Gaussian 16 GINC-CIBELES2-213 LAMSABHI Optimization 8h2O-BF3/ CONF42 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6942,-1.4505,.2645;.3198,-.7405,-.8789;-.0674,-2.6107,.3595;2.0513,-1.7459,.216;.4499,-.6373,1.5019;1.116,.1305,1.659;-.5221,-.2148,1.6007;1.8524,1.9207,-1.1062;-.5464,2.3234,-.3487;-1.7741,.413,1.7065;-2.3931,-.2102,1.2702;2.0155,1.3286,1.8478;1.6448,1.8434,2.5736;-1.6971,1.1685,1.0636;1.8087,1.847,1.0323;1.3385,2.4802,-.4793;1.6597,3.3781,-.612;-1.5057,2.2728,-.1934;-1.8478,1.6887,-.9004;-2.5204,.3961,-1.9943;-2.8605,-.2129,-1.3163;-1.6935,-.01,-2.2723;2.8261,.8505,-2.0737;2.1859,.3412,-2.5812;3.1582,.2205,-1.4258;-3.2417,-1.3307,.1637;-2.694,-2.1221,.1208;-4.1219,-1.6429,.3993; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084118/Gau-26009.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084118/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF42 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF42 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 18 19 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 18 16 17 19 20 21 22 26 24 25 27 28 1.3969 1.3911 1.3898 1.5007 1.0285 1.0644 1.5101 1.4046 0.985 1.7405 0.9731 0.9808 0.9951 1.7889 0.9639 0.9882 1.6841 1.7049 0.9628 0.9788 1.822 0.9727 0.9623 1.8935 0.9627 0.9628 0.9634 0.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 15 9 9 14 19 19 21 8 8 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 15 17 17 14 19 19 21 22 22 24 25 25 21 27 28 27 28 28 109.4561 109.9474 110.8497 111.0809 107.8469 107.6314 115.1499 116.1184 106.3106 104.1887 102.8135 104.1106 106.7868 100.8521 105.1152 102.0915 105.5423 112.1215 105.3833 105.088 96.203 98.9053 98.9559 103.7388 104.2566 102.7838 103.7649 91.0424 105.8051 119.026 109.6147 124.5158 105.3131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 10 12 18 20 5 5 16 10 10 12 18 20 6 7 8 11 14 15 19 21 6 7 8 11 14 15 19 21 12 10 23 26 18 16 20 26 12 10 23 26 18 16 20 26 9 8 1 1 1 1 1 1 9 8 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.8574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.9936 176.5908 169.2405 172.7661 169.8005 173.9006 171.0974 178.7932 181.4014 184.7012 188.1315 175.2736 179.7822 172.5722 175.2987 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 13 13 15 15 17 17 9 9 14 14 19 19 19 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 26 26 16 16 16 16 23 23 23 23 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 27 28 21 27 28 8 17 8 17 24 25 24 25 21 22 21 22 11 27 28 11 27 28 -74.0739 51.077 166.12 -68.7291 46.1978 171.3487 32.9747 -75.2689 161.3645 53.1209 169.7445 60.846 41.1879 -67.7106 -17.7648 88.8244 -124.3883 -17.7992 -91.8551 17.7491 137.362 12.731 122.3352 -118.0519 -76.205 170.8866 174.2237 61.3153 115.8308 8.231 -127.8029 124.5974 118.8735 13.9532 12.7911 -92.1292 -7.4628 -113.5473 118.6571 92.3956 -13.6889 -141.4845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 945.4059257020 28 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= 360 RedAO= T EigKep= 1.73D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 74 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00160 0.00232 0.00357 0.00412 0.00584 0.00730 0.00840 0.01037 0.01373 0.01506 0.01729 0.01808 0.02032 0.02165 0.02302 0.02722 0.02981 0.03388 0.03497 0.04061 0.04303 0.04541 0.04804 0.04932 0.05360 0.05397 0.05505 0.05947 0.06061 0.06376 0.06535 0.06945 0.07555 0.07616 0.07881 0.08186 0.08611 0.08798 0.09300 0.09665 0.10625 0.10884 0.11693 0.12272 0.12817 0.12927 0.13910 0.14465 0.17864 0.18263 0.22539 0.24839 0.25167 0.28599 0.32851 0.38823 0.42914 0.43822 0.44434 0.47093 0.47545 0.49381 0.50055 0.50834 0.51457 0.52652 0.53972 0.54394 0.54772 0.54972 0.55074 0.55458 0.56356 0.57951 0.96655 1.19886 3.90336 -4.57137129e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.69522 2.65846 2.62916 2.80958 1.93990 1.97235 2.88650 2.79483 1.86484 3.31088 1.85038 1.85117 1.86979 3.47115 1.82559 1.86652 3.31268 3.29049 1.82441 1.85303 3.49580 1.84528 1.83064 3.56376 1.83505 1.82472 1.83442 1.82424 1.89418 1.90930 1.93043 1.94445 1.88623 1.89940 2.02376 2.03002 1.88487 1.79756 1.81746 1.82592 1.92322 1.83559 1.84751 1.76401 1.85476 2.05127 1.83688 1.83221 1.60671 1.77209 1.68833 1.79667 1.75074 1.94861 1.83409 1.49000 1.70884 2.23336 1.79405 2.27962 1.85388 3.09296 3.13832 2.94530 2.82711 3.00544 2.96314 2.96821 2.87467 3.12052 3.15776 3.10204 3.22794 3.04957 3.16196 2.99707 3.10458 -1.10812 1.13649 3.10383 -0.93475 0.98977 -3.04881 0.42260 -1.48131 2.73338 0.82947 -2.88428 1.42601 1.10139 -0.87151 -0.51707 1.31954 -2.36118 -0.52457 -1.51815 0.27125 2.29448 0.31386 2.10325 -2.15670 -1.27065 3.00811 2.98725 0.98282 0.79979 -1.11049 2.96372 1.05344 2.28798 0.47492 0.47052 -1.34254 -0.24682 -1.93958 2.18447 1.45323 -0.23953 -2.39865 0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00034 -0.00018 0.00009 -0.00017 0.00006 0.00032 -0.00040 -0.00109 -0.00008 0.00204 0.00007 0.00016 0.00009 -0.00285 0.00000 -0.00011 -0.00019 0.00112 0.00002 -0.00004 0.00082 0.00008 0.00001 -0.00191 0.00006 0.00003 -0.00009 0.00000 0.00005 -0.00022 -0.00006 0.00005 0.00012 0.00006 0.00014 0.00004 0.00024 -0.00062 -0.00035 -0.00019 0.00035 -0.00009 0.00008 -0.00334 -0.00019 0.00277 -0.00071 -0.00016 0.00044 -0.00130 0.00027 0.00006 -0.00113 -0.00900 -0.00007 0.00271 0.00227 -0.00050 0.00085 -0.00385 0.00013 0.00137 -0.00051 -0.00005 0.00178 0.00044 -0.00190 -0.00015 0.00047 0.00006 0.00010 0.00476 0.00186 -0.00011 0.00047 0.00111 -0.00138 0.00153 0.00208 0.00142 0.00197 0.00126 0.00181 -0.00099 -0.00043 -0.00072 -0.00016 0.00275 0.00231 0.00179 0.00135 -0.00020 -0.00026 0.00054 0.00048 0.00177 0.00228 0.00582 0.00144 0.00195 0.00549 -0.00295 -0.00146 -0.00325 -0.00176 0.00809 0.01161 0.00798 0.01150 0.00042 0.00049 0.00091 0.00097 -0.00232 -0.00477 -0.00372 -0.00212 -0.00457 -0.00352 -0.00032 0.00016 -0.00013 0.00022 -0.00003 -0.00039 0.00034 0.00139 0.00011 -0.00232 -0.00007 -0.00017 -0.00012 0.00297 -0.00001 0.00010 0.00041 -0.00108 -0.00002 0.00002 -0.00049 -0.00010 -0.00001 0.00229 -0.00006 -0.00003 0.00008 -0.00000 -0.00003 0.00024 0.00000 -0.00004 -0.00011 -0.00006 -0.00018 -0.00017 -0.00021 0.00059 0.00032 0.00019 -0.00038 0.00023 -0.00006 0.00342 0.00020 -0.00273 0.00086 0.00014 -0.00054 0.00138 -0.00053 -0.00007 0.00130 0.00873 0.00006 -0.00299 -0.00232 0.00041 -0.00064 0.00403 -0.00012 -0.00142 0.00053 0.00008 -0.00163 -0.00046 0.00186 0.00018 -0.00056 -0.00016 -0.00009 -0.00480 -0.00215 0.00015 -0.00038 -0.00118 0.00155 -0.00151 -0.00219 -0.00141 -0.00208 -0.00126 -0.00193 0.00093 0.00038 0.00053 -0.00003 -0.00279 -0.00241 -0.00165 -0.00126 0.00042 0.00045 -0.00028 -0.00025 -0.00193 -0.00222 -0.00589 -0.00161 -0.00190 -0.00557 0.00321 0.00167 0.00345 0.00190 -0.00846 -0.01206 -0.00822 -0.01183 -0.00040 -0.00042 -0.00101 -0.00103 0.00249 0.00504 0.00359 0.00201 0.00456 0.00311 0.00001 -0.00003 -0.00004 0.00004 0.00003 -0.00007 -0.00006 0.00029 0.00003 -0.00028 0.00000 -0.00000 -0.00003 0.00012 -0.00000 -0.00001 0.00022 0.00003 -0.00000 -0.00002 0.00033 -0.00003 -0.00000 0.00038 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00000 -0.00004 -0.00013 0.00003 -0.00003 -0.00004 0.00001 -0.00003 0.00014 0.00002 0.00008 0.00001 0.00005 0.00015 -0.00001 -0.00010 0.00007 -0.00027 -0.00001 0.00017 -0.00026 0.00002 -0.00027 -0.00005 -0.00009 0.00021 0.00019 0.00001 -0.00005 0.00002 0.00003 0.00015 -0.00003 -0.00005 0.00003 -0.00010 -0.00010 0.00001 -0.00005 -0.00029 0.00004 0.00009 -0.00007 0.00016 0.00001 -0.00011 0.00001 -0.00011 0.00000 -0.00012 -0.00006 -0.00005 -0.00020 -0.00018 -0.00004 -0.00010 0.00015 0.00009 0.00022 0.00019 0.00026 0.00023 -0.00016 0.00006 -0.00007 -0.00017 0.00005 -0.00008 0.00027 0.00020 0.00021 0.00014 -0.00038 -0.00043 -0.00026 -0.00032 0.00002 0.00006 -0.00010 -0.00006 0.00017 0.00027 -0.00013 -0.00011 -0.00001 -0.00041 2.69523 2.65843 2.62912 2.80962 1.93993 1.97228 2.88644 2.79512 1.86487 3.31061 1.85038 1.85117 1.86976 3.47126 1.82559 1.86651 3.31289 3.29053 1.82441 1.85301 3.49612 1.84525 1.83064 3.56414 1.83505 1.82472 1.83441 1.82424 1.89421 1.90932 1.93037 1.94445 1.88624 1.89940 2.02372 2.02989 1.88490 1.79753 1.81742 1.82593 1.92318 1.83573 1.84753 1.76409 1.85477 2.05132 1.83704 1.83220 1.60661 1.77216 1.68806 1.79666 1.75092 1.94835 1.83411 1.48973 1.70879 2.23327 1.79426 2.27981 1.85389 3.09291 3.13834 2.94533 2.82726 3.00542 2.96309 2.96825 2.87457 3.12042 3.15777 3.10199 3.22765 3.04961 3.16205 2.99700 3.10474 -1.10811 1.13638 3.10384 -0.93486 0.98977 -3.04894 0.42254 -1.48136 2.73318 0.82929 -2.88432 1.42591 1.10154 -0.87142 -0.51685 1.31973 -2.36092 -0.52434 -1.51830 0.27131 2.29441 0.31369 2.10330 -2.15678 -1.27038 3.00831 2.98746 0.98296 0.79941 -1.11092 2.96346 1.05313 2.28800 0.47498 0.47042 -1.34260 -0.24666 -1.93932 2.18435 1.45312 -0.23954 -2.39906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.000566 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.282407e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 18 19 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 18 16 17 19 20 21 22 26 24 25 27 28 1.4262 1.4068 1.3913 1.4868 1.0265 1.0437 1.5275 1.479 0.9868 1.752 0.9792 0.9796 0.9894 1.8369 0.9661 0.9877 1.753 1.7413 0.9654 0.9806 1.8499 0.9765 0.9687 1.8859 0.9711 0.9656 0.9707 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 15 9 9 14 19 19 21 8 8 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 15 17 17 14 19 19 21 22 22 24 25 25 21 27 28 27 28 28 108.5287 109.3948 110.6053 111.4085 108.0733 108.8274 115.9527 116.3115 107.9953 102.9925 104.1329 104.6176 110.1921 105.1714 105.8547 101.0703 106.2697 117.5293 105.2456 104.9781 92.0577 101.5332 96.734 102.9415 100.3101 111.6471 105.0854 85.3709 97.9094 127.9623 102.7914 130.6127 106.2195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 10 10 12 18 20 5 5 16 10 10 12 18 6 7 8 11 14 15 19 21 6 7 8 11 14 15 19 12 10 23 26 18 16 20 26 12 10 23 26 18 16 20 9 8 1 1 1 1 1 1 9 8 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8125 168.7531 161.9814 172.1993 169.7754 170.0662 164.7065 178.7925 180.9266 177.734 184.9474 174.7276 181.1671 171.7193 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 13 13 15 15 17 17 9 9 14 14 19 19 19 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 26 26 16 16 16 16 23 23 23 23 20 20 20 20 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 27 28 21 27 28 8 17 8 17 24 25 24 25 21 22 21 22 11 27 28 11 27 -63.4906 65.1159 177.8362 -53.5573 56.7095 -174.684 24.2132 -84.8728 156.6111 47.5251 -165.2569 81.7044 63.105 -49.9337 -29.6259 75.6042 -135.2856 -30.0556 -86.9834 15.5414 131.4638 17.9828 120.5076 -123.57 -72.8027 172.3521 171.1568 56.3116 45.8245 -63.6262 169.8086 60.3579 131.0915 27.2107 26.9589 -76.922 -14.142 -111.13 125.1612 83.2641 -13.7239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0294185648 PCM SMD-Coulomb. 