Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF100 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0677,1.4582,1.1696;1.5586,.8705,1.8632;1.557,1.3258,.2427;3.1598,-.0828,2.6028;.3334,2.061,-2.7271;.3339,1.4753,-3.4913;-1.2529,.3525,.9094;.1434,1.0575,1.0541;-.467,1.8155,-2.2413;-1.8309,.7377,1.5781;2.2216,-.0687,2.8235;1.8688,-.9395,2.5077;1.4377,-1.6077,-.8885;1.6744,-2.2757,-1.5406;.4909,-1.4447,-1.0207;2.1644,1.0566,-1.023;2.0348,.088,-1.0944;1.542,1.4432,-1.6875;1.1281,-2.2919,1.8034;.1924,-2.0852,1.9025;1.3015,-2.1389,.8544;-1.9595,.0566,-.3231;-3.2931,-.2755,-.0849;-1.9368,1.1526,-1.2204;-1.3138,-1.0266,-.9628; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071888/Gau-34079.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071888/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF10 #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 7H2O-BF3/ CONF100 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 7 7 7 11 12 13 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 12 19 14 15 17 21 25 17 18 20 21 23 24 25 1.0331 1.0565 1.014 1.4979 1.4295 0.9639 0.9628 0.9679 1.7097 1.5708 0.9642 1.4512 0.9913 1.6952 0.9631 0.9698 1.8095 1.8271 1.8534 0.9798 0.9892 0.9634 0.9768 1.3948 1.4166 1.414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 14 15 15 17 3 3 17 13 12 12 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 17 19 19 19 22 22 22 22 22 22 25 3 8 8 9 18 18 10 22 22 4 12 12 15 17 21 17 21 21 17 18 18 16 20 21 21 23 24 25 24 25 25 22 107.3195 106.5485 105.8287 104.1514 105.2151 100.817 106.8408 127.0593 112.2433 107.0441 100.8977 105.1017 105.324 119.4592 117.5545 98.5752 96.0924 113.9279 101.219 104.7038 104.7291 164.0925 102.1525 101.6034 103.817 111.6611 111.8615 108.546 107.9211 109.3549 107.3861 129.167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 1 11 13 5 13 1 1 1 11 13 5 13 2 3 8 12 15 18 21 2 3 8 12 15 18 21 11 16 7 19 25 16 19 11 16 7 19 25 16 19 13 4 5 3 1 7 1 13 4 5 3 1 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.4012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8349 181.9271 172.0298 171.6586 173.9995 171.8149 182.1739 175.4422 177.0018 183.3774 185.8137 179.817 174.6425 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 2 2 4 4 14 14 15 15 17 17 14 17 21 14 15 21 3 18 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 25 25 25 17 17 17 17 17 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 23 24 25 23 24 25 20 21 20 21 12 20 12 20 12 20 22 22 22 16 16 16 13 13 15 15 15 88.2473 -133.966 -158.5702 -20.7835 35.7944 -73.3752 147.638 38.4685 58.0953 166.1648 -54.2995 53.77 -144.0364 -39.3674 -36.5501 68.1189 -165.657 -44.5866 73.7208 -31.1431 89.9272 -151.7654 -58.2345 47.8574 -168.0139 -61.922 139.6384 -116.4489 -110.1214 -6.2087 -9.3248 94.5879 -167.9737 -42.3355 71.898 164.1029 51.0162 -49.6061 20.6633 -87.9817 -34.9471 -156.9865 86.1581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 801.0707798236 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.38D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 44 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00059 0.00220 0.00339 0.00483 0.00571 0.00765 0.00862 0.01314 0.01609 0.01779 0.02011 0.02260 0.02299 0.02571 0.02686 0.02857 0.03147 0.03521 0.03804 0.03851 0.04375 0.04950 0.05199 0.05575 0.05748 0.06031 0.06329 0.06711 0.07077 0.07330 0.07866 0.08334 0.08683 0.08958 0.09283 0.09458 0.10105 0.10313 0.10674 0.11183 0.12032 0.12492 0.13578 0.14008 0.15171 0.16231 0.18424 0.20064 0.23361 0.33327 0.36884 0.39752 0.41291 0.42823 0.44482 0.45803 0.48990 0.49833 0.50545 0.51815 0.53494 0.54759 0.54820 0.54869 0.55315 0.58412 0.63014 2.62761 -1.24183893e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 1.93638 1.95955 1.92755 2.90924 2.83951 1.82525 1.82469 1.84040 3.33998 2.94071 1.82404 2.73216 1.87198 3.25138 1.82534 1.84133 3.44934 3.36931 3.40546 1.85271 1.86333 1.82413 1.85663 2.66416 2.71283 2.69537 1.88580 1.87716 1.87784 1.83080 1.92091 1.75146 1.88992 2.07458 1.94771 1.93713 1.83641 1.84613 1.84470 2.06778 2.01181 1.65554 1.93573 1.91107 1.75774 1.83207 1.82972 2.83231 1.93127 1.83236 1.83669 1.95779 1.95103 1.89106 1.88111 1.90539 1.87541 2.39901 3.11180 3.14248 3.16784 3.06124 3.05430 3.01997 3.05863 3.17850 3.09168 3.12468 3.17650 3.04085 3.17150 3.20813 1.68195 -2.34673 -2.57884 -0.32433 1.12603 -0.86369 3.13608 1.14636 1.00603 2.89696 -1.00286 0.88807 -2.48711 -0.66926 -0.57556 1.24230 -3.05127 -0.93597 1.12736 -0.83260 1.28270 -2.93715 -1.82520 0.13368 2.41742 -1.90689 2.89924 -1.34753 -1.26209 0.77432 0.52827 2.56469 -3.03460 -0.93966 1.00204 2.69012 0.75651 -1.23679 0.35929 -1.53941 -0.40290 -2.53972 1.70794 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00005 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00011 -0.00002 -0.00000 -0.00053 0.00027 -0.00001 -0.00002 -0.00002 -0.00022 -0.00012 0.00001 -0.00009 -0.00006 0.00009 -0.00001 0.00005 -0.00032 0.00042 -0.00024 0.00005 -0.00001 -0.00002 -0.00007 -0.00003 0.00007 -0.00008 -0.00018 0.00009 0.00022 -0.00001 0.00058 -0.00030 -0.00014 -0.00025 -0.00016 -0.00030 0.00046 -0.00005 -0.00004 0.00010 -0.00001 0.00006 -0.00007 -0.00004 -0.00030 -0.00011 -0.00002 0.00009 0.00037 0.00004 0.00005 0.00003 0.00002 0.00004 -0.00016 0.00006 0.00001 -0.00035 -0.00000 -0.00010 0.00008 -0.00050 0.00064 -0.00001 -0.00026 -0.00026 -0.00002 -0.00000 -0.00019 0.00027 0.00004 0.00021 0.00064 0.00007 0.00059 0.00002 -0.00067 -0.00068 -0.00043 -0.00044 0.00002 -0.00013 -0.00009 -0.00024 0.00042 0.00005 0.00043 0.00006 0.00049 0.00033 0.00038 -0.00010 -0.00026 -0.00021 0.00008 0.00029 0.00038 0.00059 0.00024 0.00070 0.00021 0.00066 0.00018 0.00063 0.00058 0.00079 0.00096 -0.00180 -0.00182 -0.00176 0.00136 0.00159 -0.00110 -0.00120 -0.00105 0.00001 -0.00002 0.00004 0.00004 0.00003 0.00000 0.00001 0.00001 -0.00016 -0.00008 -0.00001 0.00001 0.00004 -0.00021 0.00000 -0.00001 -0.00015 0.00017 -0.00007 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00008 -0.00005 -0.00003 -0.00016 -0.00013 0.00002 0.00001 0.00010 -0.00009 0.00016 0.00009 0.00012 0.00003 0.00003 0.00002 -0.00004 -0.00005 0.00015 -0.00015 0.00009 0.00015 0.00011 -0.00001 -0.00001 -0.00007 0.00007 0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00002 -0.00002 -0.00010 -0.00010 0.00004 0.00001 0.00021 -0.00010 -0.00012 -0.00017 0.00018 -0.00008 0.00006 0.00019 0.00010 -0.00012 0.00013 -0.00021 -0.00005 -0.00037 -0.00020 0.00038 0.00026 0.00009 -0.00003 -0.00012 -0.00006 0.00016 0.00022 -0.00032 -0.00017 -0.00028 -0.00012 0.00024 0.00026 0.00022 0.00034 0.00036 0.00032 -0.00016 -0.00014 -0.00041 -0.00039 -0.00023 -0.00028 -0.00031 -0.00036 -0.00018 -0.00023 0.00024 0.00027 0.00040 -0.00003 -0.00013 -0.00005 0.00026 0.00009 -0.00020 -0.00021 -0.00025 0.00012 -0.00003 0.00004 -0.00049 0.00030 -0.00000 -0.00001 -0.00001 -0.00038 -0.00020 0.00001 -0.00008 -0.00002 -0.00012 -0.00001 0.00005 -0.00047 0.00059 -0.00031 0.00005 0.00000 -0.00002 -0.00007 -0.00004 0.00016 -0.00013 -0.00020 -0.00007 0.00009 0.00001 0.00058 -0.00019 -0.00023 -0.00009 -0.00007 -0.00018 0.00049 -0.00002 -0.00002 0.00006 -0.00007 0.00021 -0.00023 0.00005 -0.00016 0.00000 -0.00003 0.00008 0.00030 0.00011 0.00007 0.00004 -0.00000 0.00003 -0.00013 0.00007 -0.00001 -0.00045 -0.00010 -0.00007 0.00009 -0.00029 0.00054 -0.00013 -0.00044 -0.00008 -0.00011 0.00006 0.00001 0.00037 -0.00008 0.00035 0.00043 0.00002 0.00023 -0.00018 -0.00029 -0.00042 -0.00034 -0.00047 -0.00009 -0.00019 0.00008 -0.00002 0.00010 -0.00012 0.00015 -0.00006 0.00073 0.00059 0.00060 0.00024 0.00010 0.00011 -0.00008 0.00015 -0.00003 0.00021 0.00002 0.00042 -0.00010 0.00030 0.00000 0.00040 0.00082 0.00106 0.00136 -0.00183 -0.00195 -0.00181 0.00162 0.00168 -0.00130 -0.00141 -0.00129 1.93650 1.95951 1.92759 2.90876 2.83981 1.82525 1.82468 1.84039 3.33960 2.94052 1.82404 2.73209 1.87196 3.25126 1.82534 1.84138 3.44887 3.36990 3.40516 1.85276 1.86333 1.82411 1.85656 2.66412 2.71298 2.69524 1.88560 1.87709 1.87793 1.83080 1.92150 1.75126 1.88970 2.07449 1.94764 1.93695 1.83689 1.84611 1.84468 2.06784 2.01174 1.65576 1.93550 1.91113 1.75758 1.83207 1.82969 2.83239 1.93157 1.83247 1.83677 1.95782 1.95103 1.89109 1.88098 1.90546 1.87540 2.39855 3.11170 3.14241 3.16793 3.06095 3.05483 3.01983 3.05820 3.17842 3.09157 3.12474 3.17651 3.04122 3.17142 3.20848 1.68238 -2.34671 -2.57861 -0.32451 1.12574 -0.86411 3.13574 1.14589 1.00594 2.89677 -1.00278 0.88805 -2.48702 -0.66937 -0.57541 1.24224 -3.05053 -0.93538 1.12796 -0.83235 1.28280 -2.93705 -1.82528 0.13383 2.41739 -1.90668 2.89926 -1.34712 -1.26220 0.77462 0.52827 2.56509 -3.03378 -0.93859 1.00340 2.68829 0.75455 -1.23860 0.36090 -1.53773 -0.40421 -2.54113 1.70664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.001379 0.000409 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.158937e-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 1 1 1 2 3 4 5 5 5 7 7 7 11 12 13 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 12 19 14 15 17 21 25 17 18 20 21 23 24 25 1.0247 1.0369 1.02 1.5395 1.5026 0.9659 0.9656 0.9739 1.7674 1.5562 0.9652 1.4458 0.9906 1.7206 0.9659 0.9744 1.8253 1.783 1.8021 0.9804 0.986 0.9653 0.9825 1.4098 1.4356 1.4263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 14 15 15 17 3 3 17 13 12 12 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 17 19 19 19 22 22 22 22 22 22 25 3 8 8 9 18 18 10 22 22 4 12 12 15 17 21 17 21 21 17 18 18 16 20 21 21 23 24 25 24 25 25 22 108.0484 107.5531 107.5922 