.73347 -0.66529 1.20927 1.22692 3.10148 -2.99642 1.16169 1.48081 -0.64427 1.38615 -2.74178 -0.66214 -0.98893 1.16631 -3.03723 -0.13874 -2.52490 -1.32504 2.79274 0.69294 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00004 -0.00003 0.00011 0.00007 0.00009 -0.00007 0.00068 -0.00001 -0.00000 0.00020 -0.00053 -0.00000 0.00003 0.00021 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00011 0.00005 -0.00001 0.00008 0.00004 0.00002 -0.00002 -0.00004 0.00015 0.00003 -0.00027 0.00008 0.00038 0.00002 0.00007 0.00083 -0.00026 -0.00000 0.00008 0.00000 -0.00002 0.00002 -0.00064 -0.00007 0.00003 -0.00005 -0.00003 0.00004 -0.00000 0.00002 0.00083 -0.00006 -0.00005 -0.00035 0.00006 0.00003 -0.00026 -0.00004 -0.00005 0.00000 -0.00014 -0.00006 -0.00019 -0.00006 0.00004 -0.00029 -0.00011 -0.00015 0.00003 -0.00042 -0.00024 -0.00036 -0.00017 0.00019 0.00021 0.00011 0.00013 -0.00010 -0.00000 -0.00010 -0.00000 -0.00065 -0.00086 -0.00070 -0.00091 0.00012 -0.00011 0.00008 -0.00014 -0.00034 -0.00030 -0.00033 -0.00018 -0.00014 -0.00017 0.00009 -0.00078 -0.00013 -0.00011 -0.00016 -0.00004 -0.00003 0.00011 0.00007 0.00009 -0.00007 0.00068 -0.00001 -0.00000 0.00020 -0.00053 -0.00000 0.00003 0.00021 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00011 0.00005 -0.00001 0.00008 0.00004 0.00002 -0.00002 -0.00004 0.00015 0.00003 -0.00027 0.00008 0.00038 0.00002 0.00007 0.00083 -0.00026 -0.00000 0.00008 0.00000 -0.00002 0.00002 -0.00064 -0.00007 0.00003 -0.00005 -0.00003 0.00004 -0.00000 0.00002 0.00083 -0.00006 -0.00005 -0.00035 0.00006 0.00003 -0.00026 -0.00004 -0.00005 0.00000 -0.00014 -0.00006 -0.00019 -0.00006 0.00004 -0.00029 -0.00011 -0.00015 0.00003 -0.00042 -0.00024 -0.00036 -0.00017 0.00019 0.00021 0.00011 0.00013 -0.00010 -0.00000 -0.00010 -0.00000 -0.00065 -0.00086 -0.00070 -0.00091 0.00012 -0.00011 0.00008 -0.00014 -0.00034 -0.00030 -0.00033 -0.00018 -0.00014 -0.00017 0.00009 -0.00078 -0.00013 -0.00011 -0.00016 1.97046 1.94196 1.92329 2.79437 2.86536 1.86198 3.31160 1.83396 1.85261 3.11824 2.95755 1.82005 2.79597 3.43962 1.83245 1.81637 1.83968 3.41198 1.81629 1.89036 1.83335 1.81963 2.67801 2.61560 2.71712 1.93035 1.83880 1.86008 1.80766 1.83617 2.01143 2.04034 2.02219 1.93143 1.90073 1.78254 1.80986 2.25080 1.81592 1.86786 2.16727 1.84254 1.89315 1.71752 1.98588 1.82683 1.92273 1.94972 1.84840 1.93231 1.89695 1.91122 2.28005 3.01590 3.02389 2.79183 3.08105 2.88660 2.84867 2.87472 3.24219 2.97857 3.04754 3.30334 2.97609 3.00687 3.17770 2.21043 -0.13726 -2.06488 1.87060 -3.11532 -1.23651 -1.15264 0.72617 -0.45993 1.71200 -2.41098 -0.23905 0.33375 2.66328 -1.59606 0.73347 -0.66594 1.20841 1.22623 3.10057 -2.99630 1.16158 1.48089 -0.64441 1.38582 -2.74208 -0.66247 -0.98911 1.16618 -3.03740 -0.13865 -2.52568 -1.32517 2.79263 0.69278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002659 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.472219e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.9535593188 25 25 25 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) -0.0262540323 0.000000 1.042746 0.000000 1.027654 1.702147 0.000000 2.972548 2.024955 3.716517 0.000000 3.708513 4.237660 3.174407 5.768331 0.000000 3.307445 3.870489 3.029846 5.300747 0.970492 0.000000 2.574728 2.971864 2.993117 3.944179 2.957013 2.054241 0.000000 1.017702 1.638593 1.639643 3.180449 3.245128 2.629921 1.565347 0.000000 4.165541 4.485774 3.686235 5.772005 0.980361 1.532819 3.259614 3.691732 0.000000 3.175234 3.675200 3.665811 4.552857 3.549028 2.588210 0.963130 2.177658 3.947398 0.000000 2.513509 1.478678 3.045180 0.985350 5.140278 4.807708 3.800485 2.872199 5.129860 4.549761 0.000000 2.828895 1.931170 3.235521 1.537400 4.694455 4.383078 3.507571 2.924303 4.527922 4.339102 0.969693 0.000000 4.000016 3.326705 4.926338 1.752061 6.652065 5.982669 4.189185 3.880105 6.674347 4.492117 2.696326 2.942195 0.000000 4.953176 4.240120 5.867599 2.471694 7.520760 6.848880 5.041601 4.832057 7.482000 5.300643 3.435998 3.630911 0.961186 0.000000 3.936301 3.404151 4.842673 2.201406 6.134793 5.400571 3.536157 3.573409 6.129240 3.782902 2.972669 2.957789 0.973522 1.555452 0.000000 2.531564 3.106113 1.516235 5.041671 2.627878 2.946629 3.831278 2.884280 3.194276 4.507827 4.240962 4.248203 6.341709 7.268927 6.194225 0.000000 3.214174 3.575138 2.204489 5.388055 3.178028 3.670632 4.649833 3.684669 3.559074 5.389630 4.495364 4.493588 6.844707 7.738033 6.769083 0.961138 0.000000 2.897714 3.473352 2.028276 5.299642 1.649997 2.122357 3.440381 2.909002 2.250116 4.124236 4.532983 4.337904 6.479315 7.396644 6.187677 1.000351 1.591765 0.000000 5.058211 5.019910 4.767105 5.726127 2.771595 2.995362 3.986067 4.579014 1.820060 4.745037 5.149427 4.310293 6.561494 7.211860 5.989994 4.537098 4.714279 3.754251 0.000000 4.497429 4.338326 4.373739 4.843104 2.975705 2.945084 3.422572 3.999307 2.184047 4.232271 4.339480 3.462664 5.619795 6.249999 5.053684 4.450994 4.704037 3.786354 0.970172 0.000000 5.766770 5.755682 5.551798 6.337084 3.293045 3.403863 4.315839 5.168836 2.378097 4.946897 5.861365 4.988777 6.973151 7.567556 6.307040 5.362918 5.603135 4.520156 0.962903 1.530261 0.000000 3.439886 3.397534 3.905428 3.663304 3.619723 2.849295 1.479548 2.580907 3.510485 2.030306 3.640581 3.068501 3.731316 4.427608 2.932275 4.737334 5.394486 4.289693 3.500564 2.727924 3.693303 0.000000 3.930070 3.708561 4.658200 3.315936 4.981686 4.169165 2.375501 3.177190 4.917431 2.567148 3.675207 3.277370 2.746431 3.299704 1.805555 5.760464 6.424953 5.473331 4.779156 3.920645 4.920739 1.417198 0.000000 4.666914 4.708505 4.976385 4.971657 3.759587 3.054729 2.370664 3.758742 3.471750 2.643674 4.921223 4.228826 4.927491 5.502259 4.048182 5.527090 