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0.000000 1.406794 2.299665 0.000000 1.391291 2.299513 2.311627 0.000000 1.486764 2.395240 2.342496 2.341209 0.000000 2.144790 2.734558 3.276614 2.634390 1.026550 0.000000 2.162283 2.759613 2.620989 3.288640 1.043720 1.674864 0.000000 4.277815 3.410559 5.455943 4.809690 4.052486 3.470231 4.139175 0.000000 4.462994 3.809778 5.242749 5.494400 3.859046 3.598652 3.355933 2.277084 0.000000 3.458366 3.753230 3.559182 4.707219 2.522600 2.996356 1.478959 4.672341 3.132911 0.000000 3.472842 3.712802 3.224357 4.808372 2.909637 3.596277 1.948942 5.159680 3.630523 0.979597 0.000000 3.486172 3.735293 4.746605 3.649920 2.553162 1.527472 3.016289 3.025919 3.665098 4.047899 4.804758 0.000000 4.188070 4.576896 5.334101 4.378092 3.022030 2.070056 3.328766 3.718339 4.020960 4.175541 5.036522 0.966061 0.000000 3.774675 3.715913 4.079646 5.036432 2.925075 3.170297 1.970013 4.020762 2.221374 0.989450 1.558153 3.962248 4.144054 0.000000 3.784611 3.678049 5.044729 4.150139 2.954739 2.024462 3.196215 2.160021 2.880245 3.994543 4.748525 0.987720 1.558922 3.668994 0.000000 4.548622 3.903502 5.696445 5.165940 3.992886 3.328070 3.939591 0.986832 1.832791 4.310203 4.938707 2.718833 3.197316 3.618808 1.741254 0.000000 5.489629 4.820429 6.658608 6.028606 4.907888 4.175329 4.851494 1.561964 2.445984 5.136365 5.798389 3.321260 3.658177 4.396006 2.349046 0.965435 0.000000 4.630352 4.027892 5.160274 5.817464 4.050765 4.016959 3.342749 3.176979 0.979178 2.734290 3.074853 4.360625 4.663649 1.752992 3.689719 2.809127 3.401636 0.000000 4.277468 3.496855 4.692280 5.511559 4.009995 4.135980 3.364551 3.251425 1.554554 2.888029 2.946226 4.686353 5.143254 2.039108 4.062221 3.177565 3.860857 0.980581 0.000000 3.876624 2.913242 3.932681 5.108144 4.232900 4.658889 3.776224 4.128182 3.228423 3.595317 3.185546 5.548774 6.185903 3.153146 5.097085 4.428247 5.203794 2.814980 1.849896 0.000000 3.728438 3.089783 3.481606 5.047232 4.035291 4.639387 3.471584 4.784800 3.660810 3.148605 2.524157 5.725610 6.291560 2.932025 5.403225 4.977366 5.809186 3.103878 2.257863 0.976479 0.000000 3.097228 1.988213 3.348242 4.239279 3.636131 4.026773 3.397673 3.620402 3.209123 3.606659 3.313078 4.925601 5.652629 3.253954 4.540720 4.047380 4.884855 3.060109 2.186512 0.968733 1.521728 0.000000 4.002597 2.817396 5.110425 4.338578 4.396060 4.049199 4.687250 1.752044 3.529651 5.429461 5.664282 3.976568 4.864599 4.911607 3.401333 2.726270 3.235960 4.196804 3.853608 3.918127 4.665458 3.197388 0.000000 3.070396 1.868575 4.157759 3.455072 3.628317 3.432562 3.986544 2.149799 3.530068 4.851481 5.016547 3.682988 4.612011 4.473618 3.286537 2.991492 3.708156 4.081565 3.652479 3.479186 4.094076 2.622279 0.971069 0.000000 4.378250 3.337781 5.568471 4.412445 4.827582 4.383908 5.278497 2.291329 4.347576 6.170126 6.446881 4.127345 5.030812 5.714669 3.660538 3.235287 3.609590 5.082143 4.794800 4.830712 5.544956 4.054367 0.965598 1.537343 0.000000 3.664211 3.742895 2.851782 4.970972 3.827870 4.703284 3.193052 6.024669 4.781295 2.782590 1.836852 6.065214 6.483200 3.156711 6.017585 6.070424 6.970405 4.179293 3.630681 2.839041 1.885862 3.054306 6.023734 5.278089 6.808546 0.000000 2.950333 3.235856 1.943472 4.167057 3.342152 4.295474 2.942130 5.947765 5.030718 2.993325 2.192506 5.744113 6.220121 3.486096 5.816175 6.071124 7.012828 4.591355 4.035665 3.132975 2.304221 3.049096 5.795962 4.956050 6.489179 0.970736 0.000000 4.473358 4.626993 3.469405 5.712449 4.664932 5.580078 4.034608 6.981056 5.665566 3.521327 2.547050 6.972047 7.350504 3.957560 6.956365 7.017041 7.906507 4.994732 4.456373 3.592100 2.618868 3.900674 6.945976 6.195192 7.728164 0.965348 1.548457 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.773,1.6028,-.1637;.1919,.8027,-1.1915;2.172,1.4712,-.2318;.3788,2.9267,-.3304;.3304,1.1355,1.1765;-.6749,1.212,1.3695;.6412,.18,1.4591;-2.8499,-.627,-.6129;-1.5482,-2.158,.4579;1.0655,-1.1736,1.8773;1.8729,-1.326,1.3438;-2.173,1.2455,1.6656;-2.3278,1.1453,2.6139;.3865,-1.7733,1.4795;-2.538,.4298,1.245;-2.9427,-.9787,.3045;-3.8439,-1.318,.3743;-.7466,-2.7157,.5302;-.2466,-2.5492,-.2968;.9152,-1.9864,-1.6217;1.7434,-1.8684,-1.1179;.5749,-1.0823,-1.6947;-2.366,.0926,-2.1352;-1.5171,.4881,-1.8784;-2.9301,.8398,-2.3714;3.1154,-1.2103,-.004;3.0677,-.2515,-.1478;4.0545,-1.4309,.0335; 0.5859018 0.5107901 0.4067875 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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.52D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 4.73977446e-01 -1.12574860e+00 1.64116615e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001849743 0.005382410 0.005768643 -0.003421131 0.005430760 -0.006612862 -0.006278468 -0.007690970 0.001188191 0.009788396 -0.001698396 -0.000116307 0.000651138 0.000512902 0.001848526 -0.001998767 -0.003763654 -0.001799959 0.003627939 -0.001993392 -0.001585865 0.000640669 -0.000608229 -0.000930737 0.004220639 0.000699504 -0.000385019 -0.002991831 0.001833380 0.001584675 -0.000749398 -0.000628026 -0.000677615 0.002195576 0.000390407 0.000944255 -0.000072101 0.001390443 0.002474748 0.000034527 -0.000563089 0.000665532 -0.000209132 0.000613721 -0.001619942 -0.002724529 -0.000222961 0.000992451 0.000531307 0.002817018 -0.000462483 -0.001319505 0.002481292 0.000820227 -0.001156993 -0.001129275 -0.001747479 -0.001673964 0.002788380 -0.001039413 -0.001553557 -0.002363377 0.003236844 0.003840901 -0.001555290 -0.001486135 0.000821982 0.003001251 -0.000918475 -0.002760763 -0.001765029 -0.002539053 0.001987365 -0.002742835 0.003108128 0.000548451 0.003274408 -0.000927765 0.002884332 -0.003173309 -0.000278116 -0.003013339 -0.000718045 0.000495004 0.009788396 0.002712822 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558474788621 -936.558555709812 -0.000080921191 -936.558556180428 -0.000000470616 -936.558556484221 -0.000000303794 -936.558556524344 -0.000000040123 -936.558556524626 -0.000000000282 -936.558556524923 -0.000000000297 -936.558556525 7 9.335100911478e+02 -4.126175262549e+03 1.302987400750e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT54659S Fri May 5 11:45:38 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.903035 -0.392514 -0.412258 -0.426984 -0.932987 0.562314 0.601391 0.444276 0.393340 -0.806838 0.399320 -0.757693 0.324301 0.420462 0.461158 -0.794381 0.339597 -0.769822 0.384484 -0.646499 0.376121 0.297601 -0.584110 0.301943 0.302442 -0.656939 0.316086 0.353153 -0.00000 -24.66011 -24.65730 -24.65155 -19.16403 -19.14065 -19.13717 -19.13495 -19.13363 -19.12840 -19.12254 -19.11440 -6.87568 -1.21365 -1.17059 -1.16816 -1.06478 -1.03205 -1.03160 -1.02287 -1.01757 -1.01140 -1.01068 -0.99514 -0.60052 -0.58105 -0.55660 -0.55473 -0.54984 -0.53800 -0.53357 -0.53137 -0.52551 -0.52362 -0.51243 -0.50476 -0.44251 -0.43755 -0.43510 -0.43122 -0.42510 -0.40925 -0.40691 -0.40551 -0.40213 -0.40006 -0.38654 -0.38095 -0.38029 -0.37196 -0.33850 -0.33793 -0.33546 -0.33180 -0.32786 -0.32201 -0.31464 -0.00515 0.01785 0.02747 0.02951 0.06209 0.06973 0.07270 0.07979 0.08852 0.11167 0.11638 0.12543 0.12776 0.13087 0.14051 0.14485 0.15187 0.15899 0.16622 0.16918 0.17454 0.18022 0.18589 0.19079 0.19526 0.19886 0.20216 0.20986 0.21717 0.22652 0.22961 0.23489 0.23868 0.24001 0.24863 0.25465 0.25909 0.26413 0.26714 0.27152 0.27939 0.28162 0.28508 0.28949 0.29402 0.29948 0.30578 0.30705 0.31019 0.32137 0.32429 0.34931 0.35303 0.35933 0.36394 0.37678 0.39481 0.40307 0.42265 0.43693 0.43823 0.45197 0.46573 0.48057 0.48906 0.49980 0.50670 0.51023 0.51331 0.52948 0.53833 0.54598 0.54836 0.56602 0.57209 0.58588 0.59178 0.59916 0.61696 0.62635 0.64247 0.65333 0.66607 0.66784 0.68789 0.69522 0.72960 0.78047 0.93346 0.94933 0.95836 0.96697 0.98226 0.98784 0.99568 1.00744 1.01396 1.02232 1.03839 1.04404 1.05117 1.05269 1.06479 1.06829 1.07605 1.08610 1.09284 1.10788 1.11136 1.11954 1.12637 1.14968 1.15923 1.17433 1.23324 1.25222 1.26079 1.27187 1.28448 1.29816 1.30591 1.31661 1.32291 1.32601 1.33463 1.33769 1.34314 1.35709 1.37088 1.37259 1.37603 1.38670 1.39946 1.40264 1.42141 1.43511 1.43827 1.44466 1.47072 1.47710 1.48861 1.49335 1.51836 1.52270 1.54361 1.55766 1.57301 1.59269 1.59574 1.60695 1.61917 1.62279 1.65035 1.65936 1.67170 1.68975 1.70729 1.72468 1.74489 1.76923 1.78898 1.81504 1.83943 1.85412 1.87496 1.97844 2.00598 2.01856 2.02925 2.03886 2.05517 2.09648 2.10673 2.15398 2.17646 2.22373 2.24966 2.26762 2.28366 2.30023 2.32814 2.35259 2.37159 2.39090 2.39299 2.41298 2.42965 2.48301 2.53260 2.58114 2.59311 2.62869 2.67000 2.69382 2.70221 2.71224 2.73570 2.73931 2.76222 2.79356 2.82824 2.84335 