104.8968 110.0601 100.3511 108.2846 118.8649 111.5957 110.9896 105.2185 105.7756 105.6936 118.4752 115.2681 94.8557 110.9092 109.4964 100.7108 104.9698 104.8353 162.2793 110.6538 104.9865 105.2348 112.1728 111.7861 108.3498 107.7795 109.1706 107.4528 137.4529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 1 11 13 5 13 1 1 1 11 13 5 2 3 8 12 15 18 21 2 3 8 12 15 18 11 16 7 19 25 16 19 11 16 7 19 25 16 13 4 5 3 1 7 1 13 4 5 3 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.2932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0507 181.5038 175.3962 174.9983 173.0315 175.2467 182.1149 177.1402 179.0308 182.0001 174.2279 181.7136 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 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 2 2 4 4 14 14 15 15 17 17 14 17 21 14 15 21 3 18 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 25 25 25 17 17 17 17 17 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 23 24 25 23 24 25 20 21 20 21 12 20 12 20 12 20 22 22 22 16 16 16 13 13 15 15 96.3684 -134.4577 -147.7566 -18.5827 64.5166 -49.4858 179.684 65.6815 57.6414 165.9838 -57.4596 50.8828 -142.501 -38.3456 -32.977 71.1784 -174.8248 -53.6273 64.593 -47.7043 73.4932 -168.2866 -104.5762 7.6592 138.5077 -109.2569 166.1142 -77.2079 -72.3127 44.3653 30.2677 146.9457 -173.8699 -53.8383 57.4125 154.1322 43.3446 -70.8626 20.5855 -88.2018 -23.0847 -145.5153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0255154715 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0677,1.4582,1.1696;1.5586,.8705,1.8632;1.557,1.3258,.2427;3.1598,-.0828,2.6028;.3334,2.061,-2.7271;.3339,1.4753,-3.4913;-1.2529,.3525,.9094;.1434,1.0575,1.0542;-.467,1.8155,-2.2413;-1.8309,.7377,1.5781;2.2216,-.0687,2.8235;1.8688,-.9396,2.5077;1.4377,-1.6077,-.8885;1.6744,-2.2757,-1.5406;.4909,-1.4447,-1.0207;2.1644,1.0566,-1.023;2.0348,.088,-1.0944;1.542,1.4433,-1.6875;1.1281,-2.2919,1.8034;.1924,-2.0852,1.9025;1.3015,-2.1389,.8544;-1.9595,.0566,-.3231;-3.2931,-.2755,-.0849;-1.9368,1.1526,-1.2204;-1.3138,-1.0266,-.9628; 0.000000 1.033142 0.000000 1.056480 1.683272 0.000000 2.967347 2.004847 3.181659 0.000000 4.010902 4.897933 3.295088 6.402511 0.000000 4.718368 5.525995 3.932053 6.895718 0.962807 0.000000 2.583667 3.013763 3.047505 4.746426 4.319631 4.810861 0.000000 1.014021 1.640856 1.651910 3.577274 3.916793 4.568595 1.570836 0.000000 3.757339 4.673690 3.241402 6.342084 0.967896 1.522986 3.561581 3.436193 0.000000 3.014665 3.404143 3.688842 5.160461 4.997046 5.561424 0.964211 2.067569 4.196453 0.000000 2.529447 1.497947 3.007834 0.963915 6.237855 6.769384 3.989158 2.952592 6.035844 4.315593 0.000000 2.860279 1.946269 3.218588 1.552315 6.226087 6.646457 3.737504 3.012951 5.966512 4.167170 0.991292 0.000000 3.711139 3.705191 3.146364 4.180904 4.249695 4.183099 3.783388 3.542947 4.144445 4.718995 4.094200 3.488031 0.000000 4.653551 4.636656 4.020590 4.917620 4.691861 4.435378 4.634556 4.493012 4.670606 5.576238 4.921027 4.267549 0.963078 0.000000 3.681968 3.849326 3.226235 4.701810 3.902186 3.828237 3.161623 3.269049 3.610615 4.111855 4.434724 3.821398 0.969765 1.536753 0.000000 2.484257 2.954954 1.429451 3.928748 2.695467 3.101376 3.988388 2.898081 2.997378 4.778065 4.008150 4.066631 2.764897 3.407657 3.009468 0.000000 2.817551 3.096257 1.883722 3.868336 3.074637 3.250040 3.859243 3.022192 3.249374 4.744282 3.925549 3.749470 1.809513 2.432281 2.176715 0.979833 0.000000 2.896238 3.596627 1.933793 4.832414 1.709745 2.171236 3.967934 3.101839 2.116883 4.747468 4.805942 4.835693 3.155602 3.724233 3.144804 0.989161 1.559280 0.000000 3.803719 3.192175 3.963280 3.105959 6.332834 6.546466 3.668942 3.570609 5.981173 4.240852 2.679418 1.695165 2.794639 3.388361 3.016432 4.502704 3.857850 5.129193 0.000000 3.722747 3.256483 4.031412 3.647681 6.216452 6.464537 3.002922 3.255542 5.728992 3.488218 3.005420 2.118784 3.093256 3.753346 3.007337 4.724173 4.135032 5.211450 0.963374 0.000000 3.618441 3.184451 3.527588 3.276829 5.603928 5.734463 3.568653 3.405607 5.324323 4.314035 3.001679 2.119838 1.827097 2.427713 2.157506 3.805272 3.048687 4.398955 0.976760 1.526959 0.000000 3.654685 4.221352 3.781146 5.898064 3.880012 4.160545 1.451152 2.705704 3.000186 2.023577 5.234368 4.864318 3.825009 4.486374 2.957218 4.300725 4.068202 4.005604 4.423853 3.764449 4.103797 0.000000 4.857593 5.352374 5.118127 6.992864 5.058859 5.274848 2.354891 3.857964 4.124264 2.435168 6.238073 5.814426 4.980027 5.549397 4.069541 5.695464 5.434820 5.375903 5.213251 4.401478 5.046278 1.394793 0.000000 3.851316 4.669710 3.791761 6.489812 2.872182 3.227618 2.375622 3.083794 1.908491 2.831022 5.927642 5.723465 4.372278 4.989674 3.560856 4.107062 4.113733 3.522041 5.513704 4.976826 5.062156 1.416610 2.273371 0.000000 4.048819 4.453807 3.902410 5.798014 3.919141 3.920225 2.326054 3.245749 3.229457 3.136233 5.268111 4.709649 2.813207 3.289966 1.853449 4.054760 3.531676 3.844613 3.900696 3.405717 3.373341 1.413998 2.291748 2.281065 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1637,.6862,-1.6389;-2.0952,.2691,-1.4784;-1.0361,1.4549,-.9255;-4.0041,.31,-.867;1.8234,2.827,-.0323;2.1197,2.9591,.8742;.5026,-1.1751,-.9799;-.4831,-.027,-1.4018;2.0976,1.9226,-.2414;.6577,-1.7127,-1.7652;-3.4036,-.3858,-1.1577;-3.167,-.8836,-.3337;-1.0265,.4722,2.0635;-.9988,.6398,3.0115;-.1765,.0562,1.8518;-.8373,2.4199,.1102;-.9401,1.8643,.9107;.1282,2.6321,.0737;-2.5261,-1.6502,1.0356;-1.8081,-2.1708,.6592;-2.0694,-.9098,1.4797;1.6913,-1.0487,-.1571;2.4999,-2.182,-.2432;2.4725,.0734,-.5277;1.2907,-.8597,1.1857; 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0.000000 1.024689 0.000000 1.036947 1.668425 0.000000 3.059238 2.090042 3.400716 0.000000 4.067019 4.957650 3.364812 6.744862 0.000000 4.823155 5.648332 4.063204 7.369695 0.965584 0.000000 2.575875 3.030190 3.060784 4.933883 4.391529 4.930488 0.000000 1.020016 1.649505 1.659835 3.715465 3.988910 4.685374 1.556158 0.000000 3.776365 4.698823 3.269415 6.632296 0.973896 1.537638 3.607683 3.473499 0.000000 3.022020 3.472155 3.686343 5.330390 4.966255 5.572524 0.965238 2.072636 4.136933 0.000000 2.563509 1.539505 3.050110 0.965882 6.363685 6.974563 4.076430 3.009571 6.130298 4.479947 0.000000 2.969766 2.037655 3.237684 1.560287 6.371562 6.864650 4.150903 3.266532 6.148989 4.707006 0.990610 0.000000 3.724930 3.728367 3.153247 4.671793 4.328012 4.354267 3.987020 3.621726 4.234501 4.943246 4.188982 3.536784 0.000000 4.667162 4.686560 4.032014 5.512147 4.690860 4.519707 4.784608 4.545531 4.675786 5.748680 5.076531 4.355577 0.965931 0.000000 3.552192 3.723257 3.100532 5.015651 3.947273 3.984991 3.254220 3.200313 3.662866 4.218710 4.390352 3.839502 0.974391 1.546491 0.000000 2.538954 3.013433 1.502606 4.311073 2.748510 3.231470 4.108499 2.991629 3.039541 4.860965 4.122507 4.064492 2.775293 3.410670 2.947106 0.000000 2.872216 3.158809 1.940778 4.329603 3.144873 3.409030 4.037116 3.135540 3.324401 4.901428 4.051675 3.762387 1.825310 2.438445 2.140629 0.980412 0.000000 2.951246 3.647923 1.998879 5.182874 1.767440 2.286253 4.077456 3.191195 2.165844 4.797118 4.912621 4.879530 3.164528 3.689564 3.101142 0.986032 1.558367 0.000000 4.078436 3.384599 4.042490 3.139727 6.604836 6.870454 4.674126 4.151489 6.407849 5.412468 2.708790 1.720557 2.761937 3.311639 3.246960 4.400190 3.737325 5.159374 0.000000 4.566590 3.892593 4.657320 3.754287 7.100002 7.336936 4.676039 4.450933 6.793108 5.361757 3.182645 2.250270 3.202266 3.675716 3.492864 5.122438 4.427281 5.794646 0.965289 0.000000 3.780046 3.306365 3.563657 3.571442 5.777599 5.973974 4.255891 3.782438 5.601786 5.097608 3.085831 2.190855 1.782962 2.362678 2.316989 3.719695 2.946701 4.396916 0.982484 1.547733 0.000000 3.518306 4.131796 3.635059 6.074929 3.756193 4.087503 1.445798 2.585384 2.865107 2.012284 5.255598 5.175775 3.925449 4.516583 3.011520 4.230646 4.073484 3.916181 5.341766 5.334861 4.708458 0.000000 4.805353 5.338747 5.021613 7.204613 4.889244 5.094452 2.369899 3.814929 3.952240 2.525153 6.321179 6.209304 4.994657 5.460956 4.035077 5.624774 5.406656 5.274202 6.256108 6.058375 5.680425 1.409813 0.000000 3.718187 4.577897 3.672553 6.639803 2.786708 3.215323 2.385753 2.988559 1.815653 2.710994 5.939821 5.990495 4.563855 5.116980 3.736022 4.074967 4.184522 3.484046 6.311282 6.465091 5.613286 1.435566 2.298787 0.000000 3.766137 4.235143 3.576147 5.969275 3.613703 3.694778 2.328767 3.018032 2.939842 3.174993 5.198561 4.875433 2.770895 3.201827 1.802094 3.763812 3.316125 3.521797 4.626642 4.655250 3.839615 1.426327 2.311414 2.307267 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9052,.3311,-1.7584;-1.8509,-.0504,-1.6587;-.8293,1.1655,-1.1474;-3.9383,-.0675,-1.7626;2.0156,2.6661,-.1591;2.3276,2.9131,.7207;.7062,-1.4666,-.8601;-.2523,-.3691,-1.4064;2.2663,1.7305,-.2601;1.0341,-1.9817,-1.6077;-3.2465,-.6686,-1.4578;-3.362,-.7365,-.4763;-1.1841,.6471,1.9427;-1.1138,.9186,2.867;-.3634,.1593,1.7481;-.7123,2.3341,-.21;-.9279,1.9045,.6445;.2538,2.5247,-.16;-3.4181,-.8177,1.2414;-3.2964,-1.7264,1.5435;-2.6178,-.3353,1.5449;1.7778,-1.0778,.0292;2.6263,-2.1586,.3442;2.587,-.0353,-.5356;1.2018,-.5688,1.2307; 0.7820342 0.4588720 0.4030635 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.57D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -2.19361970e+00 1.21388361e+00 1.37654313e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000421884 0.000513122 -0.000154946 -0.001433002 0.002003556 -0.001917298 -0.001094243 0.000328359 0.002826216 0.002911524 0.000249929 0.000440503 