Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF3 gas EM64L-G16RevC.01 24-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:.7581,2.0217,1.0401;.9144,1.3349,1.7853;1.5113,1.8497,.3271;1.6656,-.4835,2.0798;.7887,.6417,-2.612;-.0775,.8358,-2.237;-1.3436,1.2272,-.1123;-.1326,1.7564,.5995;.8375,-.3205,-2.6137;-2.0563,1.865,-.1993;1.1113,.0819,2.6501;.2357,-.3229,2.6099;.7496,-2.1264,-1.2456;-.1459,-1.7717,-1.0695;.6296,-3.054,-1.4583;2.4773,1.3978,-.6493;2.7742,.5362,-.3132;1.9602,1.1913,-1.4644;2.5022,-1.1996,.5782;1.8627,-1.6235,-.0394;3.2313,-1.8124,.689;-1.8896,-.1288,.1219;-1.5878,-.9307,-1.0237;-1.231,-.7192,1.2096;-3.2468,-.079,.3157; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071786/Gau-11562.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071786/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3/op #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/ CONF3 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 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 18 8 10 22 12 14 15 20 23 17 18 20 21 23 24 25 1.0254 1.0514 1.0285 1.5351 1.4459 0.9758 1.8621 0.9637 0.9634 1.7296 1.5011 0.9603 1.4805 0.9654 0.9792 0.9592 1.7167 1.6699 0.9713 0.9871 0.9849 0.9589 1.4305 1.402 1.3718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 11 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 4 4 20 7 7 7 23 23 24 14 1 1 1 4 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 19 9 18 18 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 22 105.9133 105.7021 106.7173 161.6813 104.3258 106.6549 106.5122 114.0531 123.0544 110.4204 102.5097 101.6835 104.3546 106.0043 111.1312 121.3528 104.3428 105.8415 105.086 112.3015 119.6234 106.9184 107.9947 109.5818 110.7255 106.6297 110.0146 111.7442 119.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 1 13 5 13 1 1 1 13 5 13 2 3 8 14 18 20 2 3 8 14 18 20 11 16 7 23 16 19 11 16 7 23 16 19 13 4 5 1 7 7 13 4 5 1 7 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.3433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.1126 174.7804 176.5257 167.9291 174.5484 180.712 174.129 175.2542 167.858 172.0885 187.4072 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 19 19 11 11 6 6 9 9 8 8 8 10 10 10 14 14 15 15 15 20 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 19 19 16 16 16 16 22 22 22 22 22 22 19 19 19 19 23 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 2 12 20 21 3 17 3 17 23 24 25 23 24 25 4 21 4 21 22 22 14 14 14 126.3045 -13.8378 -123.0178 96.8398 -16.2328 -122.5092 93.7144 -12.5619 11.7988 120.8753 -98.2249 10.8517 -19.9992 85.7184 -67.0795 166.4039 -0.0089 106.739 -108.7384 -1.9906 -107.4198 8.3605 132.0718 113.0123 -131.2074 -7.4961 16.326 153.256 -111.3017 25.6283 129.8008 -9.1058 89.1895 -28.5069 -149.8581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 824.1148226091 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= 1.82D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00161 0.00302 0.00390 0.00678 0.00706 0.00922 0.01149 0.01426 0.01590 0.01844 0.02277 0.02698 0.02928 0.03272 0.03843 0.03873 0.04435 0.04805 0.04967 0.05630 0.05860 0.06174 0.06453 0.06607 0.06761 0.07246 0.07794 0.08053 0.08312 0.09121 0.09690 0.09807 0.10515 0.11228 0.11621 0.11852 0.13042 0.13257 0.13951 0.14501 0.15547 0.16682 0.17251 0.17781 0.19629 0.20117 0.22291 0.29291 0.34460 0.38586 0.40593 0.42027 0.42540 0.46798 0.50162 0.50273 0.50864 0.51691 0.53268 0.53441 0.54666 0.55223 0.55414 0.55710 0.56309 0.61373 0.81513 1.89411 -2.32453706e-07 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 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 1.94148 1.97829 1.92997 2.91576 2.79347 1.84490 3.56574 1.83942 1.82888 3.29688 2.94521 1.81979 2.81570 1.83509 1.85533 1.81851 3.32598 3.18194 1.84013 1.86968 1.86220 1.81895 2.71212 2.67981 2.60131 1.82482 1.85389 1.85335 2.80924 1.82506 1.85205 1.88884 2.01164 2.03091 1.90612 1.83858 1.73938 1.83839 1.85785 1.98895 2.15946 1.84347 1.79238 1.82038 1.90937 2.08519 1.86401 1.88355 1.89378 1.92591 1.86613 1.93294 1.95886 2.25331 2.92891 3.01043 3.00250 2.99977 2.85527 2.95902 3.12646 3.02026 3.05109 2.88637 2.97496 3.20596 2.34058 0.03025 -2.04701 1.92585 -0.26408 -2.14105 1.64172 -0.23525 0.13479 2.01070 -1.77952 0.09639 -0.28943 1.53986 -1.28415 2.84470 -0.02681 1.83260 -1.92619 -0.06678 -1.92642 0.08977 2.24258 2.04226 -2.22474 -0.07192 0.20180 2.52961 -2.12864 0.19918 2.68356 0.11046 1.34917 -0.68509 -2.82421 -0.00001 -0.00010 -0.00003 0.00001 0.00002 0.00003 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00003 0.00008 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00004 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00000 0.00004 0.00002 -0.00004 -0.00000 0.00002 -0.00001 -0.00000 -0.00004 -0.00003 0.00003 0.00003 -0.00001 0.00002 -0.00000 -0.00004 -0.00004 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00006 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00025 0.00010 -0.00004 0.00011 -0.00006 0.00000 -0.00029 -0.00031 0.00000 0.00008 -0.00002 -0.00006 -0.00003 0.00006 -0.00014 -0.00003 0.00001 -0.00008 -0.00002 0.00006 -0.00003 -0.00021 -0.00006 -0.00017 -0.00008 0.00022 0.00011 -0.00013 -0.00011 -0.00010 0.00031 -0.00014 0.00002 0.00041 0.00017 0.00004 -0.00012 0.00054 0.00012 -0.00014 -0.00009 -0.00038 -0.00014 0.00003 -0.00006 0.00004 -0.00009 0.00002 0.00009 0.00000 0.00067 -0.00017 0.00029 0.00004 0.00004 0.00024 0.00006 -0.00002 0.00016 -0.00014 0.00063 -0.00013 0.00019 0.00018 0.00017 0.00002 0.00001 0.00014 -0.00013 -0.00004 -0.00031 -0.00022 -0.00029 -0.00006 -0.00013 0.00060 0.00111 -0.00091 -0.00050 0.00004 0.00016 -0.00001 0.00011 0.00036 0.00038 0.00035 0.00036 0.00037 0.00034 0.00023 -0.00018 -0.00041 -0.00082 0.00088 0.00050 -0.00099 -0.00101 -0.00108 -0.00003 -0.00016 -0.00008 0.00028 0.00018 0.00004 -0.00028 0.00004 0.00002 0.00047 0.00039 -0.00001 0.00003 0.00002 0.00006 0.00003 0.00010 -0.00021 0.00002 -0.00001 0.00003 0.00003 0.00007 -0.00008 0.00012 -0.00011 -0.00003 -0.00005 -0.00001 -0.00001 0.00015 -0.00016 -0.00029 0.00032 0.00018 0.00008 0.00015 -0.00003 -0.00009 -0.00002 0.00009 0.00018 0.00002 0.00001 0.00019 -0.00002 -0.00000 -0.00008 -0.00007 0.00008 0.00005 -0.00012 0.00013 -0.00009 -0.00012 -0.00006 0.00002 0.00001 -0.00030 -0.00006 0.00002 0.00010 -0.00021 -0.00022 0.00025 -0.00023 0.00035 0.00006 0.00018 -0.00012 0.00001 -0.00001 -0.00012 -0.00013 -0.00006 0.00001 0.00003 0.00010 0.00013 0.00031 -0.00013 -0.00029 -0.00014 0.00003 -0.00013 0.00004 -0.00010 -0.00012 0.00005 -0.00015 -0.00017 -0.00000 -0.00016 -0.00011 -0.00000 0.00005 -0.00002 -0.00012 0.00003 0.00012 0.00000 -0.00002 -0.00015 -0.00006 0.00003 0.00029 0.00001 -0.00017 -0.00002 0.00003 0.00018 0.00008 -0.00001 0.00011 0.00001 -0.00000 0.00000 0.00016 -0.00035 -0.00001 0.00000 -0.00004 0.00001 0.00014 -0.00011 -0.00008 -0.00017 -0.00020 -0.00013 0.00021 0.00010 0.00001 -0.00027 -0.00039 0.00063 0.00004 0.00009 0.00056 0.00014 -0.00005 -0.00014 0.00063 0.00031 -0.00011 -0.00008 -0.00019 -0.00016 0.00003 -0.00015 -0.00003 -0.00001 0.00008 -0.00003 0.00013 0.00058 -0.00029 0.00024 0.00007 0.00005 -0.00006 0.00000 -0.00000 0.00025 -0.00036 0.00041 0.00012 -0.00004 0.00054 0.00023 0.00020 -0.00011 0.00015 -0.00014 -0.00016 -0.00044 -0.00028 -0.00027 -0.00004 -0.00003 0.00073 0.00142 -0.00104 -0.00079 -0.00010 0.00019 -0.00013 0.00015 0.00026 0.00026 0.00040 0.00021 0.00020 0.00034 0.00007 -0.00029 -0.00041 -0.00077 0.00086 0.00037 -0.00096 -0.00089 -0.00108 1.94146 1.97814 1.92991 2.91578 2.79376 1.84491 3.56556 1.83940 1.82891 3.29706 2.94529 1.81978 2.81581 1.83510 1.85532 1.81851 3.32615 3.18159 1.84012 1.86968 1.86215 1.81896 2.71226 2.67970 2.60122 1.82465 1.85369 1.85322 2.80945 1.82515 1.85206 1.88858 2.01125 2.03154 1.90616 1.83867 1.73994 1.83853 1.85780 1.98881 2.16008 1.84378 1.79226 1.82029 1.90918 2.08504 1.86404 1.88340 1.89375 1.92590 1.86621 1.93291 1.95900 2.25389 2.92862 3.01067 3.00256 2.99982 2.85521 2.95902 3.12645 3.02052 3.05073 2.88679 2.97508 3.20592 2.34111 0.03048 -2.04681 1.92574 -0.26393 -2.14119 1.64156 -0.23570 0.13451 2.01043 -1.77956 0.09636 -0.28871 1.54129 -1.28519 2.84391 -0.02691 1.83279 -1.92632 -0.06663 -1.92615 0.09003 2.24298 2.04247 -2.22454 -0.07159 0.20187 2.52932 -2.12904 0.19841 2.68442 0.11084 1.34821 -0.68598 -2.82529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000024 0.001748 0.000450 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.157635e-07 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 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 18 8 10 22 12 14 15 20 23 17 18 20 21 23 24 25 1.0274 1.0469 1.0213 1.543 1.4782 0.9763 1.8869 0.9734 0.9678 1.7446 1.5585 0.963 1.49 0.9711 0.9818 0.9623 1.76 1.6838 0.9738 0.9894 0.9854 0.9625 1.4352 1.4181 1.3766 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 3 11 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 4 4 20 7 7 7 23 23 24 14 1 1 1 4 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 19 9 18 18 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 22 104.5545 106.2199 106.1889 160.9577 104.568 106.1144 108.2228 115.2584 116.3628 109.2125 105.3426 99.6591 105.3321 106.447 113.9584 123.7278 105.6233 102.6956 104.2999 109.3989 119.4728 106.7996 107.9195 108.5057 110.3467 106.9213 110.7494 112.2347 129.