6.158608 4.872930 3.201679 2.645796 3.025598 1.384091 2.304682 0.000000 3.242291 2.902392 3.529900 3.101864 3.508462 3.052267 2.328649 2.713163 3.185583 3.178407 2.808973 2.002551 3.739447 4.428524 3.190637 4.253072 4.697229 3.885740 2.827624 1.906327 3.295276 1.437843 2.319831 2.304770 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1382,2.1419,-.6995;-.7441,2.0704,.1461;.8178,2.4128,-.4373;-2.4649,1.4551,1.0182;2.8973,.0168,-.5476;2.1085,-.2614,-1.0398;.088,-.3238,-1.4055;-.0805,1.196,-1.0704;2.8887,-.5594,.2456;-.1248,-.5981,-2.3039;-1.5711,1.7343,1.3249;-1.1648,.9084,1.6301;-3.695,.5348,.1758;-4.5474,.2293,.4984;-3.2194,-.2468,-.1567;2.3065,2.5517,-.1854;2.6857,2.9773,.5884;2.6776,1.625,-.2512;2.3348,-1.6079,1.6263;1.3821,-1.4365,1.5612;2.4249,-2.5517,1.4583;-.4839,-1.2693,-.4217;-1.885,-1.3774,-.6055;.1172,-2.5137,-.498;-.232,-.6929,.8713; 0.7758189 0.5795817 0.4203113 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= 326 RedAO= T EigKep= 1.62D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.027577781627 -860.027577782 1 8.574144104147e+02 -3.667921974666e+03 1.136552681183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.55D+01 1.23D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.48D+00 2.14D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.44D-02 1.53D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.41D-04 1.07D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.75D-07 4.24D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.75D-10 1.33D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.10D-13 4.06D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.11D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.484 0.717 76.174 -0.099 1.069 68.054 91.592 0.087 89.855 0.696 2.382 85.105 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4310.900S Tue Apr 25 05:05:25 2023 -24.66327 -24.65364 -24.64100 -19.19711 -19.15596 -19.15341 -19.15275 -19.15137 -19.13845 -19.12739 -6.86941 -1.20999 -1.16990 -1.16053 -1.10459 -1.05165 -1.04314 -1.03603 -1.03423 -1.03020 -1.01179 -0.60722 -0.59839 -0.59473 -0.57312 -0.56851 -0.56237 -0.55066 -0.53923 -0.53169 -0.51388 -0.50724 -0.46751 -0.44992 -0.44005 -0.43552 -0.42729 -0.42490 -0.41189 -0.40759 -0.40580 -0.39849 -0.38882 -0.37889 -0.37622 -0.35481 -0.35361 -0.34675 -0.34499 -0.33043 -0.32453 -0.02165 0.00443 0.00953 0.01796 0.04561 0.05686 0.07834 0.08346 0.08788 0.09514 0.10476 0.11902 0.12406 0.12721 0.13322 0.13767 0.14395 0.15422 0.16064 0.16661 0.17060 0.17191 0.18696 0.18810 0.19387 0.20352 0.20502 0.20872 0.21696 0.21913 0.23047 0.24015 0.24252 0.24877 0.25696 0.25928 0.26721 0.27119 0.27686 0.27831 0.28833 0.29075 0.29245 0.30465 0.30766 0.31285 0.32508 0.33698 0.34327 0.34995 0.36364 0.37019 0.38598 0.39382 0.39691 0.43912 0.45255 0.46399 0.46522 0.47435 0.48730 0.49219 0.49734 0.50845 0.52103 0.52402 0.53756 0.54718 0.56063 0.56556 0.57676 0.58885 0.59752 0.60723 0.61267 0.62511 0.63493 0.64982 0.68328 0.77173 0.91114 0.92262 0.93283 0.94814 0.95256 0.96673 0.97116 0.98132 0.98991 0.99321 1.00163 1.00947 1.01253 1.03146 1.04096 1.05569 1.06675 1.07543 1.08788 1.10433 1.11033 1.13058 1.17680 1.20183 1.21801 1.23109 1.24598 1.25974 1.27646 1.28850 1.31069 1.32187 1.33152 1.34516 1.35619 1.36170 1.37398 1.38461 1.39102 1.39634 1.40266 1.40776 1.41886 1.42452 1.44225 1.46069 1.46793 1.47794 1.48301 1.50288 1.51126 1.52008 1.55236 1.57693 1.58327 1.58756 1.61633 1.62321 1.65728 1.68048 1.68772 1.69656 1.72054 1.72966 1.75474 1.78020 1.81404 1.83747 1.86418 1.92677 1.98267 2.00542 2.01213 2.02523 2.04235 2.08244 2.11203 2.12554 2.14000 2.20472 2.22421 2.24259 2.26034 2.27032 2.30081 2.32163 2.34199 2.38323 2.39946 2.43672 2.46145 2.48038 2.54949 2.60672 2.62526 2.66002 2.66613 2.67820 2.70202 2.72595 2.75239 2.77408 2.80900 2.85739 3.06954 3.08326 3.08728 3.10637 3.11939 3.12297 3.13369 3.13844 3.15436 3.15951 3.17691 3.19336 3.19722 3.27470 3.27956 3.29359 3.30589 3.31565 3.33292 3.35567 3.48388 3.51094 3.66140 3.66440 3.69598 3.70050 3.72352 3.77788 3.79601 3.80581 3.81472 3.82508 3.83341 3.83678 3.85604 3.87091 3.87687 3.88455 3.89064 3.90039 3.91571 3.93186 3.95397 3.96823 4.08276 4.22480 4.24572 4.35782 4.64927 4.65482 4.93592 4.94664 4.98068 5.00280 5.00706 5.06998 5.14050 5.27562 5.31358 5.36610 5.37058 5.38992 5.43677 5.53789 5.59496 5.61239 5.64057 5.64687 5.68849 5.71241 5.75050 6.32663 6.34344 6.35567 6.40193 6.42637 6.46423 6.57827 6.59878 6.66962 14.54662 49.84128 49.85878 49.86915 49.88666 49.91511 49.92304 49.94848 66.82368 66.83682 66.85362 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.678024 0.502448 0.507629 0.388616 -0.659618 0.301759 -0.809288 0.428751 0.402174 0.300597 -0.624965 0.287852 -0.624356 0.292566 0.303532 -0.698977 0.291103 0.416945 -0.579962 0.284611 0.263909 0.874343 -0.394504 -0.336345 -0.440797 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.760803 0.044315 -0.508691 0.051504 -0.028258 0.009071 -0.031441 0.874343 -0.394504 -0.336345 -0.440797 -0.00000 -5.71795762e-01 4.62473051e-01 2.19147611e-01 8.14842014e+01 7.16682280e-01 7.61735297e+01 -9.94612253e-02 1.06856842e+00 6.80543107e+01 -4.3896 -0.0006 0.0009 0.0010 2.8325 4.7712 30.9114 39.3506 45.7098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9099 39.3483 45.7019 50.4620 69.9329 73.8352 85.2426 117.2728 123.2471 132.4787 161.8096 173.3338 207.1373 211.7314 230.8176 240.4110 255.8546 274.4742 304.8426 307.8153 347.5491 351.0903 366.8949 375.8157 387.0496 417.5044 472.4830 483.3391 508.9512 512.9446 524.7439 556.3626 597.3940 629.4066 635.2916 725.3220 738.9509 802.0646 838.1538 873.0266 926.6373 963.4742 980.8059 992.1885 1053.1650 1108.2008 1178.8190 1426.5883 