0.001329925 0.002355826 -0.000061974 0.000447423 -0.001333159 -0.003515463 0.000364754 -0.000318447 0.002375427 -0.000643585 -0.000422851 -0.000197828 -0.004417903 -0.001351408 0.003066699 -0.000930131 0.000156432 -0.000798552 0.000162113 -0.000142562 0.002413091 -0.000187956 -0.000859745 -0.000082855 0.002197971 0.001187953 0.001837014 0.001308581 -0.002090834 -0.001818326 -0.004614564 0.001111306 -0.000181781 0.002359200 0.000741939 -0.001942096 -0.000002848 -0.001981817 0.000032720 0.000697139 0.000344354 -0.000153729 0.001402942 -0.001601475 0.002181134 -0.003515575 0.000088821 0.000690304 0.000885399 0.000356641 -0.003383633 0.004840101 0.001948962 0.006435802 -0.010055160 -0.003105700 0.002575980 0.002083276 0.008764262 -0.006519846 0.005482734 -0.006943467 -0.004146564 0.010055160 0.002807127 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074946570085 -860.074946924485 -0.000000354400 -860.074946921921 0.000000002565 -860.074946930375 -0.000000008455 -860.074946930391 -0.000000000015 -860.074946930 5 8.572871732235e+02 -3.618353541103e+03 1.111691492189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20618.300S Tue Apr 25 12:02:18 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.704428 0.501331 0.508076 0.322196 -0.664520 0.315623 -0.878402 0.488480 0.342349 0.343226 -0.726611 0.424260 -0.644328 0.351318 0.324439 -0.789313 0.374741 0.455161 -0.639900 0.301755 0.357820 1.085574 -0.464560 -0.488245 -0.496040 -0.00000 -24.64805 -24.64387 -24.63878 -19.17028 -19.14094 -19.13434 -19.13167 -19.12729 -19.12685 -19.12511 -6.85606 -1.19812 -1.15655 -1.15148 -1.07493 -1.03290 -1.02615 -1.02174 -1.01181 -1.00786 -1.00702 -0.58129 -0.57105 -0.56801 -0.55090 -0.54410 -0.54151 -0.53672 -0.53387 -0.52186 -0.49996 -0.49547 -0.44308 -0.43234 -0.42872 -0.42025 -0.41499 -0.40969 -0.40504 -0.39668 -0.39224 -0.38921 -0.38357 -0.37035 -0.36076 -0.33893 -0.33488 -0.33184 -0.32747 -0.32740 -0.32543 -0.00516 0.02052 0.02268 0.03214 0.05647 0.07051 0.07331 0.08459 0.10061 0.11847 0.12275 0.12730 0.12997 0.13789 0.14056 0.14732 0.15256 0.16414 0.17003 0.17275 0.18056 0.18457 0.19281 0.19885 0.20983 0.21679 0.22052 0.22827 0.23028 0.23461 0.24260 0.25003 0.25772 0.26142 0.26771 0.26913 0.27556 0.28066 0.28730 0.29101 0.29603 0.29777 0.30143 0.30650 0.31123 0.31719 0.32375 0.33517 0.34667 0.35376 0.36425 0.38391 0.38660 0.39457 0.41025 0.41195 0.44222 0.44895 0.46049 0.48163 0.50050 0.51115 0.52306 0.53174 0.54364 0.54780 0.55280 0.56668 0.57114 0.57691 0.59066 0.60234 0.61542 0.62803 0.63391 0.65604 0.66038 0.68241 0.69386 0.77675 0.93879 0.94984 0.95792 0.96357 0.97398 0.98053 0.99642 1.00180 1.00437 1.02461 1.02785 1.03126 1.06339 1.06393 1.08272 1.08694 1.09504 1.10376 1.10576 1.11312 1.14324 1.18481 1.19095 1.20012 1.22001 1.25529 1.26227 1.27411 1.29197 1.30307 1.30925 1.31535 1.32458 1.33294 1.34136 1.34625 1.35703 1.36944 1.38005 1.38513 1.39609 1.41055 1.41647 1.42179 1.43747 1.44548 1.45389 1.46658 1.46793 1.47752 1.49875 1.52337 1.55348 1.57623 1.59201 1.60248 1.61010 1.62734 1.64317 1.66473 1.70087 1.72597 1.74006 1.74332 1.77077 1.77605 1.79125 1.85926 1.89477 1.94997 1.99220 2.01193 2.02125 2.02556 2.03865 2.05844 2.08084 2.12361 2.21117 2.24020 2.24857 2.26931 2.28241 2.31587 2.34059 2.36569 2.41150 2.41825 2.45187 2.48668 2.56357 2.59052 2.61795 2.62594 2.65222 2.69134 2.71897 2.72991 2.73751 2.76697 2.77812 2.82715 2.86112 2.89273 3.08662 3.09497 3.09851 3.10491 3.12008 3.12559 3.13119 3.15185 3.16385 3.17364 3.18179 3.20652 3.21897 3.27873 3.28170 3.29555 3.30396 3.31178 3.32949 3.34385 3.49826 3.53049 3.65898 3.69707 3.70952 3.72591 3.74805 3.78245 3.79928 3.80664 3.82096 3.83791 3.84517 3.86161 3.87961 3.88197 3.89554 3.90625 3.91528 3.92714 3.93178 3.94494 3.94975 3.96711 4.09416 4.21280 4.23320 4.36587 4.64465 4.66952 4.96888 4.98814 5.00029 5.00748 5.03851 5.05627 5.13952 5.29890 5.37269 5.38620 5.39064 5.42552 5.47086 5.55026 5.64412 5.64839 5.65733 5.66272 5.70387 5.75339 5.76424 6.29875 6.33401 6.34859 6.37386 6.42211 6.44670 6.47158 6.62728 6.67530 14.54905 49.85886 49.87785 49.89328 49.91419 49.92304 49.94436 49.96121 66.82850 66.84004 66.84933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.707204 0.523001 0.514516 0.329777 -0.680171 0.316686 -0.805177 0.494696 0.339054 0.332130 -0.751263 0.444060 -0.663263 0.346268 0.337520 -0.790186 0.373668 0.436856 -0.731312 0.319404 0.412047 1.033075 -0.464326 -0.474192 -0.485662 -0.00000 -2.62047414e+00 6.52303436e-01 1.00559009e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6606 1.6580 2.5560 7.3243 -78.2609 -76.6554 -55.6379 9.3267 1.4671 10.8250 -8.0762 -6.4707 14.5468 9.3267 1.4671 10.8250 -52.2181 -20.9986 35.9481 -12.5177 26.2610 -15.8770 -10.7246 4.1595 23.7095 36.1608 -1923.3621 -1016.5886 -483.3589 43.8281 166.0722 75.2878 75.5607 -32.2484 45.2788 -493.8309 -375.6522 -212.5621 -2.1867 -19.2104 -17.1152 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0749469 8.747E-9 1.761E-5 -12.6213725,2.5451388,10.0762337,-3.4706957,-1.8446544,7.2818333 C01 [X(B1F3H14O7)] 2.3442048 -1.5878019 0.5358967 0.000020463 0.000033004 -0.000023588 -0.000006815 0.000000569 0.000006324 -0.000013771 0.000006190 0.000024136 -0.000003652 0.000014164 0.000008397 0.000010183 -0.000031362 0.000009048 -0.000007445 -0.000008657 -0.000009252 -0.000002000 0.000003850 -0.000028642 -0.000017339 -0.000005625 0.000000346 -0.000008822 -0.000012282 -0.000011592 0.000005221 0.000001597 0.000003504 -0.000002489 0.000030508 -0.000015904 0.000005892 -0.000014479 0.000004546 -0.000007210 0.000028884 -0.000015156 0.000009872 -0.000008469 0.000015585 -0.000006055 0.000000243 0.000012497 -0.000022321 -0.000003338 -0.000015883 0.000025922 -0.000018499 0.000010217 -0.000001819 0.000000023 -0.000016377 -0.000005288 0.000029582 0.000014301 0.000008863 0.000007064 0.000014176 0.000004070 -0.000011148 0.000020049 0.000016907 -0.000072643 0.000029102 0.000003559 -0.000000452 -0.000005186 0.000012166 0.000032615 -0.000040639 -0.000018092 -0.000001339 0.000009990 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9579,1.4179,1.1439;1.396,.8425,1.8698;1.446,1.2318,.2481;2.9285,.1523,3.112;.3277,1.9937,-2.8326;.2377,1.4495,-3.6251;-1.4698,.5868,.9191;-.0064,1.1018,1.041;-.4849,1.8285,-2.3218;-2.0368,1.1564,1.4537;2.0037,-.0728,2.9482;2.014,-.9778,2.5455;1.2667,-1.7262,-.8295;1.3703,-2.3888,-1.5246;.3379,-1.4359,-.8783;2.1193,.9053,-1.0549;1.9635,-.0615,-1.1033;1.533,1.2904,-1.748;1.9497,-2.4938,1.7343;1.2385,-3.0406,2.0905;1.6749,-2.2789,.8158;-2.0253,.3679,-.3976;-3.3895,.0156,-.3477;-1.9034,1.5327,-1.2278;-1.2929,-.6831,-1.0249; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF100 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9579,1.4179,1.1439;1.396,.8425,1.8698;1.446,1.2318,.2481;2.9285,.1523,3.112;.3277,1.9937,-2.8326;.2377,1.4495,-3.6251;-1.4698,.5868,.9191;-.0064,1.1018,1.041;-.4849,1.8285,-2.3218;-2.0368,1.1564,1.4537;2.0037,-.0728,2.9482;2.014,-.9778,2.5455;1.2667,-1.7262,-.8295;1.3703,-2.3888,-1.5246;.3379,-1.4359,-.8783;2.1193,.9053,-1.0549;1.9635,-.0615,-1.1033;1.533,1.2904,-1.748;1.9497,-2.4938,1.7343;1.2385,-3.0406,2.0905;1.6749,-2.2789,.8158;-2.0253,.3679,-.3976;-3.3895,.0156,-.3477;-1.9034,1.5327,-1.2278;-1.2929,-.6831,-1.0249; Optimization 7H2O-BF3/ CONF100 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF100/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 1 1 1 2 3 4 5 5 5 7 7 7 11 12 13 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 12 19 14 15 17 21 25 17 18 20 21 23 24 25 1.0247 1.0369 1.02 1.5395 1.5026 0.9659 0.9656 0.9739 1.7674 1.5562 0.9652 1.4458 0.9906 1.7206 0.9659 0.9744 1.8253 1.783 1.8021 0.9804 0.986 0.9653 0.9825 1.4098 1.4356 1.4263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 14 15 15 17 3 3 17 13 12 12 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 17 19 19 19 22 22 22 22 22 22 25 3 8 8 9 18 18 10 22 22 4 12 12 15 17 21 17 21 21 17 18 18 16 20 21 21 23 24 25 24 25 25 22 108.0484 107.5531 107.5922 104.8968 110.0601 100.3511 108.2846 118.8649 111.5957 110.9896 105.2185 105.7756 105.6936 118.4752 115.2681 94.8557 110.9092 109.4964 100.7108 104.9698 104.8353 162.2793 110.6538 104.9865 105.2348 112.1728 111.7861 108.3498 107.7795 109.1706 107.4528 137.4529 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 1 11 13 5 13 1 1 1 11 13 5 13 2 3 8 12 15 18 21 2 3 8 12 15 18 21 11 16 7 19 25 16 19 11 16 7 19 25 16 19 13 4 5 3 1 7 1 13 4 5 3 1 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.2932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0507 181.5038 175.3962 174.9983 173.0315 175.2467 182.1149 177.1402 179.0308 182.0001 174.2279 181.7136 183.8123 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 2 2 4 4 14 14 15 15 17 17 14 17 21 14 15 21 3 18 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 25 25 25 17 17 17 17 17 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 23 24 25 23 24 25 20 21 20 21 12 20 12 20 12 20 22 22 22 16 16 16 13 13 15 15 15 96.3684 -134.4577 -147.7566 -18.5827 64.5166 -49.4858 179.684 65.6815 57.6414 165.9838 -57.4596 50.8828 -142.501 -38.3456 -32.977 71.1784 -174.8248 -53.6273 64.593 -47.7043 73.4932 -168.2866 -104.5762 7.6592 138.5077 -109.2569 166.1142 -77.2079 -72.3127 44.3653 30.2677 146.9457 -173.8699 -53.8383 57.4125 154.1322 43.3446 -70.8626 20.5855 -88.2018 -23.0847 -145.5153 97.8575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00034 0.00049 0.00104 0.00178 0.00229 0.00276 0.00345 0.00368 0.00443 0.00520 0.00664 0.00712 0.00887 0.00946 0.00983 0.01057 0.01160 0.01266 0.01340 0.01452 0.01542 0.01566 0.01599 0.01680 0.01774 0.01972 0.02105 0.02240 0.02380 0.02485 0.02793 0.02919 0.03106 0.03427 0.03850 0.04449 0.05208 0.05600 0.05939 0.06065 0.06596 0.06788 0.07040 0.08044 0.08890 0.09743 0.13159 0.13959 0.15378 0.22497 0.24308 0.28074 0.30492 0.34632 0.35813 0.37835 0.42207 0.45313 0.45598 0.45820 0.47578 0.48114 0.52418 0.52442 0.52448 0.52518 0.52670 0.73513 Angle between quadratic step and forces= 81.71 degrees. 