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 1 13 5 13 1 1 1 13 5 2 3 8 14 18 20 2 3 8 14 18 11 16 7 23 16 19 11 16 7 23 16 13 4 5 1 7 7 13 4 5 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.8141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.4851 172.0305 171.8741 163.5948 169.5392 179.1328 173.0484 174.8146 165.3769 170.4526 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 19 19 11 11 6 6 9 9 8 8 8 10 10 10 14 14 15 15 15 20 7 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 19 19 16 16 16 16 22 22 22 22 22 22 19 19 19 19 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 2 12 20 21 3 17 3 17 23 24 25 23 24 25 4 21 4 21 22 22 14 14 134.1052 1.7333 -117.285 110.343 -15.1305 -122.6733 94.0638 -13.479 7.7228 115.2049 -101.9592 5.5229 -16.5832 88.2277 -73.5766 162.9893 -1.536 105.0004 -110.3625 -3.8261 -110.3756 5.1434 128.4906 117.0129 -127.4681 -4.1209 11.562 144.936 -121.9619 11.4121 153.7565 6.3291 77.3019 -39.253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0272189401 0 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:.7581,2.0217,1.0401;.9144,1.3349,1.7853;1.5113,1.8497,.3271;1.6656,-.4835,2.0798;.7887,.6417,-2.612;-.0775,.8358,-2.237;-1.3436,1.2273,-.1123;-.1326,1.7564,.5995;.8375,-.3205,-2.6137;-2.0563,1.865,-.1994;1.1113,.0819,2.6501;.2357,-.3229,2.6099;.7496,-2.1264,-1.2456;-.1459,-1.7717,-1.0695;.6296,-3.054,-1.4583;2.4773,1.3978,-.6493;2.7741,.5362,-.3132;1.9602,1.1913,-1.4644;2.5022,-1.1996,.5782;1.8627,-1.6235,-.0394;3.2313,-1.8124,.689;-1.8896,-.1288,.1219;-1.5879,-.9307,-1.0237;-1.231,-.7192,1.2096;-3.2468,-.079,.3157; 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0.8263747 0.5506635 0.5063467 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= 1.60D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 1.49075289e+00 7.01691183e-01 -9.41353997e-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 0.000758477 0.001790989 0.001218132 -0.000099345 0.001253271 -0.001140221 -0.001923409 0.000560306 0.001848661 0.000913347 -0.001760465 -0.000947947 0.002434799 0.002384655 -0.000352413 -0.004968944 0.000225980 0.002045964 0.002561722 0.002293167 -0.001534721 -0.000445054 -0.000858981 -0.000346238 -0.000243012 -0.004884285 -0.000065658 -0.002080500 0.000298265 -0.000253490 0.001727945 0.001257254 0.001600788 -0.004082654 -0.002582598 -0.000588583 0.002903298 0.003011775 -0.000689752 -0.003644456 0.000205033 0.000433574 -0.000251060 -0.003095121 -0.001069161 0.001861969 0.001555311 -0.000711987 0.000843967 -0.002558089 0.000715060 0.000480068 -0.000118682 -0.001084601 0.000055817 0.005090636 0.001636035 -0.000820376 -0.001991046 -0.001730529 0.002615602 -0.002416728 0.000398400 -0.002199233 0.002214737 -0.001082773 0.002897737 -0.002556762 -0.006251409 0.007643367 -0.001179345 0.007550627 -0.006940071 0.001860722 0.000402243 0.007643367 0.002519223 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032254337074 -860.032255279153 -0.000000942079 -860.032255259445 0.000000019708 -860.032255302930 -0.000000043485 -860.032255303043 -0.000000000113 -860.032255303092 -0.000000000049 -860.032255303084 0.000000000008 -860.032255303 7 8.574074116352e+02 -3.692399994538e+03 1.148671357583e+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) PT13004S Mon Apr 24 21:29:33 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 -0.672048 0.419529 0.446529 0.353433 -0.536699 0.300609 -0.979855 0.534807 0.284207 0.328063 -0.553808 0.289013 -0.683174 0.315046 0.311889 -0.619734 0.315652 0.382570 -0.733939 0.407303 0.310788 1.047659 -0.432254 -0.492761 -0.342825 -0.00000 -24.65075 -24.64616 -24.63362 -19.19498 -19.17382 -19.17166 -19.15406 -19.14923 -19.14730 -19.13854 -6.86150 -1.20107 -1.15946 -1.15514 -1.10305 -1.06735 -1.05489 -1.04589 -1.03953 -1.03111 -1.02112 -0.59902 -0.59521 -0.59042 -0.58905 -0.57884 -0.56542 -0.55711 -0.54910 -0.52750 -0.50836 -0.50033 -0.46994 -0.46118 -0.44165 -0.43498 -0.43288 -0.42842 -0.41892 -0.41010 -0.40659 -0.39193 -0.38899 -0.37168 -0.36979 -0.36531 -0.36430 -0.35163 -0.34998 -0.34437 -0.33036 -0.02912 0.00108 0.01157 0.03161 0.04410 0.05586 0.06913 0.07615 0.09012 0.09708 0.10770 0.11002 0.11102 0.12463 0.12795 0.13570 0.14701 0.15048 0.16431 0.16857 0.17675 0.18245 0.18989 0.19911 0.20524 0.20709 0.21128 0.21705 0.21932 0.22481 0.23007 0.23108 0.23980 0.24386 0.24983 0.25802 0.26456 0.27319 0.27385 0.28132 0.28919 0.29326 0.29990 0.31338 0.32054 0.32334 0.32970 0.33256 0.34790 0.36269 0.36691 0.37543 0.39805 0.40450 0.42483 0.44634 0.46050 0.46843 0.47649 0.48670 0.49267 0.50161 0.50666 0.51059 0.52209 0.53160 0.53776 0.55023 0.55986 0.56799 0.57427 0.59106 0.60187 0.60719 0.62121 0.62496 0.65404 0.66654 0.68024 0.79138 0.90844 0.91953 0.93474 0.93738 0.94379 0.94768 0.95852 0.96962 0.97564 0.98878 1.00470 1.00682 1.01813 1.02792 1.03290 1.04060 1.06103 1.07584 1.08135 1.10319 1.11327 1.13588 1.17334 1.20722 1.22454 1.23237 1.24275 1.27009 1.28678 1.29573 1.30996 1.33444 1.34632 1.35902 1.36196 1.36739 1.38809 1.39426 1.39952 1.41131 1.41462 1.42044 1.42870 1.44351 1.45264 1.46437 1.47525 1.49798 1.50190 1.51151 1.53356 1.54227 1.54652 1.56056 1.57740 1.58414 1.60436 1.62215 1.64763 1.66368 1.67396 1.69617 1.72264 1.74123 1.75993 1.77105 1.78677 1.82061 1.83237 1.98528 2.00066 2.01750 2.04961 2.05484 2.09153 2.10891 2.13400 2.14895 2.16847 2.18286 2.20537 2.23053 2.26121 2.29219 2.32097 2.34615 2.37166 2.41695 2.43691 2.44774 2.46883 2.49297 2.60662 2.62664 2.62989 2.66141 2.68527 2.71137 2.73003 2.77807 2.78244 2.81869 2.82448 2.90781 3.05048 3.07000 3.07713 3.09997 3.10344 3.10551 3.11325 3.12223 3.13234 3.13710 3.15736 3.18095 3.19142 3.26995 3.27880 3.28146 3.29829 3.30708 3.31815 3.33285 3.47686 3.50158 3.63106 3.65824 3.67081 3.70133 3.71489 3.78584 3.80124 3.80883 3.81545 3.83563 3.84267 3.85566 3.86185 3.87336 3.87976 3.88577 3.89096 3.90633 3.91001 3.93343 3.95736 3.99706 4.09379 4.23957 4.24050 4.36167 4.65472 4.67549 4.95130 4.96014 4.97137 4.98060 5.01640 5.06364 5.21015 5.29114 5.34757 5.38021 5.40565 5.43712 5.45287 5.54088 5.61512 5.62385 5.63393 5.66054 5.68000 5.68877 5.72582 6.31926 6.34422 6.34634 6.38176 6.41805 6.45213 6.48704 6.63555 6.66705 14.55725 49.86372 49.87949 49.88117 49.90908 49.91450 49.92937 49.94867 66.83160 66.84319 66.86006 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 -0.659854 0.431016 0.444225 0.358399 -0.590145 0.349405 -1.063879 0.534340 0.295465 0.338141 -0.576321 0.299501 -0.677845 0.305453 0.318347 -0.617786 0.322530 0.367218 -0.728073 0.397448 0.320633 1.166511 -0.460859 -0.519802 -0.354070 -0.00000 1.66331466e+00 9.22878980e-01 -8.42923338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2277 2.3457 -2.1425 5.2883 -74.0489 -67.0543 -64.5765 5.3677 -15.2625 -10.6448 -5.4890 1.5056 3.9834 5.3677 -15.2625 -10.6448 58.0014 41.2556 -23.6447 -2.7102 8.4021 -20.9553 -8.9987 8.7140 -22.1708 -6.5492 -1425.2828 -768.8094 -626.4708 26.2798 -147.5730 42.4158 -91.8603 -74.5504 -56.8965 -369.8081 -297.1782 -242.5585 -20.8869 -8.9100 24.0039 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0322553 2.754E-9 2.862E-5 -3.9070922,9.3358274,-5.4287352,-11.840735,2.4447604,2.9212631 C01 [X(B1F3H14O7)] 1.6688876 -1.188831 -0.361021 0.000033903 -0.000000647 -0.000063429 0.000012507 0.000016179 -0.000003979 -0.000086164 0.000022360 0.000074785 0.000009383 -0.000021810 -0.000037571 -0.000011417 