Gaussian 16 GINC-BELVIS22 LAMSABHI Optimization 6Agua-BF3 CONF102 water EM64L-G16RevC.01 7-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3538,-.535,-.6654;.1946,-1.0245,.6504;1.5443,-1.0495,-1.2043;-.7446,-.8731,-1.4447;.4702,.9555,-.6442;-.3968,1.4518,-.4213;1.222,1.304,-.0576;4.5811,-.5968,.114;-1.5173,-1.3645,1.3053;-3.6933,-.0673,-.9796;2.4411,1.7599,.799;3.005,.9573,.8131;-1.6916,2.2029,-.1573;-1.6758,2.6082,.715;2.1772,1.9062,1.7125;-2.431,1.5521,-.1342;-2.4381,-1.4673,1.5853;-2.6563,-2.381,1.3801;3.7429,-.6458,.5827;3.1077,-.9657,-.0725;-3.6689,.3376,-.1077;-3.2862,-.3477,.4773; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4359483/Gau-14255.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4359483/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF1 #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 6Agua-BF3 CONF102 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 19 21 2 3 4 5 9 20 6 7 13 11 19 17 21 12 15 19 14 16 21 18 22 20 22 1.4129 1.4044 1.3886 1.4952 1.8642 1.9319 1.0236 1.0152 1.52 1.5582 0.9616 0.9678 0.9616 0.981 0.9621 1.7798 0.962 0.9852 1.7344 0.9615 1.789 0.967 0.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 12 3 10 10 16 1 1 1 1 1 1 2 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 20 21 21 21 3 4 5 4 5 5 9 20 6 7 7 12 15 15 14 16 16 18 22 22 12 20 20 19 16 22 22 109.0238 110.4344 109.9322 111.4686 107.7384 108.1964 119.5948 116.4446 114.865 114.0838 109.5717 102.6065 110.5996 105.5721 110.5881 108.479 105.6298 104.7862 101.851 110.789 112.2483 105.0223 96.5079 160.5378 107.4098 104.8962 102.7238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 2 11 13 17 5 5 2 11 13 17 6 7 9 12 16 22 6 7 9 12 16 22 13 11 17 19 21 21 13 11 17 19 21 21 9 20 10 1 1 1 9 20 10 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.5913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.1067 174.4458 167.0896 176.8671 175.893 182.0515 178.6765 182.2276 177.0636 180.0002 185.23 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 9 18 18 8 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 19 19 2 2 2 3 3 3 5 5 5 5 5 5 17 17 20 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 20 20 9 9 9 20 20 20 6 7 6 7 6 7 18 22 19 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 16 10 16 3 3 -146.4942 -23.7019 95.6116 -46.3293 -168.4996 72.9386 -71.2876 56.4152 170.0247 -62.2725 49.3851 177.0879 91.4128 -23.2166 -35.0412 21.6654 -90.2177 152.6874 40.8043 109.3014 -6.6553 -21.805 -137.7617 116.041 8.6945 -130.3462 122.3074 -62.3045 47.5055 179.6389 -70.5511 74.9169 -36.3193 -36.0207 -147.2569 -123.5222 -8.3605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 666.5454768053 22 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= 292 RedAO= T EigKep= 2.37D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 16 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00225 0.00331 0.00407 0.00593 0.00867 0.00974 0.00985 0.01576 0.01658 0.01713 0.02119 0.02333 0.02801 0.03199 0.03282 0.04291 0.04812 0.04999 0.05152 0.05389 0.05637 0.05734 0.06010 0.06480 0.06586 0.07781 0.08132 0.08495 0.08553 0.09185 0.09793 0.10008 0.10194 0.10513 0.10799 0.11104 0.11878 0.12885 0.13951 0.15257 0.18152 0.19194 0.20876 0.30319 0.39850 0.43057 0.43246 0.44044 0.48168 0.48917 0.50393 0.50803 0.53391 0.53653 0.55043 0.55062 0.55142 0.55329 0.57145 -1.68326157e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.67674 2.66110 2.63061 2.82296 3.50222 3.64018 1.95451 1.93380 2.83511 2.92049 1.82490 1.83657 1.82488 1.86431 1.82569 3.34096 1.82550 1.87496 3.23852 1.82464 3.35610 1.83494 1.86035 1.89938 1.92465 1.92275 1.94179 1.88445 1.89049 2.11490 2.04647 2.01327 2.00128 1.91346 1.78427 1.92684 1.84334 1.92434 1.88862 1.84552 1.83107 1.77355 1.94098 1.96528 1.83376 1.68529 2.80807 1.86669 1.83131 1.79664 3.17823 3.08160 3.04826 2.91736 3.09108 3.07823 3.17408 3.10743 3.21919 3.09111 3.15097 3.23782 -2.58852 -0.45407 1.63177 -0.85826 -2.98231 1.22864 -1.24529 1.00282 2.96583 -1.06924 0.86118 3.10930 1.65456 -0.35902 -0.55189 0.38021 -1.57139 2.69423 0.74262 1.95623 -0.06589 -0.35685 -2.37898 2.03110 0.15523 -2.27517 2.13215 -1.11008 0.80633 3.11718 -1.24960 1.26230 -0.67421 -0.67960 -2.61611 -2.19733 -0.18028 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00018 -0.00004 -0.00003 0.00014 0.00026 -0.00007 0.00002 -0.00003 -0.00009 0.00009 -0.00002 -0.00001 -0.00002 -0.00005 -0.00000 0.00068 -0.00002 0.00002 -0.00017 -0.00001 -0.00048 -0.00002 0.00003 0.00009 0.00005 -0.00001 0.00002 -0.00006 -0.00010 0.00043 0.00069 -0.00004 0.00021 0.00010 -0.00072 0.00010 -0.00008 0.00026 -0.00007 0.00004 0.00005 -0.00016 0.00055 0.00045 0.00003 -0.00043 0.00030 -0.00007 -0.00001 0.00017 0.00009 0.00026 0.00009 0.00067 0.00021 0.00004 -0.00010 -0.00021 0.00040 -0.00028 0.00002 -0.00015 -0.00027 -0.00016 -0.00025 -0.00137 -0.00150 -0.00136 -0.00012 0.00020 -0.00019 0.00013 -0.00012 0.00019 0.00083 0.00020 0.00439 0.00037 0.00072 0.00071 0.00106 0.00102 0.00085 0.00066 0.00049 0.00022 0.00025 0.00018 0.00020 -0.00050 -0.00044 -0.00083 -0.00077 -0.00010 -0.00010 -0.00027 -0.00028 -0.00357 -0.00323 0.00005 0.00002 0.00003 -0.00005 0.00034 0.00020 -0.00004 0.00004 0.00032 -0.00010 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00009 -0.00001 -0.00014 -0.00002 0.00000 -0.00001 -0.00003 -0.00000 -0.00010 0.00009 0.00006 -0.00031 -0.00020 -0.00002 -0.00002 -0.00010 0.00018 -0.00014 0.00007 0.00002 -0.00007 0.00002 0.00004 -0.00005 -0.00006 -0.00005 0.00003 -0.00001 0.00002 0.00006 0.00002 0.00002 -0.00000 -0.00013 0.00013 -0.00014 -0.00008 -0.00005 -0.00009 0.00012 -0.00030 0.00014 -0.00006 0.00025 0.00008 -0.00007 -0.00003 0.00011 0.00022 0.00015 0.00010 -0.00009 0.00006 -0.00013 0.00010 -0.00009 -0.00005 0.00003 0.00035 0.00003 -0.00005 -0.00017 -0.00025 -0.00064 -0.00062 -0.00047 -0.00045 0.00014 0.00012 0.00003 0.00001 0.00036 0.00040 0.00040 0.00044 0.00001 -0.00005 0.00000 -0.00006 -0.00042 -0.00047 -0.00013 -0.00002 -0.00000 0.00010 0.00060 0.00012 -0.00002 0.00001 0.00023 -0.00001 -0.00002 -0.00003 -0.00002 -0.00007 -0.00001 0.00070 -0.00002 0.00003 -0.00025 -0.00002 -0.00062 -0.00005 0.00004 0.00008 0.00002 -0.00001 -0.00008 0.00003 -0.00004 0.00012 0.00048 -0.00007 0.00020 0.00000 -0.00054 -0.00004 -0.00002 0.00028 -0.00014 0.00006 0.00009 -0.00021 0.00049 0.00041 0.00006 -0.00045 0.00032 -0.00001 0.00001 0.00020 0.00009 0.00013 0.00022 0.00053 0.00013 -0.00001 -0.00018 -0.00009 0.00010 -0.00014 -0.00004 0.00009 -0.00019 -0.00023 -0.00028 -0.00126 -0.00128 -0.00120 -0.00001 0.00011 -0.00013 0.00000 -0.00002 0.00010 0.00078 0.00023 0.00473 0.00040 0.00067 0.00054 0.00082 0.00038 0.00023 0.00019 0.00004 0.00036 0.00037 0.00021 0.00022 -0.00013 -0.00003 -0.00043 -0.00033 -0.00009 -0.00016 -0.00027 -0.00034 -0.00399 -0.00370 2.67660 2.66108 2.63061 2.82306 3.50282 3.64030 1.95449 1.93381 2.83534 2.92047 1.82488 1.83653 1.82485 1.86424 1.82568 3.34165 1.82548 1.87499 3.23826 1.82462 3.35548 1.83490 1.86038 1.89947 1.92467 1.92274 1.94171 1.88448 1.89044 2.11502 2.04695 2.01320 2.00148 1.91346 1.78373 1.92680 1.84332 1.92462 1.88848 1.84558 1.83116 1.77334 1.94147 1.96568 1.83382 1.68484 2.80839 1.86668 1.83131 1.79683 3.17832 3.08173 3.04849 2.91789 3.09121 3.07822 3.17390 3.10735 3.21929 3.09097 3.15093 3.23791 -2.58871 -0.45430 1.63149 -0.85951 -2.98359 1.22744 -1.24531 1.00294 2.96571 -1.06924 0.86116 3.10940 1.65534 -0.35879 -0.54715 0.38061 -1.57072 2.69477 0.74344 1.95661 -0.06566 -0.35666 -2.37893 2.03146 0.15560 -2.27496 2.13236 -1.11021 0.80630 3.11674 -1.24993 1.26221 -0.67437 -0.67987 -2.61645 -2.20132 -0.18398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.001685 0.000577 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.417674e-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 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 19 21 2 3 4 5 9 20 6 7 13 11 19 17 21 12 15 19 14 16 21 18 22 20 22 1.4165 1.4082 1.3921 1.4938 1.8533 1.9263 1.0343 1.0233 1.5003 1.5455 0.9657 0.9719 0.9657 0.9866 0.9661 1.768 0.966 0.9922 1.7138 0.9656 1.776 0.971 0.9845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 12 3 10 10 16 1 1 1 1 1 1 2 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 20 21 21 21 3 4 5 4 5 5 9 20 6 7 7 12 15 15 14 16 16 18 22 22 12 20 20 19 16 22 22 108.8267 110.2745 110.1656 111.2563 107.9711 108.3168 121.1748 117.2539 115.352 114.6649 109.6331 102.2311 110.3998 105.6154 110.2565 108.2099 105.7403 104.9126 101.6167 111.2099 112.602 105.0668 96.5599 160.8906 106.9534 104.9261 102.9397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 2 11 13 17 5 5 2 11 13 6 7 9 12 16 22 6 7 9 12 16 13 11 17 19 21 21 13 11 17 19 21 9 20 10 1 1 1 9 20 10 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.5624 174.6527 167.1524 177.1058 176.3698 181.8615 178.0428 184.4462 177.1074 180.5374 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 9 18 18 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 19 2 2 2 3 3 3 5 5 5 5 5 5 17 17 20 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 20 9 9 9 20 20 20 6 7 6 7 6 7 18 22 19 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 16 10 16 3 -148.3112 -26.016 93.4936 -49.1744 -170.8737 70.396 -71.3499 57.4576 169.9297 -61.2628 49.3421 178.1496 94.7992 -20.5705 -31.6208 21.7846 -90.0342 154.3679 42.5491 112.0835 -3.7755 -20.4462 -136.3053 116.3736 8.8939 -130.3574 122.163 -63.6027 46.1994 178.6011 -71.5968 72.3244 -38.6296 -38.938 -149.892 -125.8977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0205813042 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3539,-.535,-.6654;.1946,-1.0245,.6504;1.5443,-1.0495,-1.2043;-.7446,-.8731,-1.4447;.4702,.9555,-.6442;-.3968,1.4518,-.4213;1.222,1.3041,-.0576;4.5811,-.5968,.114;-1.5173,-1.3645,1.3053;-3.6933,-.0673,-.9796;2.4411,1.7599,.799;3.005,.9573,.8131;-1.6916,2.2028,-.1573;-1.6758,2.6082,.715;2.1772,1.9062,1.7125;-2.431,1.5521,-.1342;-2.438,-1.4673,1.5853;-2.6563,-2.381,1.3801;3.7429,-.6458,.5827;3.1077,-.9657,-.0725;-3.6689,.3376,-.1078;-3.2862,-.3476,.4774; 0.000000 1.412944 0.000000 1.404382 2.293974 0.000000 1.388638 2.301038 2.308268 0.000000 1.495203 2.381695 2.342530 2.336814 0.000000 2.137829 2.762295 3.261483 2.563910 1.023551 0.000000 2.122520 2.641782 2.637766 3.245243 1.015193 1.665666 0.000000 4.298949 4.439843 3.341373 5.556005 4.459146 5.409509 3.863500 0.000000 2.841319 1.864153 3.971255 2.898523 3.623989 3.488287 4.059851 6.260927 0.000000 4.086195 4.323076 5.333656 3.092011 4.300452 3.672411 5.185638 8.363158 3.411531 0.000000 3.430403 3.580778 3.565098 4.702763 2.571786 3.104457 1.558166 3.256234 5.068282 6.643307 0.000000 3.382488 3.442719 3.198490 4.744201 2.923758 3.652389 2.014285 2.321284 5.107262 7.009318 0.980952 0.000000 3.455126 3.824393 4.705862 3.466401 2.542927 1.520004 3.050714 6.874525 3.859468 3.136348 4.265004 4.954885 0.000000 3.988034 4.086419 5.237472 4.201309 3.030503 2.064998 3.270276 7.055644 4.019413 3.755061 4.204230 4.964309 0.961992 0.000000 3.865017 3.694276 4.200486 5.121490 3.061265 3.374142 2.099607 3.820899 4.951006 6.753155 0.962083 1.547442 4.307189 4.041438 0.000000 3.520399 3.761369 4.869910 3.231545 3.005478 2.056795 3.662157 7.338166 3.378356 2.220516 4.965009 5.549812 0.985229 1.551390 4.977033 0.000000 3.705340 2.828570 4.880106 3.521634 4.393032 4.088309 4.876005 7.224331 0.967839 3.180301 5.902518 6.008469 4.130841 4.236529 5.718151 3.474676 0.000000 4.080807 3.240404 5.108553 3.729357 5.000535 4.800069 5.539657 7.560867 1.528478 3.463595 6.593093 6.596681 4.930082 5.127923 6.469419 4.220515 0.961524 0.000000 3.613263 3.569111 2.861797 4.929487 3.844464 4.748152 3.250711 0.961580 5.358037 7.620550 2.743912 1.779818 6.180348 6.322052 3.200130 6.592530 6.315402 6.678094 0.000000 2.849731 3.002089 1.931892 4.090501 3.312775 4.271730 2.950968 1.530248 4.842364 6.919849 2.938189 2.119644 5.751606 6.022878 3.507146 6.084440 5.809958 6.110445 0.966962 0.000000 4.153863 4.166100 5.504866 3.435788 4.219197 3.470764 4.985659 8.305679 3.085950 0.961609 6.338536 6.765493 2.718645 3.131261 6.320611 1.734355 2.763880 3.260309 7.508536 6.900884 