1 2 3 0.00504170 0.00004891 0.00000001 0.00005014 0.00001184 0.00001184 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 1.93638 1.95955 1.92755 2.90924 2.83951 1.82525 1.82469 1.84040 3.33998 2.94071 1.82404 2.73216 1.87198 3.25138 1.82534 1.84133 3.44934 3.36931 3.40546 1.85271 1.86333 1.82413 1.85663 2.66416 2.71283 2.69537 1.88580 1.87716 1.87784 1.83080 1.92091 1.75146 1.88992 2.07458 1.94771 1.93713 1.83641 1.84613 1.84470 2.06778 2.01181 1.65554 1.93573 1.91107 1.75774 1.83207 1.82972 2.83231 1.93127 1.83236 1.83669 1.95779 1.95103 1.89106 1.88111 1.90539 1.87541 2.39901 3.11180 3.14248 3.16784 3.06124 3.05430 3.01997 3.05863 3.17850 3.09168 3.12468 3.17650 3.04085 3.17150 3.20813 1.68195 -2.34673 -2.57884 -0.32433 1.12603 -0.86369 3.13608 1.14636 1.00603 2.89696 -1.00286 0.88807 -2.48711 -0.66926 -0.57556 1.24230 -3.05127 -0.93597 1.12736 -0.83260 1.28270 -2.93715 -1.82520 0.13368 2.41742 -1.90689 2.89924 -1.34753 -1.26209 0.77432 0.52827 2.56469 -3.03460 -0.93966 1.00204 2.69012 0.75651 -1.23679 0.35929 -1.53941 -0.40290 -2.53972 1.70794 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00005 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -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 0.00016 -0.00021 0.00009 -0.00057 0.00079 -0.00001 -0.00001 0.00001 -0.00057 -0.00013 -0.00001 -0.00007 0.00008 -0.00074 -0.00000 0.00008 -0.00306 0.00106 -0.00040 0.00016 -0.00001 -0.00001 -0.00005 -0.00003 0.00028 -0.00007 -0.00031 -0.00068 0.00002 0.00009 0.00227 -0.00047 -0.00150 0.00196 -0.00007 0.00076 0.00034 0.00014 0.00006 -0.00017 -0.00119 0.00466 -0.00109 -0.00121 -0.00098 0.00058 -0.00061 0.00018 0.00088 0.00039 0.00010 -0.00019 -0.00008 0.00033 -0.00008 -0.00003 0.00006 -0.00704 -0.00054 -0.00067 0.00175 -0.00047 0.00410 -0.00169 -0.00080 0.00071 -0.00082 0.00034 0.00023 0.00734 -0.00233 0.00061 0.00047 0.00079 -0.00010 0.00022 -0.00016 -0.00089 -0.00084 -0.00156 0.00039 -0.00050 0.00159 0.00070 -0.00151 -0.00307 -0.00142 -0.00298 0.00860 0.00830 0.00853 0.00812 0.00782 0.00805 -0.00145 -0.00085 -0.00247 -0.00188 -0.00107 0.00011 -0.00250 -0.00132 0.00174 0.00292 0.01558 0.01884 0.02134 -0.00795 -0.01082 -0.01131 0.00944 0.00934 -0.02165 -0.02160 -0.02153 0.00016 -0.00021 0.00009 -0.00057 0.00079 -0.00001 -0.00001 0.00001 -0.00057 -0.00013 -0.00001 -0.00008 0.00008 -0.00073 -0.00000 0.00007 -0.00307 0.00106 -0.00040 0.00015 -0.00001 -0.00001 -0.00004 -0.00003 0.00028 -0.00007 -0.00031 -0.00068 0.00003 0.00009 0.00227 -0.00047 -0.00151 0.00193 -0.00004 0.00076 0.00034 0.00014 0.00007 -0.00017 -0.00119 0.00466 -0.00111 -0.00121 -0.00099 0.00058 -0.00062 0.00017 0.00087 0.00039 0.00010 -0.00018 -0.00008 0.00028 -0.00008 -0.00002 0.00009 -0.00709 -0.00055 -0.00065 0.00174 -0.00046 0.00407 -0.00168 -0.00081 0.00070 -0.00081 0.00035 0.00023 0.00738 -0.00233 0.00061 0.00049 0.00081 -0.00008 0.00024 -0.00016 -0.00088 -0.00084 -0.00156 0.00040 -0.00049 0.00160 0.00070 -0.00151 -0.00308 -0.00141 -0.00298 0.00860 0.00831 0.00855 0.00812 0.00783 0.00807 -0.00145 -0.00085 -0.00247 -0.00188 -0.00107 0.00011 -0.00250 -0.00132 0.00174 0.00292 0.01558 0.01886 0.02133 -0.00795 -0.01083 -0.01131 0.00944 0.00934 -0.02164 -0.02158 -0.02152 1.93654 1.95933 1.92764 2.90867 2.84030 1.82524 1.82468 1.84041 3.33941 2.94058 1.82403 2.73209 1.87207 3.25065 1.82534 1.84141 3.44627 3.37037 3.40507 1.85286 1.86332 1.82413 1.85658 2.66413 2.71310 2.69530 1.88549 1.87648 1.87786 1.83088 1.92318 1.75099 1.88842 2.07652 1.94767 1.93790 1.83675 1.84627 1.84477 2.06761 2.01062 1.66020 1.93463 1.90986 1.75675 1.83264 1.82911 2.83247 1.93215 1.83275 1.83679 1.95761 1.95096 1.89134 1.88102 1.90536 1.87549 2.39192 3.11125 3.14183 3.16958 3.06078 3.05837 3.01828 3.05782 3.17921 3.09087 3.12502 3.17673 3.04823 3.16917 3.20874 1.68243 -2.34592 -2.57892 -0.32408 1.12586 -0.86457 3.13524 1.14480 1.00643 2.89647 -1.00126 0.88877 -2.48862 -0.67233 -0.57697 1.23932 -3.04267 -0.92766 1.13591 -0.82448 1.29053 -2.92909 -1.82665 0.13283 2.41494 -1.90877 2.89817 -1.34742 -1.26459 0.77300 0.53001 2.56761 -3.01902 -0.92080 1.02336 2.68217 0.74567 -1.24809 0.36872 -1.53007 -0.42454 -2.56130 1.68642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.021361 0.005045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.859583e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 789.3128690141 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0244023049 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.024689 0.000000 1.036947 1.668425 0.000000 3.059238 2.090042 3.400716 0.000000 4.067019 4.957650 3.364812 6.744862 0.000000 4.823155 5.648332 4.063204 7.369695 0.965584 0.000000 2.575875 3.030190 3.060784 4.933883 4.391529 4.930488 0.000000 1.020016 1.649505 1.659835 3.715465 3.988910 4.685374 1.556158 0.000000 3.776365 4.698823 3.269415 6.632296 0.973896 1.537638 3.607683 3.473499 0.000000 3.022020 3.472155 3.686343 5.330390 4.966255 5.572524 0.965238 2.072636 4.136933 0.000000 2.563509 1.539505 3.050110 0.965882 6.363685 6.974563 4.076430 3.009571 6.130298 4.479947 0.000000 2.969766 2.037655 3.237684 1.560287 6.371562 6.864650 4.150903 3.266532 6.148989 4.707006 0.990610 0.000000 3.724930 3.728367 3.153247 4.671793 4.328012 4.354267 3.987020 3.621726 4.234501 4.943246 4.188982 3.536784 0.000000 4.667162 4.686560 4.032014 5.512147 4.690860 4.519707 4.784608 4.545531 4.675786 5.748680 5.076531 4.355577 0.965931 0.000000 3.552192 3.723257 3.100532 5.015651 3.947273 3.984991 3.254220 3.200313 3.662866 4.218710 4.390352 3.839502 0.974391 1.546491 0.000000 2.538954 3.013433 1.502606 4.311073 2.748510 3.231470 4.108499 2.991629 3.039541 4.860965 4.122507 4.064492 2.775293 3.410670 2.947106 0.000000 2.872216 3.158809 1.940778 4.329603 3.144873 3.409030 4.037116 3.135540 3.324401 4.901428 4.051675 3.762387 1.825310 2.438445 2.140629 0.980412 0.000000 2.951246 3.647923 1.998879 5.182874 1.767440 2.286253 4.077456 3.191195 2.165844 4.797118 4.912621 4.879530 3.164528 3.689564 3.101142 0.986032 1.558367 0.000000 4.078436 3.384599 4.042490 3.139727 6.604836 6.870454 4.674126 4.151489 6.407849 5.412468 2.708790 1.720557 2.761937 3.311639 3.246960 4.400190 3.737325 5.159374 0.000000 4.566590 3.892593 4.657320 3.754287 7.100002 7.336936 4.676039 4.450933 6.793108 5.361757 3.182645 2.250270 3.202266 3.675716 3.492864 5.122438 4.427281 5.794646 0.965289 0.000000 3.780046 3.306365 3.563657 3.571442 5.777599 5.973974 4.255891 3.782438 5.601786 5.097608 3.085831 2.190855 1.782962 2.362678 2.316989 3.719695 2.946701 4.396916 0.982484 1.547733 0.000000 3.518306 4.131796 3.635059 6.074929 3.756193 4.087503 1.445798 2.585384 2.865107 2.012284 5.255598 5.175775 3.925449 4.516583 3.011520 4.230646 4.073484 3.916181 5.341766 5.334861 4.708458 0.000000 4.805353 5.338747 5.021613 7.204613 4.889244 5.094452 2.369899 3.814929 3.952240 2.525153 6.321179 6.209304 4.994657 5.460956 4.035077 5.624774 5.406656 5.274202 6.256108 6.058375 5.680425 1.409813 0.000000 3.718187 4.577897 3.672553 6.639803 2.786708 3.215323 2.385753 2.988559 1.815653 2.710994 5.939821 5.990495 4.563855 5.116980 3.736022 4.074967 4.184522 3.484046 6.311282 6.465091 5.613286 1.435566 2.298787 0.000000 3.766137 4.235143 3.576147 5.969275 3.613703 3.694778 2.328767 3.018032 2.939842 3.174993 5.198561 4.875433 2.770895 3.201827 1.802094 3.763812 3.316125 3.521797 4.626642 4.655250 3.839615 1.426327 2.311414 2.307267 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9052,.3311,-1.7584;-1.8509,-.0504,-1.6587;-.8293,1.1655,-1.1474;-3.9383,-.0675,-1.7626;2.0156,2.6661,-.1591;2.3276,2.9131,.7207;.7062,-1.4666,-.8601;-.2523,-.3691,-1.4064;2.2663,1.7305,-.2601;1.0341,-1.9817,-1.6077;-3.2465,-.6686,-1.4578;-3.362,-.7365,-.4763;-1.1841,.6471,1.9427;-1.1138,.9186,2.867;-.3634,.1593,1.7481;-.7123,2.3341,-.21;-.9279,1.9045,.6445;.2538,2.5247,-.16;-3.4181,-.8177,1.2414;-3.2964,-1.7264,1.5435;-2.6178,-.3353,1.5449;1.7778,-1.0778,.0292;2.6263,-2.1586,.3442;2.587,-.0353,-.5356;1.2018,-.5688,1.2307; 0.7820342 0.4588720 0.4030635 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.57D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074946930371 -860.074946930 1 8.572871747387e+02 -3.618353535659e+03 1.111691485230e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.48D+01 1.00D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.49D+00 1.36D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.40D-02 1.76D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 6.49D-05 6.63D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.14D-07 2.55D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.35D-10 9.25D-07. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.14D-13 2.77D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.49D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.04D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.577 1.244 93.755 0.479 1.420 91.314 88.911 0.088 88.208 0.463 1.392 86.773 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4304.200S Tue Apr 25 12:11:22 2023 -24.64805 -24.64387 -24.63878 -19.17028 -19.14094 -19.13434 -19.13167 -19.12729 -19.12685 -19.12511 -6.85606 -1.19812 -1.15655 -1.15148 -1.07493 -1.03290 -1.02615 -1.02174 -1.01181 -1.00786 -1.00702 -0.58129 -0.57105 -0.56801 -0.55090 -0.54410 -0.54151 -0.53672 -0.53387 -0.52186 -0.49996 -0.49547 -0.44308 -0.43234 -0.42872 -0.42025 -0.41499 -0.40969 -0.40504 -0.39668 -0.39224 -0.38921 -0.38357 -0.37035 -0.36076 -0.33893 -0.33488 -0.33184 -0.32747 -0.32740 -0.32543 -0.00516 0.02052 0.02268 0.03214 0.05647 0.07051 0.07331 0.08459 0.10061 0.11847 0.12275 0.12730 0.12997 0.13789 0.14056 0.14732 0.15256 0.16414 0.17003 0.17275 0.18056 0.18457 0.19281 0.19885 0.20983 0.21679 0.22052 0.22827 0.23028 0.23461 0.24260 0.25003 0.25772 0.26142 0.26771 0.26913 0.27556 0.28066 0.28730 0.29101 0.29603 0.29777 0.30143 0.30650 0.31123 0.31719 0.32375 0.33517 0.34667 0.35376 0.36425 0.38391 0.38660 0.39457 0.41025 0.41195 0.44222 0.44895 0.46049 0.48163 0.50050 0.51115 0.52306 0.53174 0.54364 0.54780 0.55280 0.56668 0.57114 0.57691 0.59066 0.60234 0.61542 0.62803 0.63391 0.65604 0.66038 0.68241 0.69386 0.77675 0.93879 0.94984 0.95792 0.96357 0.97398 0.98053 0.99642 1.00180 1.00437 1.02461 1.02785 1.03126 1.06339 1.06393 1.08272 1.08694 1.09504 1.10376 1.10576 1.11312 1.14324 1.18481 1.19095 1.20012 1.22001 1.25529 1.26227 1.27411 1.29197 1.30307 1.30925 1.31535 1.32458 1.33294 1.34136 1.34625 1.35703 1.36944 1.38005 1.38513 1.39609 1.41055 1.41647 1.42179 1.43747 1.44548 1.45389 1.46658 1.46793 1.47752 1.49875 1.52337 1.55348 1.57623 1.59201 1.60248 1.61010 1.62734 1.64317 1.66473 1.70087 1.72597 1.74006 1.74332 1.77077 1.77605 1.79125 1.85926 1.89477 1.94997 1.99220 2.01193 2.02125 2.02556 2.03865 2.05844 2.08084 2.12361 2.21117 2.24020 2.24857 2.26931 2.28241 2.31587 2.34059 2.36569 2.41150 2.41825 2.45187 2.48668 2.56357 2.59052 2.61795 2.62594 2.65222 2.69134 2.71897 2.72991 2.73751 2.76697 2.77812 2.82715 2.86112 2.89273 3.08662 3.09497 3.09851 3.10491 3.12008 3.12559 3.13119 3.15185 3.16385 3.17364 3.18179 3.20652 3.21897 3.27873 3.28170 3.29555 3.30396 3.31178 3.32949 3.34385 3.49826 3.53049 3.65898 3.69707 3.70952 3.72591 3.74805 3.78245 3.79928 3.80664 3.82096 3.83791 3.84517 3.86161 3.87961 3.88197 3.89554 3.90625 3.91528 3.92714 3.93178 3.94494 3.94975 3.96711 4.09416 4.21280 4.23320 4.36587 4.64465 4.66952 4.96888 4.98814 5.00029 5.00748 5.03851 5.05627 5.13952 5.29890 5.37269 5.38620 5.39064 5.42552 5.47086 5.55026 5.64412 5.64839 5.65733 5.66272 5.70387 5.75339 5.76424 6.29875 6.33401 6.34859 6.37386 6.42211 6.44670 6.47158 6.62728 6.67530 14.54905 49.85886 49.87785 49.89328 49.91419 49.92304 49.94436 49.96121 66.82850 66.84004 66.84933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.707203 0.523001 0.514516 0.329777 -0.680170 0.316685 -0.805177 0.494696 0.339054 0.332130 -0.751264 0.444060 -0.663263 0.346268 0.337520 -0.790187 0.373668 0.436856 -0.731313 0.319405 0.412047 1.033076 -0.464327 -0.474193 -0.485662 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.825010 -0.024431 -0.473047 0.022574 0.020525 0.020337 0.000138 1.033076 -0.464327 -0.474193 -0.485662 0.00000 -2.62047350e+00 6.52303836e-01 1.00558966e+00 9.55770120e+01 1.24399358e+00 9.37549843e+01 4.78519537e-01 1.41962582e+00 9.13143702e+01 -6.7832 -0.0004 0.0004 0.0010 5.2146 14.3091 21.5985 29.0881 37.4245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4014 28.2644 37.1039 44.9326 56.2067 62.5716 68.8512 96.2926 107.3784 143.5559 163.4533 205.3817 212.2765 222.0883 228.2296 244.6401 263.6727 271.0111 303.3810 307.5394 315.7709 321.1220 340.8674 351.5582 359.4056 369.1190 393.9593 425.2706 488.6450 496.9053 508.2854 510.9892 523.5301 553.1804 626.7808 708.8569 741.1912 751.9735 798.4263 845.4820 881.8866 922.1686 924.8037 978.2000 1027.5597 1056.4911 1137.8422 1351.5636 1595.0749 1611.1522 1612.0025 1626.2318 1649.2664 1724.6953 1739.6436 2392.3339 2621.2464 2808.1359 3280.8492 3380.4441 3449.5900 3506.5007 3643.7671 3648.2411 3816.7911 3819.7501 3825.2711 3827.4501 3829.1317 10.3024 5.8178 7.4636 6.7699 6.1759 6.6614 6.1495 6.9633 6.4557 5.5437 6.8722 4.9237 4.7915 4.4437 5.1859 4.3889 1.1690 1.0844 2.6755 1.7968 2.8042 2.4889 1.2268 1.1420 3.6582 1.1631 2.1927 1.0762 3.7169 4.7077 1.5982 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0749469 6.126E-9 1.762E-5 0.1850046 0.2058775 -859.8690695 -859.8681253 -859.9407414 -12.6213778,2.5451475,10.0762304,-3.4706907,-1.8446604,7.2818348 C01 [X(B1F3H14O7)] 2.3442046 -1.5878011 0.5358963 -1.4279544 0.0765294 0.0148507 0.0480031 -0.8014613 0.1309025 -0.0020602 0.1378391 -1.4823254 0.6081421 -0.3133861 0.4301627 -0.3102195 0.7621273 -0.4837761 0.4349754 -0.477262 1.0377507 0.616593 -0.0802752 -0.5676619 -0.0812412 0.4287856 0.1999327 -0.5436784 0.1888741 1.4542942 0.3128079 0.0041399 -0.0063256 0.0546779 0.3756006 0.0027019 0.0178718 -0.0059779 0.4330735 -0.9251334 0.1621105 -0.0255278 0.1531062 -0.8017524 0.1770434 -0.0210103 0.1783446 -0.956195 0.3629532 -0.0596038 -0.0472555 -0.0373009 0.3745477 -0.0646754 -0.0049385 -0.0470174 0.3794651 -1.2764003 -0.2145958 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9579,1.4179,1.1439;1.396,.8425,1.8698;1.446,1.2318,.2481;2.9285,.1523,3.112;.3277,1.9937,-2.8326;.2377,1.4495,-3.6251;-1.4698,.5868,.9191;-.0064,1.1018,1.041;-.4849,1.8285,-2.3218;-2.0368,1.1564,1.4537;2.0037,-.0728,2.9482;2.014,-.9778,2.5455;1.2667,-1.7262,-.8295;1.3703,-2.3888,-1.5246;.3379,-1.4359,-.8783;2.1193,.9053,-1.0549;1.9635,-.0615,-1.1033;1.533,1.2904,-1.748;1.9497,-2.4938,1.7343;1.2385,-3.0406,2.0905;1.6749,-2.2789,.8158;-2.0253,.3679,-.3976;-3.3895,.0156,-.3477;-1.9034,1.5327,-1.2278;-1.2929,-.6831,-1.0249; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9579,1.4179,1.1439;1.396,.8425,1.8698;1.446,1.2318,.2481;2.9285,.1523,3.112;.3277,1.9937,-2.8326;.2377,1.4495,-3.6251;-1.4698,.5868,.9191;-.0064,1.1018,1.041;-.4849,1.8285,-2.3218;-2.0368,1.1564,1.4537;2.0037,-.0728,2.9482;2.014,-.9778,2.5455;1.2667,-1.7262,-.8295;1.3703,-2.3888,-1.5246;.3379,-1.4359,-.8783;2.1193,.9053,-1.0549;1.9635,-.0615,-1.1033;1.533,1.2904,-1.748;1.9497,-2.4938,1.7343;1.2385,-3.0406,2.0905;1.6749,-2.2789,.8158;-2.0253,.3679,-.3976;-3.3895,.0156,-.3477;-1.9034,1.5327,-1.2278;-1.2929,-.6831,-1.0249; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF100 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 789.3128690141 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0244023049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.024689 0.000000 1.036947 1.668425 0.000000 3.059238 2.090042 3.400716 0.000000 4.067019 4.957650 3.364812 6.744862 0.000000 4.823155 5.648332 4.063204 7.369695 0.965584 0.000000 2.575875 3.030190 3.060784 4.933883 4.391529 4.930488 0.000000 1.020016 1.649505 1.659835 3.715465 3.988910 4.685374 1.556158 0.000000 3.776365 4.698823 3.269415 6.632296 0.973896 1.537638 3.607683 3.473499 0.000000 3.022020 3.472155 3.686343 5.330390 4.966255 5.572524 0.965238 2.072636 4.136933 0.000000 2.563509 1.539505 3.050110 0.965882 6.363685 6.974563 4.076430 3.009571 6.130298 4.479947 0.000000 2.969766 2.037655 3.237684 1.560287 6.371562 6.864650 4.150903 3.266532 6.148989 4.707006 0.990610 0.000000 3.724930 3.728367 3.153247 4.671793 4.328012 4.354267 3.987020 3.621726 4.234501 4.943246 4.188982 3.536784 0.000000 4.667162 4.686560 4.032014 5.512147 4.690860 4.519707 4.784608 4.545531 4.675786 5.748680 5.076531 4.355577 0.965931 0.000000 3.552192 3.723257 3.100532 5.015651 3.947273 3.984991 3.254220 3.200313 3.662866 4.218710 4.390352 3.839502 0.974391 1.546491 0.000000 2.538954 3.013433 1.502606 4.311073 2.748510 3.231470 4.108499 2.991629 3.039541 4.860965 4.122507 4.064492 2.775293 3.410670 2.947106 0.000000 2.872216 3.158809 1.940778 4.329603 3.144873 3.409030 4.037116 3.135540 3.324401 4.901428 4.051675 3.762387 1.825310 2.438445 2.140629 0.980412 0.000000 2.951246 3.647923 1.998879 5.182874 1.767440 2.286253 4.077456 3.191195 2.165844 4.797118 4.912621 4.879530 3.164528 3.689564 3.101142 0.986032 1.558367 0.000000 4.078436 3.384599 4.042490 3.139727 6.604836 6.870454 4.674126 4.151489 6.407849 5.412468 2.708790 1.720557 2.761937 3.311639 3.246960 4.400190 3.737325 5.159374 0.000000 4.566590 3.892593 4.657320 3.754287 7.100002 7.336936 4.676039 4.450933 6.793108 5.361757 3.182645 2.250270 3.202266 3.675716 3.492864 5.122438 4.427281 5.794646 0.965289 0.000000 3.780046 3.306365 3.563657 3.571442 5.777599 5.973974 4.255891 3.782438 5.601786 5.097608 3.085831 2.190855 1.782962 2.362678 2.316989 3.719695 2.946701 4.396916 0.982484 1.547733 0.000000 3.518306 4.131796 3.635059 6.074929 3.756193 4.087503 1.445798 2.585384 2.865107 2.012284 5.255598 5.175775 3.925449 4.516583 3.011520 4.230646 4.073484 3.916181 5.341766 5.334861 4.708458 0.000000 4.805353 5.338747 5.021613 7.204613 4.889244 5.094452 2.369899 3.814929 3.952240 2.525153 6.321179 6.209304 4.994657 5.460956 4.035077 5.624774 5.406656 5.274202 6.256108 6.058375 5.680425 1.409813 0.000000 3.718187 4.577897 3.672553 6.639803 2.786708 3.215323 2.385753 2.988559 1.815653 2.710994 5.939821 5.990495 4.563855 5.116980 3.736022 4.074967 4.184522 3.484046 6.311282 6.465091 5.613286 1.435566 2.298787 0.000000 3.766137 4.235143 3.576147 5.969275 3.613703 3.694778 2.328767 3.018032 2.939842 3.174993 5.198561 4.875433 2.770895 3.201827 1.802094 3.763812 3.316125 3.521797 4.626642 4.655250 3.839615 1.426327 2.311414 2.307267 