0.000021722 -0.000019715 -0.000029473 0.000003819 0.000008270 -0.000009867 -0.000045963 0.000003361 0.000037336 0.000035767 0.000007400 0.000010325 -0.000028424 0.000007060 0.000025377 0.000020224 0.000006081 0.000003131 0.000023408 0.000014060 -0.000016575 -0.000022880 0.000011864 0.000062240 -0.000002733 0.000008357 -0.000047461 0.000003005 0.000004470 -0.000030718 -0.000012526 -0.000022456 0.000009069 -0.000012125 0.000019169 0.000014025 -0.000003713 -0.000016568 0.000013191 -0.000008729 -0.000005588 -0.000007621 0.000037838 0.000009697 -0.000001247 0.000014893 0.000000547 0.000020411 -0.000010564 0.000006389 0.000042983 -0.000024210 0.000071701 0.000020282 -0.000019374 -0.000038255 0.000008048 0.000020567 -0.000027743 -0.000081671 -0.000006083 -0.000017909 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:.7147,2.0146,1.0585;.8578,1.276,1.7582;1.4943,1.8817,.3725;1.6784,-.5686,1.993;.6449,.6116,-2.3798;-.1705,.7987,-1.8822;-1.3178,1.2322,-.3092;-.1452,1.7748,.5624;.6995,-.3544,-2.4032;-2.0143,1.8683,-.5028;1.0807,-.0312,2.5471;.2035,-.4348,2.4448;.7829,-2.1463,-1.2672;-.1273,-1.8884,-1.0047;.7198,-3.0343,-1.6325;2.508,1.447,-.6116;2.842,.5929,-.2842;1.9584,1.2087,-1.3991;2.6421,-1.1933,.4959;2.025,-1.6454,-.1253;3.3888,-1.7864,.6271;-1.934,-.0497,.1348;-1.5829,-1.0623,-.8196;-1.3487,-.4263,1.3704;-3.3013,.0825,.2249; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF3 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:.7147,2.0146,1.0585;.8578,1.276,1.7582;1.4943,1.8817,.3725;1.6784,-.5686,1.993;.6449,.6116,-2.3798;-.1705,.7987,-1.8822;-1.3178,1.2322,-.3092;-.1452,1.7748,.5624;.6995,-.3544,-2.4032;-2.0143,1.8683,-.5028;1.0807,-.0312,2.5471;.2035,-.4348,2.4448;.7829,-2.1463,-1.2672;-.1273,-1.8884,-1.0047;.7198,-3.0343,-1.6325;2.508,1.447,-.6116;2.842,.5929,-.2842;1.9584,1.2087,-1.3991;2.6421,-1.1933,.4959;2.025,-1.6454,-.1253;3.3888,-1.7864,.6271;-1.934,-.0497,.1348;-1.5829,-1.0623,-.8196;-1.3487,-.4263,1.3704;-3.3013,.0825,.2249; Optimization 7H2O-BF3/ CONF3 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/CONF3/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 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 18 8 10 22 12 14 15 20 23 17 18 20 21 23 24 25 1.0274 1.0469 1.0213 1.543 1.4782 0.9763 1.8869 0.9734 0.9678 1.7446 1.5585 0.963 1.49 0.9711 0.9818 0.9623 1.76 1.6838 0.9738 0.9894 0.9854 0.9625 1.4352 1.4181 1.3766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 11 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 4 4 20 7 7 7 23 23 24 14 1 1 1 4 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 19 9 18 18 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 22 104.5545 106.2199 106.1889 160.9577 104.568 106.1144 108.2228 115.2584 116.3628 109.2125 105.3426 99.6591 105.3321 106.447 113.9584 123.7278 105.6233 102.6956 104.2999 109.3989 119.4728 106.7996 107.9195 108.5057 110.3467 106.9213 110.7494 112.2347 129.1049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 1 13 5 13 1 1 1 13 5 13 2 3 8 14 18 20 2 3 8 14 18 20 11 16 7 23 16 19 11 16 7 23 16 19 13 4 5 1 7 7 13 4 5 1 7 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.8141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.4851 172.0305 171.8741 163.5948 169.5392 179.1328 173.0484 174.8146 165.3769 170.4526 183.6879 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 19 19 11 11 6 6 9 9 8 8 8 10 10 10 14 14 15 15 15 20 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 19 19 16 16 16 16 22 22 22 22 22 22 19 19 19 19 23 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 2 12 20 21 3 17 3 17 23 24 25 23 24 25 4 21 4 21 22 22 14 14 14 134.1052 1.7333 -117.285 110.343 -15.1305 -122.6733 94.0638 -13.479 7.7228 115.2049 -101.9592 5.5229 -16.5832 88.2277 -73.5766 162.9893 -1.536 105.0004 -110.3625 -3.8261 -110.3756 5.1434 128.4906 117.0129 -127.4681 -4.1209 11.562 144.936 -121.9619 11.4121 153.7565 6.3291 77.3019 -39.253 -161.8154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00095 0.00164 0.00216 0.00350 0.00483 0.00552 0.00660 0.00682 0.00837 0.01074 0.01146 0.01226 0.01358 0.01500 0.01680 0.01780 0.01856 0.01928 0.02079 0.02272 0.02387 0.02561 0.02730 0.03148 0.03238 0.03541 0.03598 0.03768 0.04163 0.04388 0.04904 0.05440 0.05961 0.06230 0.06491 0.07530 0.07796 0.08382 0.08581 0.08866 0.09790 0.10245 0.11911 0.14839 0.15019 0.16279 0.18068 0.23075 0.25027 0.27785 0.30873 0.32244 0.35616 0.39111 0.40995 0.45375 0.46149 0.47278 0.48206 0.48369 0.48748 0.50312 0.51185 0.53518 0.53871 0.53994 0.85543 1.34956 Angle between quadratic step and forces= 77.36 degrees. 1 2 3 0.00153668 0.00000624 0.00000000 0.00000458 0.00000066 0.00000066 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 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 1.94148 1.97829 1.92997 2.91576 2.79347 1.84490 3.56574 1.83942 1.82888 3.29688 2.94521 1.81979 2.81570 1.83509 1.85533 1.81851 3.32598 3.18194 1.84013 1.86968 1.86220 1.81895 2.71212 2.67981 2.60131 1.82482 1.85389 1.85335 2.80924 1.82506 1.85205 1.88884 2.01164 2.03091 1.90612 1.83858 1.73938 1.83839 1.85785 1.98895 2.15946 1.84347 1.79238 1.82038 1.90937 2.08519 1.86401 1.88355 1.89378 1.92591 1.86613 1.93294 1.95886 2.25331 2.92891 3.01043 3.00250 2.99977 2.85527 2.95902 3.12646 3.02026 3.05109 2.88637 2.97496 3.20596 2.34058 0.03025 -2.04701 1.92585 -0.26408 -2.14105 1.64172 -0.23525 0.13479 2.01070 -1.77952 0.09639 -0.28943 1.53986 -1.28415 2.84470 -0.02681 1.83260 -1.92619 -0.06678 -1.92642 0.08977 2.24258 2.04226 -2.22474 -0.07192 0.20180 2.52961 -2.12864 0.19918 2.68356 0.11046 1.34917 -0.68509 -2.82421 -0.00001 -0.00010 -0.00003 0.00001 0.00002 0.00003 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00003 0.00008 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00004 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00000 0.00004 0.00002 -0.00004 -0.00000 0.00002 -0.00001 -0.00000 -0.00004 -0.00003 0.00003 0.00003 -0.00001 0.00002 -0.00000 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00006 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00101 0.00006 -0.00084 0.00256 0.00016 -0.00255 0.00002 0.00007 0.00167 -0.00025 -0.00001 0.00010 0.00006 0.00011 0.00004 0.00069 -0.00085 -0.00007 -0.00011 -0.00004 0.00005 0.00024 -0.00030 0.00020 -0.00034 -0.00053 -0.00006 0.00171 -0.00006 0.00038 -0.00083 -0.00108 0.00164 0.00030 0.00008 0.00112 0.00019 -0.00017 -0.00048 0.00262 0.00085 -0.00005 -0.00006 -0.00036 -0.00076 -0.00001 -0.00028 0.00006 0.00000 0.00019 -0.00022 0.00023 0.00236 -0.00040 -0.00070 0.00070 -0.00035 -0.00042 -0.00076 0.00044 -0.00019 -0.00087 0.00014 -0.00017 -0.00073 0.00147 0.00064 0.00088 0.00005 -0.00086 -0.00132 -0.00124 -0.00170 -0.00090 -0.00081 -0.00004 0.00005 0.00474 0.00606 -0.00570 -0.00476 -0.00064 0.00016 -0.00041 0.00039 0.00178 0.00189 0.00222 0.00153 0.00164 0.00197 -0.00044 -0.00201 -0.00247 -0.00404 0.00315 0.00008 -0.00123 -0.00126 -0.00153 0.00027 -0.00101 0.00006 -0.00084 0.00256 0.00016 -0.00255 0.00002 0.00007 0.00167 -0.00025 -0.00001 0.00010 0.00006 0.00011 0.00004 0.00069 -0.00085 -0.00007 -0.00011 -0.00004 0.00005 0.00024 -0.00030 0.00020 -0.00034 -0.00053 -0.00006 0.00171 -0.00006 0.00038 -0.00083 -0.00108 0.00164 0.00030 0.00008 0.00112 0.00019 -0.00017 -0.00049 0.00262 0.00085 -0.00005 -0.00006 -0.00036 -0.00076 -0.00001 -0.00028 0.00006 0.00000 0.00019 -0.00022 0.00023 0.00236 -0.00040 -0.00070 0.00070 -0.00035 -0.00042 -0.00076 0.00044 -0.00019 -0.00087 0.00015 -0.00017 -0.00073 0.00147 0.00064 0.00088 0.00006 -0.00086 -0.00132 -0.00124 -0.00170 -0.00090 -0.00081 -0.00004 0.00005 0.00474 0.00606 -0.00570 -0.00476 -0.00064 0.00016 -0.00041 0.00039 0.00178 0.00189 0.00222 0.00153 0.00164 0.00197 -0.00044 -0.00201 -0.00247 -0.00404 0.00315 0.00008 -0.00123 -0.00126 -0.00153 1.94174 1.97728 1.93003 2.91492 2.79603 1.84506 3.56319 1.83944 1.82896 3.29855 2.94496 1.81978 2.81580 1.83515 1.85543 1.81854 3.32667 3.18109 1.84006 1.86957 1.86216 1.81900 2.71237 2.67951 2.60151 1.82448 1.85336 1.85328 2.81095 1.82499 1.85242 1.88801 2.01056 2.03256 1.90642 1.83865 1.74050 1.83858 1.85768 1.98846 2.16207 1.84432 1.79233 1.82032 1.90901 2.08443 1.86400 1.88327 1.89384 1.92592 1.86632 1.93272 1.95910 2.25567 2.92851 3.00973 3.00320 2.99942 2.85485 2.95825 3.12690 3.02007 3.05022 2.88652 2.97478 3.20523 2.34205 0.03089 -2.04613 1.92590 -0.26493 -2.14237 