0.000000 3.819782 3.550177 5.162752 3.229568 4.131175 3.520522 4.830909 7.879605 2.201905 1.538524 6.111235 6.433822 3.074144 3.374426 6.037693 2.171238 1.788994 2.312162 7.036188 6.447203 0.978963 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3539,-.535,-.6654;.1946,-1.0245,.6504;1.5443,-1.0495,-1.2043;-.7446,-.8731,-1.4447;.4702,.9555,-.6442;-.3968,1.4518,-.4213;1.222,1.3041,-.0576;4.5811,-.5968,.114;-1.5173,-1.3645,1.3053;-3.6933,-.0673,-.9796;2.4411,1.7599,.799;3.005,.9573,.8131;-1.6916,2.2028,-.1573;-1.6758,2.6082,.715;2.1772,1.9062,1.7125;-2.431,1.5521,-.1342;-2.438,-1.4673,1.5853;-2.6563,-2.381,1.3801;3.7429,-.6458,.5827;3.1077,-.9657,-.0725;-3.6689,.3376,-.1078;-3.2862,-.3476,.4774; 1.1987726 0.5165874 0.4611608 -24.65681 -24.65595 -24.65204 -19.16876 -19.13671 -19.13558 -19.13442 -19.13198 -19.12561 -6.87381 -1.21384 -1.16995 -1.16810 -1.07083 -1.03206 -1.02872 -1.02236 -1.01728 -1.00842 -0.59890 -0.59067 -0.55006 -0.54781 -0.54277 -0.54061 -0.53622 -0.53089 -0.51409 -0.50484 -0.44219 -0.43404 -0.43223 -0.42325 -0.41708 -0.40621 -0.40563 -0.40463 -0.39254 -0.38732 -0.38050 -0.37411 -0.33905 -0.33672 -0.33227 -0.32970 -0.32511 -0.00521 0.01468 0.02661 0.03268 0.06882 0.07281 0.08315 0.10389 0.10476 0.12000 0.12782 0.13700 0.14408 0.14797 0.15331 0.15865 0.16324 0.17104 0.17536 0.18274 0.18758 0.19022 0.19334 0.20000 0.21439 0.21657 0.23035 0.23313 0.24334 0.24391 0.25397 0.26112 0.26390 0.27039 0.27700 0.28344 0.28475 0.29545 0.30183 0.30577 0.30752 0.32678 0.33100 0.34381 0.34908 0.36362 0.36859 0.37775 0.38876 0.41749 0.43575 0.45042 0.47360 0.48183 0.49844 0.50463 0.50573 0.51574 0.52459 0.53115 0.54802 0.55879 0.57228 0.58686 0.60179 0.61973 0.62524 0.63179 0.66205 0.66832 0.68100 0.75891 0.92697 0.93311 0.94696 0.96135 0.96550 0.96851 0.98436 0.98942 0.99931 1.00604 1.01961 1.02613 1.04048 1.07425 1.07523 1.09105 1.10179 1.10734 1.12084 1.14841 1.21620 1.23658 1.24667 1.24945 1.27840 1.28361 1.30027 1.30279 1.32386 1.32784 1.33683 1.34655 1.35935 1.37351 1.38922 1.39132 1.39913 1.40434 1.41573 1.42145 1.44342 1.46652 1.46731 1.47580 1.50240 1.51889 1.54411 1.57457 1.59091 1.60722 1.62918 1.63573 1.64252 1.65697 1.67270 1.73032 1.73921 1.75522 1.77122 1.82528 1.87953 1.96082 1.98329 2.00733 2.01809 2.02428 2.03540 2.04031 2.05420 2.10875 2.19226 2.22347 2.27426 2.28552 2.31434 2.33723 2.36684 2.38123 2.39252 2.44077 2.58915 2.59782 2.60041 2.63473 2.63983 2.68587 2.70198 2.72371 2.73366 2.77985 2.83242 2.86598 3.08077 3.08677 3.09468 3.10288 3.12120 3.13355 3.15685 3.16242 3.16874 3.20502 3.21636 3.26363 3.29678 3.30778 3.31309 3.33058 3.33754 3.45124 3.62380 3.66844 3.68739 3.70151 3.72895 3.76492 3.77232 3.79328 3.79862 3.81739 3.83027 3.83582 3.87908 3.88472 3.89270 3.90796 3.91223 3.91697 3.92954 3.95160 3.96994 4.08286 4.24168 4.25838 4.37902 4.63633 4.65355 4.96856 4.99141 4.99820 5.00166 5.01494 5.07608 5.35363 5.37506 5.38236 5.40554 5.41767 5.53619 5.62936 5.64405 5.65671 5.66612 5.68447 5.78196 6.29372 6.33258 6.34994 6.37808 6.42825 6.44837 6.51576 6.61009 6.66243 14.54170 49.86634 49.87730 49.89271 49.90611 49.92879 49.95246 66.82022 66.83116 66.84760 1-A. 1.8199 1.2103 2.5383 3.3496 -55.0518 -57.4930 -65.6229 7.2413 2.3160 7.5368 4.3374 1.8962 -6.2336 7.2413 2.3160 7.5368 104.6316 -22.6197 2.2896 -26.5953 -35.9755 -32.2375 4.0095 18.1324 27.1800 5.3127 -1692.6807 -584.9894 -376.0877 59.1258 8.6409 37.6471 31.4474 49.8988 36.2241 -414.5635 -381.5204 -147.9594 43.3023 -37.6342 15.5045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.357,-.5509,-.6829;.1683,-1.0723,.6206;1.5613,-1.0597,-1.206;-.7248,-.8795,-1.4951;.4697,.9378,-.6307;-.4082,1.4412,-.4173;1.2214,1.2884,-.0313;4.6025,-.5555,.101;-1.5303,-1.39,1.2902;-3.6901,-.0506,-.9692;2.4241,1.7584,.8178;3.0032,.9596,.8201;-1.6813,2.1976,-.1765;-1.6582,2.6239,.6901;2.157,1.8886,1.737;-2.427,1.5444,-.1354;-2.4491,-1.4524,1.6007;-2.7066,-2.3676,1.4326;3.7608,-.6181,.5703;3.1271,-.9421,-.0902;-3.6594,.3543,-.093;-3.2772,-.3381,.4932; 0.000000 1.416469 0.000000 1.408192 2.297122 0.000000 1.392059 2.304506 2.311320 0.000000 1.493845 2.386811 2.347907 2.340186 0.000000 2.150451 2.779817 3.279598 2.578227 1.034284 0.000000 2.134157 2.665836 2.647449 3.260341 1.023321 1.681716 0.000000 4.317330 4.494321 3.348394 5.570709 4.454829 5.418800 3.853477 0.000000 2.856379 1.853296 3.987224 2.944022 3.620563 3.491494 4.061046 6.302524 0.000000 4.087848 4.296307 5.352653 3.123508 4.288955 3.646957 5.176385 8.376575 3.400503 0.000000 3.443520 3.624942 3.575190 4.714158 2.567328 3.106208 1.545455 3.257780 5.076710 6.621855 0.000000 3.397524 3.493564 3.203454 4.758179 2.919553 3.660753 2.001933 2.317451 5.127798 7.001548 0.986553 0.000000 3.459057 3.840406 4.710046 3.481658 2.533824 1.500273 3.045256 6.866087 3.878795 3.117353 4.246903 4.946748 0.000000 4.003139 4.123473 5.246856 4.233166 3.019176 2.046352 3.255214 7.046460 4.060547 3.746249 4.175067 4.951319 0.966014 0.000000 3.879048 3.737377 4.208202 5.139387 3.058920 3.379635 2.088706 3.825015 4.954263 6.728439 0.966114 1.555565 4.299954 4.024020 0.000000 3.527111 3.762239 4.882049 3.259078 3.000723 2.040978 3.658886 7.340296 3.383378 2.198778 4.948530 5.544552 0.992186 1.561293 4.963606 0.000000 3.728454 2.820668 4.910697 3.589598 4.383076 4.075577 4.862911 7.264902 0.971869 3.179472 5.888151 6.012879 4.131606 4.250955 5.691794 3.463382 0.000000 4.142623 3.256190 5.185346 3.835804 5.027127 4.817885 5.562284 7.647261 1.536169 3.479081 6.612621 6.636873 4.947903 5.154203 6.470147 4.223819 0.965558 0.000000 3.627844 3.621431 2.861514 4.945181 3.833351 4.753666 3.231901 0.965696 5.395364 7.629386 2.737812 1.767959 6.172737 6.315938 3.196413 6.592707 6.349883 6.755183 0.000000 2.859726 3.045712 1.926301 4.100570 3.299696 4.276219 2.934328 1.537181 4.878250 6.931157 2.934513 2.112055 5.743362 6.018706 3.506124 6.085489 5.849234 6.195430 0.971009 0.000000 4.159186 4.146862 5.522166 3.478529 4.204687 3.443362 4.969814 8.314180 3.080505 0.965683 6.309587 6.752111 2.705108 3.125537 6.287600 1.713750 2.756415 