2.88649 2.94796 3.06962 3.07860 3.09186 3.10448 3.11528 3.12497 3.13268 3.13808 3.14471 3.15094 3.16443 3.17007 3.18961 3.20385 3.22868 3.26924 3.30866 3.31098 3.31978 3.32252 3.33269 3.34734 3.37378 3.46783 3.61501 3.66832 3.70208 3.70250 3.70770 3.72222 3.74900 3.77553 3.79230 3.80168 3.80338 3.81430 3.83281 3.83315 3.87619 3.90194 3.90522 3.92174 3.92304 3.93403 3.93444 3.94456 3.94479 3.95025 3.97186 4.07990 4.23401 4.24839 4.39410 4.64905 4.65977 4.98923 4.99814 5.00656 5.01192 5.04837 5.05412 5.06787 5.09515 5.35642 5.37573 5.39663 5.41083 5.43293 5.46160 5.50279 5.56911 5.63117 5.63532 5.65564 5.66318 5.67024 5.72430 5.74377 5.78747 6.32307 6.32897 6.34201 6.39123 6.43369 6.44478 6.52022 6.62649 6.67888 14.55232 49.87195 49.88835 49.90546 49.91735 49.92718 49.93511 49.94292 49.98285 66.82984 66.83746 66.85086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.016387 -0.465221 -0.419425 -0.407712 -0.910089 0.574196 0.601006 0.426265 0.393421 -0.793861 0.376960 -0.752025 0.334182 0.413188 0.431908 -0.748727 0.346442 -0.779599 0.376236 -0.666290 0.369538 0.303886 -0.660981 0.321996 0.320664 -0.699004 0.320960 0.375699 -0.00000 -1.49269690e+00 -1.63154285e-01 8.83065944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7941 -0.4147 2.2445 4.4277 -36.1551 -104.6736 -78.7219 -8.8317 -2.5471 -2.0004 37.0284 -31.4901 -5.5384 -8.8317 -2.5471 -2.0004 -10.2367 15.2237 21.6760 -0.9242 -39.5314 3.9405 -36.4640 41.1795 0.2979 7.7354 -784.4367 -1542.5096 -749.9418 -56.0639 3.0919 -44.8994 1.2235 -73.5087 -13.0728 -423.1974 -326.5157 -368.4631 -43.7571 28.9709 -26.7948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5585565 5.171E-9 1.027E-5 8.9554264,-2.0772052,-6.8782211,24.3678099,-5.1552889,4.9109195 C01 [X(B1F3H16O8)] 0.8401559 1.391865 0.6256347 0.000007592 -0.000021058 0.000028452 0.000005273 0.000015329 -0.000021541 0.000010352 -0.000002112 -0.000001603 -0.000005409 0.000010238 -0.000009200 -0.000001581 0.000009003 0.000009418 0.000037174 0.000009302 -0.000001044 -0.000001728 -0.000016529 -0.000017843 0.000001027 0.000005499 -0.000007966 -0.000005646 -0.000001845 -0.000003846 -0.000020417 0.000008251 0.000011313 0.000004967 -0.000002273 0.000000855 -0.000001117 0.000001267 -0.000006144 -0.000003047 0.000001467 -0.000000512 -0.000001093 -0.000009423 -0.000006574 -0.000005386 0.000007660 0.000000489 -0.000009176 0.000003802 0.000001731 -0.000006788 0.000004872 0.000003402 0.000002716 0.000000182 0.000005411 -0.000000336 0.000002956 0.000014422 -0.000010591 -0.000013922 0.000003757 0.000012462 0.000006955 -0.000006663 -0.000004905 0.000001732 0.000002695 -0.000021569 -0.000002190 0.000007319 0.000006792 0.000001083 -0.000011516 -0.000000839 0.000015928 0.000003364 0.000004949 -0.000022436 -0.000017119 0.000003316 -0.000007044 0.000003370 0.000003006 -0.000006694 0.000015572 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5182,-1.6655,.4089;.5002,-1.0185,-.862;-.5584,-2.5693,.4657;1.7365,-2.3155,.5792;.3463,-.674,1.5033;1.09,.0277,1.5947;-.5712,-.1778,1.5381;1.5989,2.2042,-1.0599;-.5169,2.6134,-.3243;-1.862,.5414,1.6025;-2.4765,-.0676,1.143;2.1414,1.1291,1.7161;2.0672,1.5679,2.5736;-1.7476,1.2995,.9771;1.8857,1.8058,1.0436;1.31,2.7579,-.2958;1.7062,3.6284,-.4275;-1.4817,2.4462,-.3219;-1.6213,1.7576,-1.0059;-1.8958,.2073,-1.9771;-2.463,-.3056,-1.3699;-1.0183,-.1758,-1.83;1.9383,.9658,-2.2519;1.5787,.1856,-1.7993;2.8858,.7967,-2.3299;-3.1158,-1.384,.0328;-2.3995,-2.0264,.1611;-3.9402,-1.8797,.1128; Gaussian 16 GINC-CIBELES2-213 LAMSABHI Optimization 8h2O-BF3/ CONF42 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5182,-1.6655,.4089;.5002,-1.0185,-.862;-.5584,-2.5693,.4657;1.7365,-2.3155,.5792;.3463,-.674,1.5033;1.09,.0277,1.5947;-.5712,-.1778,1.5381;1.5989,2.2042,-1.0599;-.5169,2.6134,-.3243;-1.862,.5414,1.6025;-2.4765,-.0676,1.143;2.1414,1.1291,1.7161;2.0672,1.5679,2.5736;-1.7476,1.2995,.9771;1.8857,1.8058,1.0436;1.31,2.7579,-.2958;1.7062,3.6284,-.4275;-1.4817,2.4462,-.3219;-1.6213,1.7576,-1.0059;-1.8958,.2073,-1.9771;-2.463,-.3056,-1.3699;-1.0183,-.1758,-1.83;1.9383,.9658,-2.2519;1.5787,.1856,-1.7993;2.8858,.7967,-2.3299;-3.1158,-1.384,.0328;-2.3995,-2.0264,.1611;-3.9402,-1.8797,.1128; Optimization 8h2O-BF3/ CONF42 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF42/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 18 19 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 18 16 17 19 20 21 22 26 24 25 27 28 1.4262 1.4068 1.3913 1.4868 1.0265 1.0437 1.5275 1.479 0.9868 1.752 0.9792 0.9796 0.9894 1.8369 0.9661 0.9877 1.753 1.7413 0.9654 0.9806 1.8499 0.9765 0.9687 1.8859 0.9711 0.9656 0.9707 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 15 9 9 14 19 19 21 8 8 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 15 17 17 14 19 19 21 22 22 24 25 25 21 27 28 27 28 28 108.5287 109.3948 110.6053 111.4085 108.0733 108.8274 115.9527 116.3115 107.9953 102.9925 104.1329 104.6176 110.1921 105.1714 105.8547 101.0703 106.2697 117.5293 105.2456 104.9781 92.0577 101.5332 96.734 102.9415 100.3101 111.6471 105.0854 85.3709 97.9094 127.9623 102.7914 130.6127 106.2195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 10 12 18 20 5 5 16 10 10 12 18 20 6 7 8 11 14 15 19 21 6 7 8 11 14 15 19 21 12 10 23 26 18 16 20 26 12 10 23 26 18 16 20 26 9 8 1 1 1 1 1 1 9 8 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.2135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8125 168.7531 161.9814 172.1993 169.7754 170.0662 164.7065 178.7925 180.9266 177.734 184.9474 174.7276 181.1671 171.7193 177.8793 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 13 13 15 15 17 17 9 9 14 14 19 19 19 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 26 26 16 16 16 16 23 23 23 23 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 27 28 21 27 28 8 17 8 17 24 25 24 25 21 22 21 22 11 27 28 11 27 28 -63.4906 65.1159 177.8362 -53.5573 56.7095 -174.684 24.2132 -84.8728 156.6111 47.5251 -165.2569 81.7044 63.105 -49.9337 -29.6259 75.6042 -135.2856 -30.0556 -86.9834 15.5414 131.4638 17.9828 120.5076 -123.57 -72.8027 172.3521 171.1568 56.3116 45.8245 -63.6262 169.8086 60.3579 131.0915 27.2107 26.9589 -76.922 -14.142 -111.13 125.1612 83.2641 -13.7239 -137.4327 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00103 0.00150 0.00175 0.00225 0.00271 0.00288 0.00419 0.00506 0.00563 0.00625 0.00682 0.00779 0.00841 0.00843 0.00918 0.00970 0.01046 0.01100 0.01168 0.01281 0.01348 0.01390 0.01453 0.01491 0.01690 0.01895 0.01929 0.02150 0.02229 0.02277 0.02326 0.02457 0.02608 0.02854 0.03298 0.04155 0.04353 0.05069 0.05373 0.06001 0.06033 0.06349 0.06573 0.07244 0.07641 0.08034 0.09304 0.09747 0.12245 0.13047 0.14636 0.18439 0.19410 0.20067 0.26440 0.28792 0.30844 0.33620 0.35349 0.39252 0.42632 0.43648 0.44567 0.44886 0.45666 0.46663 0.47813 0.49503 0.49850 0.50979 0.52415 0.52570 0.52650 0.52664 0.74601 1.03477 2.07495 Angle between quadratic step and forces= 71.34 degrees. 1 2 3 0.00130402 0.00000555 0.00000000 0.00000533 0.00000303 0.00000303 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.69522 2.65846 2.62916 2.80958 1.93990 1.97235 2.88650 2.79483 1.86484 3.31088 1.85038 1.85117 1.86979 3.47115 1.82559 1.86652 3.31268 3.29049 1.82441 1.85303 3.49580 1.84528 1.83064 3.56376 1.83505 1.82472 1.83442 1.82424 1.89418 1.90930 1.93043 1.94445 1.88623 1.89940 2.02376 2.03002 1.88487 1.79756 1.81746 1.82592 1.92322 1.83559 1.84751 1.76401 1.85476 2.05127 1.83688 1.83221 1.60671 1.77209 1.68833 1.79667 1.75074 1.94861 1.83409 1.49000 1.70884 2.23336 1.79405 2.27962 1.85388 3.09296 3.13832 2.94530 2.82711 3.00544 2.96314 2.96821 2.87467 3.12052 3.15776 3.10204 3.22794 3.04957 3.16196 2.99707 3.10458 -1.10812 1.13649 3.10383 -0.93475 0.98977 -3.04881 0.42260 -1.48131 2.73338 0.82947 -2.88428 1.42601 1.10139 -0.87151 -0.51707 1.31954 -2.36118 -0.52457 -1.51815 0.27125 2.29448 0.31386 2.10325 -2.15670 -1.27065 3.00811 2.98725 0.98282 0.79979 -1.11049 2.96372 1.05344 2.28798 0.47492 0.47052 -1.34254 -0.24682 -1.93958 2.18447 1.45323 -0.23953 -2.39865 0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00007 -0.00007 0.00003 0.00028 -0.00028 -0.00093 0.00113 0.00006 -0.00044 0.00000 0.00007 -0.00007 -0.00027 0.00000 0.00004 0.00046 -0.00043 -0.00000 -0.00007 0.00095 -0.00013 0.00000 0.00133 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00010 0.00004 0.00007 0.00002 -0.00000 -0.00035 0.00043 -0.00036 -0.00031 0.00011 -0.00024 0.00008 0.00004 0.00020 0.00006 -0.00019 0.00054 -0.00004 -0.00082 0.00069 -0.00019 -0.00005 0.00103 -0.00159 0.00006 -0.00190 -0.00020 -0.00500 0.00190 0.00496 0.00002 0.00016 0.00027 0.00018 0.00146 0.00007 -0.00008 -0.00028 -0.00099 -0.00001 -0.00038 0.00007 -0.00174 0.00014 0.00010 -0.00014 0.00082 -0.00067 -0.00037 -0.00066 -0.00036 -0.00076 -0.00046 -0.00173 -0.00159 -0.00154 -0.00140 0.00068 0.00066 0.00068 0.00067 0.00155 0.00133 0.00196 0.00175 -0.00091 0.00097 -0.00203 -0.00103 0.00086 -0.00215 0.00070 0.00062 0.00090 0.00082 -0.00150 -0.00169 -0.00163 -0.00183 0.00033 0.00034 0.00004 0.00005 0.00038 0.00097 -0.00554 0.00013 0.00072 -0.00579 0.00016 -0.00007 -0.00007 0.00003 0.00028 -0.00028 -0.00093 0.00113 0.00006 -0.00044 0.00000 0.00007 -0.00007 -0.00027 0.00000 0.00004 0.00046 -0.00043 -0.00000 -0.00007 0.00095 -0.00013 0.00000 0.00133 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00010 0.00004 0.00007 0.00002 -0.00000 -0.00035 0.00043 -0.00036 -0.00032 0.00011 -0.00024 0.00008 0.00004 0.00020 0.00006 -0.00019 0.00054 -0.00004 -0.00082 0.00069 -0.00019 -0.00005 0.00103 -0.00159 0.00006 -0.00190 -0.00020 -0.00499 0.00189 0.00495 0.00000 0.00016 0.00027 0.00018 0.00146 0.00007 -0.00008 -0.00028 -0.00100 -0.00001 -0.00038 0.00007 -0.00173 0.00014 0.00010 -0.00014 0.00083 -0.00067 -0.00037 -0.00066 -0.00036 -0.00076 -0.00046 -0.00173 -0.00159 -0.00154 -0.00140 0.00068 0.00066 0.00068 0.00067 0.00155 0.00133 0.00196 0.00175 -0.00091 0.00097 -0.00203 -0.00103 0.00085 -0.00215 0.00070 0.00062 0.00090 0.00082 -0.00150 -0.00169 -0.00163 -0.00183 0.00033 0.00034 0.00004 0.00005 0.00038 0.00098 -0.00555 0.00013 0.00073 -0.00580 2.69537 2.65839 2.62909 2.80961 1.94018 1.97207 2.88557 2.79595 1.86490 3.31044 1.85038 1.85124 1.86972 3.47088 1.82560 1.86656 3.31314 3.29006 1.82441 1.85296 3.49675 1.84515 1.83064 3.56509 1.83505 1.82472 1.83440 1.82424 1.89418 1.90927 1.93033 1.94448 1.88631 1.89941 2.02376 2.02967 1.88531 1.79720 1.81715 1.82603 1.92298 1.83567 1.84756 1.76421 1.85482 2.05108 1.83742 1.83218 1.60589 1.77278 1.68814 1.79662 1.75177 1.94702 1.83415 1.48810 1.70864 2.22837 1.79594 2.28457 1.85388 3.09312 3.13859 2.94548 2.82857 3.00551 2.96306 2.96794 2.87368 3.12051 3.15739 3.10211 3.22621 3.04971 3.16207 2.99692 3.10541 -1.10879 1.13611 3.10317 -0.93511 0.98901 -3.04927 0.42088 -1.48290 2.73184 0.82807 -2.88360 1.42668 1.10207 -0.87084 -0.51552 1.32087 -2.35922 -0.52282 -1.51906 0.27222 2.29244 0.31283 2.10411 -2.15886 -1.26994 3.00873 2.98815 0.98364 0.79829 -1.11218 2.96209 1.05162 2.28830 0.47525 0.47056 -1.34249 -0.24645 -1.93861 2.17892 1.45336 -0.23880 -2.40445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.007460 0.001305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.869196e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 953.1382121089 28 28 28 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) -0.0303179349 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.426247 0.000000 1.406794 2.299665 0.000000 1.391291 2.299513 2.311627 0.000000 1.486764 2.395240 2.342496 2.341209 0.000000 2.144790 2.734558 3.276614 2.634390 1.026550 0.000000 2.162283 2.759613 2.620989 3.288640 1.043720 1.674864 0.000000 4.277815 3.410559 5.455943 4.809690 4.052486 3.470231 4.139175 0.000000 4.462994 3.809778 5.242749 5.494400 3.859046 3.598652 3.355933 2.277084 0.000000 3.458366 3.753230 3.559182 4.707219 2.522600 2.996356 1.478959 4.672341 3.132911 0.000000 3.472842 3.712802 3.224357 4.808372 2.909637 3.596277 1.948942 5.159680 3.630523 0.979597 0.000000 3.486172 3.735293 4.746605 3.649920 2.553162 1.527472 3.016289 3.025919 3.665098 4.047899 4.804758 0.000000 4.188070 4.576896 5.334101 4.378092 3.022030 2.070056 3.328766 3.718339 4.020960 4.175541 5.036522 0.966061 0.000000 3.774675 3.715913 4.079646 5.036432 2.925075 3.170297 1.970013 4.020762 2.221374 0.989450 1.558153 3.962248 4.144054 0.000000 3.784611 3.678049 5.044729 4.150139 2.954739 2.024462 3.196215 2.160021 2.880245 3.994543 4.748525 0.987720 1.558922 3.668994 0.000000 4.548622 3.903502 5.696445 5.165940 3.992886 3.328070 3.939591 0.986832 1.832791 4.310203 4.938707 2.718833 3.197316 3.618808 1.741254 0.000000 5.489629 4.820429 6.658608 6.028606 4.907888 4.175329 4.851494 1.561964 2.445984 5.136365 5.798389 3.321260 3.658177 4.396006 2.349046 0.965435 0.000000 4.630352 4.027892 5.160274 5.817464 4.050765 4.016959 3.342749 3.176979 0.979178 2.734290 3.074853 4.360625 4.663649 1.752992 3.689719 2.809127 3.401636 0.000000 4.277468 3.496855 4.692280 5.511559 4.009995 4.135980 3.364551 3.251425 1.554554 2.888029 2.946226 4.686353 5.143254 2.039108 4.062221 3.177565 3.860857 0.980581 0.000000 3.876624 2.913242 3.932681 5.108144 4.232900 4.658889 3.776224 4.128182 3.228423 3.595317 3.185546 5.548774 6.185903 3.153146 5.097085 4.428247 5.203794 2.814980 1.849896 0.000000 3.728438 3.089783 3.481606 5.047232 4.035291 4.639387 3.471584 4.784800 3.660810 3.148605 2.524157 5.725610 6.291560 2.932025 5.403225 4.977366 5.809186 3.103878 2.257863 0.976479 0.000000 3.097228 1.988213 3.348242 4.239279 3.636131 4.026773 3.397673 3.620402 3.209123 3.606659 3.313078 4.925601 5.652629 3.253954 4.540720 4.047380 4.884855 3.060109 2.186512 0.968733 1.521728 0.000000 4.002597 2.817396 5.110425 4.338578 4.396060 4.049199 4.687250 1.752044 3.529651 5.429461 5.664282 3.976568 4.864599 4.911607 3.401333 2.726270 3.235960 4.196804 3.853608 3.918127 4.665458 3.197388 0.000000 3.070396 1.868575 4.157759 3.455072 3.628317 3.432562 3.986544 2.149799 3.530068 4.851481 5.016547 3.682988 4.612011 4.473618 3.286537 2.991492 3.708156 4.081565 3.652479 3.479186 4.094076 2.622279 0.971069 0.000000 4.378250 3.337781 5.568471 4.412445 4.827582 4.383908 5.278497 2.291329 4.347576 6.170126 6.446881 4.127345 5.030812 5.714669 3.660538 3.235287 3.609590 5.082143 4.794800 4.830712 5.544956 4.054367 0.965598 1.537343 0.000000 3.664211 3.742895 2.851782 4.970972 3.827870 4.703284 3.193052 6.024669 4.781295 2.782590 1.836852 6.065214 6.483200 3.156711 6.017585 6.070424 6.970405 4.179293 3.630681 2.839041 1.885862 3.054306 6.023734 5.278089 6.808546 0.000000 2.950333 3.235856 1.943472 4.167057 3.342152 4.295474 2.942130 5.947765 5.030718 2.993325 2.192506 5.744113 6.220121 3.486096 5.816175 6.071124 7.012828 4.591355 4.035665 3.132975 2.304221 3.049096 5.795962 4.956050 6.489179 0.970736 0.000000 4.473358 4.626993 3.469405 5.712449 4.664932 5.580078 4.034608 6.981056 5.665566 3.521327 2.547050 6.972047 7.350504 3.957560 6.956365 7.017041 7.906507 4.994732 4.456373 3.592100 2.618868 3.900674 6.945976 6.195192 7.728164 0.965348 1.548457 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.773,1.6028,-.1637;.1919,.8027,-1.1915;2.172,1.4712,-.2318;.3788,2.9267,-.3304;.3304,1.1355,1.1765;-.6749,1.212,1.3695;.6412,.18,1.4591;-2.8499,-.627,-.6129;-1.5482,-2.158,.4579;1.0655,-1.1736,1.8773;1.8729,-1.326,1.3438;-2.173,1.2455,1.6656;-2.3278,1.1453,2.6139;.3865,-1.7733,1.4795;-2.538,.4298,1.245;-2.9427,-.9787,.3045;-3.8439,-1.318,.3743;-.7466,-2.7157,.5302;-.2466,-2.5492,-.2968;.9152,-1.9864,-1.6217;1.7434,-1.8684,-1.1179;.5749,-1.0823,-1.6947;-2.366,.0926,-2.1352;-1.5171,.4881,-1.8784;-2.9301,.8398,-2.3714;3.1154,-1.2103,-.004;3.0677,-.2515,-.1478;4.0545,-1.4309,.0335; 0.5859018 0.5107901 0.4067875 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= 360 RedAO= T EigKep= 1.52D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558556524921 -936.558556525 1 9.335100621852e+02 -4.126175253511e+03 1.302987420673e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.02D+01 1.13D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.17D+00 1.37D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.99D-02 2.17D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.07D-04 8.17D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.07D-07 4.29D-05. 56 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.77D-10 1.56D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.76D-13 4.74D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.65D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 485 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.718 -0.519 103.948 -0.853 -0.396 100.507 103.836 -0.829 98.011 -0.397 -0.653 93.579 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7739.300S Fri May 5 12:01:47 2023 -24.66011 -24.65730 -24.65155 -19.16403 -19.14065 -19.13717 -19.13495 -19.13363 -19.12840 -19.12254 -19.11440 -6.87568 -1.21365 -1.17059 -1.16816 -1.06478 -1.03205 -1.03160 -1.02287 -1.01757 -1.01140 -1.01068 -0.99514 -0.60052 -0.58105 -0.55660 -0.55473 -0.54984 -0.53800 -0.53357 -0.53137 -0.52551 -0.52362 -0.51243 -0.50476 -0.44251 -0.43755 -0.43510 -0.43122 -0.42510 -0.40925 -0.40691 -0.40551 -0.40213 -0.40006 -0.38654 -0.38095 -0.38029 -0.37196 -0.33850 -0.33793 -0.33546 -0.33180 -0.32786 -0.32201 -0.31464 -0.00515 0.01785 0.02747 0.02951 0.06209 0.06973 0.07270 0.07979 0.08852 0.11167 0.11638 0.12543 0.12776 0.13087 0.14051 0.14485 0.15187 0.15899 0.16622 0.16918 0.17454 0.18022 0.18589 0.19079 0.19526 0.19886 0.20216 0.20986 0.21717 0.22652 0.22961 0.23489 0.23868 0.24001 0.24863 0.25465 0.25909 0.26413 0.26715 0.27152 0.27939 0.28162 0.28508 0.28949 0.29402 0.29948 0.30578 0.30705 0.31019 0.32137 0.32429 0.34931 0.35303 0.35933 0.36394 0.37678 0.39481 0.40307 0.42265 0.43693 0.43823 0.45197 0.46573 0.48057 0.48906 0.49980 0.50670 0.51023 0.51331 0.52948 0.53833 0.54598 0.54836 0.56602 0.57209 0.58588 0.59178 0.59916 0.61696 0.62635 0.64247 0.65333 0.66607 0.66784 0.68789 0.69522 0.72960 0.78047 0.93346 0.94933 0.95836 0.96697 0.98226 0.98784 0.99568 1.00744 1.01396 1.02232 1.03839 1.04404 1.05117 1.05269 1.06479 1.06829 1.07605 1.08610 1.09284 1.10788 1.11136 1.11954 1.12637 1.14968 1.15923 1.17433 1.23324 1.25222 1.26079 1.27187 1.28448 1.29816 1.30591 1.31661 1.32291 1.32601 1.33463 1.33769 1.34314 1.35709 1.37088 1.37259 1.37603 1.38670 1.39946 1.40264 1.42141 1.43511 1.43827 1.44466 1.47072 1.47710 1.48861 1.49335 1.51836 1.52270 1.54361 1.55766 1.57301 1.59269 1.59574 1.60695 1.61917 1.62279 1.65035 1.65936 1.67170 1.68975 1.70729 1.72468 1.74489 1.76923 1.78898 1.81504 1.83943 1.85412 1.87496 1.97844 2.00598 2.01856 2.02925 2.03886 2.05517 2.09648 2.10673 2.15398 2.17646 2.22373 2.24966 2.26762 2.28366 2.30023 2.32814 2.35259 2.37159 2.39090 2.39299 2.41298 2.42965 2.48301 2.53260 2.58114 2.59311 2.62869 2.67000 2.69382 2.70221 2.71224 2.73570 2.73931 2.76222 2.79356 2.82824 2.84335 2.88649 2.94796 3.06962 3.07860 3.09186 3.10448 3.11528 3.12497 3.13268 3.13808 3.14471 3.15094 3.16443 3.17007 3.18961 3.20385 3.22868 3.26924 3.30866 3.31098 3.31978 3.32252 3.33270 3.34734 3.37378 3.46783 3.61501 3.66832 3.70208 3.70250 3.70770 3.72222 3.74900 3.77553 3.79230 3.80168 3.80338 3.81430 3.83281 3.83315 3.87619 3.90194 3.90522 3.92174 3.92304 3.93403 3.93444 3.94456 3.94479 3.95025 3.97186 4.07990 4.23401 4.24839 4.39410 4.64905 4.65977 4.98923 4.99814 5.00656 5.01192 5.04837 5.05412 5.06787 5.09515 5.35642 5.37573 5.39663 5.41083 5.43293 5.46160 5.50279 5.56912 5.63117 