1.64049 -0.23695 0.13389 2.00990 -1.77957 0.09644 -0.28469 1.54593 -1.28986 2.83994 -0.02745 1.83277 -1.92660 -0.06639 -1.92463 0.09166 2.24481 2.04379 -2.22310 -0.06995 0.20135 2.52760 -2.13111 0.19513 2.68670 0.11054 1.34794 -0.68635 -2.82574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000024 0.005227 0.001540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.121095e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 826.3166782236 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) -0.0277082070 0.000000 1.027386 0.000000 1.046866 1.640736 0.000000 2.911123 2.032475 2.943423 0.000000 3.714207 4.196404 3.147999 4.645671 0.000000 3.303028 3.812869 3.004700 4.506137 0.973381 0.000000 2.571720 3.001530 2.965480 4.185675 2.919709 1.994648 0.000000 1.021296 1.638518 1.653829 3.295968 3.260927 2.632393 1.558538 0.000000 4.194725 4.472179 3.651887 4.508935 0.967803 1.535583 3.312359 3.747204 0.000000 3.147526 3.703021 3.616156 5.079757 3.489110 2.538999 0.962990 2.153422 3.989605 0.000000 2.556336 1.542952 2.925554 0.976280 4.987751 4.676902 3.937933 2.950150 4.975486 4.742320 0.000000 2.860546 1.956147 3.365535 1.548384 4.956496 4.514956 3.560567 2.923605 4.874000 4.348763 0.971088 0.000000 4.767236 4.568448 4.406756 3.730931 2.977070 3.156010 4.092069 4.425340 2.123308 4.952390 4.371681 4.128443 0.000000 4.494327 4.314794 4.328934 3.740156 2.955809 2.827041 3.411587 3.984323 2.234368 4.233851 4.186211 3.757890 0.981796 0.000000 5.721299 5.485890 5.365387 4.488119 3.722463 3.942988 4.909815 5.356622 2.788622 5.726063 5.159355 4.863020 0.962311 1.557229 0.000000 2.515433 2.892813 1.478242 3.396292 2.701018 3.034649 3.843713 2.919756 3.118524 4.543216 3.768244 4.265437 4.039482 4.268944 4.931742 0.000000 2.889540 2.928316 1.977047 2.808694 3.036351 3.416366 4.208726 3.322172 3.158790 5.025814 3.392352 3.932674 3.565076 3.936125 4.413505 0.973755 0.000000 2.869855 3.344301 1.951143 3.839739 1.744634 2.221240 3.452817 2.931358 2.244192 4.125666 4.228516 4.533976 3.557472 3.754710 4.426327 0.989394 1.550170 0.000000 3.784415 3.297655 3.284551 1.886907 3.939036 4.187403 4.712961 4.072203 3.589154 5.661588 2.827760 3.212617 2.733755 3.225662 3.408087 2.866259 1.959325 3.134967 0.000000 4.063688 3.666642 3.601364 2.401392 3.475855 3.725696 4.414591 4.108542 2.934705 5.367039 3.261777 3.374759 1.760034 2.337741 2.429941 3.167417 2.388064 3.126196 0.985433 0.000000 4.667339 4.130777 4.136289 2.504821 4.724490 5.064400 5.669246 5.017465 4.297151 6.620236 3.477718 3.908613 3.241697 3.877683 3.713086 3.572796 2.605862 3.888732 0.962548 1.563929 0.000000 3.482851 3.491020 3.942059 4.095325 3.662144 2.810364 1.490005 2.590665 3.670136 2.022823 3.861132 3.170703 3.707176 2.818421 4.367418 4.746440 4.837283 4.368938 4.730696 4.276438 5.620583 0.000000 4.274800 4.250899 4.422373 4.334819 3.193588 2.566577 2.365547 3.467904 2.866734 2.979162 4.415128 3.773810 2.640493 1.683810 3.138754 4.803665 4.754635 4.246687 4.427026 3.720080 5.228283 1.435194 0.000000 3.211374 2.813733 3.795402 3.093768 4.372113 3.669893 2.360597 2.635561 4.294206 3.035981 2.728220 1.887816 3.802491 3.044758 4.483072 4.723531 4.619406 4.613076 4.156929 3.886547 4.984620 1.418095 2.292493 0.000000 4.533870 4.590574 5.124051 5.324176 4.757783 3.841165 2.354002 3.597049 4.806666 2.318426 4.960575 4.180741 4.886119 3.933201 5.416023 6.025698 6.185452 5.618724 6.084809 5.610458 6.957814 1.376552 2.313984 2.320178 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:.6816,-1.9185,1.1619;.8163,-2.134,.1664;1.4639,-1.264,1.3976;1.6241,-1.3795,-1.5392;.6212,1.7492,1.7453;-.1956,1.2277,1.6539;-1.3485,-.3407,1.2184;-.1771,-1.3688,1.221;.67,2.2699,.931;-2.04,-.504,1.8684;1.0269,-2.1313,-1.3621;.1476,-1.8334,-1.6471;.7361,2.2274,-1.1909;-.1739,1.8704,-1.099;.6693,3.0003,-1.7603;2.4801,-.1984,1.5278;2.8071,-.036,.6251;1.9333,.5992,1.7368;2.5919,.2233,-1.305;1.9752,.9896,-1.3646;3.3341,.4176,-1.8863;-1.9751,-.0549,-.1029;-1.6252,1.2858,-.4768;-1.3987,-.917,-1.0702;-3.3419,-.1987,-.0255; 0.8263747 0.5506635 0.5063467 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= 1.60D-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 -860.032255303046 -860.032255303 1 8.574074111072e+02 -3.692399995278e+03 1.148671358851e+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= 3.58D+01 1.05D+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= 2.11D+00 1.78D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 6.72D-02 1.72D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 2.02D-04 1.46D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.96D-07 5.52D-05. 57 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.88D-10 1.18D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.07D-13 2.87D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.95D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 437 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.303 0.568 73.375 -2.881 -0.145 72.133 92.956 0.904 87.862 -4.041 -1.174 87.096 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4041.600S Mon Apr 24 21:38:01 2023 -24.65075 -24.64616 -24.63362 -19.19499 -19.17382 -19.17166 -19.15406 -19.14923 -19.14730 -19.13854 -6.86150 -1.20107 -1.15946 -1.15514 -1.10305 -1.06735 -1.05489 -1.04589 -1.03953 -1.03111 -1.02112 -0.59902 -0.59521 -0.59042 -0.58905 -0.57884 -0.56542 -0.55711 -0.54910 -0.52750 -0.50836 -0.50033 -0.46994 -0.46118 -0.44165 -0.43498 -0.43288 -0.42842 -0.41892 -0.41010 -0.40659 -0.39193 -0.38899 -0.37168 -0.36979 -0.36531 -0.36430 -0.35163 -0.34998 -0.34437 -0.33036 -0.02912 0.00108 0.01157 0.03161 0.04410 0.05586 0.06913 0.07615 0.09012 0.09708 0.10770 0.11002 0.11102 0.12463 0.12795 0.13570 0.14701 0.15048 0.16431 0.16857 0.17675 0.18245 0.18989 0.19911 0.20524 0.20709 0.21128 0.21705 0.21932 0.22481 0.23007 0.23108 0.23980 0.24386 0.24983 0.25802 0.26456 0.27319 0.27385 0.28132 0.28919 0.29326 0.29990 0.31338 0.32054 0.32334 0.32970 0.33256 0.34790 0.36269 0.36691 0.37543 0.39805 0.40450 0.42483 0.44634 0.46050 0.46843 0.47649 0.48670 0.49267 0.50161 0.50666 0.51059 0.52209 0.53160 0.53776 0.55023 0.55986 0.56799 0.57427 0.59106 0.60187 0.60719 0.62121 0.62496 0.65404 0.66654 0.68024 0.79138 0.90844 0.91953 0.93474 0.93738 0.94379 0.94768 0.95852 0.96962 0.97564 0.98878 1.00470 1.00682 1.01813 1.02792 1.03290 1.04060 1.06103 1.07584 1.08135 1.10319 1.11327 1.13588 1.17334 1.20722 1.22454 1.23237 1.24275 1.27009 1.28678 1.29573 1.30996 1.33444 1.34632 1.35902 1.36196 1.36739 1.38809 1.39426 1.39952 1.41131 1.41462 1.42044 1.42870 1.44351 1.45264 1.46437 1.47525 1.49798 1.50190 1.51151 1.53356 1.54227 1.54652 1.56056 1.57740 1.58414 1.60436 1.62215 1.64763 1.66368 1.67396 1.69617 1.72264 1.74123 1.75993 1.77105 1.78677 1.82061 1.83237 1.98528 2.00066 2.01750 2.04961 2.05484 2.09153 2.10891 2.13400 2.14895 2.16847 2.18286 2.20537 2.23053 2.26121 2.29219 2.32097 2.34615 2.37166 2.41695 2.43691 2.44774 2.46883 2.49297 2.60662 2.62664 2.62989 2.66141 2.68527 2.71137 2.73003 2.77807 2.78244 2.81869 2.82448 2.90781 3.05048 3.07000 3.07713 3.09997 3.10344 3.10551 3.11325 3.12223 3.13234 3.13710 3.15736 3.18095 3.19142 3.26995 3.27880 3.28146 3.29829 3.30708 3.31815 3.33285 3.47686 3.50158 3.63106 3.65824 3.67081 3.70133 3.71489 3.78584 3.80124 3.80883 3.81545 3.83563 3.84267 3.85566 3.86185 3.87336 3.87976 3.88577 3.89096 3.90633 3.91001 3.93343 3.95736 3.99706 4.09379 4.23957 4.24050 4.36167 4.65472 4.67549 4.95130 4.96014 4.97137 4.98060 5.01640 5.06364 5.21015 5.29114 5.34757 5.38021 5.40565 5.43712 5.45287 5.54088 5.61512 5.62385 5.63393 5.66054 5.68000 5.68877 5.72582 6.31926 6.34422 6.34634 6.38176 6.41805 6.45213 6.48704 6.63555 6.66705 14.55725 49.86372 49.87949 49.88117 49.90908 49.91450 49.92937 49.94867 66.83160 66.84319 66.86006 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 -0.659854 0.431017 0.444225 0.358399 -0.590145 0.349405 -1.063879 0.534340 0.295465 0.338141 -0.576321 0.299501 -0.677845 0.305453 0.318347 -0.617786 0.322530 0.367218 -0.728073 0.397448 0.320633 1.166511 -0.460859 -0.519802 -0.354070 -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 0.749728 0.054726 -0.725738 0.081580 -0.054046 0.071963 -0.009992 1.166511 -0.460859 -0.519802 -0.354070 0.00000 1.66331474e+00 9.22879200e-01 -8.42923717e-01 7.93033950e+01 5.68364367e-01 7.33747565e+01 -2.88142600e+00 -1.45129139e-01 7.21334414e+01 -3.2541 -0.0006 0.0006 0.0009 2.8945 6.0670 26.8931 53.9824 62.9541 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 26.8761 53.9818 62.9539 79.8142 82.8280 96.1952 117.6108 120.3565 147.1023 158.3122 167.2651 184.7457 215.9780 242.6496 261.5067 272.1266 285.9823 327.5824 333.9832 342.4993 356.4267 390.9055 394.4253 419.7273 465.0189 492.1083 501.2439 503.2188 511.7676 521.1127 581.0833 624.0313 634.0985 680.0756 706.4301 729.0542 742.4965 802.3193 835.0599 849.0824 917.2183 955.2917 988.6123 999.6391 1034.4109 1044.8850 1236.4453 1446.9350 1647.0597 1664.9549 1682.8909 1696.4698 1731.7047 1793.1270 1849.3664 2346.5120 2666.2086 2886.4108 3360.7248 3415.1881 3516.1211 3604.4334 3659.0714 3670.8556 3736.9690 3781.5170 3856.2421 3872.1605 3877.0555 12.6993 6.8790 6.5322 7.1551 7.2367 7.2572 5.7943 6.7599 4.8574 4.9794 6.3062 5.9032 5.3993 5.9882 6.6537 2.5132 1.5917 4.6725 1.2228 6.4243 3.7748 1.3984 3.2235 1.2452 1.1058 2.7513 1.4433 1.0644 5.8851 6.6975 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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:.7147,2.0146,1.0585;.8578,1.276,1.7582;1.4943,1.8817,.3725;1.6784,-.5686,1.993;.6449,.6116,-2.3798;-.1705,.7987,-1.8822;-1.3178,1.2322,-.3092;-.1452,1.7748,.5624;.6995,-.3544,-2.4032;-2.0143,1.8683,-.5028;1.0807,-.0312,2.5471;.2035,-.4348,2.4448;.7829,-2.1463,-1.2672;-.1273,-1.8884,-1.0047;.7198,-3.0343,-1.6325;2.508,1.447,-.6116;2.842,.5929,-.2842;1.9584,1.2087,-1.3991;2.6421,-1.1933,.4959;2.025,-1.6454,-.1253;3.3888,-1.7864,.6271;-1.934,-.0497,.1348;-1.5829,-1.0623,-.8196;-1.3487,-.4263,1.3704;-3.3013,.0825,.2249; Gaussian 16 24-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:.7147,2.0146,1.0585;.8578,1.276,1.7582;1.4943,1.8817,.3725;1.6784,-.5686,1.993;.6449,.6116,-2.3798;-.1705,.7987,-1.8822;-1.3178,1.2322,-.3092;-.1452,1.7748,.5624;.6995,-.3544,-2.4032;-2.0143,1.8683,-.5028;1.0807,-.0312,2.5471;.2035,-.4348,2.4448;.7829,-2.1463,-1.2672;-.1273,-1.8884,-1.0047;.7198,-3.0343,-1.6325;2.508,1.447,-.6116;2.842,.5929,-.2842;1.9584,1.2087,-1.3991;2.6421,-1.1933,.4959;2.025,-1.6454,-.1253;3.3888,-1.7864,.6271;-1.934,-.0497,.1348;-1.5829,-1.0623,-.8196;-1.3487,-.4263,1.3704;-3.3013,.0825,.2249; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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/ CONF3 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 51 826.3166782236 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) -0.0277082070 0.000000 1.027386 0.000000 1.046866 1.640736 0.000000 2.911123 2.032475 2.943423 0.000000 3.714207 4.196404 3.147999 4.645671 0.000000 3.303028 3.812869 3.004700 4.506137 0.973381 0.000000 2.571720 3.001530 2.965480 4.185675 2.919709 1.994648 0.000000 1.021296 1.638518 1.653829 3.295968 3.260927 2.632393 1.558538 0.000000 4.194725 4.472179 3.651887 4.508935 0.967803 1.535583 3.312359 3.747204 0.000000 3.147526 3.703021 3.616156 5.079757 3.489110 2.538999 0.962990 2.153422 3.989605 0.000000 2.556336 1.542952 2.925554 0.976280 4.987751 4.676902 3.937933 2.950150 4.975486 4.742320 0.000000 2.860546 1.956147 3.365535 1.548384 4.956496 4.514956 3.560567 2.923605 4.874000 4.348763 0.971088 0.000000 4.767236 4.568448 4.406756 3.730931 2.977070 3.156010 4.092069 4.425340 2.123308 4.952390 4.371681 4.128443 0.000000 4.494327 4.314794 4.328934 3.740156 2.955809 2.827041 3.411587 3.984323 2.234368 4.233851 4.186211 3.757890 0.981796 0.000000 5.721299 5.485890 5.365387 4.488119 3.722463 3.942988 4.909815 5.356622 2.788622 5.726063 5.159355 4.863020 0.962311 1.557229 0.000000 2.515433 2.892813 1.478242 3.396292 2.701018 3.034649 3.843713 2.919756 3.118524 4.543216 3.768244 4.265437 4.039482 4.268944 4.931742 0.000000 2.889540 2.928316 1.977047 2.808694 3.036351 3.416366 4.208726 3.322172 3.158790 5.025814 3.392352 3.932674 3.565076 3.936125 4.413505 0.973755 0.000000 2.869855 3.344301 1.951143 3.839739 1.744634 2.221240 3.452817 2.931358 2.244192 4.125666 4.228516 4.533976 3.557472 3.754710 4.426327 0.989394 1.550170 0.000000 3.784415 3.297655 3.284551 1.886907 3.939036 4.187403 4.712961 4.072203 3.589154 5.661588 2.827760 3.212617 2.733755 3.225662 3.408087 2.866259 1.959325 3.134967 0.000000 4.063688 3.666642 3.601364 2.401392 3.475855 3.725696 4.414591 4.108542 2.934705 5.367039 3.261777 3.374759 1.760034 2.337741 2.429941 3.167417 2.388064 3.126196 0.985433 0.000000 4.667339 4.130777 4.136289 2.504821 4.724490 5.064400 5.669246 5.017465 4.297151 6.620236 3.477718 3.908613 3.241697 3.877683 3.713086 3.572796 2.605862 3.888732 0.962548 1.563929 0.000000 3.482851 3.491020 3.942059 4.095325 3.662144 2.810364 1.490005 2.590665 3.670136 2.022823 3.861132 3.170703 3.707176 2.818421 4.367418 4.746440 4.837283 4.368938 4.730696 4.276438 5.620583 0.000000 4.274800 4.250899 4.422373 4.334819 3.193588 2.566577 2.365547 3.467904 2.866734 2.979162 4.415128 3.773810 2.640493 1.683810 3.138754 4.803665 4.754635 4.246687 4.427026 3.720080 5.228283 1.435194 0.000000 3.211374 2.813733 3.795402 3.093768 4.372113 3.669893 2.360597 2.635561 4.294206 3.035981 2.728220 1.887816 3.802491 3.044758 4.483072 4.723531 4.619406 4.613076 4.156929 3.886547 4.984620 1.418095 2.292493 0.000000 4.533870 4.590574 5.124051 5.324176 4.757783 3.841165 2.354002 3.597049 4.806666 2.318426 4.960575 4.180741 4.886119 3.933201 5.416023 6.025698 6.185452 5.618724 6.084809 5.610458 6.957814 1.376552 2.313984 2.320178 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:.6816,-1.9185,1.1619;.8163,-2.134,.1664;1.4639,-1.264,1.3976;1.6241,-1.3795,-1.5392;.6212,1.7492,1.7453;-.1956,1.2277,1.6539;-1.3485,-.3407,1.2184;-.1771,-1.3688,1.221;.67,2.2699,.931;-2.04,-.504,1.8684;1.0269,-2.1313,-1.3621;.1476,-1.8334,-1.6471;.7361,2.2274,-1.1909;-.1739,1.8704,-1.099;.6693,3.0003,-1.7603;2.4801,-.1984,1.5278;2.8071,-.036,.6251;1.9333,.5992,1.7368;2.5919,.2233,-1.305;1.9752,.9896,-1.3646;3.3341,.4176,-1.8863;-1.9751,-.0549,-.1029;-1.6252,1.2858,-.4768;-1.3987,-.917,-1.0702;-3.3419,-.1987,-.0255; 0.8263747 0.5506635 0.5063467 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= 1.60D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032255303089 -860.032255303 1 8.574074119451e+02 -3.692399995526e+03 1.148671358261e+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. PT44.900S Mon Apr 24 21:38:07 2023 -24.65075 -24.64616 -24.63362 -19.19498 -19.17382 -19.17166 -19.15406 -19.14923 -19.14730 -19.13854 -6.86150 -1.20107 -1.15946 -1.15514 -1.10305 -1.06735 -1.05489 -1.04589 -1.03953 -1.03111 -1.02112 -0.59902 -0.59521 -0.59042 -0.58905 -0.57884 -0.56542 -0.55711 -0.54910 -0.52750 -0.50836 -0.50033 -0.46994 -0.46118 -0.44165 -0.43498 -0.43288 -0.42842 -0.41892 -0.41010 -0.40659 -0.39193 -0.38899 -0.37168 -0.36979 -0.36531 -0.36430 -0.35163 -0.34998 -0.34437 -0.33036 -0.02912 0.00108 0.01157 0.03161 0.04410 0.05586 0.06913 0.07615 0.09012 0.09708 0.10770 0.11002 0.11102 0.12463 0.12795 0.13570 0.14701 0.15048 0.16431 0.16857 0.17675 0.18245 0.18989 0.19911 0.20524 0.20709 0.21128 0.21705 0.21932 0.22481 0.23007 0.23108 0.23980 0.24386 0.24983 0.25802 0.26456 0.27319 0.27385 0.28132 0.28919 0.29326 0.29990 0.31338 0.32054 0.32334 0.32970 0.33256 0.34790 0.36269 0.36691 0.37543 0.39805 0.40450 0.42483 0.44634 0.46050 0.46843 0.47649 0.48670 0.49267 0.50161 0.50666 0.51059 0.52209 0.53160 0.53776 0.55023 0.55986 0.56799 0.57427 0.59106 0.60187 0.60719 0.62121 0.62496 0.65404 0.66654 0.68024 0.79138 0.90844 0.91953 0.93474 0.93738 0.94379 0.94768 0.95852 0.96962 0.97564 0.98878 1.00470 1.00682 1.01813 1.02792 1.03290 1.04060 1.06103 1.07584 1.08135 1.10319 1.11327 1.13588 1.17334 1.20722 1.22454 1.23237 1.24275 1.27009 1.28678 1.29573 1.30996 1.33444 1.34632 1.35902 1.36196 1.36739 1.38809 1.39426 1.39952 1.41131 1.41462 1.42044 1.42870 1.44351 1.45264 1.46437 1.47525 1.49798 1.50190 1.51151 1.53356 1.54227 1.54652 1.56056 1.57740 1.58414 1.60436 1.62215 1.64763 1.66368 1.67396 1.69617 1.72264 1.74123 1.75993 1.77105 1.78677 1.82061 1.83237 1.98528 2.00066 2.01750 2.04961 2.05484 2.09153 2.10891 2.13400 2.14895 2.16847 2.18286 2.20537 2.23053 2.26121 2.29219 2.32097 2.34615 2.37166 2.41695 2.43691 2.44774 2.46883 2.49297 2.60662 2.62664 2.62989 2.66141 2.68527 2.71137 2.73003 2.77807 2.78244 2.81869 2.82448 2.90781 3.05048 3.07000 3.07713 3.09997 3.10344 3.10551 3.11325 3.12223 3.13234 3.13710 3.15736 