3.262582 7.513060 6.909274 0.000000 3.825652 3.525232 5.178715 3.280399 4.114654 3.496557 4.812303 7.892496 2.189455 1.546424 6.083265 6.421428 3.070030 3.381308 6.002995 2.159087 1.775971 2.308063 7.044046 6.459149 0.984453 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3576,-.557,-.6681;.1646,-1.0594,.6421;1.5637,-1.0732,-1.1797;-.7214,-.8976,-1.4791;.4699,.9323,-.6372;-.4088,1.4386,-.4342;1.2196,1.2917,-.0405;4.6005,-.5494,.1301;-1.5362,-1.3677,1.3106;-3.6885,-.0617,-.9753;2.4193,1.7743,.8058;2.9985,.9758,.8217;-1.6828,2.1982,-.2087;-1.6627,2.6371,.6517;2.1491,1.9178,1.7221;-2.4285,1.5455,-.1605;-2.4561,-1.4257,1.6189;-2.7129,-2.3433,1.4632;3.7572,-.6053,.5974;3.1258,-.939,-.0604;-3.6609,.356,-.1051;-3.2806,-.3278,.4924; 1.1884057 0.5145441 0.4606461 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.44D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 7.16023410e-01 4.76171616e-01 9.98635045e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000164362 0.000310818 0.000090607 -0.000273455 -0.000731199 0.001383781 0.001297401 -0.000908841 -0.000718220 -0.001294069 -0.000650551 -0.001241754 0.000418420 -0.001817012 -0.002853628 -0.003274300 0.001907098 0.000897573 0.002879425 0.001398211 0.002364347 0.003684768 0.000237216 -0.001801117 0.003406129 0.000537747 -0.001076960 -0.000115507 -0.001516716 -0.003697993 -0.000893023 0.002791054 -0.003550777 0.002188741 -0.003296344 -0.000168407 0.002667426 0.001345216 -0.003532517 0.000256824 0.001765027 0.003553441 -0.001246269 0.000766352 0.003699444 -0.003052405 -0.002999412 0.000012712 -0.002385559 0.003283050 0.002012608 -0.001115434 -0.003868919 -0.000785682 -0.001006378 0.000864472 0.004173567 -0.002476060 -0.001060629 -0.002404221 -0.001546651 0.004354180 0.001253085 0.001715614 -0.002710817 0.002390113 0.004354180 0.002183203 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588610552319 -783.588611360693 -0.000000808374 -783.588611365177 -0.000000004483 -783.588611367782 -0.000000002605 -783.588611368056 -0.000000000274 -783.588611368 5 7.810556991848e+02 -3.189608239714e+03 9.597163469701e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT13552.700S Mon Nov 7 13:18:15 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.874034 -0.379476 -0.407735 -0.378792 -0.880999 0.598000 0.573905 0.325568 0.330563 0.304316 -0.726581 0.420962 -0.755251 0.324184 0.322167 0.443742 -0.678412 0.321202 -0.667189 0.333077 -0.713466 0.416179 -0.00000 -24.65639 -24.65557 -24.65143 -19.16637 -19.13765 -19.13653 -19.13533 -19.13283 -19.12653 -6.87397 -1.21223 -1.16870 -1.16691 -1.06653 -1.03097 -1.02741 -1.02094 -1.01563 -1.00670 -0.59748 -0.58684 -0.54931 -0.54711 -0.54174 -0.53950 -0.53502 -0.52930 -0.51257 -0.50347 -0.44179 -0.43344 -0.43143 -0.42319 -0.41648 -0.40568 -0.40506 -0.40400 -0.39193 -0.38671 -0.37995 -0.37266 -0.33882 -0.33650 -0.33233 -0.32956 -0.32532 -0.00545 0.01439 0.02656 0.03252 0.06827 0.07238 0.08177 0.10318 0.10437 0.12032 0.12775 0.13678 0.14312 0.14716 0.15242 0.15840 0.16257 0.17128 0.17447 0.18180 0.18744 0.18907 0.19320 0.20005 0.21406 0.21498 0.23014 0.23287 0.24147 0.24433 0.25438 0.26081 0.26421 0.27015 0.27731 0.28277 0.28497 0.29444 0.30166 0.30516 0.30750 0.32666 0.33089 0.34343 0.34860 0.36124 0.36819 0.37700 0.38595 0.41139 0.43443 0.44902 0.46846 0.48166 0.49572 0.50282 0.50749 0.51389 0.52196 0.52760 0.54369 0.55720 0.57156 0.58616 0.59794 0.61567 0.62334 0.63140 0.66160 0.67079 0.68329 0.76017 0.92643 0.93281 0.94752 0.96418 0.96542 0.97219 0.98320 0.98897 0.99856 1.00661 1.02050 1.02597 1.04190 1.07408 1.07624 1.09150 1.10211 1.10837 1.12320 1.14868 1.21890 1.23837 1.24721 1.25074 1.28026 1.28574 1.29969 1.30450 1.32539 1.32854 1.33622 1.34855 1.36073 1.37216 1.38864 1.39076 1.39810 1.40418 1.41472 1.42081 1.44616 1.46447 1.46820 1.47491 1.50079 1.51994 1.54118 1.57481 1.58945 1.60581 1.62591 1.63367 1.64313 1.65733 1.67124 1.73289 1.73725 1.75147 1.76955 1.82848 1.87881 1.95941 1.97548 1.99949 2.01093 2.01978 2.02835 2.03430 2.04892 2.10927 2.19194 2.21993 2.27158 2.28431 2.31255 2.33588 2.36643 2.38280 2.38631 2.44171 2.58742 2.59575 2.59887 2.63768 2.64088 2.68772 2.70457 2.72645 2.73608 2.78812 2.83657 2.87154 3.07595 3.08294 3.09074 3.09785 3.11581 3.12858 3.15848 3.15933 3.16573 3.20828 3.21402 3.25716 3.29078 3.30257 3.30576 3.32357 3.33025 3.45686 3.61408 3.65879 3.68724 3.70022 3.72594 3.76959 3.77340 3.79369 3.79922 3.81664 3.83164 3.83566 3.87845 3.88252 3.88821 3.90447 3.90849 3.91428 3.92559 3.94937 3.96666 4.08189 4.23634 4.25271 4.37771 4.63582 4.65324 4.96670 4.98983 4.99648 5.00004 5.01384 5.07470 5.34789 5.37126 5.37645 5.39629 5.40911 5.54005 5.61733 5.63404 5.64432 5.65429 5.67077 5.78062 6.29318 6.33014 6.35041 6.37480 6.42662 6.44626 6.51114 6.60980 6.66105 14.53508 49.86259 49.87293 49.88884 49.90301 49.92681 49.94965 66.82035 66.83149 66.84857 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 B F F F O H H H H H O H O H H H O H O H O H 0.891422 -0.387843 -0.412295 -0.384387 -0.894181 0.601568 0.579004 0.326867 0.331391 0.305994 -0.731695 0.424993 -0.761018 0.325919 0.324228 0.450310 -0.682682 0.324182 -0.667891 0.333116 -0.718222 0.421219 -0.00000 6.56699758e-01 5.04564014e-01 1.06906659e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6692 1.2825 2.7173 3.4372 -53.9806 -57.3709 -65.8890 7.7103 2.0242 6.9990 5.0996 1.7093 -6.8088 7.7103 2.0242 6.9990 103.4109 -20.7120 2.6114 -28.0572 -37.0147 -30.8217 3.7955 16.7328 28.8056 6.5655 -1672.1635 -582.3388 -384.6946 70.5794 3.7833 34.8381 29.3972 48.5766 33.7383 -411.5661 -382.8710 -147.7956 37.0548 -40.9771 19.8843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5886114 9.182E-9 2.256E-5 3.8037006,1.1163587,-4.9200593,5.7273986,1.5594729,5.2739319 C01 [X(B1F3H12O6)] 0.6604091 0.4888557 1.0740683 0.000005520 0.000075684 0.000004181 0.000030508 -0.000012699 0.000012586 -0.000015936 -0.000032327 -0.000018722 0.000006434 -0.000013507 -0.000020568 -0.000001131 -0.000021679 -0.000005217 0.000012085 -0.000015296 0.000005443 -0.000001364 0.000019511 0.000023440 -0.000004645 0.000011084 0.000008619 -0.000030972 0.000004747 -0.000004633 -0.000001410 -0.000004244 0.000012201 0.000013015 -0.000026661 0.000017391 -0.000010779 0.000036593 -0.000005780 -0.000033702 0.000031369 0.000035825 -0.000010935 -0.000009502 0.000004873 -0.000018023 0.000004641 -0.000005664 -0.000014004 -0.000024003 0.000005247 0.000019421 -0.000039267 -0.000026089 0.000007548 0.000000754 -0.000003993 -0.000012930 -0.000027834 -0.000009503 0.000043889 0.000077636 -0.000025770 0.000014688 -0.000005643 -0.000009524 0.000002725 -0.000029357 0.000005658 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.357,-.5509,-.6829;.1683,-1.0723,.6206;1.5613,-1.0597,-1.206;-.7248,-.8795,-1.4951;.4697,.9378,-.6307;-.4082,1.4412,-.4173;1.2214,1.2884,-.0313;4.6025,-.5555,.101;-1.5303,-1.39,1.2902;-3.6901,-.0506,-.9692;2.4241,1.7584,.8178;3.0032,.9596,.8201;-1.6813,2.1976,-.1765;-1.6582,2.6239,.6901;2.157,1.8886,1.737;-2.427,1.5444,-.1354;-2.4491,-1.4524,1.6007;-2.7066,-2.3676,1.4326;3.7608,-.6181,.5703;3.1271,-.9421,-.0902;-3.6594,.3543,-.093;-3.2772,-.3381,.4932; Gaussian 16 GINC-BELVIS22 LAMSABHI Optimization 6Agua-BF3 CONF102 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.357,-.5509,-.6829;.1683,-1.0723,.6206;1.5613,-1.0597,-1.206;-.7248,-.8795,-1.4951;.4697,.9378,-.6307;-.4082,1.4412,-.4173;1.2214,1.2884,-.0313;4.6025,-.5555,.101;-1.5303,-1.39,1.2902;-3.6901,-.0506,-.9692;2.4241,1.7584,.8178;3.0032,.9596,.8201;-1.6813,2.1976,-.1765;-1.6582,2.6239,.6901;2.157,1.8886,1.737;-2.427,1.5444,-.1354;-2.4491,-1.4524,1.6007;-2.7066,-2.3676,1.4326;3.7608,-.6181,.5703;3.1271,-.9421,-.0902;-3.6594,.3543,-.093;-3.2772,-.3381,.4932; Optimization 6Agua-BF3 CONF102 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF102/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 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 19 21 2 3 4 5 9 20 6 7 13 11 19 17 21 12 15 19 14 16 21 18 22 20 22 1.4165 1.4082 1.3921 1.4938 1.8533 1.9263 1.0343 1.0233 1.5003 1.5455 0.9657 0.9719 0.9657 0.9866 0.9661 1.768 0.966 0.9922 1.7138 0.9656 1.776 0.971 0.9845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 12 3 10 10 16 1 1 1 1 1 1 2 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 20 21 21 21 3 4 5 4 5 5 9 20 6 7 7 12 15 15 14 16 16 18 22 22 12 20 20 19 16 22 22 108.8267 110.2745 110.1656 111.2563 107.9711 108.3168 121.1748 117.2539 115.352 114.6649 109.6331 102.2311 110.3998 105.6154 110.2565 108.2099 105.7403 104.9126 101.6167 111.2099 112.602 105.0668 96.5599 160.8906 106.9534 104.9261 102.9397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 2 11 13 17 5 5 2 11 13 17 6 7 9 12 16 22 6 7 9 12 16 22 13 11 17 19 21 21 13 11 17 19 21 21 9 20 10 1 1 1 9 20 10 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 182.0992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.5624 174.6527 167.1524 177.1058 176.3698 181.8615 178.0428 184.4462 177.1074 180.5374 185.5135 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 9 18 18 8 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 19 19 2 2 2 3 3 3 5 5 5 5 5 5 17 17 20 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 20 20 9 9 9 20 20 20 6 7 6 7 6 7 18 22 19 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 16 10 16 3 3 -148.3112 -26.016 93.4936 -49.1744 -170.8737 70.396 -71.3499 57.4576 169.9297 -61.2628 49.3421 178.1496 94.7992 -20.5705 -31.6208 21.7846 -90.0342 154.3679 42.5491 112.0835 -3.7755 -20.4462 -136.3053 116.3736 8.8939 -130.3574 122.163 -63.6027 46.1994 178.6011 -71.5968 72.3244 -38.6296 -38.938 -149.892 -125.8977 -10.3293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00028 0.00042 0.00105 0.00254 0.00282 0.00372 0.00424 0.00528 0.00584 0.00627 0.00656 0.00806 0.00883 0.00905 0.01016 0.01038 0.01198 0.01247 0.01424 0.01471 0.01655 0.01856 0.01868 0.02086 0.02163 0.02265 0.02367 0.02504 0.02944 0.03057 0.03613 0.04429 0.05709 0.06271 0.06453 0.06679 0.06915 0.07178 0.07583 0.08065 0.09601 0.12822 0.13314 0.21904 0.24183 0.26450 0.33195 0.34699 0.38322 0.42645 0.44104 0.45141 0.49367 0.49606 0.52367 0.52393 0.52533 0.52559 0.52598 Angle between quadratic step and forces= 77.51 degrees. 1 2 3 0.00193696 0.00002239 0.00000000 0.00001839 0.00001038 0.00001038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.67674 2.66110 2.63061 2.82296 3.50222 3.64018 1.95451 1.93380 2.83511 2.92049 1.82490 1.83657 1.82488 1.86431 1.82569 3.34096 1.82550 1.87496 3.23852 1.82464 3.35610 1.83494 1.86035 1.89938 1.92465 1.92275 1.94179 1.88445 1.89049 2.11490 2.04647 2.01327 2.00128 1.91346 1.78427 1.92684 1.84334 1.92434 1.88862 1.84552 1.83107 1.77355 1.94098 1.96528 1.83376 1.68529 2.80807 1.86669 1.83131 1.79664 3.17823 3.08160 3.04826 2.91736 3.09108 3.07823 3.17408 3.10743 3.21919 3.09111 3.15097 3.23782 -2.58852 -0.45407 1.63177 -0.85826 -2.98231 1.22864 -1.24529 1.00282 2.96583 -1.06924 0.86118 3.10930 1.65456 -0.35902 -0.55189 0.38021 -1.57139 2.69423 0.74262 1.95623 -0.06589 -0.35685 -2.37898 2.03110 0.15523 -2.27517 2.13215 -1.11008 0.80633 3.11718 -1.24960 1.26230 -0.67421 -0.67960 -2.61611 -2.19733 -0.18028 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00008 0.00007 -0.00010 0.00199 -0.00035 -0.00031 0.00025 0.00161 -0.00087 -0.00002 -0.00007 -0.00003 -0.00012 -0.00001 0.00080 -0.00003 0.00004 -0.00035 -0.00004 -0.00076 -0.00006 0.00004 0.00006 0.00002 -0.00002 -0.00033 0.00014 0.00013 -0.00176 0.00096 -0.00011 0.00006 -0.00026 0.00044 -0.00070 0.00016 0.00009 -0.00049 -0.00002 0.00011 0.00003 0.00070 0.00131 0.00017 -0.00141 0.00145 0.00043 0.00004 -0.00002 0.00012 0.00024 0.00079 -0.00130 0.00009 -0.00037 -0.00015 0.00027 -0.00063 -0.00037 -0.00019 0.00076 0.00020 -0.00015 0.00000 -0.00403 -0.00388 -0.00394 -0.00010 -0.00054 -0.00025 -0.00068 -0.00001 -0.00044 0.00120 0.00027 0.03343 0.00068 0.00050 0.00027 0.00010 -0.00217 -0.00191 -0.00190 -0.00165 0.00578 0.00614 0.00496 0.00532 0.00109 0.00129 0.00128 0.00148 -0.00005 -0.00043 -0.00047 -0.00084 -0.03218 -0.03124 0.00002 0.00008 0.00007 -0.00009 0.00199 -0.00036 -0.00031 0.00026 0.00161 -0.00086 -0.00002 -0.00007 -0.00003 -0.00012 -0.00001 0.00080 -0.00003 0.00004 -0.00035 -0.00004 -0.00076 -0.00007 0.00004 0.00006 0.00002 -0.00002 -0.00032 0.00014 0.00013 -0.00176 0.00092 -0.00011 0.00007 -0.00026 0.00044 -0.00068 0.00016 0.00009 -0.00049 -0.00002 0.00011 0.00003 0.00070 0.00131 0.00020 -0.00145 0.00139 0.00043 0.00004 -0.00002 0.00012 0.00024 0.00079 -0.00132 0.00009 -0.00037 -0.00015 0.00025 -0.00063 -0.00037 -0.00019 0.00076 0.00020 -0.00016 0.00001 -0.00403 -0.00389 -0.00394 -0.00010 -0.00054 -0.00025 -0.00068 -0.00001 -0.00044 0.00120 0.00027 0.03343 0.00066 0.00049 0.00027 0.00010 -0.00217 -0.00191 -0.00190 -0.00165 0.00577 0.00612 0.00495 0.00531 0.00109 0.00129 0.00128 0.00148 -0.00005 -0.00043 -0.00047 -0.00084 -0.03219 -0.03125 2.67675 2.66117 2.63068 2.82286 3.50421 3.63982 1.95420 1.93405 2.83672 2.91962 1.82488 1.83649 1.82485 1.86420 1.82568 3.34176 1.82548 1.87500 3.23817 1.82460 3.35533 1.83487 1.86039 1.89944 1.92467 1.92273 1.94147 1.88459 1.89062 2.11314 2.04739 2.01316 2.00135 1.91319 1.78471 1.92616 1.84349 1.92443 1.88813 1.84550 1.83118 1.77357 1.94168 1.96658 1.83396 1.68384 2.80946 1.86712 1.83135 1.79662 3.17835 3.08184 3.04905 2.91604 3.09117 3.07787 3.17393 3.10768 3.21856 3.09074 3.15078 3.23858 -2.58832 -0.45422 1.63178 -0.86229 -2.98620 1.22470 -1.24540 1.00229 2.96559 -1.06992 0.86117 3.10885 1.65576 -0.35875 -0.51846 0.38088 -1.57090 2.69450 0.74272 1.95406 -0.06781 -0.35876 -2.38062 2.03687 0.16135 -2.27021 2.13746 -1.10899 0.80762 3.11846 -1.24812 1.26225 -0.67464 -0.68006 -2.61695 -2.22951 -0.21153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.010101 0.001937 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.243993e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 665.2573569597 22 22 22 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) -0.0205013832 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.416469 0.000000 1.408192 2.297122 0.000000 1.392059 2.304506 2.311320 0.000000 1.493845 2.386811 2.347907 2.340186 0.000000 2.150451 2.779817 3.279598 2.578227 1.034284 0.000000 2.134157 2.665836 2.647449 3.260341 1.023321 1.681716 0.000000 4.317330 4.494321 3.348394 5.570709 4.454829 5.418800 3.853477 0.000000 2.856379 1.853296 3.987224 2.944022 3.620563 3.491494 4.061046 6.302524 0.000000 4.087848 4.296307 5.352653 3.123508 4.288955 3.646957 5.176385 8.376575 3.400503 0.000000 3.443520 3.624942 3.575190 4.714158 2.567328 3.106208 1.545455 3.257780 5.076710 6.621855 0.000000 3.397524 3.493564 3.203454 4.758179 2.919553 3.660753 2.001933 2.317451 5.127798 7.001548 0.986553 0.000000 3.459057 3.840406 4.710046 3.481658 2.533824 1.500273 3.045256 6.866087 3.878795 3.117353 4.246903 4.946748 0.000000 4.003139 4.123473 5.246856 4.233166 3.019176 2.046352 3.255214 7.046460 4.060547 3.746249 4.175067 4.951319 0.966014 0.000000 3.879048 3.737377 4.208202 5.139387 3.058920 3.379635 2.088706 3.825015 4.954263 6.728439 0.966114 1.555565 4.299954 4.024020 0.000000 3.527111 3.762239 4.882049 3.259078 3.000723 2.040978 3.658886 7.340296 3.383378 2.198778 4.948530 5.544552 0.992186 1.561293 4.963606 0.000000 3.728454 2.820668 4.910697 3.589598 4.383076 4.075577 4.862911 7.264902 0.971869 3.179472 5.888151 6.012879 4.131606 4.250955 5.691794 3.463382 0.000000 4.142623 3.256190 5.185346 3.835804 5.027127 4.817885 5.562284 7.647261 1.536169 3.479081 6.612621 6.636873 4.947903 5.154203 6.470147 4.223819 0.965558 0.000000 3.627844 3.621431 2.861514 4.945181 3.833351 4.753666 3.231901 0.965696 5.395364 7.629386 2.737812 1.767959 6.172737 6.315938 3.196413 6.592707 6.349883 6.755183 0.000000 2.859726 3.045712 1.926301 4.100570 3.299696 4.276219 2.934328 1.537181 4.878250 6.931157 2.934513 2.112055 5.743362 6.018706 3.506124 6.085489 5.849234 6.195430 0.971009 0.000000 4.159186 4.146862 5.522166 3.478529 4.204687 3.443362 4.969814 8.314180 3.080505 0.965683 6.309587 6.752111 2.705108 3.125537 6.287600 1.713750 2.756415 3.262582 7.513060 6.909274 0.000000 3.825652 3.525232 5.178715 3.280399 4.114654 3.496557 4.812303 7.892496 2.189455 1.546424 6.083265 6.421428 3.070030 3.381308 6.002995 2.159087 1.775971 2.308063 7.044046 6.459149 0.984453 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3576,-.557,-.6681;.1646,-1.0594,.6421;1.5637,-1.0732,-1.1797;-.7214,-.8976,-1.4791;.4699,.9323,-.6372;-.4088,1.4386,-.4342;1.2196,1.2917,-.0405;4.6005,-.5494,.1301;-1.5362,-1.3677,1.3106;-3.6885,-.0617,-.9753;2.4193,1.7743,.8058;2.9985,.9758,.8217;-1.6828,2.1982,-.2087;-1.6627,2.6371,.6517;2.1491,1.9178,1.7221;-2.4285,1.5455,-.1605;-2.4561,-1.4257,1.6189;-2.7129,-2.3433,1.4632;3.7572,-.6053,.5974;3.1258,-.939,-.0604;-3.6609,.356,-.1051;-3.2806,-.3278,.4924; 1.1884057 0.5145441 0.4606461 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= 292 RedAO= T EigKep= 2.44D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588611368056 -783.588611368 1 7.810557422100e+02 -3.189608250796e+03 9.597163150268e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.13D+01 1.15D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.00D+00 1.60D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.39D-02 2.46D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 8.08D-05 1.16D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.64D-07 3.87D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.11D-10 1.30D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.14D-13 5.20D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 2.48D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.304 -0.590 80.260 2.049 1.173 76.709 80.841 -0.277 74.977 1.622 1.954 73.980 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6992.700S Mon Nov 7 13:32:57 2022 -24.65639 -24.65557 -24.65144 -19.16636 -19.13765 -19.13653 -19.13533 -19.13283 -19.12653 -6.87397 -1.21223 -1.16870 -1.16692 -1.06653 -1.03097 -1.02741 -1.02094 -1.01563 -1.00670 -0.59748 -0.58684 -0.54931 -0.54711 -0.54174 -0.53950 -0.53502 -0.52930 -0.51257 -0.50347 -0.44179 -0.43344 -0.43143 -0.42319 -0.41648 -0.40568 -0.40506 -0.40400 -0.39193 -0.38671 -0.37995 -0.37266 -0.33882 -0.33650 -0.33233 -0.32956 -0.32532 -0.00545 0.01439 0.02656 0.03252 0.06827 0.07238 0.08177 0.10318 0.10437 0.12032 0.12775 0.13678 0.14312 0.14716 0.15242 0.15840 0.16257 0.17128 0.17447 0.18180 0.18744 0.18907 0.19320 0.20005 0.21406 0.21498 0.23014 0.23287 0.24147 0.24433 0.25438 0.26081 0.26421 0.27015 0.27731 0.28277 0.28497 0.29444 0.30166 0.30516 0.30750 0.32666 0.33089 0.34343 0.34860 0.36124 0.36819 0.37700 0.38595 0.41139 0.43443 0.44902 0.46846 0.48166 0.49572 0.50282 0.50749 0.51389 0.52196 0.52760 0.54369 0.55720 0.57156 0.58616 0.59794 0.61567 0.62334 0.63140 0.66160 0.67079 0.68329 0.76017 0.92643 0.93281 0.94752 0.96418 0.96542 0.97219 0.98320 0.98897 0.99856 1.00661 1.02050 1.02597 1.04190 1.07408 1.07624 1.09150 1.10211 1.10837 1.12320 1.14868 1.21890 1.23837 1.24721 1.25074 1.28026 1.28574 1.29969 1.30450 1.32539 1.32854 1.33622 1.34854 1.36073 1.37216 1.38864 1.39076 1.39810 1.40418 1.41472 1.42081 1.44616 1.46447 1.46820 1.47491 1.50079 1.51994 1.54118 1.57481 1.58945 1.60581 1.62591 1.63367 1.64313 1.65733 1.67124 1.73289 1.73725 1.75147 1.76955 1.82848 1.87881 1.95941 1.97548 1.99949 2.01093 2.01978 2.02835 2.03430 2.04892 2.10927 2.19194 2.21993 2.27158 2.28431 2.31255 2.33588 2.36643 2.38280 2.38631 2.44171 2.58742 2.59575 2.59887 2.63768 2.64088 2.68772 2.70457 2.72645 2.73608 2.78812 2.83657 2.87154 3.07595 3.08294 3.09074 3.09785 3.11581 3.12858 3.15848 3.15933 3.16573 3.20828 3.21402 3.25716 3.29078 3.30257 3.30576 3.32357 3.33025 3.45686 3.61408 3.65879 3.68724 3.70022 3.72594 3.76959 3.77340 3.79369 3.79922 3.81664 3.83164 3.83566 3.87845 3.88252 3.88821 3.90447 3.90849 3.91428 3.92559 3.94937 3.96666 4.08189 4.23634 4.25271 4.37771 4.63582 4.65324 4.96670 4.98983 4.99648 5.00003 5.01384 5.07470 5.34789 5.37126 5.37645 5.39629 5.40911 5.54005 5.61733 5.63404 5.64432 5.65429 5.67077 5.78062 6.29318 6.33014 6.35041 6.37479 6.42662 6.44626 6.51113 6.60980 6.66104 14.53508 49.86259 49.87293 49.88884 49.90301 49.92680 49.94965 66.82035 66.83149 66.84857 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 B F F F O H H H H H O H O H H H O H O H O H 0.891424 -0.387844 -0.412295 -0.384388 -0.894180 0.601568 0.579004 0.326867 0.331390 0.305994 -0.731695 0.424993 -0.761018 0.325919 0.324228 0.450310 -0.682681 0.324182 -0.667891 0.333116 -0.718223 0.421220 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.891424 -0.387844 -0.412295 -0.384388 0.286392 0.017526 0.015211 -0.027109 -0.007907 0.008991 -0.00000 6.56701436e-01 5.04564204e-01 1.06906721e+00 8.63044957e+01 -5.89743636e-01 8.02601066e+01 2.04857903e+00 1.17335667e+00 7.67090901e+01 -18.9040 -0.0001 0.0006 0.0010 9.5542 14.4920 23.0172 31.4920 36.3719 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 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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) 0 1-A -783.5886114 7.293E-9 2.259E-5 0.1590733 0.1783298 -783.4102816 -783.4093374 -783.4781061 3.8036985,1.1163573,-4.9200558,5.7274017,1.5594681,5.2739303 C01 [X(B1F3H12O6)] 0.6604108 0.4888559 1.0740689 2.2992313 0.0221658 0.0332037 -0.0001501 2.4348681 0.0359771 -0.1055509 -0.0201398 2.2850107 -0.7583833 -0.0889725 0.1698767 -0.0970419 -0.757126 0.2577574 0.2041522 0.2999593 -1.181894 -1.2426525 0.2184255 0.1531871 0.24621 -0.707837 -0.1088967 0.1754954 -0.0975012 -0.7078848 -1.0042751 -0.1521915 -0.3345436 -0.1389402 -0.6574094 -0.1225452 -0.2969466 -0.1086295 -0.8295901 -1.5682481 0.1007112 -0.1714605 0.0817964 -1.5071617 -0.2025083 -0.175737 -0.2028676 -0.8826847 1.3900332 -0.6294647 -0.1999062 -0.6203175 0.7064206 0.0810867 -0.2239664 0.0920067 0.4352417 1.1542786 0.3530461 0.5230164 0.3531793 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0.0206062 0.0027212 0.3114905 -0.0381319 0.0109969 -0.0512969 0.4216125 -0.8964941 0.1225811 -0.0791438 0.1292358 -1.0496641 0.0155611 -0.0934082 -0.0016269 -0.6510417 0.6046387 0.0167994 0.1324423 0.0166906 0.4314259 -0.0176638 0.1382174 -0.0298748 0.3858872 -1.0827239 -0.1319921 -0.0980692 -0.1411032 -0.9842645 0.2313184 -0.1020479 0.205542 -0.8659465 0.5383187 -0.1683902 0.1672458 -0.1605103 0.6296529 -0.2792186 0.1711063 -0.30966 0.6446754 86.3180193|-0.6162205|80.2253769|2.0075447|1.2263432|76.7302962 0.000005924 0.000076004 0.000004259 0.000030492 -0.000012745 0.000012638 -0.000016008 -0.000032321 -0.000018704 0.000006193 -0.000013576 -0.000020725 -0.000001214 -0.000021767 -0.000005085 0.000012275 -0.000015386 0.000005407 -0.000001518 0.000019433 0.000023317 -0.000004642 0.000011077 0.000008620 -0.000031088 0.000004723 -0.000004588 -0.000001388 -0.000004291 0.000012045 0.000013036 -0.000026579 0.000017369 -0.000010738 0.000036518 -0.000005789 -0.000033747 0.000031403 0.000035738 -0.000010928 -0.000009468 0.000004950 -0.000018042 0.000004640 -0.000005614 -0.000014012 -0.000024064 0.000005251 0.000019487 -0.000039264 -0.000026161 0.000007568 0.000000791 -0.000003981 -0.000012964 -0.000027817 -0.000009523 0.000043918 0.000077639 -0.000025746 0.000014535 -0.000005437 -0.000009477 0.000002862 -0.000029513 0.000005800 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.357,-.5509,-.6829;.1683,-1.0723,.6206;1.5613,-1.0597,-1.206;-.7248,-.8795,-1.4951;.4697,.9378,-.6307;-.4082,1.4412,-.4173;1.2214,1.2884,-.0313;4.6025,-.5555,.101;-1.5303,-1.39,1.2902;-3.6901,-.0506,-.9692;2.4241,1.7584,.8178;3.0032,.9596,.8201;-1.6813,2.1976,-.1765;-1.6582,2.6239,.6901;2.157,1.8886,1.737;-2.427,1.5444,-.1354;-2.4491,-1.4524,1.6007;-2.7066,-2.3676,1.4326;3.7608,-.6181,.5703;3.1271,-.9421,-.0902;-3.6594,.3543,-.093;-3.2772,-.3381,.4932; Gaussian 16 7-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.357,-.5509,-.6829;.1683,-1.0723,.6206;1.5613,-1.0597,-1.206;-.7248,-.8795,-1.4951;.4697,.9378,-.6307;-.4082,1.4412,-.4173;1.2214,1.2884,-.0313;4.6025,-.5555,.101;-1.5303,-1.39,1.2902;-3.6901,-.0506,-.9692;2.4241,1.7584,.8178;3.0032,.9596,.8201;-1.6813,2.1976,-.1765;-1.6582,2.6239,.6901;2.157,1.8886,1.737;-2.427,1.5444,-.1354;-2.4491,-1.4524,1.6007;-2.7066,-2.3676,1.4326;3.7608,-.6181,.5703;3.1271,-.9421,-.0902;-3.6594,.3543,-.093;-3.2772,-.3381,.4932; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF102 