5.63532 5.65564 5.66318 5.67024 5.72430 5.74377 5.78747 6.32307 6.32897 6.34201 6.39123 6.43369 6.44478 6.52022 6.62649 6.67888 14.55232 49.87195 49.88835 49.90546 49.91735 49.92718 49.93511 49.94292 49.98285 66.82984 66.83746 66.85086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.016386 -0.465220 -0.419425 -0.407712 -0.910089 0.574196 0.601006 0.426265 0.393421 -0.793860 0.376960 -0.752025 0.334182 0.413187 0.431908 -0.748727 0.346442 -0.779600 0.376236 -0.666289 0.369538 0.303886 -0.660981 0.321996 0.320664 -0.699004 0.320960 0.375699 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 1.016386 -0.465220 -0.419425 -0.407712 0.265113 -0.003713 0.014065 0.023980 -0.009942 0.007135 -0.018321 -0.002345 0.00000 -1.49269693e+00 -1.63153248e-01 8.83066090e-01 1.09717581e+02 -5.19315465e-01 1.03947520e+02 -8.52525195e-01 -3.96217293e-01 1.00506906e+02 -17.4072 -8.8648 -0.0016 -0.0012 -0.0007 8.6256 37.0663 40.2145 48.3204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7372 39.0732 48.1682 52.3556 66.2120 73.3989 77.6257 95.1342 98.3150 114.8666 128.3544 147.3544 152.5968 178.1215 192.7786 198.9045 205.6017 222.0021 227.9101 240.2292 253.1296 258.6548 269.1686 276.1591 279.2394 320.5768 346.9189 363.3590 371.7277 381.1052 407.1932 421.9956 477.7818 485.2291 497.5567 509.7166 515.1215 524.2497 561.1056 596.5946 605.1698 656.2987 737.8658 739.4951 750.3107 791.4099 797.0648 833.5233 926.8885 976.4944 1035.7379 1072.3324 1188.8593 1330.7733 1585.2087 1594.0347 1609.7251 1633.7692 1647.1457 1652.1041 1664.0134 1731.8383 2274.3285 2635.9841 3301.3363 3321.1822 3377.3875 3481.9348 3520.7436 3527.5698 3589.5907 3699.2793 3710.1732 3765.6872 3818.5010 3827.9944 3833.0304 3839.8724 6.1448 7.3308 6.4357 7.3849 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-0.000011474 -0.000000803 0.000015925 0.000003357 0.000004938 -0.000022482 -0.000017119 0.000003289 -0.000007032 0.000003365 0.000003030 -0.000006684 0.000015567 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5182,-1.6655,.4089;.5002,-1.0185,-.862;-.5584,-2.5693,.4657;1.7365,-2.3155,.5792;.3463,-.674,1.5033;1.09,.0277,1.5947;-.5712,-.1778,1.5381;1.5989,2.2042,-1.0599;-.5169,2.6134,-.3243;-1.862,.5414,1.6025;-2.4765,-.0676,1.143;2.1414,1.1291,1.7161;2.0672,1.5679,2.5736;-1.7476,1.2995,.9771;1.8857,1.8058,1.0436;1.31,2.7579,-.2958;1.7062,3.6284,-.4275;-1.4817,2.4462,-.3219;-1.6213,1.7576,-1.0059;-1.8958,.2073,-1.9771;-2.463,-.3056,-1.3699;-1.0183,-.1758,-1.83;1.9383,.9658,-2.2519;1.5787,.1856,-1.7993;2.8858,.7967,-2.3299;-3.1158,-1.384,.0328;-2.3995,-2.0264,.1611;-3.9402,-1.8797,.1128; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5182,-1.6655,.4089;.5002,-1.0185,-.862;-.5584,-2.5693,.4657;1.7365,-2.3155,.5792;.3463,-.674,1.5033;1.09,.0277,1.5947;-.5712,-.1778,1.5381;1.5989,2.2042,-1.0599;-.5169,2.6134,-.3243;-1.862,.5414,1.6025;-2.4765,-.0676,1.143;2.1414,1.1291,1.7161;2.0672,1.5679,2.5736;-1.7476,1.2995,.9771;1.8857,1.8058,1.0436;1.31,2.7579,-.2958;1.7062,3.6284,-.4275;-1.4817,2.4462,-.3219;-1.6213,1.7576,-1.0059;-1.8958,.2073,-1.9771;-2.463,-.3056,-1.3699;-1.0183,-.1758,-1.83;1.9383,.9658,-2.2519;1.5787,.1856,-1.7993;2.8858,.7967,-2.3299;-3.1158,-1.384,.0328;-2.3995,-2.0264,.1611;-3.9402,-1.8797,.1128; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF42 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 953.1382121089 28 28 28 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) -0.0303179349 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426247 0.000000 1.406794 2.299665 0.000000 1.391291 2.299513 2.311627 0.000000 1.486764 2.395240 2.342496 2.341209 0.000000 2.144790 2.734558 3.276614 2.634390 1.026550 0.000000 2.162283 2.759613 2.620989 3.288640 1.043720 1.674864 0.000000 4.277815 3.410559 5.455943 4.809690 4.052486 3.470231 4.139175 0.000000 4.462994 3.809778 5.242749 5.494400 3.859046 3.598652 3.355933 2.277084 0.000000 3.458366 3.753230 3.559182 4.707219 2.522600 2.996356 1.478959 4.672341 3.132911 0.000000 3.472842 3.712802 3.224357 4.808372 2.909637 3.596277 1.948942 5.159680 3.630523 0.979597 0.000000 3.486172 3.735293 4.746605 3.649920 2.553162 1.527472 3.016289 3.025919 3.665098 4.047899 4.804758 0.000000 4.188070 4.576896 5.334101 4.378092 3.022030 2.070056 3.328766 3.718339 4.020960 4.175541 5.036522 0.966061 0.000000 3.774675 3.715913 4.079646 5.036432 2.925075 3.170297 1.970013 4.020762 2.221374 0.989450 1.558153 3.962248 4.144054 0.000000 3.784611 3.678049 5.044729 4.150139 2.954739 2.024462 3.196215 2.160021 2.880245 3.994543 4.748525 0.987720 1.558922 3.668994 0.000000 4.548622 3.903502 5.696445 5.165940 3.992886 3.328070 3.939591 0.986832 1.832791 4.310203 4.938707 2.718833 3.197316 3.618808 1.741254 0.000000 5.489629 4.820429 6.658608 6.028606 4.907888 4.175329 4.851494 1.561964 2.445984 5.136365 5.798389 3.321260 3.658177 4.396006 2.349046 0.965435 0.000000 4.630352 4.027892 5.160274 5.817464 4.050765 4.016959 3.342749 3.176979 0.979178 2.734290 3.074853 4.360625 4.663649 1.752992 3.689719 2.809127 3.401636 0.000000 4.277468 3.496855 4.692280 5.511559 4.009995 4.135980 3.364551 3.251425 1.554554 2.888029 2.946226 4.686353 5.143254 2.039108 4.062221 3.177565 3.860857 0.980581 0.000000 3.876624 2.913242 3.932681 5.108144 4.232900 4.658889 3.776224 4.128182 3.228423 3.595317 3.185546 5.548774 6.185903 3.153146 5.097085 4.428247 5.203794 2.814980 1.849896 0.000000 3.728438 3.089783 3.481606 5.047232 4.035291 4.639387 3.471584 4.784800 3.660810 3.148605 2.524157 5.725610 6.291560 2.932025 5.403225 4.977366 5.809186 3.103878 2.257863 0.976479 0.000000 3.097228 1.988213 3.348242 4.239279 3.636131 4.026773 3.397673 3.620402 3.209123 3.606659 3.313078 4.925601 5.652629 3.253954 4.540720 4.047380 4.884855 3.060109 2.186512 0.968733 1.521728 0.000000 4.002597 2.817396 5.110425 4.338578 4.396060 4.049199 4.687250 1.752044 3.529651 5.429461 5.664282 3.976568 4.864599 4.911607 3.401333 2.726270 3.235960 4.196804 3.853608 3.918127 4.665458 3.197388 0.000000 3.070396 1.868575 4.157759 3.455072 3.628317 3.432562 3.986544 2.149799 3.530068 4.851481 5.016547 3.682988 4.612011 4.473618 3.286537 2.991492 3.708156 4.081565 3.652479 3.479186 4.094076 2.622279 0.971069 0.000000 4.378250 3.337781 5.568471 4.412445 4.827582 4.383908 5.278497 2.291329 4.347576 6.170126 6.446881 4.127345 5.030812 5.714669 3.660538 3.235287 3.609590 5.082143 4.794800 4.830712 5.544956 4.054367 0.965598 1.537343 0.000000 3.664211 3.742895 2.851782 4.970972 3.827870 4.703284 3.193052 6.024669 4.781295 2.782590 1.836852 6.065214 6.483200 3.156711 6.017585 6.070424 6.970405 4.179293 3.630681 2.839041 1.885862 3.054306 6.023734 5.278089 6.808546 0.000000 2.950333 3.235856 1.943472 4.167057 3.342152 4.295474 2.942130 5.947765 5.030718 2.993325 2.192506 5.744113 6.220121 3.486096 5.816175 6.071124 7.012828 4.591355 4.035665 3.132975 2.304221 3.049096 5.795962 4.956050 6.489179 0.970736 0.000000 4.473358 4.626993 3.469405 5.712449 4.664932 5.580078 4.034608 6.981056 5.665566 3.521327 2.547050 6.972047 7.350504 3.957560 6.956365 7.017041 7.906507 4.994732 4.456373 3.592100 2.618868 3.900674 6.945976 6.195192 7.728164 0.965348 1.548457 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.773,1.6028,-.1637;.1919,.8027,-1.1915;2.172,1.4712,-.2318;.3788,2.9267,-.3304;.3304,1.1355,1.1765;-.6749,1.212,1.3695;.6412,.18,1.4591;-2.8499,-.627,-.6129;-1.5482,-2.158,.4579;1.0655,-1.1736,1.8773;1.8729,-1.326,1.3438;-2.173,1.2455,1.6656;-2.3278,1.1453,2.6139;.3865,-1.7733,1.4795;-2.538,.4298,1.245;-2.9427,-.9787,.3045;-3.8439,-1.318,.3743;-.7466,-2.7157,.5302;-.2466,-2.5492,-.2968;.9152,-1.9864,-1.6217;1.7434,-1.8684,-1.1179;.5749,-1.0823,-1.6947;-2.366,.0926,-2.1352;-1.5171,.4881,-1.8784;-2.9301,.8398,-2.3714;3.1154,-1.2103,-.004;3.0677,-.2515,-.1478;4.0545,-1.4309,.0335; 0.5859018 0.5107901 0.4067875 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= 360 RedAO= T EigKep= 1.52D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558556524893 -936.558556525 1 9.335101038799e+02 -4.126175268575e+03 1.302987394043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT113.400S Fri May 5 12:02:02 2023 -24.66011 -24.65730 -24.65155 -19.16403 -19.14065 -19.13717 -19.13495 -19.13363 -19.12841 -19.12254 -19.11440 -6.87568 -1.21365 -1.17059 -1.16816 -1.06478 -1.03205 -1.03160 -1.02287 -1.01757 -1.01140 -1.01068 -0.99514 -0.60052 -0.58105 -0.55660 -0.55473 -0.54984 -0.53800 -0.53357 -0.53137 -0.52551 -0.52362 -0.51243 -0.50476 -0.44251 -0.43755 -0.43510 -0.43122 -0.42510 -0.40925 -0.40691 -0.40551 -0.40213 -0.40006 -0.38654 -0.38095 -0.38029 -0.37196 -0.33850 -0.33793 -0.33546 -0.33180 -0.32786 -0.32201 -0.31464 -0.00516 0.01785 0.02747 0.02951 0.06209 0.06973 0.07270 0.07979 0.08852 0.11167 0.11638 0.12543 0.12776 0.13087 0.14051 0.14485 0.15187 0.15899 0.16622 0.16918 0.17454 0.18022 0.18589 0.19079 0.19526 0.19886 0.20216 0.20986 0.21717 0.22652 0.22961 0.23489 0.23868 0.24001 0.24863 0.25465 0.25909 0.26413 0.26714 0.27152 0.27939 0.28162 0.28508 0.28949 0.29402 0.29948 0.30578 0.30705 0.31019 0.32137 0.32429 0.34931 0.35303 0.35933 0.36394 0.37678 0.39481 0.40307 0.42265 0.43693 0.43823 0.45197 0.46573 0.48057 0.48906 0.49980 0.50670 0.51023 0.51331 0.52948 0.53833 0.54598 0.54836 0.56602 0.57209 0.58588 0.59178 0.59916 0.61696 0.62635 0.64247 0.65333 0.66607 0.66784 0.68789 0.69522 0.72960 0.78047 0.93346 0.94933 0.95836 0.96697 0.98226 0.98784 0.99568 1.00744 1.01396 1.02232 1.03839 1.04404 1.05117 1.05269 1.06479 1.06829 1.07605 1.08610 1.09284 1.10788 1.11136 1.11954 1.12637 1.14968 1.15923 1.17433 1.23324 1.25222 1.26079 1.27187 1.28448 1.29816 1.30591 1.31661 1.32291 1.32601 1.33463 1.33769 1.34314 1.35709 1.37088 1.37259 1.37603 1.38670 1.39946 1.40264 1.42141 1.43511 1.43827 