3.18095 3.19142 3.26995 3.27880 3.28146 3.29829 3.30708 3.31815 3.33285 3.47686 3.50158 3.63106 3.65824 3.67081 3.70133 3.71489 3.78584 3.80124 3.80883 3.81545 3.83563 3.84267 3.85566 3.86185 3.87336 3.87976 3.88577 3.89096 3.90633 3.91001 3.93343 3.95736 3.99706 4.09379 4.23957 4.24050 4.36167 4.65472 4.67549 4.95130 4.96014 4.97137 4.98060 5.01640 5.06364 5.21015 5.29114 5.34757 5.38021 5.40565 5.43712 5.45287 5.54088 5.61512 5.62385 5.63393 5.66054 5.68000 5.68877 5.72582 6.31926 6.34422 6.34634 6.38176 6.41805 6.45213 6.48704 6.63555 6.66705 14.55725 49.86372 49.87949 49.88117 49.90908 49.91450 49.92937 49.94867 66.83160 66.84319 66.86006 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 -0.659853 0.431016 0.444225 0.358399 -0.590144 0.349405 -1.063879 0.534340 0.295465 0.338141 -0.576321 0.299501 -0.677845 0.305453 0.318347 -0.617786 0.322530 0.367218 -0.728073 0.397448 0.320633 1.166511 -0.460859 -0.519802 -0.354070 -0.00000 4.2277 2.3457 -2.1425 5.2883 -74.0489 -67.0543 -64.5764 5.3677 -15.2625 -10.6448 -5.4890 1.5056 3.9834 5.3677 -15.2625 -10.6448 58.0014 41.2556 -23.6447 -2.7102 8.4021 -20.9553 -8.9987 8.7140 -22.1708 -6.5492 -1425.2828 -768.8094 -626.4708 26.2798 -147.5730 42.4158 -91.8603 -74.5504 -56.8965 -369.8081 -297.1782 -242.5585 -20.8869 -8.9100 24.0039 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0322553 RMSD=2.064e-09 Dipole=1.6688875,-1.1888308,-0.361021 Quadrupole=-3.9070928,9.3358277,-5.4287349,-11.8407352,2.4447605,2.9212637 PG=C01 [X(B1F3H14O7)] 0 0.71471988 2.0145685213 1.058537239 0 0.857824035 1.2759850307 1.7582072931 0 1.4942501699 1.8816901072 0.3725308217 0 1.6783890407 -0.5686028539 1.9929917283 0 0.6448604783 0.6115884713 -2.3797911762 0 -0.1705357408 0.7987102571 -1.8822121103 0 -1.317787028 1.2322115609 -0.3091536549 0 -0.1451621984 1.7747862108 0.5623990335 0 0.699500911 -0.3543880259 -2.4031867009 0 -2.0143401032 1.8683450931 -0.5027983227 0 1.080725467 -0.0311544319 2.5471311592 0 0.2034552279 -0.4348191889 2.4448381955 0 0.7828779864 -2.1463101244 -1.267184188 0 -0.1273429779 -1.8883557936 -1.0047329109 0 0.7197539646 -3.0343304865 -1.6325313275 0 2.5079831964 1.4469711805 -0.6116254859 0 2.8420281728 0.5929216755 -0.2841921973 0 1.9584036301 1.2087374509 -1.3990945006 0 2.6421304257 -1.1932787516 0.4958609418 0 2.0249955724 -1.6453933101 -0.1252790501 0 3.3887854532 -1.7863905154 0.62709723 0 -1.9340375278 -0.0496742418 0.1348284441 0 -1.5828988603 -1.0623330941 -0.8196380314 0 -1.3487374663 -0.4262970256 1.3703736056 0 -3.3012644281 0.0824792503 0.2249425965 Gaussian 16 24-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:.7147,2.0146,1.0585;.8578,1.276,1.7582;1.4943,1.8817,.3725;1.6784,-.5686,1.993;.6449,.6116,-2.3798;-.1705,.7987,-1.8822;-1.3178,1.2322,-.3092;-.1452,1.7748,.5624;.6995,-.3544,-2.4032;-2.0143,1.8683,-.5028;1.0807,-.0312,2.5471;.2035,-.4348,2.4448;.7829,-2.1463,-1.2672;-.1273,-1.8884,-1.0047;.7198,-3.0343,-1.6325;2.508,1.447,-.6116;2.842,.5929,-.2842;1.9584,1.2087,-1.3991;2.6421,-1.1933,.4959;2.025,-1.6454,-.1253;3.3888,-1.7864,.6271;-1.934,-.0497,.1348;-1.5829,-1.0623,-.8196;-1.3487,-.4263,1.3704;-3.3013,.0825,.2249; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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/ CONF3 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 51 826.3166782236 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) -0.0277082070 0.000000 1.027386 0.000000 1.046866 1.640736 0.000000 2.911123 2.032475 2.943423 0.000000 3.714207 4.196404 3.147999 4.645671 0.000000 3.303028 3.812869 3.004700 4.506137 0.973381 0.000000 2.571720 3.001530 2.965480 4.185675 2.919709 1.994648 0.000000 1.021296 1.638518 1.653829 3.295968 3.260927 2.632393 1.558538 0.000000 4.194725 4.472179 3.651887 4.508935 0.967803 1.535583 3.312359 3.747204 0.000000 3.147526 3.703021 3.616156 5.079757 3.489110 2.538999 0.962990 2.153422 3.989605 0.000000 2.556336 1.542952 2.925554 0.976280 4.987751 4.676902 3.937933 2.950150 4.975486 4.742320 0.000000 2.860546 1.956147 3.365535 1.548384 4.956496 4.514956 3.560567 2.923605 4.874000 4.348763 0.971088 0.000000 4.767236 4.568448 4.406756 3.730931 2.977070 3.156010 4.092069 4.425340 2.123308 4.952390 4.371681 4.128443 0.000000 4.494327 4.314794 4.328934 3.740156 2.955809 2.827041 3.411587 3.984323 2.234368 4.233851 4.186211 3.757890 0.981796 0.000000 5.721299 5.485890 5.365387 4.488119 3.722463 3.942988 4.909815 5.356622 2.788622 5.726063 5.159355 4.863020 0.962311 1.557229 0.000000 2.515433 2.892813 1.478242 3.396292 2.701018 3.034649 3.843713 2.919756 3.118524 4.543216 3.768244 4.265437 4.039482 4.268944 4.931742 0.000000 2.889540 2.928316 1.977047 2.808694 3.036351 3.416366 4.208726 3.322172 3.158790 5.025814 3.392352 3.932674 3.565076 3.936125 4.413505 0.973755 0.000000 2.869855 3.344301 1.951143 3.839739 1.744634 2.221240 3.452817 2.931358 2.244192 4.125666 4.228516 4.533976 3.557472 3.754710 4.426327 0.989394 1.550170 0.000000 3.784415 3.297655 3.284551 1.886907 3.939036 4.187403 4.712961 4.072203 3.589154 5.661588 2.827760 3.212617 2.733755 3.225662 3.408087 2.866259 1.959325 3.134967 0.000000 4.063688 3.666642 3.601364 2.401392 3.475855 3.725696 4.414591 4.108542 2.934705 5.367039 3.261777 3.374759 1.760034 2.337741 2.429941 3.167417 2.388064 3.126196 0.985433 0.000000 4.667339 4.130777 4.136289 2.504821 4.724490 5.064400 5.669246 5.017465 4.297151 6.620236 3.477718 3.908613 3.241697 3.877683 3.713086 3.572796 2.605862 3.888732 0.962548 1.563929 0.000000 3.482851 3.491020 3.942059 4.095325 3.662144 2.810364 1.490005 2.590665 3.670136 2.022823 3.861132 3.170703 3.707176 2.818421 4.367418 4.746440 4.837283 4.368938 4.730696 4.276438 5.620583 0.000000 4.274800 4.250899 4.422373 4.334819 3.193588 2.566577 2.365547 3.467904 2.866734 2.979162 4.415128 3.773810 2.640493 1.683810 3.138754 4.803665 4.754635 4.246687 4.427026 3.720080 5.228283 1.435194 0.000000 3.211374 2.813733 3.795402 3.093768 4.372113 3.669893 2.360597 2.635561 4.294206 3.035981 2.728220 1.887816 3.802491 3.044758 4.483072 4.723531 4.619406 4.613076 4.156929 3.886547 4.984620 1.418095 2.292493 0.000000 4.533870 4.590574 5.124051 5.324176 4.757783 3.841165 2.354002 3.597049 4.806666 2.318426 4.960575 4.180741 4.886119 3.933201 5.416023 6.025698 6.185452 5.618724 6.084809 5.610458 6.957814 1.376552 2.313984 2.320178 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:.6816,-1.9185,1.1619;.8163,-2.134,.1664;1.4639,-1.264,1.3976;1.6241,-1.3795,-1.5392;.6212,1.7492,1.7453;-.1956,1.2277,1.6539;-1.3485,-.3407,1.2184;-.1771,-1.3688,1.221;.67,2.2699,.931;-2.04,-.504,1.8684;1.0269,-2.1313,-1.3621;.1476,-1.8334,-1.6471;.7361,2.2274,-1.1909;-.1739,1.8704,-1.099;.6693,3.0003,-1.7603;2.4801,-.1984,1.5278;2.8071,-.036,.6251;1.9333,.5992,1.7368;2.5919,.2233,-1.305;1.9752,.9896,-1.3646;3.3341,.4176,-1.8863;-1.9751,-.0549,-.1029;-1.6252,1.2858,-.4768;-1.3987,-.917,-1.0702;-3.3419,-.1987,-.0255; 0.8263747 0.5506635 0.5063467 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= 1.60D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032255303089 -860.032255303 1 8.574074119451e+02 -3.692399995526e+03 1.148671358261e+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 7.4102 167.32 0.0261 0.000 51 52 0.69758 -859.759935155 2 Singlet-A 7.8049 158.86 0.0060 0.000 50 52 0.67022 50 53 -0.20057 3 Singlet-A 7.9500 155.95 0.0281 0.000 49 52 0.68830 4 Singlet-A 7.9955 155.07 0.0459 0.000 48 52 0.67818 5 Singlet-A 8.0363 154.28 0.0061 0.000 44 54 0.12360 46 52 0.33880 47 52 0.57820 6 Singlet-A 8.2558 150.18 0.0574 0.000 44 52 0.62594 44 53 0.10608 47 54 0.13820 50 53 0.10274 51 53 0.18741 7 Singlet-A 8.2851 149.65 0.0214 0.000 44 52 -0.19481 46 52 -0.10155 51 53 0.64434 8 Singlet-A 8.4372 146.95 0.0139 0.000 50 52 0.19324 50 53 0.63798 51 53 -0.13957 9 Singlet-A 8.4534 146.67 0.0150 0.000 46 52 0.57520 46 53 -0.14290 47 52 -0.34566 47 53 0.10251 10 Singlet-A 8.5548 144.93 0.0022 0.000 45 52 0.68734 11 Singlet-A 8.6038 144.10 0.0018 0.000 51 54 0.69025 12 Singlet-A 8.8890 139.48 0.0107 0.000 48 53 -0.31708 49 53 0.61589 13 Singlet-A 8.9196 139.00 0.0115 0.000 48 53 0.60516 49 53 0.31342 14 Singlet-A 9.0082 137.63 0.0156 0.000 42 52 0.15215 43 52 0.54753 46 53 0.13774 50 54 -0.34162 15 Singlet-A 9.0769 136.59 0.0144 0.000 42 52 0.10699 43 52 0.29278 49 54 -0.16580 50 54 0.58511 16 Singlet-A 9.0824 