1628.9591 1643.0469 1679.6415 1707.9083 1712.8813 1765.2247 1808.1410 2413.5660 2662.0538 2919.5780 3154.4692 3446.0673 3527.9612 3663.3354 3716.4636 3731.5244 3759.2413 3853.8825 3875.8824 3888.4474 3895.6216 6.1352 5.4497 5.8448 6.1949 7.1815 5.1520 6.7758 7.7751 5.9350 4.8536 5.3785 6.5761 3.7949 1.2641 1.5252 2.2039 5.6161 1.3749 5.7947 2.1122 1.4600 3.4868 1.4010 3.2288 2.8994 1.8679 1.2677 1.9686 4.8778 2.3066 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0.000000668 -0.000000574 -0.000003262 0.000002422 0.000003641 0.000000390 -0.000014430 -0.000008189 -0.000006493 -0.000002558 -0.000000638 -0.000002899 0.000002374 0.000002888 -0.000002225 -0.000010420 0.000004215 0.000000219 0.000001014 -0.000000716 0.000003348 -0.000002347 -0.000003809 0.000007513 -0.000007172 0.000002285 -0.000001725 -0.000004496 -0.000002300 -0.000003147 0.000000820 -0.000001498 0.000003512 0.000000878 -0.000000285 -0.000000886 0.000002770 0.000001405 0.000001335 0.000006333 -0.000004128 0.000004889 -0.000000683 -0.000002935 -0.000003135 -0.000001051 0.000003915 0.000000273 -0.000006947 -0.000005433 0.000027362 0.000015470 0.000008603 -0.000012248 -0.000004831 -0.000001091 -0.000009812 0.000004670 0.000002588 -0.000000695 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7648,1.8416,1.1317;1.2553,1.0155,1.537;1.3021,2.2322,.3476;1.2288,-.6285,2.719;.0842,1.5419,-2.5015;-.6029,1.3592,-1.8408;-1.2758,.751,.0023;-.0992,1.4755,.7378;.3241,.6521,-2.836;-2.1674,1.0578,.1989;1.7941,-.2854,1.9885;1.5802,-.865,1.2411;-.2042,-1.1872,3.5582;-.3008,-1.9323,4.1577;-.8624,-1.3037,2.8504;1.8428,2.753,-.9697;2.7638,2.6914,-1.2374;1.2778,2.3293,-1.6782;.6182,-1.1403,-2.9514;.5081,-1.3628,-2.0136;-.0847,-1.6216,-3.4004;-1.2218,-.7276,-.0022;-1.676,-1.2367,1.24;-1.9532,-1.2636,-1.0478;.1654,-1.0707,-.1612; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7648,1.8416,1.1317;1.2553,1.0155,1.537;1.3021,2.2322,.3476;1.2288,-.6285,2.719;.0842,1.5419,-2.5015;-.6029,1.3592,-1.8408;-1.2758,.751,.0023;-.0992,1.4755,.7378;.3241,.6521,-2.836;-2.1674,1.0578,.1989;1.7941,-.2854,1.9885;1.5802,-.865,1.2411;-.2042,-1.1872,3.5582;-.3008,-1.9323,4.1577;-.8624,-1.3037,2.8504;1.8428,2.753,-.9697;2.7638,2.6914,-1.2374;1.2778,2.3293,-1.6782;.6182,-1.1403,-2.9514;.5081,-1.3628,-2.0136;-.0847,-1.6216,-3.4004;-1.2218,-.7276,-.0022;-1.676,-1.2367,1.24;-1.9532,-1.2636,-1.0478;.1654,-1.0707,-.1612; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF9 #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 7H2O-BF3/ CONF91 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.9535593188 25 25 25 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) -0.0262540323 0.000000 1.042746 0.000000 1.027654 1.702147 0.000000 2.972548 2.024955 3.716517 0.000000 3.708513 4.237660 3.174407 5.768331 0.000000 3.307445 3.870489 3.029846 5.300747 0.970492 0.000000 2.574728 2.971864 2.993117 3.944179 2.957013 2.054241 0.000000 1.017702 1.638593 1.639643 3.180449 3.245128 2.629921 1.565347 0.000000 4.165541 4.485774 3.686235 5.772005 0.980361 1.532819 3.259614 3.691732 0.000000 3.175234 3.675200 3.665811 4.552857 3.549028 2.588210 0.963130 2.177658 3.947398 0.000000 2.513509 1.478678 3.045180 0.985350 5.140278 4.807708 3.800485 2.872199 5.129860 4.549761 0.000000 2.828895 1.931170 3.235521 1.537400 4.694455 4.383078 3.507571 2.924303 4.527922 4.339102 0.969693 0.000000 4.000016 3.326705 4.926338 1.752061 6.652065 5.982669 4.189185 3.880105 6.674347 4.492117 2.696326 2.942195 0.000000 4.953176 4.240120 5.867599 2.471694 7.520760 6.848880 5.041601 4.832057 7.482000 5.300643 3.435998 3.630911 0.961186 0.000000 3.936301 3.404151 4.842673 2.201406 6.134793 5.400571 3.536157 3.573409 6.129240 3.782902 2.972669 2.957789 0.973522 1.555452 0.000000 2.531564 3.106113 1.516235 5.041671 2.627878 2.946629 3.831278 2.884280 3.194276 4.507827 4.240962 4.248203 6.341709 7.268927 6.194225 0.000000 3.214174 3.575138 2.204489 5.388055 3.178028 3.670632 4.649833 3.684669 3.559074 5.389630 4.495364 4.493588 6.844707 7.738033 6.769083 0.961138 0.000000 2.897714 3.473352 2.028276 5.299642 1.649997 2.122357 3.440381 2.909002 2.250116 4.124236 4.532983 4.337904 6.479315 7.396644 6.187677 1.000351 1.591765 0.000000 5.058211 5.019910 4.767105 5.726127 2.771595 2.995362 3.986067 4.579014 1.820060 4.745037 5.149427 4.310293 6.561494 7.211860 5.989994 4.537098 4.714279 3.754251 0.000000 4.497429 4.338326 4.373739 4.843104 2.975705 2.945084 3.422572 3.999307 2.184047 4.232271 4.339480 3.462664 5.619795 6.249999 5.053684 4.450994 4.704037 3.786354 0.970172 0.000000 5.766770 5.755682 5.551798 6.337084 3.293045 3.403863 4.315839 5.168836 2.378097 4.946897 5.861365 4.988777 6.973151 7.567556 6.307040 5.362918 5.603135 4.520156 0.962903 1.530261 0.000000 3.439886 3.397534 3.905428 3.663304 3.619723 2.849295 1.479548 2.580907 3.510485 2.030306 3.640581 3.068501 3.731316 4.427608 2.932275 4.737334 5.394486 4.289693 3.500564 2.727924 3.693303 0.000000 3.930070 3.708561 4.658200 3.315936 4.981686 4.169165 2.375501 3.177190 4.917431 2.567148 3.675207 3.277370 2.746431 3.299704 1.805555 5.760464 6.424953 5.473331 4.779156 3.920645 4.920739 1.417198 0.000000 4.666914 4.708505 4.976385 4.971657 3.759587 3.054729 2.370664 3.758742 3.471750 2.643674 4.921223 4.228826 4.927491 5.502259 4.048182 5.527090 6.158608 4.872930 3.201679 2.645796 3.025598 1.384091 2.304682 0.000000 3.242291 2.902392 3.529900 3.101864 3.508462 3.052267 2.328649 2.713163 3.185583 3.178407 2.808973 2.002551 3.739447 4.428524 3.190637 4.253072 4.697229 3.885740 2.827624 1.906327 3.295276 1.437843 2.319831 2.304770 