1.44466 1.47072 1.47710 1.48861 1.49335 1.51836 1.52270 1.54361 1.55766 1.57301 1.59269 1.59574 1.60695 1.61917 1.62279 1.65035 1.65936 1.67170 1.68975 1.70729 1.72468 1.74489 1.76923 1.78898 1.81504 1.83943 1.85412 1.87496 1.97844 2.00598 2.01856 2.02925 2.03886 2.05517 2.09648 2.10673 2.15398 2.17646 2.22373 2.24966 2.26762 2.28366 2.30023 2.32814 2.35259 2.37159 2.39090 2.39299 2.41298 2.42965 2.48301 2.53260 2.58114 2.59311 2.62869 2.67000 2.69382 2.70221 2.71224 2.73570 2.73931 2.76222 2.79356 2.82824 2.84335 2.88649 2.94796 3.06962 3.07860 3.09186 3.10448 3.11528 3.12497 3.13268 3.13808 3.14471 3.15094 3.16443 3.17007 3.18961 3.20385 3.22868 3.26924 3.30866 3.31098 3.31978 3.32252 3.33269 3.34734 3.37378 3.46783 3.61501 3.66832 3.70208 3.70250 3.70770 3.72222 3.74900 3.77553 3.79230 3.80168 3.80338 3.81430 3.83281 3.83315 3.87619 3.90194 3.90522 3.92174 3.92304 3.93403 3.93444 3.94456 3.94479 3.95025 3.97186 4.07990 4.23401 4.24839 4.39410 4.64905 4.65977 4.98923 4.99814 5.00656 5.01192 5.04837 5.05412 5.06787 5.09515 5.35642 5.37573 5.39663 5.41083 5.43293 5.46160 5.50279 5.56911 5.63117 5.63532 5.65564 5.66318 5.67024 5.72430 5.74377 5.78747 6.32307 6.32897 6.34201 6.39123 6.43369 6.44478 6.52022 6.62649 6.67887 14.55232 49.87195 49.88835 49.90546 49.91735 49.92718 49.93511 49.94292 49.98285 66.82984 66.83746 66.85086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.016387 -0.465221 -0.419425 -0.407712 -0.910088 0.574196 0.601006 0.426265 0.393421 -0.793862 0.376961 -0.752026 0.334182 0.413188 0.431908 -0.748727 0.346442 -0.779599 0.376236 -0.666290 0.369538 0.303887 -0.660981 0.321996 0.320664 -0.699004 0.320960 0.375699 -0.00000 -3.7941 -0.4147 2.2445 4.4277 -36.1551 -104.6735 -78.7219 -8.8317 -2.5471 -2.0004 37.0284 -31.4901 -5.5384 -8.8317 -2.5471 -2.0004 -10.2367 15.2237 21.6760 -0.9242 -39.5314 3.9405 -36.4640 41.1795 0.2979 7.7355 -784.4365 -1542.5095 -749.9417 -56.0639 3.0918 -44.8994 1.2235 -73.5087 -13.0728 -423.1973 -326.5157 -368.4631 -43.7571 28.9709 -26.7948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-213 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5585565 RMSD=6.160e-09 Dipole=0.8401556,1.3918654,0.6256346 Quadrupole=8.9554243,-2.0772016,-6.8782227,24.3678111,-5.1552881,4.910918 PG=C01 [X(B1F3H16O8)] 0 0.5182101885 -1.6655166762 0.4088820515 0 0.500184574 -1.0184881413 -0.8620269885 0 -0.5583739271 -2.5692894318 0.4657255867 0 1.7364807234 -2.3155263727 0.5791614994 0 0.3463303627 -0.6739745283 1.5033084501 0 1.0900168839 0.0277293856 1.5946641984 0 -0.5712305489 -0.1777666242 1.5381227813 0 1.5989043464 2.2041784357 -1.0598805489 0 -0.5168740434 2.6134303571 -0.32428099 0 -1.8619756449 0.541368899 1.6024763877 0 -2.4765059979 -0.0675684859 1.1429569292 0 2.1414196778 1.1290824013 1.7160929512 0 2.067205329 1.567862477 2.5735535303 0 -1.747568971 1.2995379147 0.9770948136 0 1.8857143212 1.8058390323 1.0436296345 0 1.3099943057 2.7578791317 -0.2958224677 0 1.7062083965 3.6283629051 -0.4274923907 0 -1.4816718962 2.4462489172 -0.3218794812 0 -1.621256716 1.7576221814 -1.0058741837 0 -1.8958291689 0.2073361751 -1.9771299812 0 -2.4630206948 -0.3055924106 -1.3699156908 0 -1.0183304865 -0.1758003597 -1.8300039107 0 1.9383409017 0.9658495538 -2.2519305913 0 1.5787396023 0.1856266594 -1.7992571966 0 2.885799236 0.7966855774 -2.3299408795 0 -3.1157561562 -1.3839573242 0.0327749754 0 -2.3994637764 -2.0264354101 0.1611283545 0 -3.9401977594 -1.8797229577 0.1128277952 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5182,-1.6655,.4089;.5002,-1.0185,-.862;-.5584,-2.5693,.4657;1.7365,-2.3155,.5792;.3463,-.674,1.5033;1.09,.0277,1.5947;-.5712,-.1778,1.5381;1.5989,2.2042,-1.0599;-.5169,2.6134,-.3243;-1.862,.5414,1.6025;-2.4765,-.0676,1.143;2.1414,1.1291,1.7161;2.0672,1.5679,2.5736;-1.7476,1.2995,.9771;1.8857,1.8058,1.0436;1.31,2.7579,-.2958;1.7062,3.6284,-.4275;-1.4817,2.4462,-.3219;-1.6213,1.7576,-1.0059;-1.8958,.2073,-1.9771;-2.463,-.3056,-1.3699;-1.0183,-.1758,-1.83;1.9383,.9658,-2.2519;1.5787,.1856,-1.7993;2.8858,.7967,-2.3299;-3.1158,-1.384,.0328;-2.3995,-2.0264,.1611;-3.9402,-1.8797,.1128; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF42 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 953.1382121089 28 28 28 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) -0.0303179349 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426247 0.000000 1.406794 2.299665 0.000000 1.391291 2.299513 2.311627 0.000000 1.486764 2.395240 2.342496 2.341209 0.000000 2.144790 2.734558 3.276614 2.634390 1.026550 0.000000 2.162283 2.759613 2.620989 3.288640 1.043720 1.674864 0.000000 4.277815 3.410559 5.455943 4.809690 4.052486 3.470231 4.139175 0.000000 4.462994 3.809778 5.242749 5.494400 3.859046 3.598652 3.355933 2.277084 0.000000 3.458366 3.753230 3.559182 4.707219 2.522600 2.996356 1.478959 4.672341 3.132911 0.000000 3.472842 3.712802 3.224357 4.808372 2.909637 3.596277 1.948942 5.159680 3.630523 0.979597 0.000000 3.486172 3.735293 4.746605 3.649920 2.553162 1.527472 3.016289 3.025919 3.665098 4.047899 4.804758 0.000000 4.188070 4.576896 5.334101 4.378092 3.022030 2.070056 3.328766 3.718339 4.020960 4.175541 5.036522 0.966061 0.000000 3.774675 3.715913 4.079646 5.036432 2.925075 3.170297 1.970013 4.020762 2.221374 0.989450 1.558153 3.962248 4.144054 0.000000 3.784611 3.678049 5.044729 4.150139 2.954739 2.024462 3.196215 2.160021 2.880245 3.994543 4.748525 0.987720 1.558922 3.668994 0.000000 4.548622 3.903502 5.696445 5.165940 3.992886 3.328070 3.939591 0.986832 1.832791 4.310203 4.938707 2.718833 3.197316 3.618808 1.741254 0.000000 5.489629 4.820429 6.658608 6.028606 4.907888 4.175329 4.851494 1.561964 2.445984 5.136365 5.798389 3.321260 3.658177 4.396006 2.349046 0.965435 0.000000 4.630352 4.027892 5.160274 5.817464 4.050765 4.016959 3.342749 3.176979 0.979178 2.734290 3.074853 4.360625 4.663649 1.752992 3.689719 2.809127 3.401636 0.000000 4.277468 3.496855 4.692280 5.511559 4.009995 4.135980 3.364551 3.251425 1.554554 2.888029 2.946226 4.686353 5.143254 2.039108 4.062221 3.177565 3.860857 0.980581 0.000000 3.876624 2.913242 3.932681 5.108144 4.232900 4.658889 3.776224 4.128182 3.228423 3.595317 3.185546 5.548774 6.185903 3.153146 5.097085 4.428247 5.203794 2.814980 1.849896 0.000000 3.728438 3.089783 3.481606 5.047232 4.035291 4.639387 3.471584 4.784800 3.660810 3.148605 2.524157 5.725610 6.291560 2.932025 5.403225 4.977366 5.809186 3.103878 2.257863 0.976479 0.000000 3.097228 1.988213 3.348242 4.239279 3.636131 4.026773 3.397673 3.620402 3.209123 3.606659 3.313078 4.925601 5.652629 3.253954 4.540720 4.047380 4.884855 3.060109 2.186512 0.968733 1.521728 0.000000 4.002597 2.817396 5.110425 4.338578 4.396060 4.049199 4.687250 1.752044 3.529651 5.429461 5.664282 3.976568 4.864599 4.911607 3.401333 2.726270 3.235960 4.196804 3.853608 3.918127 4.665458 3.197388 0.000000 3.070396 1.868575 4.157759 3.455072 3.628317 3.432562 3.986544 2.149799 3.530068 4.851481 5.016547 3.682988 4.612011 4.473618 3.286537 2.991492 3.708156 4.081565 3.652479 3.479186 4.094076 2.622279 0.971069 0.000000 4.378250 3.337781 5.568471 4.412445 4.827582 4.383908 5.278497 2.291329 4.347576 6.170126 6.446881 4.127345 5.030812 5.714669 3.660538 3.235287 3.609590 5.082143 4.794800 4.830712 5.544956 4.054367 0.965598 1.537343 0.000000 3.664211 3.742895 2.851782 4.970972 3.827870 4.703284 3.193052 6.024669 4.781295 2.782590 1.836852 6.065214 6.483200 3.156711 6.017585 6.070424 6.970405 4.179293 3.630681 2.839041 1.885862 3.054306 6.023734 5.278089 6.808546 0.000000 2.950333 3.235856 1.943472 4.167057 3.342152 4.295474 2.942130 5.947765 5.030718 2.993325 2.192506 5.744113 6.220121 3.486096 5.816175 6.071124 7.012828 4.591355 4.035665 3.132975 2.304221 3.049096 5.795962 4.956050 6.489179 0.970736 0.000000 4.473358 4.626993 3.469405 5.712449 4.664932 5.580078 4.034608 6.981056 5.665566 3.521327 2.547050 6.972047 7.350504 3.957560 6.956365 7.017041 7.906507 4.994732 4.456373 3.592100 2.618868 3.900674 6.945976 6.195192 7.728164 0.965348 1.548457 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.773,1.6028,-.1637;.1919,.8027,-1.1915;2.172,1.4712,-.2318;.3788,2.9267,-.3304;.3304,1.1355,1.1765;-.6749,1.212,1.3695;.6412,.18,1.4591;-2.8499,-.627,-.6129;-1.5482,-2.158,.4579;1.0655,-1.1736,1.8773;1.8729,-1.326,1.3438;-2.173,1.2455,1.6656;-2.3278,1.1453,2.6139;.3865,-1.7733,1.4795;-2.538,.4298,1.245;-2.9427,-.9787,.3045;-3.8439,-1.318,.3743;-.7466,-2.7157,.5302;-.2466,-2.5492,-.2968;.9152,-1.9864,-1.6217;1.7434,-1.8684,-1.1179;.5749,-1.0823,-1.6947;-2.366,.0926,-2.1352;-1.5171,.4881,-1.8784;-2.9301,.8398,-2.3714;3.1154,-1.2103,-.004;3.0677,-.2515,-.1478;4.0545,-1.4309,.0335; 0.5859018 0.5107901 0.4067875 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= 360 RedAO= T EigKep= 1.52D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558556524894 -936.558556525 1 9.335101038799e+02 -4.126175268575e+03 1.302987394043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.6539 161.99 0.0277 0.000 56 57 0.67880 56 59 -0.12171 -936.277279204 2 Singlet-A 7.8049 158.85 0.0185 0.000 55 57 0.66935 55 59 -0.10982 3 Singlet-A 7.9216 156.51 0.0316 0.000 53 57 -0.20226 53 58 0.10546 54 57 0.62412 54 58 -0.15748 4 Singlet-A 8.0531 153.96 0.0669 0.000 52 57 -0.24801 52 58 0.13824 53 57 0.57174 54 57 0.23756 5 Singlet-A 8.1298 152.51 0.0370 0.000 50 57 0.11492 50 58 0.16176 51 57 -0.11717 52 57 0.56803 53 57 0.24074 53 58 0.13492 6 Singlet-A 8.2195 150.84 0.1181 0.000 50 58 -0.10524 51 57 0.64565 51 58 -0.12428 52 57 0.12320 7 Singlet-A 8.2367 150.53 0.0608 0.000 50 57 0.63238 51 58 -0.11267 52 57 -0.11167 52 58 0.13682 53 57 -0.13493 8 Singlet-A 8.4287 147.10 0.0019 0.000 56 58 0.68799 9 Singlet-A 8.5864 144.40 0.0021 0.000 55 58 