136.51 0.0427 0.000 43 52 -0.18759 46 52 0.15051 46 53 0.51381 47 53 -0.37091 17 Singlet-A 9.1198 135.95 0.0247 0.000 42 52 0.52794 43 52 -0.12044 49 54 0.40037 18 Singlet-A 9.1445 135.58 0.0465 0.000 42 52 -0.21889 43 52 0.17011 47 54 0.14243 48 54 -0.11114 49 54 0.39501 51 55 -0.36963 51 56 -0.16481 19 Singlet-A 9.1562 135.41 0.0009 0.000 42 52 -0.29024 43 52 0.12231 48 54 0.22508 49 54 0.29433 51 55 0.41462 51 56 0.17681 20 Singlet-A 9.1886 134.93 0.0106 0.000 42 52 0.11253 44 52 -0.18051 44 53 0.12661 46 54 0.28812 47 54 0.48857 48 54 0.21347 49 54 -0.14309 PT3521.400S Mon Apr 24 21:45:29 2023 -24.65075 -24.64616 -24.63362 -19.19498 -19.17382 -19.17166 -19.15406 -19.14923 -19.14730 -19.13854 -6.86150 -1.20107 -1.15946 -1.15514 -1.10305 -1.06735 -1.05489 -1.04589 -1.03953 -1.03111 -1.02112 -0.59902 -0.59521 -0.59042 -0.58905 -0.57884 -0.56542 -0.55711 -0.54910 -0.52750 -0.50836 -0.50033 -0.46994 -0.46118 -0.44165 -0.43498 -0.43288 -0.42842 -0.41892 -0.41010 -0.40659 -0.39193 -0.38899 -0.37168 -0.36979 -0.36531 -0.36430 -0.35163 -0.34998 -0.34437 -0.33036 -0.02912 0.00108 0.01157 0.03161 0.04410 0.05586 0.06913 0.07615 0.09012 0.09708 0.10770 0.11002 0.11102 0.12463 0.12795 0.13570 0.14701 0.15048 0.16431 0.16857 0.17675 0.18245 0.18989 0.19911 0.20524 0.20709 0.21128 0.21705 0.21932 0.22481 0.23007 0.23108 0.23980 0.24386 0.24983 0.25802 0.26456 0.27319 0.27385 0.28132 0.28919 0.29326 0.29990 0.31338 0.32054 0.32334 0.32970 0.33256 0.34790 0.36269 0.36691 0.37543 0.39805 0.40450 0.42483 0.44634 0.46050 0.46843 0.47649 0.48670 0.49267 0.50161 0.50666 0.51059 0.52209 0.53160 0.53776 0.55023 0.55986 0.56799 0.57427 0.59106 0.60187 0.60719 0.62121 0.62496 0.65404 0.66654 0.68024 0.79138 0.90844 0.91953 0.93474 0.93738 0.94379 0.94768 0.95852 0.96962 0.97564 0.98878 1.00470 1.00682 1.01813 1.02792 1.03290 1.04060 1.06103 1.07584 1.08135 1.10319 1.11327 1.13588 1.17334 1.20722 1.22454 1.23237 1.24275 1.27009 1.28678 1.29573 1.30996 1.33444 1.34632 1.35902 1.36196 1.36739 1.38809 1.39426 1.39952 1.41131 1.41462 1.42044 1.42870 1.44351 1.45264 1.46437 1.47525 1.49798 1.50190 1.51151 1.53356 1.54227 1.54652 1.56056 1.57740 1.58414 1.60436 1.62215 1.64763 1.66368 1.67396 1.69617 1.72264 1.74123 1.75993 1.77105 1.78677 1.82061 1.83237 1.98528 2.00066 2.01750 2.04961 2.05484 2.09153 2.10891 2.13400 2.14895 2.16847 2.18286 2.20537 2.23053 2.26121 2.29219 2.32097 2.34615 2.37166 2.41695 2.43691 2.44774 2.46883 2.49297 2.60662 2.62664 2.62989 2.66141 2.68527 2.71137 2.73003 2.77807 2.78244 2.81869 2.82448 2.90781 3.05048 3.07000 3.07713 3.09997 3.10344 3.10551 3.11325 3.12223 3.13234 3.13710 3.15736 3.18095 3.19142 3.26995 3.27880 3.28146 3.29829 3.30708 3.31815 3.33285 3.47686 3.50158 3.63106 3.65824 3.67081 3.70133 3.71489 3.78584 3.80124 3.80883 3.81545 3.83563 3.84267 3.85566 3.86185 3.87336 3.87976 3.88577 3.89096 3.90633 3.91001 3.93343 3.95736 3.99706 4.09379 4.23957 4.24050 4.36167 4.65472 4.67549 4.95130 4.96014 4.97137 4.98060 5.01640 5.06364 5.21015 5.29114 5.34757 5.38021 5.40565 5.43712 5.45287 5.54088 5.61512 5.62385 5.63393 5.66054 5.68000 5.68877 5.72582 6.31926 6.34422 6.34634 6.38176 6.41805 6.45213 6.48704 6.63555 6.66705 14.55725 49.86372 49.87949 49.88117 49.90908 49.91450 49.92937 49.94867 66.83160 66.84319 66.86006 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 -0.659853 0.431016 0.444225 0.358399 -0.590144 0.349405 -1.063879 0.534340 0.295465 0.338141 -0.576321 0.299501 -0.677845 0.305453 0.318347 -0.617786 0.322530 0.367218 -0.728073 0.397448 0.320633 1.166511 -0.460859 -0.519802 -0.354070 -0.00000 4.2277 2.3457 -2.1425 5.2883 -74.0489 -67.0543 -64.5764 5.3677 -15.2625 -10.6448 -5.4890 1.5056 3.9834 5.3677 -15.2625 -10.6448 58.0014 41.2556 -23.6447 -2.7102 8.4021 -20.9553 -8.9987 8.7140 -22.1708 -6.5492 -1425.2828 -768.8094 -626.4708 26.2798 -147.5730 42.4158 -91.8603 -74.5504 -56.8965 -369.8081 -297.1782 -242.5585 -20.8869 -8.9100 24.0039 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF3gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0322553 RMSD=2.064e-09 PG=C01 [X(B1F3H14O7)] 0 0.71471988 2.0145685213 1.058537239 0 0.857824035 1.2759850307 1.7582072931 0 1.4942501699 1.8816901072 0.3725308217 0 1.6783890407 -0.5686028539 1.9929917283 0 0.6448604783 0.6115884713 -2.3797911762 0 -0.1705357408 0.7987102571 -1.8822121103 0 -1.317787028 1.2322115609 -0.3091536549 0 -0.1451621984 1.7747862108 0.5623990335 0 0.699500911 -0.3543880259 -2.4031867009 0 -2.0143401032 1.8683450931 -0.5027983227 0 1.080725467 -0.0311544319 2.5471311592 0 0.2034552279 -0.4348191889 2.4448381955 0 0.7828779864 -2.1463101244 -1.267184188 0 -0.1273429779 -1.8883557936 -1.0047329109 0 0.7197539646 -3.0343304865 -1.6325313275 0 2.5079831964 1.4469711805 -0.6116254859 0 2.8420281728 0.5929216755 -0.2841921973 0 1.9584036301 1.2087374509 -1.3990945006 0 2.6421304257 -1.1932787516 0.4958609418 0 2.0249955724 -1.6453933101 -0.1252790501 0 3.3887854532 -1.7863905154 0.62709723 0 -1.9340375278 -0.0496742418 0.1348284441 0 -1.5828988603 -1.0623330941 -0.8196380314 0 -1.3487374663 -0.4262970256 1.3703736056 0 -3.3012644281 0.0824792503 0.2249425965 Gaussian 16 24-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:.7147,2.0146,1.0585;.8578,1.276,1.7582;1.4943,1.8817,.3725;1.6784,-.5686,1.993;.6449,.6116,-2.3798;-.1705,.7987,-1.8822;-1.3178,1.2322,-.3092;-.1452,1.7748,.5624;.6995,-.3544,-2.4032;-2.0143,1.8683,-.5028;1.0807,-.0312,2.5471;.2035,-.4348,2.4448;.7829,-2.1463,-1.2672;-.1273,-1.8884,-1.0047;.7198,-3.0343,-1.6325;2.508,1.447,-.6116;2.842,.5929,-.2842;1.9584,1.2087,-1.3991;2.6421,-1.1933,.4959;2.025,-1.6454,-.1253;3.3888,-1.7864,.6271;-1.934,-.0497,.1348;-1.5829,-1.0623,-.8196;-1.3487,-.4263,1.3704;-3.3013,.0825,.2249; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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/ CONF3 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 51 826.3166782236 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) -0.0277082070 0.000000 1.027386 0.000000 1.046866 1.640736 0.000000 2.911123 2.032475 2.943423 0.000000 3.714207 4.196404 3.147999 4.645671 0.000000 3.303028 3.812869 3.004700 4.506137 0.973381 0.000000 2.571720 3.001530 2.965480 4.185675 2.919709 1.994648 0.000000 1.021296 1.638518 1.653829 3.295968 3.260927 2.632393 1.558538 0.000000 4.194725 4.472179 3.651887 4.508935 0.967803 1.535583 3.312359 3.747204 0.000000 3.147526 3.703021 3.616156 5.079757 3.489110 2.538999 0.962990 2.153422 3.989605 0.000000 2.556336 1.542952 2.925554 0.976280 4.987751 4.676902 3.937933 2.950150 4.975486 4.742320 0.000000 2.860546 1.956147 3.365535 1.548384 4.956496 4.514956 3.560567 2.923605 4.874000 4.348763 0.971088 0.000000 4.767236 4.568448 4.406756 3.730931 2.977070 3.156010 4.092069 4.425340 2.123308 4.952390 4.371681 4.128443 0.000000 4.494327 4.314794 4.328934 3.740156 2.955809 2.827041 3.411587 3.984323 2.234368 4.233851 4.186211 3.757890 0.981796 0.000000 5.721299 5.485890 5.365387 4.488119 3.722463 3.942988 4.909815 5.356622 2.788622 5.726063 5.159355 4.863020 0.962311 1.557229 0.000000 2.515433 2.892813 1.478242 3.396292 2.701018 3.034649 3.843713 2.919756 3.118524 4.543216 3.768244 4.265437 4.039482 4.268944 4.931742 0.000000 2.889540 2.928316 1.977047 2.808694 3.036351 3.416366 4.208726 3.322172 3.158790 5.025814 3.392352 3.932674 3.565076 3.936125 4.413505 0.973755 0.000000 2.869855 3.344301 1.951143 3.839739 1.744634 2.221240 3.452817 2.931358 2.244192 4.125666 4.228516 4.533976 3.557472 3.754710 4.426327 0.989394 1.550170 0.000000 3.784415 3.297655 3.284551 1.886907 3.939036 4.187403 4.712961 4.072203 3.589154 5.661588 2.827760 3.212617 2.733755 3.225662 3.408087 2.866259 1.959325 3.134967 0.000000 4.063688 3.666642 3.601364 2.401392 3.475855 3.725696 4.414591 4.108542 2.934705 5.367039 3.261777 3.374759 1.760034 2.337741 2.429941 3.167417 2.388064 3.126196 0.985433 0.000000 4.667339 4.130777 4.136289 2.504821 4.724490 5.064400 5.669246 5.017465 4.297151 6.620236 3.477718 3.908613 3.241697 3.877683 3.713086 3.572796 2.605862 3.888732 0.962548 1.563929 0.000000 3.482851 3.491020 3.942059 4.095325 3.662144 2.810364 1.490005 2.590665 3.670136 2.022823 3.861132 3.170703 3.707176 2.818421 4.367418 4.746440 4.837283 4.368938 4.730696 4.276438 5.620583 0.000000 4.274800 4.250899 4.422373 4.334819 3.193588 2.566577 2.365547 