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1382,2.1419,-.6995;-.7441,2.0704,.1461;.8178,2.4128,-.4373;-2.4649,1.4551,1.0182;2.8973,.0168,-.5476;2.1085,-.2614,-1.0398;.088,-.3238,-1.4055;-.0805,1.196,-1.0704;2.8887,-.5594,.2456;-.1248,-.5981,-2.3039;-1.5711,1.7343,1.3249;-1.1648,.9084,1.6301;-3.695,.5348,.1758;-4.5474,.2293,.4984;-3.2194,-.2468,-.1567;2.3065,2.5517,-.1854;2.6857,2.9773,.5884;2.6776,1.625,-.2512;2.3348,-1.6079,1.6263;1.3821,-1.4365,1.5612;2.4249,-2.5517,1.4583;-.4839,-1.2693,-.4217;-1.885,-1.3774,-.6055;.1172,-2.5137,-.498;-.232,-.6929,.8713; 0.7758189 0.5795817 0.4203113 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= 326 RedAO= T EigKep= 1.62D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.027577781588 -860.027577782 1 8.574144079155e+02 -3.667921972736e+03 1.136552681752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT47.400S Tue Apr 25 05:05:31 2023 -24.66327 -24.65364 -24.64100 -19.19711 -19.15596 -19.15341 -19.15275 -19.15137 -19.13845 -19.12739 -6.86941 -1.20999 -1.16990 -1.16053 -1.10459 -1.05165 -1.04314 -1.03603 -1.03423 -1.03020 -1.01179 -0.60722 -0.59839 -0.59473 -0.57312 -0.56851 -0.56237 -0.55066 -0.53923 -0.53169 -0.51388 -0.50724 -0.46751 -0.44992 -0.44005 -0.43552 -0.42729 -0.42490 -0.41189 -0.40759 -0.40580 -0.39849 -0.38882 -0.37889 -0.37622 -0.35481 -0.35361 -0.34675 -0.34499 -0.33043 -0.32453 -0.02165 0.00443 0.00953 0.01796 0.04561 0.05686 0.07834 0.08346 0.08788 0.09514 0.10476 0.11902 0.12406 0.12721 0.13322 0.13767 0.14395 0.15422 0.16064 0.16661 0.17060 0.17191 0.18696 0.18810 0.19387 0.20352 0.20502 0.20872 0.21696 0.21913 0.23047 0.24015 0.24252 0.24877 0.25696 0.25928 0.26721 0.27119 0.27686 0.27831 0.28833 0.29075 0.29245 0.30465 0.30766 0.31285 0.32508 0.33698 0.34327 0.34995 0.36364 0.37019 0.38598 0.39382 0.39691 0.43912 0.45255 0.46399 0.46522 0.47435 0.48730 0.49219 0.49734 0.50845 0.52103 0.52402 0.53756 0.54718 0.56063 0.56556 0.57676 0.58885 0.59752 0.60723 0.61267 0.62511 0.63493 0.64982 0.68328 0.77173 0.91114 0.92262 0.93283 0.94814 0.95256 0.96673 0.97116 0.98132 0.98991 0.99321 1.00163 1.00947 1.01253 1.03146 1.04096 1.05569 1.06675 1.07543 1.08788 1.10433 1.11033 1.13058 1.17680 1.20183 1.21801 1.23109 1.24598 1.25974 1.27646 1.28850 1.31069 1.32187 1.33152 1.34516 1.35619 1.36170 1.37398 1.38461 1.39102 1.39634 1.40266 1.40776 1.41886 1.42452 1.44225 1.46069 1.46793 1.47794 1.48301 1.50288 1.51126 1.52008 1.55236 1.57693 1.58327 1.58756 1.61633 1.62321 1.65728 1.68048 1.68772 1.69656 1.72054 1.72966 1.75474 1.78020 1.81404 1.83747 1.86418 1.92677 1.98267 2.00542 2.01213 2.02523 2.04235 2.08244 2.11203 2.12554 2.14000 2.20472 2.22421 2.24259 2.26034 2.27032 2.30081 2.32163 2.34199 2.38323 2.39946 2.43672 2.46145 2.48038 2.54949 2.60672 2.62526 2.66002 2.66613 2.67820 2.70202 2.72595 2.75239 2.77408 2.80900 2.85739 3.06954 3.08326 3.08728 3.10637 3.11939 3.12297 3.13369 3.13844 3.15436 3.15951 3.17691 3.19336 3.19722 3.27470 3.27956 3.29359 3.30589 3.31565 3.33292 3.35567 3.48388 3.51094 3.66140 3.66440 3.69598 3.70050 3.72352 3.77788 3.79601 3.80581 3.81472 3.82508 3.83341 3.83678 3.85604 3.87091 3.87687 3.88455 3.89064 3.90039 3.91571 3.93186 3.95397 3.96823 4.08276 4.22480 4.24572 4.35782 4.64927 4.65482 4.93592 4.94664 4.98068 5.00280 5.00706 5.06998 5.14050 5.27562 5.31358 5.36610 5.37058 5.38992 5.43677 5.53789 5.59496 5.61239 5.64057 5.64687 5.68849 5.71241 5.75050 6.32663 6.34344 6.35567 6.40193 6.42637 6.46423 6.57827 6.59878 6.66962 14.54662 49.84128 49.85878 49.86915 49.88666 49.91511 49.92304 49.94848 66.82368 66.83682 66.85362 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.678025 0.502448 0.507629 0.388616 -0.659618 0.301759 -0.809288 0.428751 0.402174 0.300597 -0.624964 0.287852 -0.624356 0.292566 0.303532 -0.698977 0.291103 0.416945 -0.579961 0.284611 0.263909 0.874342 -0.394504 -0.336345 -0.440797 -0.00000 -1.4534 1.1755 0.5570 1.9505 -62.8117 -70.5458 -65.9011 2.9252 0.6412 1.8120 3.6079 -4.1263 0.5184 2.9252 0.6412 1.8120 -85.8077 -2.5573 -23.5502 32.8734 -7.6236 31.1721 -8.6513 -9.4898 23.0039 11.7604 -1343.9958 -1058.1441 -382.9192 57.9828 -32.8811 -1.9399 -1.5290 -13.0951 16.8828 -404.2969 -369.1477 -254.8472 32.3649 59.3538 20.5373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF91 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0275778 RMSD=1.596e-09 Dipole=0.3552854,-0.0603283,0.6774882 Quadrupole=0.9913984,-1.0007063,0.0093079,-0.2483604,-2.3531845,-2.9254286 PG=C01 [X(B1F3H14O7)] 0 0.7648154109 1.8415945268 1.1317151317 0 1.2553234419 1.0154786012 1.536997841 0 1.302068515 2.2322049204 0.3475875829 0 1.228797756 -0.6284894156 2.7189919097 0 0.0842110753 1.5418544045 -2.5014651383 0 -0.6028545714 1.3592322298 -1.8408254146 0 -1.2758189419 0.7509853506 0.0022862304 0 -0.0991811178 1.4754580998 0.7377963759 0 0.3240563372 0.6520855561 -2.8359706435 0 -2.1673508407 1.0578205463 0.1988644601 0 1.7941212118 -0.2854194463 1.9884940866 0 1.5802066856 -0.8650306402 1.2411015799 0 -0.2041561954 -1.1871964373 3.5581626531 0 -0.3007899164 -1.9322680809 4.1576694424 0 -0.8623800247 -1.3036869049 2.8504083142 0 1.8427721568 2.7530496014 -0.9697309688 0 2.7638352192 2.6914438677 -1.2373755686 0 1.2778336839 2.3292688511 -1.6782195451 0 0.6181686125 -1.1403391684 -2.9514293684 0 0.5080656234 -1.362815655 -2.0135509614 0 -0.084660012 -1.6216109967 -3.400417907 0 -1.2217742262 -0.727568398 -0.0021620505 0 -1.6760167508 -1.2367287543 1.2399611108 0 -1.9531905021 -1.2635772043 -1.0478349998 0 0.1654349832 -1.0707394124 -0.1611526461 