0.67105 10 Singlet-A 8.7037 142.45 0.0189 0.000 54 58 -0.15048 56 57 0.13803 56 59 0.63563 56 60 -0.10530 56 62 -0.12125 11 Singlet-A 8.7520 141.66 0.0064 0.000 56 59 0.12992 56 60 0.66440 12 Singlet-A 8.7642 141.47 0.0109 0.000 52 58 0.10058 53 57 -0.13131 53 58 0.10308 54 57 0.13441 54 58 0.61451 56 59 0.13803 56 60 -0.12053 13 Singlet-A 8.8233 140.52 0.0011 0.000 52 57 -0.16536 52 58 0.18849 53 58 0.59270 54 57 -0.13447 54 58 -0.11053 14 Singlet-A 8.8907 139.45 0.0067 0.000 50 57 -0.18687 50 58 0.22026 51 58 -0.17104 52 58 0.39567 53 57 -0.10752 53 58 -0.23659 54 60 0.11476 55 59 0.29630 15 Singlet-A 8.9147 139.08 0.0325 0.000 50 57 0.13376 50 58 -0.11477 52 58 -0.20943 53 58 0.10022 55 59 0.52487 55 60 0.28611 55 62 -0.10502 16 Singlet-A 8.9483 138.56 0.0075 0.000 52 58 0.11270 55 59 -0.28783 55 60 0.60881 17 Singlet-A 8.9617 138.35 0.0042 0.000 50 58 0.45624 51 58 -0.16235 52 57 -0.17020 52 58 -0.20869 54 59 0.21639 54 60 -0.27728 55 60 0.10066 18 Singlet-A 8.9939 137.85 0.0194 0.000 49 57 0.20273 50 58 0.21624 51 57 0.20510 51 58 0.49862 51 60 -0.19292 52 58 0.10902 54 59 -0.10950 54 60 -0.10464 19 Singlet-A 9.0572 136.89 0.0017 0.000 50 58 0.27808 52 58 -0.29020 53 60 0.10685 54 59 -0.21631 54 60 0.50450 20 Singlet-A 9.0801 136.54 0.0099 0.000 51 58 0.16247 54 59 0.57985 54 60 0.28912 PT5523.900S Fri May 5 12:13:33 2023 -24.66011 -24.65730 -24.65155 -19.16403 -19.14065 -19.13717 -19.13495 -19.13363 -19.12841 -19.12254 -19.11440 -6.87568 -1.21365 -1.17059 -1.16816 -1.06478 -1.03205 -1.03160 -1.02287 -1.01757 -1.01140 -1.01068 -0.99514 -0.60052 -0.58105 -0.55660 -0.55473 -0.54984 -0.53800 -0.53357 -0.53137 -0.52551 -0.52362 -0.51243 -0.50476 -0.44251 -0.43755 -0.43510 -0.43122 -0.42510 -0.40925 -0.40691 -0.40551 -0.40213 -0.40006 -0.38654 -0.38095 -0.38029 -0.37196 -0.33850 -0.33793 -0.33546 -0.33180 -0.32786 -0.32201 -0.31464 -0.00516 0.01785 0.02747 0.02951 0.06209 0.06973 0.07270 0.07979 0.08852 0.11167 0.11638 0.12543 0.12776 0.13087 0.14051 0.14485 0.15187 0.15899 0.16622 0.16918 0.17454 0.18022 0.18589 0.19079 0.19526 0.19886 0.20216 0.20986 0.21717 0.22652 0.22961 0.23489 0.23868 0.24001 0.24863 0.25465 0.25909 0.26413 0.26714 0.27152 0.27939 0.28162 0.28508 0.28949 0.29402 0.29948 0.30578 0.30705 0.31019 0.32137 0.32429 0.34931 0.35303 0.35933 0.36394 0.37678 0.39481 0.40307 0.42265 0.43693 0.43823 0.45197 0.46573 0.48057 0.48906 0.49980 0.50670 0.51023 0.51331 0.52948 0.53833 0.54598 0.54836 0.56602 0.57209 0.58588 0.59178 0.59916 0.61696 0.62635 0.64247 0.65333 0.66607 0.66784 0.68789 0.69522 0.72960 0.78047 0.93346 0.94933 0.95836 0.96697 0.98226 0.98784 0.99568 1.00744 1.01396 1.02232 1.03839 1.04404 1.05117 1.05269 1.06479 1.06829 1.07605 1.08610 1.09284 1.10788 1.11136 1.11954 1.12637 1.14968 1.15923 1.17433 1.23324 1.25222 1.26079 1.27187 1.28448 1.29816 1.30591 1.31661 1.32291 1.32601 1.33463 1.33769 1.34314 1.35709 1.37088 1.37259 1.37603 1.38670 1.39946 1.40264 1.42141 1.43511 1.43827 1.44466 1.47072 1.47710 1.48861 1.49335 1.51836 1.52270 1.54361 1.55766 1.57301 1.59269 1.59574 1.60695 1.61917 1.62279 1.65035 1.65936 1.67170 1.68975 1.70729 1.72468 1.74489 1.76923 1.78898 1.81504 1.83943 1.85412 1.87496 1.97844 2.00598 2.01856 2.02925 2.03886 2.05517 2.09648 2.10673 2.15398 2.17646 2.22373 2.24966 2.26762 2.28366 2.30023 2.32814 2.35259 2.37159 2.39090 2.39299 2.41298 2.42965 2.48301 2.53260 2.58114 2.59311 2.62869 2.67000 2.69382 2.70221 2.71224 2.73570 2.73931 2.76222 2.79356 2.82824 2.84335 2.88649 2.94796 3.06962 3.07860 3.09186 3.10448 3.11528 3.12497 3.13268 3.13808 3.14471 3.15094 3.16443 3.17007 3.18961 3.20385 3.22868 3.26924 3.30866 3.31098 3.31978 3.32252 3.33269 3.34734 3.37378 3.46783 3.61501 3.66832 3.70208 3.70250 3.70770 3.72222 3.74900 3.77553 3.79230 3.80168 3.80338 3.81430 3.83281 3.83315 3.87619 3.90194 3.90522 3.92174 3.92304 3.93403 3.93444 3.94456 3.94479 3.95025 3.97186 4.07990 4.23401 4.24839 4.39410 4.64905 4.65977 4.98923 4.99814 5.00656 5.01192 5.04837 5.05412 5.06787 5.09515 5.35642 5.37573 5.39663 5.41083 5.43293 5.46160 5.50279 5.56911 5.63117 5.63532 5.65564 5.66318 5.67024 5.72430 5.74377 5.78747 6.32307 6.32897 6.34201 6.39123 6.43369 6.44478 6.52022 6.62649 6.67887 14.55232 49.87195 49.88835 49.90546 49.91735 49.92718 49.93511 49.94292 49.98285 66.82984 66.83746 66.85086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.016387 -0.465221 -0.419425 -0.407712 -0.910088 0.574196 0.601006 0.426265 0.393421 -0.793862 0.376961 -0.752026 0.334182 0.413188 0.431908 -0.748727 0.346442 -0.779599 0.376236 -0.666290 0.369538 0.303887 -0.660981 0.321996 0.320664 -0.699004 0.320960 0.375699 -0.00000 -3.7941 -0.4147 2.2445 4.4277 -36.1551 -104.6735 -78.7219 -8.8317 -2.5471 -2.0004 37.0284 -31.4901 -5.5384 -8.8317 -2.5471 -2.0004 -10.2367 15.2237 21.6760 -0.9242 -39.5314 3.9405 -36.4640 41.1795 0.2979 7.7355 -784.4365 -1542.5095 -749.9417 -56.0639 3.0918 -44.8994 1.2235 -73.5087 -13.0728 -423.1973 -326.5157 -368.4631 -43.7571 28.9709 -26.7948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-213 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5585565 RMSD=6.160e-09 PG=C01 [X(B1F3H16O8)] 0 0.5182101885 -1.6655166762 0.4088820515 0 0.500184574 -1.0184881413 -0.8620269885 0 -0.5583739271 -2.5692894318 0.4657255867 0 1.7364807234 -2.3155263727 0.5791614994 0 0.3463303627 -0.6739745283 1.5033084501 0 1.0900168839 0.0277293856 1.5946641984 0 -0.5712305489 -0.1777666242 1.5381227813 0 1.5989043464 2.2041784357 -1.0598805489 0 -0.5168740434 2.6134303571 -0.32428099 0 -1.8619756449 0.541368899 1.6024763877 0 -2.4765059979 -0.0675684859 1.1429569292 0 2.1414196778 1.1290824013 1.7160929512 0 2.067205329 1.567862477 2.5735535303 0 -1.747568971 1.2995379147 0.9770948136 0 1.8857143212 1.8058390323 1.0436296345 0 1.3099943057 2.7578791317 -0.2958224677 0 1.7062083965 3.6283629051 -0.4274923907 0 -1.4816718962 2.4462489172 -0.3218794812 0 -1.621256716 1.7576221814 -1.0058741837 0 -1.8958291689 0.2073361751 -1.9771299812 0 -2.4630206948 -0.3055924106 -1.3699156908 0 -1.0183304865 -0.1758003597 -1.8300039107 0 1.9383409017 0.9658495538 -2.2519305913 0 1.5787396023 0.1856266594 -1.7992571966 0 2.885799236 0.7966855774 -2.3299408795 0 -3.1157561562 -1.3839573242 0.0327749754 0 -2.3994637764 -2.0264354101 0.1611283545 0 -3.9401977594 -1.8797229577 0.1128277952 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5182,-1.6655,.4089;.5002,-1.0185,-.862;-.5584,-2.5693,.4657;1.7365,-2.3155,.5792;.3463,-.674,1.5033;1.09,.0277,1.5947;-.5712,-.1778,1.5381;1.5989,2.2042,-1.0599;-.5169,2.6134,-.3243;-1.862,.5414,1.6025;-2.4765,-.0676,1.143;2.1414,1.1291,1.7161;2.0672,1.5679,2.5736;-1.7476,1.2995,.9771;1.8857,1.8058,1.0436;1.31,2.7579,-.2958;1.7062,3.6284,-.4275;-1.4817,2.4462,-.3219;-1.6213,1.7576,-1.0059;-1.8958,.2073,-1.9771;-2.463,-.3056,-1.3699;-1.0183,-.1758,-1.83;1.9383,.9658,-2.2519;1.5787,.1856,-1.7993;2.8858,.7967,-2.3299;-3.1158,-1.384,.0328;-2.3995,-2.0264,.1611;-3.9402,-1.8797,.1128; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF42 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 953.1382121089 28 28 28 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) -0.0303179349 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426247 0.000000 1.406794 2.299665 0.000000 1.391291 2.299513 2.311627 0.000000 1.486764 2.395240 2.342496 2.341209 0.000000 2.144790 2.734558 3.276614 2.634390 1.026550 0.000000 2.162283 2.759613 2.620989 3.288640 1.043720 1.674864 0.000000 4.277815 3.410559 5.455943 4.809690 4.052486 3.470231 4.139175 0.000000 4.462994 3.809778 5.242749 5.494400 3.859046 3.598652 3.355933 2.277084 0.000000 3.458366 3.753230 3.559182 4.707219 2.522600 2.996356 1.478959 4.672341 3.132911 0.000000 3.472842 3.712802 3.224357 4.808372 2.909637 3.596277 1.948942 5.159680 3.630523 0.979597 0.000000 3.486172 3.735293 4.746605 3.649920 2.553162 1.527472 3.016289 3.025919 3.665098 4.047899 4.804758 0.000000 4.188070 4.576896 5.334101 4.378092 3.022030 2.070056 3.328766 3.718339 4.020960 4.175541 5.036522 0.966061 0.000000 3.774675 3.715913 4.079646 5.036432 2.925075 3.170297 1.970013 4.020762 2.221374 0.989450 1.558153 3.962248 4.144054 0.000000 3.784611 3.678049 5.044729 4.150139 2.954739 2.024462 3.196215 2.160021 2.880245 3.994543 4.748525 0.987720 1.558922 3.668994 0.000000 4.548622 3.903502 5.696445 5.165940 3.992886 3.328070 3.939591 0.986832 1.832791 4.310203 4.938707 2.718833 3.197316 3.618808 1.741254 0.000000 5.489629 4.820429 6.658608 6.028606 4.907888 4.175329 4.851494 1.561964 2.445984 5.136365 5.798389 3.321260 3.658177 4.396006 2.349046 0.965435 0.000000 4.630352 4.027892 5.160274 5.817464 4.050765 4.016959 3.342749 3.176979 0.979178 2.734290 3.074853 4.360625 4.663649 1.752992 3.689719 2.809127 3.401636 0.000000 4.277468 3.496855 4.692280 5.511559 4.009995 4.135980 3.364551 3.251425 1.554554 2.888029 2.946226 4.686353 5.143254 2.039108 4.062221 3.177565 3.860857 0.980581 0.000000 3.876624 2.913242 3.932681 5.108144 4.232900 4.658889 3.776224 4.128182 3.228423 3.595317 3.185546 5.548774 6.185903 3.153146 5.097085 4.428247 5.203794 2.814980 1.849896 0.000000 3.728438 3.089783 3.481606 5.047232 4.035291 4.639387 3.471584 4.784800 3.660810 3.148605 2.524157 5.725610 6.291560 2.932025 5.403225 4.977366 5.809186 3.103878 2.257863 0.976479 0.000000 3.097228 1.988213 3.348242 4.239279 3.636131 4.026773 3.397673 3.620402 3.209123 3.606659 3.313078 4.925601 5.652629 3.253954 4.540720 4.047380 4.884855 3.060109 2.186512 0.968733 1.521728 0.000000 4.002597 2.817396 5.110425 4.338578 4.396060 4.049199 4.687250 1.752044 3.529651 5.429461 5.664282 3.976568 4.864599 4.911607 3.401333 2.726270 3.235960 4.196804 3.853608 3.918127 4.665458 3.197388 0.000000 3.070396 1.868575 