3.467904 2.866734 2.979162 4.415128 3.773810 2.640493 1.683810 3.138754 4.803665 4.754635 4.246687 4.427026 3.720080 5.228283 1.435194 0.000000 3.211374 2.813733 3.795402 3.093768 4.372113 3.669893 2.360597 2.635561 4.294206 3.035981 2.728220 1.887816 3.802491 3.044758 4.483072 4.723531 4.619406 4.613076 4.156929 3.886547 4.984620 1.418095 2.292493 0.000000 4.533870 4.590574 5.124051 5.324176 4.757783 3.841165 2.354002 3.597049 4.806666 2.318426 4.960575 4.180741 4.886119 3.933201 5.416023 6.025698 6.185452 5.618724 6.084809 5.610458 6.957814 1.376552 2.313984 2.320178 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:.6816,-1.9185,1.1619;.8163,-2.134,.1664;1.4639,-1.264,1.3976;1.6241,-1.3795,-1.5392;.6212,1.7492,1.7453;-.1956,1.2277,1.6539;-1.3485,-.3407,1.2184;-.1771,-1.3688,1.221;.67,2.2699,.931;-2.04,-.504,1.8684;1.0269,-2.1313,-1.3621;.1476,-1.8334,-1.6471;.7361,2.2274,-1.1909;-.1739,1.8704,-1.099;.6693,3.0003,-1.7603;2.4801,-.1984,1.5278;2.8071,-.036,.6251;1.9333,.5992,1.7368;2.5919,.2233,-1.305;1.9752,.9896,-1.3646;3.3341,.4176,-1.8863;-1.9751,-.0549,-.1029;-1.6252,1.2858,-.4768;-1.3987,-.917,-1.0702;-3.3419,-.1987,-.0255; 0.8263747 0.5506635 0.5063467 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= 4.22D-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= 615 615 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.037668965677 -860.076441580374 -0.038772614697 -860.076643194804 -0.000201614430 -860.076945474486 -0.000302279682 -860.076964797410 -0.000019322924 -860.076966120801 -0.000001323392 -860.076966233427 -0.000000112626 -860.076966247956 -0.000000014529 -860.076966248016 -0.000000000060 -860.076966248070 -0.000000000054 -860.076966248 10 8.572705025274e+02 -3.692649679931e+03 1.149013241139e+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. PT1452.100S Mon Apr 24 21:48:31 2023 -24.64748 -24.64267 -24.63105 -19.19301 -19.17119 -19.16826 -19.15271 -19.14850 -19.14330 -19.13722 -6.84969 -1.19587 -1.15498 -1.15070 -1.09988 -1.06361 -1.05091 -1.04317 -1.03673 -1.02719 -1.01775 -0.59564 -0.59061 -0.58750 -0.58524 -0.57449 -0.56213 -0.55478 -0.54629 -0.52309 -0.50384 -0.49609 -0.46773 -0.45883 -0.44002 -0.43285 -0.43172 -0.42668 -0.41683 -0.40805 -0.40499 -0.38965 -0.38695 -0.36948 -0.36788 -0.36292 -0.36195 -0.35114 -0.34917 -0.34188 -0.32982 -0.02804 0.00118 0.01189 0.03167 0.04335 0.05541 0.06845 0.07572 0.08831 0.09638 0.10809 0.10975 0.11077 0.12486 0.12643 0.13264 0.14643 0.14868 0.16114 0.16360 0.17439 0.17937 0.18801 0.19253 0.20136 0.20302 0.20877 0.21504 0.21641 0.22233 0.22308 0.22939 0.23651 0.24072 0.24590 0.25378 0.25692 0.26530 0.26740 0.27382 0.27816 0.28586 0.29086 0.29580 0.30537 0.30819 0.32266 0.32854 0.33814 0.35471 0.35843 0.36043 0.37535 0.38314 0.39957 0.41206 0.41667 0.42749 0.42979 0.44233 0.44921 0.46398 0.46471 0.47929 0.48365 0.48636 0.49234 0.50132 0.50820 0.51619 0.53234 0.53602 0.54727 0.55943 0.56407 0.56789 0.57986 0.59133 0.60526 0.61186 0.62534 0.64027 0.64600 0.65248 0.66317 0.67853 0.68540 0.68590 0.70768 0.72476 0.73377 0.74371 0.75719 0.78452 0.79203 0.79849 0.81466 0.82451 0.83042 0.83640 0.85045 0.86197 0.87457 0.87988 0.89521 0.89925 0.90421 0.91602 0.91986 0.92835 0.93538 0.95149 0.95229 0.95949 0.96131 0.96867 0.98340 0.99285 0.99997 1.00427 1.01157 1.01942 1.03833 1.04764 1.05643 1.06349 1.07127 1.07246 1.08674 1.09260 1.10184 1.10451 1.12017 1.13330 1.14673 1.15399 1.16170 1.17378 1.18655 1.19798 1.20730 1.21569 1.22590 1.24128 1.24426 1.26088 1.26538 1.27077 1.27584 1.29133 1.29766 1.30415 1.31594 1.33143 1.33698 1.33906 1.34598 1.35758 1.36635 1.37957 1.38312 1.39542 1.40062 1.41225 1.41802 1.42317 1.43688 1.44939 1.45258 1.46972 1.47545 1.49726 1.50116 1.51499 1.52249 1.52896 1.54097 1.55365 1.57570 1.58503 1.59331 1.61924 1.63194 1.63806 1.65088 1.67068 1.67612 1.69900 1.71859 1.72854 1.74357 1.75147 1.76629 1.79036 1.80379 1.82048 1.82942 1.84790 1.86755 1.89782 1.90331 1.92890 1.94531 1.96090 1.97744 1.99200 2.00187 2.01728 2.06987 2.07378 2.11084 2.13439 2.15763 2.17659 2.19841 2.23955 2.28020 2.29821 2.31042 2.34074 2.43774 2.44607 2.50699 2.55920 2.61242 2.63478 2.64194 2.65965 2.68814 2.71846 2.73019 2.74807 2.75348 2.80082 2.80621 2.84189 2.86538 2.87861 2.93638 2.94686 2.97026 2.98729 3.03925 3.09505 3.12840 3.14165 3.15135 3.18496 3.21003 3.21742 3.22927 3.25481 3.26798 3.27103 3.31017 3.32919 3.34626 3.35756 3.37565 3.37908 3.38673 3.39042 3.41961 3.42657 3.43329 3.44364 3.45425 3.45803 3.46879 3.47963 3.49744 3.50472 3.52031 3.53058 3.54526 3.55409 3.56574 3.58989 3.62454 3.73990 3.76050 3.79357 3.81968 3.84667 3.87834 3.91146 3.93014 3.98179 4.01047 4.02806 4.05962 4.06820 4.07735 4.12985 4.13646 4.15767 4.17868 4.18986 4.21869 4.22620 4.26381 4.28752 4.30197 4.30879 4.31438 4.33661 4.36317 4.37672 4.38619 4.59995 4.60778 4.62502 4.64780 4.65680 4.66029 4.68182 4.68468 4.68881 4.69404 4.70416 4.71585 4.73180 4.73771 4.76851 4.78315 4.79779 4.80277 4.82105 4.84343 4.85338 4.85813 4.88136 4.92254 4.93844 4.95579 4.98211 4.99864 5.03046 5.03222 5.05127 5.06590 5.08004 5.09426 5.10679 5.12810 5.14247 5.14365 5.16338 5.17269 5.19284 5.21054 5.22632 5.24125 5.26251 5.26776 5.27723 5.28906 5.29062 5.29507 5.31756 5.32773 5.33604 5.34097 5.35629 5.37073 5.39322 5.40254 5.41034 5.43005 5.43534 5.45357 5.45464 5.48788 5.50543 5.51621 5.53748 5.54447 5.55745 5.58134 5.58375 5.58845 5.59497 5.61059 5.63566 5.65733 5.66991 5.68925 5.71615 5.72998 5.74465 5.75772 5.77467 5.78412 5.79863 5.81159 5.90831 5.91231 5.92774 6.08259 6.41184 6.44518 6.49382 6.50954 6.54718 6.57546 6.65158 6.65316 6.66163 6.66438 6.67752 6.69439 6.71839 6.72825 6.74862 6.75624 6.82786 6.87050 6.88594 6.92579 6.93765 6.95124 6.95634 6.97552 6.97672 6.99364 7.00543 7.01249 7.03076 7.05777 7.07300 7.10421 7.11272 7.13703 7.18041 7.24113 7.34386 7.37905 7.40132 7.44275 7.47471 7.67458 8.02248 8.07069 14.33636 14.34109 14.36364 14.37353 14.37670 14.37987 14.38874 14.39629 14.39977 14.41004 14.41449 14.41728 14.42962 14.43498 14.44266 14.44645 14.45958 14.48284 14.49572 14.51138 14.55004 14.63017 14.64475 14.65002 14.66039 14.67461 14.68193 14.82799 14.85900 14.95629 15.01941 15.03443 15.03829 15.05134 15.08318 16.01159 19.33397 19.35560 19.36146 19.36985 19.38063 19.38914 19.40818 19.43508 19.46000 19.47319 19.51403 19.58277 19.59917 19.64831 19.69609 49.97017 50.00201 50.01695 50.03226 50.05096 50.06871 50.15848 66.99851 67.06815 67.09090 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 -0.796855 0.508428 0.541472 0.361357 -0.592813 0.329306 -0.941541 0.600487 0.276219 0.286957 -0.660134 0.326401 -0.638070 0.338619 0.264709 -0.683810 0.308360 0.388618 -0.695829 0.428446 0.277834 1.115986 -0.488310 -0.438261 -0.417575 -0.00000 4.2964 2.1373 -1.9326 5.1732 -73.1860 -66.1275 -63.9914 4.9448 -14.4546 -10.2082 -5.4177 1.6408 3.7769 4.9448 -14.4546 -10.2082 57.6796 38.5093 -21.4680 -1.7731 7.7399 -20.1506 -8.0065 8.2274 -21.4182 -6.2855 -1414.7835 -760.3432 -622.8765 22.9175 -140.7560 39.8033 -88.5051 -69.5230 -54.2085 -367.2562 -294.0144 -239.1107 -20.4339 -8.3999 23.1439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0769662 RMSD=2.538e-09 Dipole=1.6953355,-1.075534,-0.3338671 Quadrupole=-3.8629858,8.9712261,-5.1082403,-11.1616814,2.4039434,2.8799135 PG=C01 [X(B1F3H14O7)] 0 0.71471988 2.0145685213 1.058537239 0 0.857824035 1.2759850307 1.7582072931 0 1.4942501699 1.8816901072 0.3725308217 0 1.6783890407 -0.5686028539 1.9929917283 0 0.6448604783 0.6115884713 -2.3797911762 0 -0.1705357408 0.7987102571 -1.8822121103 0 -1.317787028 1.2322115609 -0.3091536549 0 -0.1451621984 1.7747862108 0.5623990335 0 0.699500911 -0.3543880259 -2.4031867009 0 -2.0143401032 1.8683450931 -0.5027983227 0 1.080725467 -0.0311544319 2.5471311592 0 0.2034552279 -0.4348191889 2.4448381955 0 0.7828779864 -2.1463101244 -1.267184188 0 -0.1273429779 -1.8883557936 -1.0047329109 0 0.7197539646 -3.0343304865 -1.6325313275 0 2.5079831964 1.4469711805 -0.6116254859 0 2.8420281728 0.5929216755 -0.2841921973 0 1.9584036301 1.2087374509 -1.3990945006 0 2.6421304257 -1.1932787516 0.4958609418 0 2.0249955724 -1.6453933101 -0.1252790501 0 3.3887854532 -1.7863905154 0.62709723 0 -1.9340375278 -0.0496742418 0.1348284441 0 -1.5828988603 -1.0623330941 -0.8196380314 0 -1.3487374663 -0.4262970256 1.3703736056 0 -3.3012644281 0.0824792503 0.2249425965