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7648,1.8416,1.1317;1.2553,1.0155,1.537;1.3021,2.2322,.3476;1.2288,-.6285,2.719;.0842,1.5419,-2.5015;-.6029,1.3592,-1.8408;-1.2758,.751,.0023;-.0992,1.4755,.7378;.3241,.6521,-2.836;-2.1674,1.0578,.1989;1.7941,-.2854,1.9885;1.5802,-.865,1.2411;-.2042,-1.1872,3.5582;-.3008,-1.9323,4.1577;-.8624,-1.3037,2.8504;1.8428,2.753,-.9697;2.7638,2.6914,-1.2374;1.2778,2.3293,-1.6782;.6182,-1.1403,-2.9514;.5081,-1.3628,-2.0136;-.0847,-1.6216,-3.4004;-1.2218,-.7276,-.0022;-1.676,-1.2367,1.24;-1.9532,-1.2636,-1.0478;.1654,-1.0707,-.1612; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF9 #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 7H2O-BF3/ CONF91 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.9535593188 25 25 25 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) -0.0262540323 0.000000 1.042746 0.000000 1.027654 1.702147 0.000000 2.972548 2.024955 3.716517 0.000000 3.708513 4.237660 3.174407 5.768331 0.000000 3.307445 3.870489 3.029846 5.300747 0.970492 0.000000 2.574728 2.971864 2.993117 3.944179 2.957013 2.054241 0.000000 1.017702 1.638593 1.639643 3.180449 3.245128 2.629921 1.565347 0.000000 4.165541 4.485774 3.686235 5.772005 0.980361 1.532819 3.259614 3.691732 0.000000 3.175234 3.675200 3.665811 4.552857 3.549028 2.588210 0.963130 2.177658 3.947398 0.000000 2.513509 1.478678 3.045180 0.985350 5.140278 4.807708 3.800485 2.872199 5.129860 4.549761 0.000000 2.828895 1.931170 3.235521 1.537400 4.694455 4.383078 3.507571 2.924303 4.527922 4.339102 0.969693 0.000000 4.000016 3.326705 4.926338 1.752061 6.652065 5.982669 4.189185 3.880105 6.674347 4.492117 2.696326 2.942195 0.000000 4.953176 4.240120 5.867599 2.471694 7.520760 6.848880 5.041601 4.832057 7.482000 5.300643 3.435998 3.630911 0.961186 0.000000 3.936301 3.404151 4.842673 2.201406 6.134793 5.400571 3.536157 3.573409 6.129240 3.782902 2.972669 2.957789 0.973522 1.555452 0.000000 2.531564 3.106113 1.516235 5.041671 2.627878 2.946629 3.831278 2.884280 3.194276 4.507827 4.240962 4.248203 6.341709 7.268927 6.194225 0.000000 3.214174 3.575138 2.204489 5.388055 3.178028 3.670632 4.649833 3.684669 3.559074 5.389630 4.495364 4.493588 6.844707 7.738033 6.769083 0.961138 0.000000 2.897714 3.473352 2.028276 5.299642 1.649997 2.122357 3.440381 2.909002 2.250116 4.124236 4.532983 4.337904 6.479315 7.396644 6.187677 1.000351 1.591765 0.000000 5.058211 5.019910 4.767105 5.726127 2.771595 2.995362 3.986067 4.579014 1.820060 4.745037 5.149427 4.310293 6.561494 7.211860 5.989994 4.537098 4.714279 3.754251 0.000000 4.497429 4.338326 4.373739 4.843104 2.975705 2.945084 3.422572 3.999307 2.184047 4.232271 4.339480 3.462664 5.619795 6.249999 5.053684 4.450994 4.704037 3.786354 0.970172 0.000000 5.766770 5.755682 5.551798 6.337084 3.293045 3.403863 4.315839 5.168836 2.378097 4.946897 5.861365 4.988777 6.973151 7.567556 6.307040 5.362918 5.603135 4.520156 0.962903 1.530261 0.000000 3.439886 3.397534 3.905428 3.663304 3.619723 2.849295 1.479548 2.580907 3.510485 2.030306 3.640581 3.068501 3.731316 4.427608 2.932275 4.737334 5.394486 4.289693 3.500564 2.727924 3.693303 0.000000 3.930070 3.708561 4.658200 3.315936 4.981686 4.169165 2.375501 3.177190 4.917431 2.567148 3.675207 3.277370 2.746431 3.299704 1.805555 5.760464 6.424953 5.473331 4.779156 3.920645 4.920739 1.417198 0.000000 4.666914 4.708505 4.976385 4.971657 3.759587 3.054729 2.370664 3.758742 3.471750 2.643674 4.921223 4.228826 4.927491 5.502259 4.048182 5.527090 6.158608 4.872930 3.201679 2.645796 3.025598 1.384091 2.304682 0.000000 3.242291 2.902392 3.529900 3.101864 3.508462 3.052267 2.328649 2.713163 3.185583 3.178407 2.808973 2.002551 3.739447 4.428524 3.190637 4.253072 4.697229 3.885740 2.827624 1.906327 3.295276 1.437843 2.319831 2.304770 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1382,2.1419,-.6995;-.7441,2.0704,.1461;.8178,2.4128,-.4373;-2.4649,1.4551,1.0182;2.8973,.0168,-.5476;2.1085,-.2614,-1.0398;.088,-.3238,-1.4055;-.0805,1.196,-1.0704;2.8887,-.5594,.2456;-.1248,-.5981,-2.3039;-1.5711,1.7343,1.3249;-1.1648,.9084,1.6301;-3.695,.5348,.1758;-4.5474,.2293,.4984;-3.2194,-.2468,-.1567;2.3065,2.5517,-.1854;2.6857,2.9773,.5884;2.6776,1.625,-.2512;2.3348,-1.6079,1.6263;1.3821,-1.4365,1.5612;2.4249,-2.5517,1.4583;-.4839,-1.2693,-.4217;-1.885,-1.3774,-.6055;.1172,-2.5137,-.498;-.232,-.6929,.8713; 0.7758189 0.5795817 0.4203113 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= 326 RedAO= T EigKep= 1.62D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.027577781587 -860.027577782 1 8.574144079155e+02 -3.667921972736e+03 1.136552681752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.4589 166.22 0.0282 0.000 51 52 0.68295 51 53 0.15555 -859.753469130 2 Singlet-A 7.6222 162.66 0.0398 0.000 50 52 0.65272 50 53 0.17283 50 54 0.13504 50 55 -0.12250 3 Singlet-A 7.8615 157.71 0.0226 0.000 48 52 0.56670 48 54 -0.14275 49 52 0.36585 4 Singlet-A 7.9337 156.27 0.0344 0.000 48 52 -0.34202 48 53 0.12656 49 52 0.50466 49 53 -0.31235 5 Singlet-A 8.1990 151.22 0.0623 0.000 46 52 -0.27450 46 53 -0.11567 46 55 -0.11707 47 52 0.53412 47 55 0.14572 51 54 0.15254 51 55 0.16501 6 Singlet-A 8.2485 150.31 0.0292 0.000 46 52 0.57738 47 52 0.34881 7 Singlet-A 8.2943 149.48 0.0199 0.000 50 52 0.19519 50 53 -0.25899 50 54 -0.22172 50 55 0.24662 51 52 -0.11663 51 53 0.39390 51 54 0.25618 51 55 -0.13104 8 Singlet-A 8.3475 148.53 0.0164 0.000 46 52 0.10415 47 52 -0.13013 50 52 -0.17426 50 53 0.31116 50 54 0.25791 50 55 -0.18975 51 53 0.36928 51 54 0.26188 51 55 0.12842 9 Singlet-A 8.4456 146.80 0.0001 0.000 51 53 -0.39623 51 54 0.55766 10 Singlet-A 8.5601 144.84 0.0054 0.000 46 52 0.13130 47 52 -0.12711 50 53 -0.14130 50 55 0.11425 51 55 0.63623 11 Singlet-A 8.5843 144.43 0.0138 0.000 48 52 -0.15790 48 53 -0.20930 49 52 0.31195 49 53 0.52673 49 54 -0.12981 49 56 -0.10493 49 57 -0.10129 12 Singlet-A 8.6288 143.69 