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9052,.3311,-1.7584;-1.8509,-.0504,-1.6587;-.8293,1.1655,-1.1474;-3.9383,-.0675,-1.7626;2.0156,2.6661,-.1591;2.3276,2.9131,.7207;.7062,-1.4666,-.8601;-.2523,-.3691,-1.4064;2.2663,1.7305,-.2601;1.0341,-1.9817,-1.6077;-3.2465,-.6686,-1.4578;-3.362,-.7365,-.4763;-1.1841,.6471,1.9427;-1.1138,.9186,2.867;-.3634,.1593,1.7481;-.7123,2.3341,-.21;-.9279,1.9045,.6445;.2538,2.5247,-.16;-3.4181,-.8177,1.2414;-3.2964,-1.7264,1.5435;-2.6178,-.3353,1.5449;1.7778,-1.0778,.0292;2.6263,-2.1586,.3442;2.587,-.0353,-.5356;1.2018,-.5688,1.2307; 0.7820342 0.4588720 0.4030635 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.57D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074946930387 -860.074946930 1 8.572871707120e+02 -3.618353531261e+03 1.111691484858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT70.500S Tue Apr 25 12:11:32 2023 -24.64805 -24.64387 -24.63878 -19.17028 -19.14094 -19.13434 -19.13167 -19.12728 -19.12685 -19.12511 -6.85606 -1.19812 -1.15655 -1.15148 -1.07493 -1.03290 -1.02615 -1.02174 -1.01181 -1.00786 -1.00702 -0.58129 -0.57105 -0.56801 -0.55090 -0.54410 -0.54151 -0.53672 -0.53387 -0.52186 -0.49996 -0.49547 -0.44308 -0.43234 -0.42872 -0.42025 -0.41499 -0.40969 -0.40504 -0.39668 -0.39224 -0.38921 -0.38357 -0.37035 -0.36076 -0.33893 -0.33488 -0.33184 -0.32747 -0.32740 -0.32543 -0.00516 0.02052 0.02268 0.03214 0.05647 0.07051 0.07331 0.08459 0.10061 0.11847 0.12275 0.12730 0.12997 0.13789 0.14056 0.14732 0.15256 0.16414 0.17003 0.17275 0.18056 0.18457 0.19281 0.19885 0.20983 0.21679 0.22052 0.22827 0.23028 0.23461 0.24260 0.25003 0.25772 0.26142 0.26771 0.26913 0.27556 0.28066 0.28730 0.29101 0.29603 0.29777 0.30143 0.30650 0.31123 0.31719 0.32375 0.33517 0.34667 0.35376 0.36425 0.38391 0.38660 0.39457 0.41025 0.41195 0.44222 0.44895 0.46049 0.48163 0.50050 0.51115 0.52306 0.53174 0.54364 0.54780 0.55280 0.56668 0.57114 0.57691 0.59066 0.60234 0.61542 0.62803 0.63391 0.65604 0.66038 0.68241 0.69386 0.77675 0.93879 0.94984 0.95792 0.96357 0.97397 0.98053 0.99642 1.00180 1.00437 1.02461 1.02785 1.03126 1.06339 1.06393 1.08272 1.08694 1.09504 1.10376 1.10576 1.11312 1.14324 1.18481 1.19095 1.20012 1.22001 1.25529 1.26227 1.27411 1.29197 1.30307 1.30925 1.31535 1.32458 1.33294 1.34136 1.34625 1.35703 1.36944 1.38005 1.38513 1.39609 1.41055 1.41647 1.42179 1.43747 1.44548 1.45389 1.46658 1.46793 1.47752 1.49875 1.52337 1.55348 1.57623 1.59201 1.60248 1.61010 1.62734 1.64317 1.66473 1.70087 1.72597 1.74006 1.74332 1.77077 1.77605 1.79125 1.85926 1.89477 1.94997 1.99220 2.01193 2.02125 2.02556 2.03865 2.05844 2.08084 2.12361 2.21117 2.24020 2.24857 2.26931 2.28241 2.31587 2.34059 2.36569 2.41150 2.41825 2.45187 2.48668 2.56357 2.59052 2.61795 2.62594 2.65222 2.69134 2.71897 2.72991 2.73751 2.76697 2.77812 2.82715 2.86112 2.89273 3.08662 3.09497 3.09851 3.10491 3.12008 3.12559 3.13119 3.15185 3.16385 3.17364 3.18180 3.20652 3.21897 3.27873 3.28170 3.29555 3.30396 3.31178 3.32949 3.34385 3.49826 3.53049 3.65898 3.69707 3.70952 3.72591 3.74805 3.78245 3.79928 3.80664 3.82096 3.83791 3.84517 3.86161 3.87961 3.88197 3.89554 3.90625 3.91528 3.92714 3.93178 3.94494 3.94975 3.96711 4.09416 4.21280 4.23320 4.36587 4.64465 4.66952 4.96888 4.98814 5.00029 5.00748 5.03851 5.05627 5.13952 5.29890 5.37269 5.38620 5.39064 5.42552 5.47086 5.55026 5.64412 5.64839 5.65733 5.66272 5.70387 5.75338 5.76424 6.29875 6.33401 6.34859 6.37386 6.42211 6.44670 6.47158 6.62728 6.67530 14.54905 49.85886 49.87785 49.89328 49.91419 49.92304 49.94436 49.96121 66.82850 66.84005 66.84933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.707205 0.523002 0.514516 0.329777 -0.680172 0.316686 -0.805177 0.494696 0.339055 0.332130 -0.751263 0.444060 -0.663264 0.346268 0.337520 -0.790185 0.373667 0.436856 -0.731312 0.319404 0.412047 1.033075 -0.464327 -0.474192 -0.485662 -0.00000 -6.6606 1.6580 2.5560 7.3243 -78.2609 -76.6554 -55.6379 9.3267 1.4671 10.8250 -8.0762 -6.4707 14.5468 9.3267 1.4671 10.8250 -52.2181 -20.9986 35.9482 -12.5177 26.2610 -15.8770 -10.7245 4.1595 23.7095 36.1608 -1923.3622 -1016.5887 -483.3589 43.8281 166.0722 75.2878 75.5608 -32.2484 45.2788 -493.8310 -375.6522 -212.5621 -2.1866 -19.2104 -17.1152 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF100 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0749469 RMSD=9.145e-09 Dipole=2.3442049,-1.5878025,0.5358967 Quadrupole=-12.6213698,2.545133,10.0762368,-3.4706995,-1.8446509,7.2818332 PG=C01 [X(B1F3H14O7)] 0 0.9579018059 1.4179493807 1.143870832 0 1.3960109941 0.8424992499 1.8697537685 0 1.446035189 1.2317702615 0.2481467567 0 2.9285484126 0.152288475 3.1120147479 0 0.3276951854 1.9936888584 -2.8325601541 0 0.2376521926 1.4495116753 -3.6250983374 0 -1.4698199675 0.5868124002 0.9191285976 0 -0.0064030917 1.1017816273 1.0409759755 0 -0.4848866814 1.8284988438 -2.3217808997 0 -2.0367992516 1.1564366286 1.4536815278 0 2.0036562703 -0.0728093929 2.9482031372 0 2.0139854617 -0.9778093893 2.5454907281 0 1.2667325107 -1.7261947196 -0.8294721346 0 1.3702813695 -2.3888278695 -1.5246105309 0 0.3378828449 -1.4358726292 -0.8783423893 0 2.1192537604 0.9052743835 -1.0549271586 0 1.9635413134 -0.0614859672 -1.1032576465 0 1.5330448741 1.2903705048 -1.7479773921 0 1.9497038517 -2.4937524395 1.7342563227 0 1.2384910843 -3.040638394 2.0904503354 0 1.6749213411 -2.2789378874 0.8157665852 0 -2.0253190964 0.3678540015 -0.3976130183 0 -3.3895110848 0.0156235534 -0.3477383621 0 -1.9034114478 1.5326901565 -1.2277600711 0 -1.2928660885 -0.6830638152 -1.0249027188 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9579,1.4179,1.1439;1.396,.8425,1.8698;1.446,1.2318,.2481;2.9285,.1523,3.112;.3277,1.9937,-2.8326;.2377,1.4495,-3.6251;-1.4698,.5868,.9191;-.0064,1.1018,1.041;-.4849,1.8285,-2.3218;-2.0368,1.1564,1.4537;2.0037,-.0728,2.9482;2.014,-.9778,2.5455;1.2667,-1.7262,-.8295;1.3703,-2.3888,-1.5246;.3379,-1.4359,-.8783;2.1193,.9053,-1.0549;1.9635,-.0615,-1.1033;1.533,1.2904,-1.748;1.9497,-2.4938,1.7343;1.2385,-3.0406,2.0905;1.6749,-2.2789,.8158;-2.0253,.3679,-.3976;-3.3895,.0156,-.3477;-1.9034,1.5327,-1.2278;-1.2929,-.6831,-1.0249; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF100 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 789.3128690141 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0244023049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.024689 0.000000 1.036947 1.668425 0.000000 3.059238 2.090042 3.400716 0.000000 4.067019 4.957650 3.364812 6.744862 0.000000 4.823155 5.648332 4.063204 7.369695 0.965584 0.000000 2.575875 3.030190 3.060784 4.933883 4.391529 4.930488 0.000000 1.020016 1.649505 1.659835 3.715465 3.988910 4.685374 1.556158 0.000000 3.776365 4.698823 3.269415 6.632296 0.973896 1.537638 3.607683 3.473499 0.000000 3.022020 3.472155 3.686343 5.330390 4.966255 5.572524 0.965238 2.072636 4.136933 0.000000 2.563509 1.539505 3.050110 0.965882 6.363685 6.974563 4.076430 3.009571 6.130298 4.479947 0.000000 2.969766 2.037655 3.237684 1.560287 6.371562 6.864650 4.150903 3.266532 6.148989 4.707006 0.990610 0.000000 3.724930 3.728367 3.153247 4.671793 4.328012 4.354267 3.987020 3.621726 4.234501 4.943246 4.188982 3.536784 0.000000 4.667162 4.686560 4.032014 5.512147 4.690860 4.519707 4.784608 4.545531 4.675786 5.748680 5.076531 4.355577 0.965931 0.000000 3.552192 3.723257 3.100532 5.015651 3.947273 3.984991 3.254220 3.200313 3.662866 4.218710 4.390352 3.839502 0.974391 1.546491 0.000000 2.538954 3.013433 1.502606 4.311073 2.748510 3.231470 4.108499 2.991629 3.039541 4.860965 4.122507 4.064492 2.775293 3.410670 2.947106 0.000000 2.872216 3.158809 1.940778 4.329603 3.144873 3.409030 4.037116 3.135540 3.324401 4.901428 4.051675 3.762387 1.825310 2.438445 2.140629 0.980412 0.000000 2.951246 3.647923 1.998879 5.182874 1.767440 2.286253 4.077456 3.191195 2.165844 4.797118 4.912621 4.879530 3.164528 3.689564 3.101142 0.986032 1.558367 0.000000 4.078436 3.384599 4.042490 3.139727 6.604836 6.870454 4.674126 4.151489 6.407849 5.412468 2.708790 1.720557 2.761937 3.311639 3.246960 4.400190 3.737325 5.159374 0.000000 4.566590 3.892593 4.657320 3.754287 7.100002 7.336936 4.676039 4.450933 6.793108 5.361757 3.182645 2.250270 3.202266 3.675716 3.492864 5.122438 4.427281 5.794646 0.965289 0.000000 3.780046 3.306365 3.563657 3.571442 5.777599 5.973974 4.255891 3.782438 5.601786 5.097608 3.085831 2.190855 1.782962 2.362678 2.316989 3.719695 2.946701 4.396916 0.982484 1.547733 0.000000 3.518306 4.131796 3.635059 6.074929 3.756193 4.087503 1.445798 2.585384 2.865107 2.012284 5.255598 5.175775 3.925449 4.516583 3.011520 4.230646 4.073484 3.916181 5.341766 5.334861 4.708458 0.000000 4.805353 5.338747 5.021613 7.204613 4.889244 5.094452 2.369899 3.814929 3.952240 2.525153 6.321179 6.209304 4.994657 5.460956 4.035077 5.624774 5.406656 5.274202 6.256108 6.058375 5.680425 1.409813 0.000000 3.718187 4.577897 3.672553 6.639803 2.786708 3.215323 2.385753 2.988559 1.815653 2.710994 5.939821 5.990495 4.563855 5.116980 3.736022 4.074967 4.184522 3.484046 6.311282 6.465091 5.613286 1.435566 2.298787 0.000000 3.766137 4.235143 3.576147 5.969275 3.613703 3.694778 2.328767 3.018032 2.939842 3.174993 5.198561 4.875433 2.770895 3.201827 1.802094 3.763812 3.316125 3.521797 4.626642 4.655250 3.839615 1.426327 2.311414 2.307267 