4.157759 3.455072 3.628317 3.432562 3.986544 2.149799 3.530068 4.851481 5.016547 3.682988 4.612011 4.473618 3.286537 2.991492 3.708156 4.081565 3.652479 3.479186 4.094076 2.622279 0.971069 0.000000 4.378250 3.337781 5.568471 4.412445 4.827582 4.383908 5.278497 2.291329 4.347576 6.170126 6.446881 4.127345 5.030812 5.714669 3.660538 3.235287 3.609590 5.082143 4.794800 4.830712 5.544956 4.054367 0.965598 1.537343 0.000000 3.664211 3.742895 2.851782 4.970972 3.827870 4.703284 3.193052 6.024669 4.781295 2.782590 1.836852 6.065214 6.483200 3.156711 6.017585 6.070424 6.970405 4.179293 3.630681 2.839041 1.885862 3.054306 6.023734 5.278089 6.808546 0.000000 2.950333 3.235856 1.943472 4.167057 3.342152 4.295474 2.942130 5.947765 5.030718 2.993325 2.192506 5.744113 6.220121 3.486096 5.816175 6.071124 7.012828 4.591355 4.035665 3.132975 2.304221 3.049096 5.795962 4.956050 6.489179 0.970736 0.000000 4.473358 4.626993 3.469405 5.712449 4.664932 5.580078 4.034608 6.981056 5.665566 3.521327 2.547050 6.972047 7.350504 3.957560 6.956365 7.017041 7.906507 4.994732 4.456373 3.592100 2.618868 3.900674 6.945976 6.195192 7.728164 0.965348 1.548457 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.773,1.6028,-.1637;.1919,.8027,-1.1915;2.172,1.4712,-.2318;.3788,2.9267,-.3304;.3304,1.1355,1.1765;-.6749,1.212,1.3695;.6412,.18,1.4591;-2.8499,-.627,-.6129;-1.5482,-2.158,.4579;1.0655,-1.1736,1.8773;1.8729,-1.326,1.3438;-2.173,1.2455,1.6656;-2.3278,1.1453,2.6139;.3865,-1.7733,1.4795;-2.538,.4298,1.245;-2.9427,-.9787,.3045;-3.8439,-1.318,.3743;-.7466,-2.7157,.5302;-.2466,-2.5492,-.2968;.9152,-1.9864,-1.6217;1.7434,-1.8684,-1.1179;.5749,-1.0823,-1.6947;-2.366,.0926,-2.1352;-1.5171,.4881,-1.8784;-2.9301,.8398,-2.3714;3.1154,-1.2103,-.004;3.0677,-.2515,-.1478;4.0545,-1.4309,.0335; 0.5859018 0.5107901 0.4067875 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= 612 RedAO= T EigKep= 3.98D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 673 673 673 673 673 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564781047698 -936.583422106723 -0.018641059025 -936.602384776907 -0.018962670184 -936.602517015298 -0.000132238391 -936.602526874081 -0.000009858784 -936.602527770035 -0.000000895953 -936.602527806072 -0.000000036038 -936.602527817023 -0.000000010950 -936.602527817056 -0.000000000033 -936.602527817118 -0.000000000062 -936.602527817 10 9.333893330436e+02 -4.126467945763e+03 1.303356870776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2740.900S Fri May 5 12:19:17 2023 -24.65818 -24.65523 -24.64952 -19.16184 -19.14033 -19.13682 -19.13471 -19.13327 -19.12797 -19.12241 -19.11421 -6.86510 -1.20979 -1.16756 -1.16487 -1.06245 -1.03103 -1.03052 -1.02170 -1.01639 -1.01022 -1.00949 -0.99395 -0.59699 -0.57876 -0.55424 -0.55337 -0.54852 -0.53666 -0.53216 -0.52991 -0.52432 -0.52187 -0.50973 -0.50197 -0.44175 -0.43702 -0.43415 -0.43053 -0.42416 -0.40904 -0.40664 -0.40504 -0.40161 -0.39944 -0.38626 -0.38091 -0.37967 -0.37147 -0.33855 -0.33804 -0.33563 -0.33181 -0.32790 -0.32222 -0.31483 -0.00570 0.01683 0.02691 0.02850 0.06022 0.06809 0.07100 0.07753 0.08694 0.10932 0.11492 0.12360 0.12545 0.12945 0.13794 0.14201 0.14808 0.15663 0.16398 0.16681 0.17139 0.17847 0.18219 0.18760 0.19128 0.19431 0.19739 0.20238 0.21241 0.21936 0.22069 0.23093 0.23391 0.23586 0.24551 0.25050 0.25451 0.25677 0.25789 0.26367 0.27002 0.27462 0.27764 0.28278 0.28517 0.28933 0.29618 0.30100 0.30157 0.30959 0.31687 0.33121 0.34391 0.34584 0.35826 0.36623 0.37238 0.39186 0.40389 0.41208 0.41797 0.42675 0.43155 0.44183 0.44365 0.45861 0.46697 0.47728 0.48689 0.49905 0.50508 0.50722 0.51439 0.51871 0.52779 0.54141 0.55314 0.55892 0.56631 0.57100 0.57570 0.58310 0.59813 0.60092 0.60705 0.61716 0.61938 0.63555 0.64096 0.64958 0.65783 0.66963 0.67684 0.67771 0.69350 0.69716 0.71581 0.72402 0.74013 0.74895 0.76312 0.77743 0.78143 0.79609 0.79808 0.82004 0.82847 0.83862 0.84871 0.85296 0.86161 0.86692 0.87116 0.87994 0.88666 0.89565 0.90819 0.91790 0.92465 0.93096 0.93517 0.93978 0.95092 0.95653 0.97134 0.98087 0.98650 0.99066 1.00215 1.00559 1.00914 1.02317 1.03231 1.03441 1.04009 1.04980 1.05112 1.06488 1.06736 1.07162 1.08271 1.08716 1.09899 1.10639 1.11157 1.12088 1.12776 1.13389 1.14245 1.15632 1.16786 1.17689 1.18113 1.18594 1.20235 1.20652 1.21079 1.21728 1.23223 1.24745 1.24927 1.25952 1.26221 1.26983 1.28312 1.28953 1.30268 1.30627 1.31232 1.32764 1.32934 1.34032 1.34203 1.35145 1.36317 1.37824 1.38018 1.38739 1.39713 1.40013 1.40827 1.41692 1.42644 1.44007 1.45018 1.45386 1.46483 1.46934 1.48387 1.49525 1.51550 1.52136 1.52870 1.53431 1.55180 1.56305 1.56495 1.58329 1.59965 1.61077 1.61591 1.62622 1.63442 1.64077 1.65347 1.66948 1.67787 1.69314 1.70058 1.73052 1.74515 1.75479 1.77148 1.78534 1.80015 1.82311 1.84353 1.84539 1.86023 1.87096 1.90995 1.91709 1.97600 1.97798 2.00566 2.02769 2.05066 2.05700 2.07097 2.11395 2.13858 2.15581 2.17274 2.20804 2.21731 2.23467 2.24419 2.24978 2.28633 2.30170 2.31990 2.33810 2.36580 2.40662 2.41794 2.52948 2.57457 2.63856 2.65011 2.69132 2.71679 2.73798 2.74773 2.76569 2.77555 2.78669 2.79642 2.80689 2.82384 2.84134 2.85517 2.88212 2.88937 2.91577 2.98381 2.99079 3.05407 3.07493 3.11568 3.12223 3.15998 3.18457 3.20389 3.21496 3.22020 3.22494 3.24407 3.24761 3.26690 3.28995 3.30676 3.31201 3.33494 3.33767 3.36569 3.37654 3.38897 3.40385 3.41077 3.41826 3.42705 3.44213 3.44921 3.46028 3.46428 3.47717 3.49432 3.49751 3.51185 3.51285 3.52404 3.53342 3.54636 3.57280 3.58752 3.59087 3.60812 3.62965 3.67053 3.71857 3.75355 3.79740 3.83071 3.86085 3.86680 3.94195 3.96097 4.00046 4.01424 4.03225 4.03749 4.05299 4.06272 4.10322 4.10492 4.11922 4.12188 4.14063 4.16760 4.17531 4.18678 4.22839 4.26206 4.26772 4.31469 4.32770 4.34235 4.36046 4.37785 4.38606 4.39622 4.40519 4.42953 4.60973 4.62472 4.62993 4.64344 4.65222 4.66514 4.67724 4.68778 4.70084 4.71225 4.72247 4.72758 4.74746 4.75762 4.76353 4.77560 4.79918 4.82952 4.83028 4.83971 4.85176 4.86423 4.88820 4.90530 4.91033 4.92992 4.94670 4.97700 4.99609 5.00888 5.01323 5.03765 5.04184 5.05801 5.07705 5.11477 5.12037 5.14031 5.14376 5.15640 5.17004 5.18404 5.20208 5.21785 5.22826 5.24092 5.25357 5.26242 5.27543 5.28970 5.29483 5.29919 5.30737 5.31510 5.32172 5.33363 5.33724 5.35979 5.36453 5.38888 5.39722 5.40765 5.42000 5.43165 5.43780 5.44161 5.45153 5.47069 5.47983 5.48717 5.50985 5.51996 5.54673 5.56014 5.57799 5.58035 5.59166 5.59977 5.60262 5.61232 5.63632 5.64818 5.66698 5.68965 5.70383 5.72216 5.72693 5.74280 5.75699 5.76449 5.77885 5.79552 5.81856 5.82773 5.85668 5.89469 5.92242 5.95885 5.96603 6.10419 6.44178 6.47309 6.50709 6.51459 6.55099 6.57745 6.63843 6.64160 6.64257 6.64615 6.66049 6.70355 6.74496 6.74982 6.76392 6.77983 6.85482 6.90020 6.91713 6.93549 6.94546 6.96230 6.97489 6.98953 6.99550 7.00626 7.02019 7.02809 7.04458 7.05182 7.05970 7.07508 7.10346 7.13398 7.14127 7.14896 7.18521 7.22727 7.35096 7.36572 7.39638 7.44242 7.44846 7.64832 8.04999 8.06342 14.35469 14.36593 14.37298 14.38220 14.38404 14.39129 14.39855 14.40554 14.41322 14.41388 14.43061 14.43772 14.44047 14.44828 14.45263 14.45967 14.46339 14.47364 14.47753 14.48303 14.49192 14.49813 14.51108 14.59663 14.66846 14.67561 14.67737 14.68761 14.69154 14.70458 14.71876 14.77212 14.94007 15.04420 15.05208 15.05390 15.07596 15.07743 15.08526 15.10247 15.99358 19.32041 19.33671 19.35805 19.36581 19.37492 19.39377 19.39859 19.40805 19.44252 19.47445 19.51512 19.57664 19.60649 19.63757 19.66733 50.01537 50.02281 50.02716 50.03445 50.05608 50.06992 50.09557 50.12673 66.98605 67.06516 67.07665 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.360236 -0.533717 -0.479850 -0.484414 -1.227871 0.683730 0.749001 0.484560 0.424498 -0.869407 0.368476 -0.839589 0.308689 0.455342 0.509314 -0.761020 0.300574 -0.861143 0.417398 -0.727199 0.362894 0.349190 -0.752407 0.431991 0.300031 -0.656090 0.351901 0.334883 -0.00000 -3.7828 -0.6037 2.2893 4.4627 -36.4595 -103.0582 -77.8068 -8.7924 -2.3746 -1.8198 35.9820 -30.6167 -5.3653 -8.7924 -2.3746 -1.8198 -10.4111 12.7066 21.6484 -0.9327 -39.4878 3.9398 -36.1103 39.3861 0.7153 7.4935 -792.8485 -1523.8952 -742.6326 -56.1190 4.6063 -45.2781 1.4706 -69.9985 -11.4353 -419.5058 -325.0659 -363.7264 -43.0212 26.6983 -26.0044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-213 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF42water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6025278 RMSD=2.440e-09 Dipole=0.7833072,1.4430144,0.6219262 Quadrupole=8.8479576,-2.2301075,-6.6178501,23.7028566,-4.9881915,4.7220199 PG=C01 [X(B1F3H16O8)] 0 0.5182101885 -1.6655166762 0.4088820515 0 0.500184574 -1.0184881413 -0.8620269885 0 -0.5583739271 -2.5692894318 0.4657255867 0 1.7364807234 -2.3155263727 0.5791614994 0 0.3463303627 -0.6739745283 1.5033084501 0 1.0900168839 0.0277293856 1.5946641984 0 -0.5712305489 -0.1777666242 1.5381227813 0 1.5989043464 2.2041784357 -1.0598805489 0 -0.5168740434 2.6134303571 -0.32428099 0 -1.8619756449 0.541368899 1.6024763877 0 -2.4765059979 -0.0675684859 1.1429569292 0 2.1414196778 1.1290824013 1.7160929512 0 2.067205329 1.567862477 2.5735535303 0 -1.747568971 1.2995379147 0.9770948136 0 1.8857143212 1.8058390323 1.0436296345 0 1.3099943057 2.7578791317 -0.2958224677 0 1.7062083965 3.6283629051 -0.4274923907 0 -1.4816718962 2.4462489172 -0.3218794812 0 -1.621256716 1.7576221814 -1.0058741837 0 -1.8958291689 0.2073361751 -1.9771299812 0 -2.4630206948 -0.3055924106 -1.3699156908 0 -1.0183304865 -0.1758003597 -1.8300039107 0 1.9383409017 0.9658495538 -2.2519305913 0 1.5787396023 0.1856266594 -1.7992571966 0 2.885799236 0.7966855774 -2.3299408795 0 -3.1157561562 -1.3839573242 0.0327749754 0 -2.3994637764 -2.0264354101 0.1611283545 0 -3.9401977594 -1.8797229577 0.1128277952