0.0017 0.000 50 53 -0.48336 50 54 0.49178 50 55 -0.11345 13 Singlet-A 8.7216 142.16 0.0079 0.000 48 54 -0.11687 50 53 0.19289 50 54 0.32232 50 55 0.56111 14 Singlet-A 8.7509 141.68 0.0274 0.000 45 52 0.66565 45 54 -0.10351 48 54 0.12926 15 Singlet-A 8.7947 140.98 0.0063 0.000 45 52 -0.14585 48 52 0.14373 48 53 -0.14704 48 54 0.56106 49 54 0.28540 50 55 0.10283 16 Singlet-A 8.8809 139.61 0.0020 0.000 44 52 0.46641 48 53 0.45501 48 54 0.11348 49 53 0.17051 17 Singlet-A 8.8924 139.43 0.0043 0.000 44 52 0.49996 48 53 -0.41495 49 53 -0.19919 18 Singlet-A 8.9543 138.46 0.0164 0.000 46 52 0.16685 46 53 -0.17640 46 54 -0.19778 46 55 -0.23036 46 56 -0.11389 47 52 -0.16924 47 53 0.32201 47 54 0.23268 47 55 0.29088 47 56 0.12916 51 55 -0.11559 19 Singlet-A 9.0303 137.30 0.0060 0.000 46 53 0.49279 47 52 0.10122 47 53 0.42731 47 54 -0.15091 20 Singlet-A 9.0673 136.74 0.0028 0.000 48 54 -0.31551 49 53 0.12391 49 54 0.60188 PT3305.400S Tue Apr 25 05:12:26 2023 -24.66327 -24.65364 -24.64100 -19.19711 -19.15596 -19.15341 -19.15275 -19.15137 -19.13845 -19.12739 -6.86941 -1.20999 -1.16990 -1.16053 -1.10459 -1.05165 -1.04314 -1.03603 -1.03423 -1.03020 -1.01179 -0.60722 -0.59839 -0.59473 -0.57312 -0.56851 -0.56237 -0.55066 -0.53923 -0.53169 -0.51388 -0.50724 -0.46751 -0.44992 -0.44005 -0.43552 -0.42729 -0.42490 -0.41189 -0.40759 -0.40580 -0.39849 -0.38882 -0.37889 -0.37622 -0.35481 -0.35361 -0.34675 -0.34499 -0.33043 -0.32453 -0.02165 0.00443 0.00953 0.01796 0.04561 0.05686 0.07834 0.08346 0.08788 0.09514 0.10476 0.11902 0.12406 0.12721 0.13322 0.13767 0.14395 0.15422 0.16064 0.16661 0.17060 0.17191 0.18696 0.18810 0.19387 0.20352 0.20502 0.20872 0.21696 0.21913 0.23047 0.24015 0.24252 0.24877 0.25696 0.25928 0.26721 0.27119 0.27686 0.27831 0.28833 0.29075 0.29245 0.30465 0.30766 0.31285 0.32508 0.33698 0.34327 0.34995 0.36364 0.37019 0.38598 0.39382 0.39691 0.43912 0.45255 0.46399 0.46522 0.47435 0.48730 0.49219 0.49734 0.50845 0.52103 0.52402 0.53756 0.54718 0.56063 0.56556 0.57676 0.58885 0.59752 0.60723 0.61267 0.62511 0.63493 0.64982 0.68328 0.77173 0.91114 0.92262 0.93283 0.94814 0.95256 0.96673 0.97116 0.98132 0.98991 0.99321 1.00163 1.00947 1.01253 1.03146 1.04096 1.05569 1.06675 1.07543 1.08788 1.10433 1.11033 1.13058 1.17680 1.20183 1.21801 1.23109 1.24598 1.25974 1.27646 1.28850 1.31069 1.32187 1.33152 1.34516 1.35619 1.36170 1.37398 1.38461 1.39102 1.39634 1.40266 1.40776 1.41886 1.42452 1.44225 1.46069 1.46793 1.47794 1.48301 1.50288 1.51126 1.52008 1.55236 1.57693 1.58327 1.58756 1.61633 1.62321 1.65728 1.68048 1.68772 1.69656 1.72054 1.72966 1.75474 1.78020 1.81404 1.83747 1.86418 1.92677 1.98267 2.00542 2.01213 2.02523 2.04235 2.08244 2.11203 2.12554 2.14000 2.20472 2.22421 2.24259 2.26034 2.27032 2.30081 2.32163 2.34199 2.38323 2.39946 2.43672 2.46145 2.48038 2.54949 2.60672 2.62526 2.66002 2.66613 2.67820 2.70202 2.72595 2.75239 2.77408 2.80900 2.85739 3.06954 3.08326 3.08728 3.10637 3.11939 3.12297 3.13369 3.13844 3.15436 3.15951 3.17691 3.19336 3.19722 3.27470 3.27956 3.29359 3.30589 3.31565 3.33292 3.35567 3.48388 3.51094 3.66140 3.66440 3.69598 3.70050 3.72352 3.77788 3.79601 3.80581 3.81472 3.82508 3.83341 3.83678 3.85604 3.87091 3.87687 3.88455 3.89064 3.90039 3.91571 3.93186 3.95397 3.96823 4.08276 4.22480 4.24572 4.35782 4.64927 4.65482 4.93592 4.94664 4.98068 5.00280 5.00706 5.06998 5.14050 5.27562 5.31358 5.36610 5.37058 5.38992 5.43677 5.53789 5.59496 5.61239 5.64057 5.64687 5.68849 5.71241 5.75050 6.32663 6.34344 6.35567 6.40193 6.42637 6.46423 6.57827 6.59878 6.66962 14.54662 49.84128 49.85878 49.86915 49.88666 49.91511 49.92304 49.94848 66.82368 66.83682 66.85362 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.678025 0.502448 0.507629 0.388616 -0.659618 0.301759 -0.809288 0.428751 0.402174 0.300597 -0.624964 0.287852 -0.624356 0.292566 0.303532 -0.698977 0.291103 0.416945 -0.579961 0.284611 0.263909 0.874342 -0.394504 -0.336345 -0.440797 -0.00000 -1.4534 1.1755 0.5570 1.9505 -62.8117 -70.5458 -65.9011 2.9252 0.6412 1.8120 3.6079 -4.1263 0.5184 2.9252 0.6412 1.8120 -85.8077 -2.5573 -23.5502 32.8734 -7.6236 31.1721 -8.6513 -9.4898 23.0039 11.7604 -1343.9958 -1058.1441 -382.9192 57.9828 -32.8811 -1.9399 -1.5290 -13.0951 16.8828 -404.2969 -369.1477 -254.8472 32.3649 59.3538 20.5373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF91 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0275778 RMSD=1.596e-09 PG=C01 [X(B1F3H14O7)] 0 0.7648154109 1.8415945268 1.1317151317 0 1.2553234419 1.0154786012 1.536997841 0 1.302068515 2.2322049204 0.3475875829 0 1.228797756 -0.6284894156 2.7189919097 0 0.0842110753 1.5418544045 -2.5014651383 0 -0.6028545714 1.3592322298 -1.8408254146 0 -1.2758189419 0.7509853506 0.0022862304 0 -0.0991811178 1.4754580998 0.7377963759 0 0.3240563372 0.6520855561 -2.8359706435 0 -2.1673508407 1.0578205463 0.1988644601 0 1.7941212118 -0.2854194463 1.9884940866 0 1.5802066856 -0.8650306402 1.2411015799 0 -0.2041561954 -1.1871964373 3.5581626531 0 -0.3007899164 -1.9322680809 4.1576694424 0 -0.8623800247 -1.3036869049 2.8504083142 0 1.8427721568 2.7530496014 -0.9697309688 0 2.7638352192 2.6914438677 -1.2373755686 0 1.2778336839 2.3292688511 -1.6782195451 0 0.6181686125 -1.1403391684 -2.9514293684 0 0.5080656234 -1.362815655 -2.0135509614 0 -0.084660012 -1.6216109967 -3.400417907 0 -1.2217742262 -0.727568398 -0.0021620505 0 -1.6760167508 -1.2367287543 1.2399611108 0 -1.9531905021 -1.2635772043 -1.0478349998 0 0.1654349832 -1.0707394124 -0.1611526461 