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9052,.3311,-1.7584;-1.8509,-.0504,-1.6587;-.8293,1.1655,-1.1474;-3.9383,-.0675,-1.7626;2.0156,2.6661,-.1591;2.3276,2.9131,.7207;.7062,-1.4666,-.8601;-.2523,-.3691,-1.4064;2.2663,1.7305,-.2601;1.0341,-1.9817,-1.6077;-3.2465,-.6686,-1.4578;-3.362,-.7365,-.4763;-1.1841,.6471,1.9427;-1.1138,.9186,2.867;-.3634,.1593,1.7481;-.7123,2.3341,-.21;-.9279,1.9045,.6445;.2538,2.5247,-.16;-3.4181,-.8177,1.2414;-3.2964,-1.7264,1.5435;-2.6178,-.3353,1.5449;1.7778,-1.0778,.0292;2.6263,-2.1586,.3442;2.587,-.0353,-.5356;1.2018,-.5688,1.2307; 0.7820342 0.4588720 0.4030635 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.57D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074946930388 -860.074946930 1 8.572871707120e+02 -3.618353531261e+03 1.111691484858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8252 158.44 0.0227 0.000 49 52 0.10740 50 52 0.11362 51 52 0.66104 51 53 0.10256 -859.787377740 2 Singlet-A 7.9384 156.18 0.0501 0.000 48 52 0.12549 49 52 0.61008 49 54 0.21363 50 52 0.15575 51 52 -0.11968 3 Singlet-A 7.9638 155.68 0.0469 0.000 49 52 -0.17132 50 52 0.61587 50 53 -0.21574 50 54 -0.12734 4 Singlet-A 8.0696 153.64 0.0878 0.000 47 52 0.39957 47 53 -0.12284 48 52 0.51541 49 52 -0.10480 5 Singlet-A 8.1280 152.54 0.0264 0.000 46 52 0.14124 47 52 0.50365 47 53 -0.13693 48 52 -0.41513 6 Singlet-A 8.3014 149.35 0.0698 0.000 46 52 0.63359 46 53 -0.11714 47 52 -0.13969 51 53 0.11484 7 Singlet-A 8.6081 144.03 0.0031 0.000 49 53 0.12434 50 53 0.11607 51 52 -0.13564 51 53 0.53977 51 54 -0.32531 8 Singlet-A 8.7295 142.03 0.0213 0.000 48 52 -0.10923 48 54 0.12938 49 52 -0.22330 49 54 0.49391 51 53 -0.14784 51 54 -0.33569 9 Singlet-A 8.7530 141.65 0.0171 0.000 49 53 0.12153 49 54 0.30921 50 52 -0.17656 50 53 -0.27683 51 53 0.29172 51 54 0.37993 10 Singlet-A 8.7707 141.36 0.0157 0.000 49 54 0.11647 50 52 0.20522 50 53 0.45273 50 54 0.31477 51 53 0.14594 51 54 0.28036 11 Singlet-A 8.8093 140.74 0.0239 0.000 45 52 0.67155 45 53 0.11951 49 54 -0.11112 12 Singlet-A 8.8870 139.51 0.0047 0.000 48 53 -0.16875 49 53 0.62764 50 53 0.12622 51 53 -0.16749 13 Singlet-A 8.9476 138.57 0.0030 0.000 47 53 -0.20990 48 53 0.22242 48 54 0.54608 49 54 -0.11226 51 55 -0.11513 14 Singlet-A 8.9682 138.25 0.0155 0.000 44 52 -0.11873 47 52 0.16211 47 53 0.45310 48 53 0.42283 49 53 0.17221 15 Singlet-A 8.9795 138.07 0.0086 0.000 46 54 0.12926 47 53 -0.20614 48 53 0.29664 48 54 -0.20260 49 53 0.12532 50 53 -0.22702 50 54 0.41331 16 Singlet-A 8.9982 137.79 0.0103 0.000 47 53 0.21101 47 54 0.16982 48 53 -0.20247 48 54 0.29837 49 54 -0.18219 50 53 -0.22381 50 54 0.38059 17 Singlet-A 9.0161 137.51 0.0022 0.000 47 53 -0.13448 48 53 0.15613 49 55 0.10455 50 55 0.11415 51 55 0.63050 18 Singlet-A 9.0680 136.73 0.0185 0.000 44 52 -0.14502 46 52 0.16636 46 53 0.41520 46 54 0.13836 47 53 0.14179 47 54 -0.30049 47 55 -0.13820 47 56 0.10247 48 53 -0.24351 19 Singlet-A 9.0803 136.54 0.0087 0.000 44 52 0.65613 44 53 0.11621 46 53 0.10212 47 53 0.14308 20 Singlet-A 9.1065 136.15 0.0097 0.000 46 53 0.24499 46 54 0.29382 47 54 0.54611 PT3234.900S Tue Apr 25 12:18:17 2023 -24.64805 -24.64387 -24.63878 -19.17028 -19.14094 -19.13434 -19.13167 -19.12728 -19.12685 -19.12511 -6.85606 -1.19812 -1.15655 -1.15148 -1.07493 -1.03290 -1.02615 -1.02174 -1.01181 -1.00786 -1.00702 -0.58129 -0.57105 -0.56801 -0.55090 -0.54410 -0.54151 -0.53672 -0.53387 -0.52186 -0.49996 -0.49547 -0.44308 -0.43234 -0.42872 -0.42025 -0.41499 -0.40969 -0.40504 -0.39668 -0.39224 -0.38921 -0.38357 -0.37035 -0.36076 -0.33893 -0.33488 -0.33184 -0.32747 -0.32740 -0.32543 -0.00516 0.02052 0.02268 0.03214 0.05647 0.07051 0.07331 0.08459 0.10061 0.11847 0.12275 0.12730 0.12997 0.13789 0.14056 0.14732 0.15256 0.16414 0.17003 0.17275 0.18056 0.18457 0.19281 0.19885 0.20983 0.21679 0.22052 0.22827 0.23028 0.23461 0.24260 0.25003 0.25772 0.26142 0.26771 0.26913 0.27556 0.28066 0.28730 0.29101 0.29603 0.29777 0.30143 0.30650 0.31123 0.31719 0.32375 0.33517 0.34667 0.35376 0.36425 0.38391 0.38660 0.39457 0.41025 0.41195 0.44222 0.44895 0.46049 0.48163 0.50050 0.51115 0.52306 0.53174 0.54364 0.54780 0.55280 0.56668 0.57114 0.57691 0.59066 0.60234 0.61542 0.62803 0.63391 0.65604 0.66038 0.68241 0.69386 0.77675 0.93879 0.94984 0.95792 0.96357 0.97397 0.98053 0.99642 1.00180 1.00437 1.02461 1.02785 1.03126 1.06339 1.06393 1.08272 1.08694 1.09504 1.10376 1.10576 1.11312 1.14324 1.18481 1.19095 1.20012 1.22001 1.25529 1.26227 1.27411 1.29197 1.30307 1.30925 1.31535 1.32458 1.33294 1.34136 1.34625 1.35703 1.36944 1.38005 1.38513 1.39609 1.41055 1.41647 1.42179 1.43747 1.44548 1.45389 1.46658 1.46793 1.47752 1.49875 1.52337 1.55348 1.57623 1.59201 1.60248 1.61010 1.62734 1.64317 1.66473 1.70087 1.72597 1.74006 1.74332 1.77077 1.77605 1.79125 1.85926 1.89477 1.94997 1.99220 2.01193 2.02125 2.02556 2.03865 2.05844 2.08084 2.12361 2.21117 2.24020 2.24857 2.26931 2.28241 2.31587 2.34059 2.36569 2.41150 2.41825 2.45187 2.48668 2.56357 2.59052 2.61795 2.62594 2.65222 2.69134 2.71897 2.72991 2.73751 2.76697 2.77812 2.82715 2.86112 2.89273 3.08662 3.09497 3.09851 3.10491 3.12008 3.12559 3.13119 3.15185 3.16385 3.17364 3.18180 3.20652 3.21897 3.27873 3.28170 3.29555 3.30396 3.31178 3.32949 3.34385 3.49826 3.53049 3.65898 3.69707 3.70952 3.72591 3.74805 3.78245 3.79928 3.80664 3.82096 3.83791 3.84517 3.86161 3.87961 3.88197 3.89554 3.90625 3.91528 3.92714 3.93178 3.94494 3.94975 3.96711 4.09416 4.21280 4.23320 4.36587 4.64465 4.66952 4.96888 4.98814 5.00029 5.00748 5.03851 5.05627 5.13952 5.29890 5.37269 5.38620 5.39064 5.42552 5.47086 5.55026 5.64412 5.64839 5.65733 5.66272 5.70387 5.75338 5.76424 6.29875 6.33401 6.34859 6.37386 6.42211 6.44670 6.47158 6.62728 6.67530 14.54905 49.85886 49.87785 49.89328 49.91419 49.92304 49.94436 49.96121 66.82850 66.84005 66.84933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.707205 0.523002 0.514516 0.329777 -0.680172 0.316686 -0.805177 0.494696 0.339055 0.332130 -0.751263 0.444060 -0.663264 0.346268 0.337520 -0.790185 0.373667 0.436856 -0.731312 0.319404 0.412047 1.033075 -0.464327 -0.474192 -0.485662 -0.00000 -6.6606 1.6580 2.5560 7.3243 -78.2609 -76.6554 -55.6379 9.3267 1.4671 10.8250 -8.0762 -6.4707 14.5468 9.3267 1.4671 10.8250 -52.2181 -20.9986 35.9482 -12.5177 26.2610 -15.8770 -10.7245 4.1595 23.7095 36.1608 -1923.3622 -1016.5887 -483.3589 43.8281 166.0722 75.2878 75.5608 -32.2484 45.2788 -493.8310 -375.6522 -212.5621 -2.1866 -19.2104 -17.1152 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF100 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0749469 RMSD=9.145e-09 PG=C01 [X(B1F3H14O7)] 0 0.9579018059 1.4179493807 1.143870832 0 1.3960109941 0.8424992499 1.8697537685 0 1.446035189 1.2317702615 0.2481467567 0 2.9285484126 0.152288475 3.1120147479 0 0.3276951854 1.9936888584 -2.8325601541 0 0.2376521926 1.4495116753 -3.6250983374 0 -1.4698199675 0.5868124002 0.9191285976 0 -0.0064030917 1.1017816273 1.0409759755 0 -0.4848866814 1.8284988438 -2.3217808997 0 -2.0367992516 1.1564366286 1.4536815278 0 2.0036562703 -0.0728093929 2.9482031372 0 2.0139854617 -0.9778093893 2.5454907281 0 1.2667325107 -1.7261947196 -0.8294721346 0 1.3702813695 -2.3888278695 -1.5246105309 0 0.3378828449 -1.4358726292 -0.8783423893 0 2.1192537604 0.9052743835 -1.0549271586 0 1.9635413134 -0.0614859672 -1.1032576465 0 1.5330448741 1.2903705048 -1.7479773921 0 1.9497038517 -2.4937524395 1.7342563227 0 1.2384910843 -3.040638394 2.0904503354 0 1.6749213411 -2.2789378874 0.8157665852 0 -2.0253190964 0.3678540015 -0.3976130183 0 -3.3895110848 0.0156235534 -0.3477383621 0 -1.9034114478 1.5326901565 -1.2277600711 0 -1.2928660885 -0.6830638152 -1.0249027188 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9579,1.4179,1.1439;1.396,.8425,1.8698;1.446,1.2318,.2481;2.9285,.1523,3.112;.3277,1.9937,-2.8326;.2377,1.4495,-3.6251;-1.4698,.5868,.9191;-.0064,1.1018,1.041;-.4849,1.8285,-2.3218;-2.0368,1.1564,1.4537;2.0037,-.0728,2.9482;2.014,-.9778,2.5455;1.2667,-1.7262,-.8295;1.3703,-2.3888,-1.5246;.3379,-1.4359,-.8783;2.1193,.9053,-1.0549;1.9635,-.0615,-1.1033;1.533,1.2904,-1.748;1.9497,-2.4938,1.7343;1.2385,-3.0406,2.0905;1.6749,-2.2789,.8158;-2.0253,.3679,-.3976;-3.3895,.0156,-.3477;-1.9034,1.5327,-1.2278;-1.2929,-.6831,-1.0249; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF100 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 789.3128690141 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0244023049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.024689 0.000000 1.036947 1.668425 0.000000 3.059238 2.090042 3.400716 0.000000 4.067019 4.957650 3.364812 6.744862 0.000000 4.823155 5.648332 4.063204 7.369695 0.965584 0.000000 2.575875 3.030190 3.060784 4.933883 4.391529 4.930488 0.000000 1.020016 1.649505 1.659835 3.715465 3.988910 4.685374 1.556158 0.000000 3.776365 4.698823 3.269415 6.632296 0.973896 1.537638 3.607683 3.473499 0.000000 3.022020 3.472155 3.686343 5.330390 4.966255 5.572524 0.965238 2.072636 4.136933 0.000000 2.563509 1.539505 3.050110 0.965882 6.363685 6.974563 4.076430 3.009571 6.130298 4.479947 0.000000 2.969766 2.037655 3.237684 1.560287 6.371562 6.864650 4.150903 3.266532 6.148989 4.707006 0.990610 0.000000 3.724930 3.728367 3.153247 4.671793 4.328012 4.354267 3.987020 3.621726 4.234501 4.943246 4.188982 3.536784 0.000000 4.667162 4.686560 4.032014 5.512147 4.690860 4.519707 4.784608 4.545531 4.675786 5.748680 5.076531 4.355577 0.965931 0.000000 3.552192 3.723257 3.100532 5.015651 3.947273 3.984991 3.254220 3.200313 3.662866 4.218710 4.390352 3.839502 0.974391 1.546491 0.000000 2.538954 3.013433 1.502606 4.311073 2.748510 3.231470 4.108499 2.991629 3.039541 4.860965 4.122507 4.064492 2.775293 