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7648,1.8416,1.1317;1.2553,1.0155,1.537;1.3021,2.2322,.3476;1.2288,-.6285,2.719;.0842,1.5419,-2.5015;-.6029,1.3592,-1.8408;-1.2758,.751,.0023;-.0992,1.4755,.7378;.3241,.6521,-2.836;-2.1674,1.0578,.1989;1.7941,-.2854,1.9885;1.5802,-.865,1.2411;-.2042,-1.1872,3.5582;-.3008,-1.9323,4.1577;-.8624,-1.3037,2.8504;1.8428,2.753,-.9697;2.7638,2.6914,-1.2374;1.2778,2.3293,-1.6782;.6182,-1.1403,-2.9514;.5081,-1.3628,-2.0136;-.0847,-1.6216,-3.4004;-1.2218,-.7276,-.0022;-1.676,-1.2367,1.24;-1.9532,-1.2636,-1.0478;.1654,-1.0707,-.1612; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF9 #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 7H2O-BF3/ CONF91 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 813.9535593188 25 25 25 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) -0.0262540323 0.000000 1.042746 0.000000 1.027654 1.702147 0.000000 2.972548 2.024955 3.716517 0.000000 3.708513 4.237660 3.174407 5.768331 0.000000 3.307445 3.870489 3.029846 5.300747 0.970492 0.000000 2.574728 2.971864 2.993117 3.944179 2.957013 2.054241 0.000000 1.017702 1.638593 1.639643 3.180449 3.245128 2.629921 1.565347 0.000000 4.165541 4.485774 3.686235 5.772005 0.980361 1.532819 3.259614 3.691732 0.000000 3.175234 3.675200 3.665811 4.552857 3.549028 2.588210 0.963130 2.177658 3.947398 0.000000 2.513509 1.478678 3.045180 0.985350 5.140278 4.807708 3.800485 2.872199 5.129860 4.549761 0.000000 2.828895 1.931170 3.235521 1.537400 4.694455 4.383078 3.507571 2.924303 4.527922 4.339102 0.969693 0.000000 4.000016 3.326705 4.926338 1.752061 6.652065 5.982669 4.189185 3.880105 6.674347 4.492117 2.696326 2.942195 0.000000 4.953176 4.240120 5.867599 2.471694 7.520760 6.848880 5.041601 4.832057 7.482000 5.300643 3.435998 3.630911 0.961186 0.000000 3.936301 3.404151 4.842673 2.201406 6.134793 5.400571 3.536157 3.573409 6.129240 3.782902 2.972669 2.957789 0.973522 1.555452 0.000000 2.531564 3.106113 1.516235 5.041671 2.627878 2.946629 3.831278 2.884280 3.194276 4.507827 4.240962 4.248203 6.341709 7.268927 6.194225 0.000000 3.214174 3.575138 2.204489 5.388055 3.178028 3.670632 4.649833 3.684669 3.559074 5.389630 4.495364 4.493588 6.844707 7.738033 6.769083 0.961138 0.000000 2.897714 3.473352 2.028276 5.299642 1.649997 2.122357 3.440381 2.909002 2.250116 4.124236 4.532983 4.337904 6.479315 7.396644 6.187677 1.000351 1.591765 0.000000 5.058211 5.019910 4.767105 5.726127 2.771595 2.995362 3.986067 4.579014 1.820060 4.745037 5.149427 4.310293 6.561494 7.211860 5.989994 4.537098 4.714279 3.754251 0.000000 4.497429 4.338326 4.373739 4.843104 2.975705 2.945084 3.422572 3.999307 2.184047 4.232271 4.339480 3.462664 5.619795 6.249999 5.053684 4.450994 4.704037 3.786354 0.970172 0.000000 5.766770 5.755682 5.551798 6.337084 3.293045 3.403863 4.315839 5.168836 2.378097 4.946897 5.861365 4.988777 6.973151 7.567556 6.307040 5.362918 5.603135 4.520156 0.962903 1.530261 0.000000 3.439886 3.397534 3.905428 3.663304 3.619723 2.849295 1.479548 2.580907 3.510485 2.030306 3.640581 3.068501 3.731316 4.427608 2.932275 4.737334 5.394486 4.289693 3.500564 2.727924 3.693303 0.000000 3.930070 3.708561 4.658200 3.315936 4.981686 4.169165 2.375501 3.177190 4.917431 2.567148 3.675207 3.277370 2.746431 3.299704 1.805555 5.760464 6.424953 5.473331 4.779156 3.920645 4.920739 1.417198 0.000000 4.666914 4.708505 4.976385 4.971657 3.759587 3.054729 2.370664 3.758742 3.471750 2.643674 4.921223 4.228826 4.927491 5.502259 4.048182 5.527090 6.158608 4.872930 3.201679 2.645796 3.025598 1.384091 2.304682 0.000000 3.242291 2.902392 3.529900 3.101864 3.508462 3.052267 2.328649 2.713163 3.185583 3.178407 2.808973 2.002551 3.739447 4.428524 3.190637 4.253072 4.697229 3.885740 2.827624 1.906327 3.295276 1.437843 2.319831 2.304770 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1382,2.1419,-.6995;-.7441,2.0704,.1461;.8178,2.4128,-.4373;-2.4649,1.4551,1.0182;2.8973,.0168,-.5476;2.1085,-.2614,-1.0398;.088,-.3238,-1.4055;-.0805,1.196,-1.0704;2.8887,-.5594,.2456;-.1248,-.5981,-2.3039;-1.5711,1.7343,1.3249;-1.1648,.9084,1.6301;-3.695,.5348,.1758;-4.5474,.2293,.4984;-3.2194,-.2468,-.1567;2.3065,2.5517,-.1854;2.6857,2.9773,.5884;2.6776,1.625,-.2512;2.3348,-1.6079,1.6263;1.3821,-1.4365,1.5612;2.4249,-2.5517,1.4583;-.4839,-1.2693,-.4217;-1.885,-1.3774,-.6055;.1172,-2.5137,-.498;-.232,-.6929,.8713; 0.7758189 0.5795817 0.4203113 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= 555 RedAO= T EigKep= 4.75D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.033122624645 -860.071817682250 -0.038695057605 -860.072010199042 -0.000192516793 -860.072314921549 -0.000304722506 -860.072332949032 -0.000018027484 -860.072334255994 -0.000001306961 -860.072334342456 -0.000000086462 -860.072334357221 -0.000000014765 -860.072334357299 -0.000000000078 -860.072334357381 -0.000000000082 -860.072334357 10 8.572777878801e+02 -3.668166284802e+03 1.136888857278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1583.400S Tue Apr 25 05:15:44 2023 -24.65873 -24.64994 -24.63707 -19.19543 -19.15488 -19.15268 -19.14949 -19.14860 -19.13697 -19.12635 -6.85695 -1.20396 -1.16472 -1.15514 -1.10187 -1.04895 -1.04097 -1.03260 -1.03026 -1.02709 -1.00927 -0.60455 -0.59543 -0.58934 -0.56982 -0.56632 -0.55931 -0.54743 -0.53615 -0.52779 -0.50883 -0.50232 -0.46538 -0.44792 -0.43797 -0.43309 -0.42542 -0.42292 -0.41063 -0.40591 -0.40352 -0.39612 -0.38754 -0.37603 -0.37328 -0.35452 -0.35314 -0.34468 -0.34330 -0.32949 -0.32418 -0.02088 0.00471 0.00964 0.01774 0.04520 0.05632 0.07655 0.08185 0.08688 0.09457 0.10433 0.11781 0.12280 0.12577 0.13194 0.13616 0.14099 0.15197 0.15778 0.16512 0.16631 0.17115 0.18386 0.18461 0.18931 0.19908 0.20098 0.20488 0.20970 0.21614 0.22726 0.23580 0.23647 0.24537 0.24687 0.25244 0.26288 0.26613 0.26701 0.27342 0.28218 0.28418 0.28738 0.29551 0.29790 0.30221 0.31466 0.32630 0.33462 0.33898 0.35646 0.36504 0.36981 0.37855 0.38888 0.39905 0.41793 0.43266 0.43911 0.43959 0.45532 0.45981 0.47132 0.47220 0.48432 0.48909 0.49569 0.50913 0.51423 0.51917 0.53583 0.53788 0.54089 0.54679 0.55453 0.56041 0.58200 0.58394 0.59106 0.60458 0.62384 0.62901 0.64178 0.65976 0.66686 0.67799 0.69453 0.70279 0.72755 0.72883 0.73795 0.75021 0.75549 0.77343 0.77848 0.78843 0.79960 0.80856 0.81866 0.83006 0.83891 0.84906 0.86077 0.86943 0.87920 0.89008 0.90132 0.90928 0.92251 0.93100 0.93526 0.94554 0.94948 0.96032 0.96560 0.97100 0.97913 0.99325 1.00076 1.01076 1.01417 1.02679 1.03705 1.04644 1.04961 1.05977 1.06603 1.07080 1.07828 1.08710 1.09130 1.11860 1.12564 1.12720 1.13574 1.14831 1.15213 1.16484 1.17086 1.17975 1.18641 1.19804 1.20750 1.21773 1.22908 1.23773 1.24716 1.25490 1.26260 1.27495 1.29017 1.30002 1.30567 1.31102 1.33009 1.33668 1.34107 1.35886 1.36779 1.37515 1.38257 1.39309 1.39779 1.40223 1.41675 1.42053 1.42829 1.44988 1.46300 1.46718 1.47424 1.49308 1.49650 1.50319 1.51163 1.52256 1.52447 1.54248 1.55251 1.57089 1.57844 1.58811 1.61269 1.62780 1.64156 1.64961 1.65414 1.66288 1.67542 1.69107 1.70933 1.73125 1.73348 1.76167 1.78110 1.79387 1.79942 1.81245 1.83247 1.84135 1.86467 1.88868 1.92883 1.94406 1.95823 1.98412 2.01521 2.01860 2.04200 2.08230 2.09677 2.13630 2.16626 2.19094 2.20781 2.22678 2.25120 2.27251 2.32545 2.33629 2.36592 2.38133 2.52095 2.58555 2.59080 2.65146 2.69461 2.69879 2.71824 2.73180 2.74924 2.76471 2.77558 2.78725 2.79358 2.82566 2.84815 2.87015 2.89700 2.89996 2.94343 2.98839 3.01248 3.04543 3.11135 3.14763 3.15376 3.16580 3.19785 3.22471 3.24688 3.25785 3.26799 3.30074 3.30281 3.31917 3.32485 3.33840 3.35315 3.36203 3.37048 3.39367 3.39889 3.40707 3.42180 3.43154 3.43973 3.44875 3.46731 3.47350 3.48050 3.49990 3.51115 3.53598 3.54213 3.56469 3.57075 3.61657 3.63808 3.72632 3.73850 3.78019 3.82488 3.84200 3.87556 3.92975 3.96921 3.97558 3.98848 4.01741 4.02505 4.07280 4.08100 4.09149 4.13329 4.13833 4.15942 4.17193 4.19594 4.20922 4.22338 4.27106 4.30477 4.31631 4.31908 4.33163 4.34424 4.34819 4.38982 4.58781 4.61368 4.61528 4.62929 4.66215 4.67321 4.67739 4.68649 4.69640 4.70978 4.72168 4.74467 4.75001 4.76725 4.77152 4.77766 4.81176 4.83227 4.84700 4.85382 4.87544 4.89352 4.89908 4.93479 4.93765 4.95462 4.99287 5.02128 5.03949 5.04986 5.05711 5.07451 5.07822 5.09628 5.10485 5.10911 5.11241 5.12694 5.15363 5.16656 5.17616 5.18388 5.19209 5.21932 5.22829 5.25367 5.26137 5.26675 5.27071 5.27724 5.29334 5.32239 5.33141 5.35802 5.36835 5.38498 5.39499 5.40974 5.42022 5.42444 5.43545 5.43938 5.45853 5.47121 5.47990 5.49923 5.51521 5.53563 5.54767 5.57418 5.57744 5.58309 5.60718 5.62079 5.62508 5.63639 5.65118 5.67088 5.73142 5.74055 5.74821 5.76734 5.77511 5.79283 5.81413 5.84383 5.87716 5.90055 5.93007 6.08176 6.43923 6.45895 6.51449 6.53574 6.56954 6.61440 6.64374 6.65144 6.65721 6.66089 6.67932 6.70037 6.70938 6.74046 6.76013 6.78612 6.81080 6.85543 6.88485 6.90305 6.92149 6.94553 6.95903 6.96665 6.97341 7.00327 7.01419 7.02611 7.03422 7.05773 7.07738 7.08714 7.10063 7.15161 7.16171 7.25545 7.35816 7.36939 7.39264 7.43073 7.46406 7.64766 8.03909 8.06844 14.33336 14.34504 14.36820 14.36894 14.37557 14.38452 14.39011 14.40200 14.40506 14.41661 14.41954 14.42824 14.43343 14.43592 14.44660 14.45449 14.45986 14.46552 14.48221 14.49335 14.56336 14.64618 14.65295 14.65686 14.66375 14.66750 14.67384 14.80332 14.87252 14.97462 15.00336 15.04731 15.05978 15.08318 15.08731 16.01411 19.33772 19.35416 19.36513 19.37791 19.39050 19.41124 19.41922 19.42181 19.45119 19.49006 19.51434 19.57393 19.59342 19.62876 19.65339 49.96964 49.98904 50.00335 50.02373 50.03702 50.05236 50.14637 66.99320 67.05912 67.08252 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.864255 0.606012 0.572160 0.393700 -0.706385 0.320759 -0.973421 0.559391 0.396165 0.264871 -0.681526 0.291584 -0.640834 0.244273 0.383391 -0.715224 0.229911 0.487125 -0.588940 0.324107 0.238571 1.113024 -0.443663 -0.409797 -0.400999 -0.00000 -1.3045 1.4620 0.5160 2.0262 -62.0424 -69.5962 -65.3619 2.6014 0.6737 1.6822 3.6244 -3.9293 0.3049 2.6014 0.6737 1.6822 -81.4082 0.2302 -22.6747 31.5010 -6.1044 30.4107 -7.8191 -8.6801 21.9762 10.7576 -1335.6980 -1047.8451 -381.0559 51.4910 -31.5027 -0.7631 -1.8842 -11.5461 17.1629 -400.4651 -365.1120 -252.6402 29.9608 56.6920 19.5475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF91 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0723344 RMSD=2.249e-09 Dipole=0.4239555,0.0476588,0.673398 Quadrupole=0.8192085,-1.0561802,0.2369717,-0.2031931,-2.222467,-2.7526583 PG=C01 [X(B1F3H14O7)] 0 0.7648154109 1.8415945268 1.1317151317 0 1.2553234419 1.0154786012 1.536997841 0 1.302068515 2.2322049204 0.3475875829 0 1.228797756 -0.6284894156 2.7189919097 0 0.0842110753 1.5418544045 -2.5014651383 0 -0.6028545714 1.3592322298 -1.8408254146 0 -1.2758189419 0.7509853506 0.0022862304 0 -0.0991811178 1.4754580998 0.7377963759 0 0.3240563372 0.6520855561 -2.8359706435 0 -2.1673508407 1.0578205463 0.1988644601 0 1.7941212118 -0.2854194463 1.9884940866 0 1.5802066856 -0.8650306402 1.2411015799 0 -0.2041561954 -1.1871964373 3.5581626531 0 -0.3007899164 -1.9322680809 4.1576694424 0 -0.8623800247 -1.3036869049 2.8504083142 0 1.8427721568 2.7530496014 -0.9697309688 0 2.7638352192 2.6914438677 -1.2373755686 0 1.2778336839 2.3292688511 -1.6782195451 0 0.6181686125 -1.1403391684 -2.9514293684 0 0.5080656234 -1.362815655 -2.0135509614 0 -0.084660012 -1.6216109967 -3.400417907 0 -1.2217742262 -0.727568398 -0.0021620505 0 -1.6760167508 -1.2367287543 1.2399611108 0 -1.9531905021 -1.2635772043 -1.0478349998 0 0.1654349832 -1.0707394124 -0.1611526461