3.410670 2.947106 0.000000 2.872216 3.158809 1.940778 4.329603 3.144873 3.409030 4.037116 3.135540 3.324401 4.901428 4.051675 3.762387 1.825310 2.438445 2.140629 0.980412 0.000000 2.951246 3.647923 1.998879 5.182874 1.767440 2.286253 4.077456 3.191195 2.165844 4.797118 4.912621 4.879530 3.164528 3.689564 3.101142 0.986032 1.558367 0.000000 4.078436 3.384599 4.042490 3.139727 6.604836 6.870454 4.674126 4.151489 6.407849 5.412468 2.708790 1.720557 2.761937 3.311639 3.246960 4.400190 3.737325 5.159374 0.000000 4.566590 3.892593 4.657320 3.754287 7.100002 7.336936 4.676039 4.450933 6.793108 5.361757 3.182645 2.250270 3.202266 3.675716 3.492864 5.122438 4.427281 5.794646 0.965289 0.000000 3.780046 3.306365 3.563657 3.571442 5.777599 5.973974 4.255891 3.782438 5.601786 5.097608 3.085831 2.190855 1.782962 2.362678 2.316989 3.719695 2.946701 4.396916 0.982484 1.547733 0.000000 3.518306 4.131796 3.635059 6.074929 3.756193 4.087503 1.445798 2.585384 2.865107 2.012284 5.255598 5.175775 3.925449 4.516583 3.011520 4.230646 4.073484 3.916181 5.341766 5.334861 4.708458 0.000000 4.805353 5.338747 5.021613 7.204613 4.889244 5.094452 2.369899 3.814929 3.952240 2.525153 6.321179 6.209304 4.994657 5.460956 4.035077 5.624774 5.406656 5.274202 6.256108 6.058375 5.680425 1.409813 0.000000 3.718187 4.577897 3.672553 6.639803 2.786708 3.215323 2.385753 2.988559 1.815653 2.710994 5.939821 5.990495 4.563855 5.116980 3.736022 4.074967 4.184522 3.484046 6.311282 6.465091 5.613286 1.435566 2.298787 0.000000 3.766137 4.235143 3.576147 5.969275 3.613703 3.694778 2.328767 3.018032 2.939842 3.174993 5.198561 4.875433 2.770895 3.201827 1.802094 3.763812 3.316125 3.521797 4.626642 4.655250 3.839615 1.426327 2.311414 2.307267 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9052,.3311,-1.7584;-1.8509,-.0504,-1.6587;-.8293,1.1655,-1.1474;-3.9383,-.0675,-1.7626;2.0156,2.6661,-.1591;2.3276,2.9131,.7207;.7062,-1.4666,-.8601;-.2523,-.3691,-1.4064;2.2663,1.7305,-.2601;1.0341,-1.9817,-1.6077;-3.2465,-.6686,-1.4578;-3.362,-.7365,-.4763;-1.1841,.6471,1.9427;-1.1138,.9186,2.867;-.3634,.1593,1.7481;-.7123,2.3341,-.21;-.9279,1.9045,.6445;.2538,2.5247,-.16;-3.4181,-.8177,1.2414;-3.2964,-1.7264,1.5435;-2.6178,-.3353,1.5449;1.7778,-1.0778,.0292;2.6263,-2.1586,.3442;2.587,-.0353,-.5356;1.2018,-.5688,1.2307; 0.7820342 0.4588720 0.4030635 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 5.99D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.080393968634 -860.115134113952 -0.034740145318 -860.115289810375 -0.000155696423 -860.115440418779 -0.000150608404 -860.115448355059 -0.000007936279 -860.115449221527 -0.000000866469 -860.115449238399 -0.000000016871 -860.115449246288 -0.000000007889 -860.115449246337 -0.000000000050 -860.115449246351 -0.000000000014 -860.115449246 10 8.571696899915e+02 -3.618603258964e+03 1.112018190966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1538.300S Tue Apr 25 12:21:31 2023 -24.64627 -24.64204 -24.63700 -19.16965 -19.14052 -19.13411 -19.13132 -19.12715 -19.12668 -19.12326 -6.84585 -1.19449 -1.15370 -1.14852 -1.07384 -1.03188 -1.02512 -1.02054 -1.00966 -1.00676 -1.00544 -0.57818 -0.56972 -0.56678 -0.54945 -0.54216 -0.54036 -0.53562 -0.53277 -0.51923 -0.49711 -0.49260 -0.44223 -0.43217 -0.42799 -0.41936 -0.41391 -0.40959 -0.40500 -0.39639 -0.39175 -0.38860 -0.38327 -0.36959 -0.35971 -0.33907 -0.33493 -0.33195 -0.32769 -0.32760 -0.32497 -0.00568 0.01995 0.02192 0.03148 0.05476 0.06874 0.07109 0.08322 0.09802 0.11670 0.12083 0.12482 0.12765 0.13523 0.13763 0.14517 0.15027 0.15920 0.16726 0.16920 0.17823 0.18167 0.18955 0.19460 0.20711 0.21162 0.21429 0.22082 0.22375 0.22602 0.23674 0.23979 0.24647 0.25225 0.25666 0.25944 0.26727 0.27250 0.27687 0.28458 0.28672 0.29064 0.29466 0.29847 0.30173 0.30919 0.31906 0.31992 0.33801 0.33981 0.35813 0.37303 0.37738 0.38370 0.39630 0.39981 0.40824 0.41662 0.43298 0.44641 0.45708 0.46925 0.48409 0.48656 0.50354 0.51146 0.51961 0.52290 0.53072 0.53983 0.54306 0.55096 0.55796 0.56520 0.57232 0.58445 0.58723 0.59721 0.60876 0.61055 0.63058 0.63247 0.64486 0.65098 0.66262 0.67207 0.68212 0.68473 0.71082 0.71829 0.72176 0.74531 0.75725 0.76781 0.77630 0.79392 0.80091 0.81973 0.82297 0.83830 0.84276 0.85181 0.86685 0.88573 0.88680 0.90184 0.91475 0.92652 0.92977 0.93280 0.94803 0.95297 0.96625 0.97960 0.98031 0.98809 0.99798 1.00396 1.01431 1.02397 1.02501 1.03527 1.04134 1.04908 1.05921 1.06189 1.07566 1.08463 1.09177 1.09582 1.10715 1.11423 1.12447 1.14454 1.14701 1.15517 1.16302 1.17442 1.18607 1.19774 1.20181 1.20998 1.21210 1.22988 1.23552 1.24096 1.24927 1.26205 1.27380 1.28541 1.29926 1.30776 1.31566 1.32766 1.33241 1.33643 1.34070 1.34909 1.35488 1.37141 1.37411 1.38094 1.38858 1.40172 1.40824 1.42718 1.43826 1.44337 1.44485 1.45303 1.46246 1.50810 1.51175 1.52527 1.54382 1.55144 1.55978 1.57266 1.58195 1.58560 1.60020 1.60626 1.61424 1.62888 1.63531 1.63837 1.64705 1.67398 1.69087 1.70191 1.71589 1.73041 1.74561 1.74996 1.77022 1.79208 1.80768 1.81475 1.82719 1.85040 1.87815 1.89655 1.91961 1.93331 1.95329 1.97953 2.02700 2.03722 2.08692 2.13362 2.17128 2.20874 2.22913 2.24321 2.24736 2.27136 2.28175 2.31466 2.33064 2.36193 2.40650 2.43257 2.54906 2.55407 2.61684 2.66881 2.68336 2.69272 2.72567 2.74172 2.75593 2.78639 2.79379 2.80940 2.81246 2.82504 2.84687 2.85741 2.93625 2.94814 2.96768 2.97434 2.99292 3.03957 3.12054 3.13929 3.15933 3.17608 3.18107 3.20892 3.23225 3.23324 3.27028 3.28213 3.29722 3.30510 3.32346 3.33279 3.35041 3.35697 3.37815 3.38608 3.40610 3.41420 3.43580 3.44817 3.45573 3.46449 3.48648 3.50222 3.50926 3.51420 3.55486 3.56108 3.57250 3.59267 3.61890 3.63552 3.64184 3.73300 3.75278 3.77463 3.78893 3.81238 3.89985 3.93009 3.98028 4.01901 4.02335 4.03236 4.04305 4.04670 4.07962 4.10931 4.12110 4.15818 4.18074 4.20747 4.21221 4.22698 4.23985 4.27665 4.28798 4.29477 4.30695 4.32867 4.38171 4.39738 4.43015 4.61000 4.62350 4.63680 4.64246 4.64904 4.65657 4.66755 4.66989 4.67644 4.69472 4.70068 4.73046 4.74178 4.76171 4.79327 4.80132 4.82859 4.83631 4.85225 4.88132 4.89294 4.90021 4.90717 4.93493 4.94902 4.95711 4.98382 5.00721 5.02908 5.03573 5.06217 5.07267 5.08064 5.10385 5.11425 5.12425 5.13266 5.14203 5.15789 5.17262 5.18623 5.19756 5.22862 5.24648 5.26013 5.27223 5.28620 5.29569 5.30651 5.31452 5.33064 5.34257 5.36007 5.36896 5.38421 5.39155 5.42361 5.42807 5.44347 5.46078 5.46675 5.47328 5.48520 5.49697 5.54349 5.55272 5.55952 5.57918 5.58517 5.59268 5.60244 5.60646 5.62565 5.63990 5.65859 5.67218 5.68690 5.70722 5.75254 5.76089 5.76300 5.77739 5.80171 5.84870 5.88208 5.89439 5.93331 5.95638 5.96428 6.11510 6.39494 6.43171 6.47503 6.49776 6.50641 6.58810 6.64808 6.65438 6.65707 6.67549 6.68586 6.71248 6.72310 6.74052 6.74458 6.79306 6.80469 6.86222 6.87227 6.91556 6.93613 6.94742 6.96135 6.97704 6.99201 6.99647 7.01065 7.01361 7.03450 7.06196 7.08798 7.09697 7.12183 7.13010 7.18591 7.22495 7.32842 7.36761 7.39291 7.42437 7.44064 7.64824 8.04597 8.07064 14.37777 14.38211 14.38793 14.39192 14.39775 14.40527 14.40903 14.41329 14.42020 14.42709 14.43553 14.43674 14.44334 14.45094 14.45406 14.45805 14.46849 14.48949 14.50764 14.51099 14.55146 14.66276 14.66541 14.66811 14.67286 14.67969 14.69912 14.85229 14.88229 14.98178 15.04112 15.05671 15.06468 15.06909 15.07580 15.99508 19.33015 19.35416 19.36149 19.36240 19.38286 19.38970 19.39824 19.43371 19.45647 19.47360 19.51928 19.56788 19.57654 19.62367 19.66660 49.99483 50.00872 50.01834 50.03988 50.05154 50.08043 50.16649 66.98468 67.06100 67.06845 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.958091 0.634682 0.637474 0.304404 -0.723764 0.289702 -1.070970 0.715460 0.396287 0.311894 -0.834579 0.523849 -0.702892 0.301863 0.415484 -0.883062 0.404221 0.479237 -0.794957 0.295729 0.486986 1.312786 -0.522658 -0.498392 -0.520694 -0.00000 -6.7969 1.7867 2.3060 7.3965 -77.2720 -75.6654 -55.2479 9.2094 1.4271 10.5005 -7.8769 -6.2703 14.1472 9.2094 1.4271 10.5005 -54.4416 -18.3635 34.1695 -12.6669 25.9365 -15.8596 -11.0955 4.4386 22.2581 34.8921 -1905.6850 -1003.8212 -481.5621 43.4204 160.9011 76.1399 71.6219 -29.9661 45.2174 -489.8504 -372.1821 -211.2731 -1.8740 -19.1248 -16.6802 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF100water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1154492 RMSD=2.564e-09 Dipole=2.4208487,-1.5051227,0.5849407 Quadrupole=-12.3781465,2.5157901,9.8623564,-3.3569115,-1.7917812,7.028328 PG=C01 [X(B1F3H14O7)] 0 0.9579018059 1.4179493807 1.143870832 0 1.3960109941 0.8424992499 1.8697537685 0 1.446035189 1.2317702615 0.2481467567 0 2.9285484126 0.152288475 3.1120147479 0 0.3276951854 1.9936888584 -2.8325601541 0 0.2376521926 1.4495116753 -3.6250983374 0 -1.4698199675 0.5868124002 0.9191285976 0 -0.0064030917 1.1017816273 1.0409759755 0 -0.4848866814 1.8284988438 -2.3217808997 0 -2.0367992516 1.1564366286 1.4536815278 0 2.0036562703 -0.0728093929 2.9482031372 0 2.0139854617 -0.9778093893 2.5454907281 0 1.2667325107 -1.7261947196 -0.8294721346 0 1.3702813695 -2.3888278695 -1.5246105309 0 0.3378828449 -1.4358726292 -0.8783423893 0 2.1192537604 0.9052743835 -1.0549271586 0 1.9635413134 -0.0614859672 -1.1032576465 0 1.5330448741 1.2903705048 -1.7479773921 0 1.9497038517 -2.4937524395 1.7342563227 0 1.2384910843 -3.040638394 2.0904503354 0 1.6749213411 -2.2789378874 0.8157665852 0 -2.0253190964 0.3678540015 -0.3976130183 0 -3.3895110848 0.0156235534 -0.3477383621 0 -1.9034114478 1.5326901565 -1.2277600711 0 -1.2928660885 -0.6830638152 -1.0249027188