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 665.2573569597 22 22 22 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) -0.0205013832 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416469 0.000000 1.408192 2.297122 0.000000 1.392059 2.304506 2.311320 0.000000 1.493845 2.386811 2.347907 2.340186 0.000000 2.150451 2.779817 3.279598 2.578227 1.034284 0.000000 2.134157 2.665836 2.647449 3.260341 1.023321 1.681716 0.000000 4.317330 4.494321 3.348394 5.570709 4.454829 5.418800 3.853477 0.000000 2.856379 1.853296 3.987224 2.944022 3.620563 3.491494 4.061046 6.302524 0.000000 4.087848 4.296307 5.352653 3.123508 4.288955 3.646957 5.176385 8.376575 3.400503 0.000000 3.443520 3.624942 3.575190 4.714158 2.567328 3.106208 1.545455 3.257780 5.076710 6.621855 0.000000 3.397524 3.493564 3.203454 4.758179 2.919553 3.660753 2.001933 2.317451 5.127798 7.001548 0.986553 0.000000 3.459057 3.840406 4.710046 3.481658 2.533824 1.500273 3.045256 6.866087 3.878795 3.117353 4.246903 4.946748 0.000000 4.003139 4.123473 5.246856 4.233166 3.019176 2.046352 3.255214 7.046460 4.060547 3.746249 4.175067 4.951319 0.966014 0.000000 3.879048 3.737377 4.208202 5.139387 3.058920 3.379635 2.088706 3.825015 4.954263 6.728439 0.966114 1.555565 4.299954 4.024020 0.000000 3.527111 3.762239 4.882049 3.259078 3.000723 2.040978 3.658886 7.340296 3.383378 2.198778 4.948530 5.544552 0.992186 1.561293 4.963606 0.000000 3.728454 2.820668 4.910697 3.589598 4.383076 4.075577 4.862911 7.264902 0.971869 3.179472 5.888151 6.012879 4.131606 4.250955 5.691794 3.463382 0.000000 4.142623 3.256190 5.185346 3.835804 5.027127 4.817885 5.562284 7.647261 1.536169 3.479081 6.612621 6.636873 4.947903 5.154203 6.470147 4.223819 0.965558 0.000000 3.627844 3.621431 2.861514 4.945181 3.833351 4.753666 3.231901 0.965696 5.395364 7.629386 2.737812 1.767959 6.172737 6.315938 3.196413 6.592707 6.349883 6.755183 0.000000 2.859726 3.045712 1.926301 4.100570 3.299696 4.276219 2.934328 1.537181 4.878250 6.931157 2.934513 2.112055 5.743362 6.018706 3.506124 6.085489 5.849234 6.195430 0.971009 0.000000 4.159186 4.146862 5.522166 3.478529 4.204687 3.443362 4.969814 8.314180 3.080505 0.965683 6.309587 6.752111 2.705108 3.125537 6.287600 1.713750 2.756415 3.262582 7.513060 6.909274 0.000000 3.825652 3.525232 5.178715 3.280399 4.114654 3.496557 4.812303 7.892496 2.189455 1.546424 6.083265 6.421428 3.070030 3.381308 6.002995 2.159087 1.775971 2.308063 7.044046 6.459149 0.984453 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3576,-.557,-.6681;.1646,-1.0594,.6421;1.5637,-1.0732,-1.1797;-.7214,-.8976,-1.4791;.4699,.9323,-.6372;-.4088,1.4386,-.4342;1.2196,1.2917,-.0405;4.6005,-.5494,.1301;-1.5362,-1.3677,1.3106;-3.6885,-.0617,-.9753;2.4193,1.7743,.8058;2.9985,.9758,.8217;-1.6828,2.1982,-.2087;-1.6627,2.6371,.6517;2.1491,1.9178,1.7221;-2.4285,1.5455,-.1605;-2.4561,-1.4257,1.6189;-2.7129,-2.3433,1.4632;3.7572,-.6053,.5974;3.1258,-.939,-.0604;-3.6609,.356,-.1051;-3.2806,-.3278,.4924; 1.1884057 0.5145441 0.4606461 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= 292 RedAO= T EigKep= 2.44D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588611368054 -783.588611368041 0.000000000014 -783.588611368 2 7.810557152626e+02 -3.189608207076e+03 9.597162982543e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT261.800S Mon Nov 7 13:33:32 2022 -24.65639 -24.65557 -24.65143 -19.16636 -19.13765 -19.13653 -19.13533 -19.13283 -19.12653 -6.87397 -1.21223 -1.16870 -1.16691 -1.06653 -1.03097 -1.02741 -1.02094 -1.01563 -1.00670 -0.59748 -0.58684 -0.54931 -0.54711 -0.54174 -0.53950 -0.53502 -0.52930 -0.51257 -0.50347 -0.44179 -0.43344 -0.43143 -0.42319 -0.41648 -0.40568 -0.40506 -0.40400 -0.39193 -0.38671 -0.37995 -0.37266 -0.33882 -0.33650 -0.33233 -0.32956 -0.32532 -0.00545 0.01439 0.02656 0.03252 0.06827 0.07238 0.08177 0.10318 0.10437 0.12032 0.12775 0.13678 0.14312 0.14716 0.15242 0.15840 0.16257 0.17128 0.17447 0.18180 0.18744 0.18907 0.19320 0.20005 0.21406 0.21498 0.23014 0.23287 0.24147 0.24433 0.25438 0.26081 0.26421 0.27015 0.27731 0.28277 0.28497 0.29444 0.30166 0.30516 0.30750 0.32666 0.33089 0.34343 0.34860 0.36124 0.36819 0.37700 0.38595 0.41139 0.43443 0.44902 0.46846 0.48166 0.49572 0.50282 0.50749 0.51389 0.52196 0.52760 0.54369 0.55720 0.57156 0.58616 0.59794 0.61567 0.62334 0.63140 0.66160 0.67080 0.68329 0.76017 0.92643 0.93281 0.94752 0.96418 0.96542 0.97219 0.98320 0.98897 0.99856 1.00661 1.02050 1.02597 1.04190 1.07408 1.07624 1.09150 1.10211 1.10837 1.12320 1.14868 1.21890 1.23837 1.24721 1.25074 1.28026 1.28574 1.29969 1.30450 1.32539 1.32854 1.33622 1.34854 1.36073 1.37216 1.38864 1.39076 1.39810 1.40418 1.41472 1.42081 1.44616 1.46447 1.46820 1.47491 1.50079 1.51994 1.54118 1.57481 1.58945 1.60581 1.62591 1.63367 1.64313 1.65733 1.67124 1.73289 1.73725 1.75147 1.76955 1.82848 1.87881 1.95941 1.97548 1.99949 2.01093 2.01978 2.02835 2.03430 2.04892 2.10927 2.19194 2.21993 2.27158 2.28431 2.31255 2.33588 2.36643 2.38280 2.38631 2.44171 2.58742 2.59575 2.59887 2.63768 2.64088 2.68772 2.70457 2.72645 2.73608 2.78812 2.83657 2.87154 3.07595 3.08294 3.09074 3.09785 3.11581 3.12858 3.15848 3.15933 3.16573 3.20828 3.21402 3.25716 3.29078 3.30257 3.30576 3.32357 3.33025 3.45686 3.61408 3.65879 3.68724 3.70022 3.72594 3.76959 3.77340 3.79369 3.79922 3.81664 3.83164 3.83566 3.87845 3.88252 3.88821 3.90447 3.90849 3.91428 3.92559 3.94937 3.96666 4.08189 4.23634 4.25271 4.37771 4.63582 4.65324 4.96670 4.98983 4.99648 5.00004 5.01384 5.07470 5.34789 5.37126 5.37645 5.39629 5.40911 5.54005 5.61733 5.63404 5.64432 5.65429 5.67077 5.78062 6.29318 6.33014 6.35041 6.37479 6.42662 6.44626 6.51113 6.60980 6.66104 14.53508 49.86259 49.87293 49.88884 49.90301 49.92681 49.94965 66.82035 66.83149 66.84857 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 B F F F O H H H H H O H O H H H O H O H O H 0.891423 -0.387844 -0.412295 -0.384387 -0.894180 0.601568 0.579004 0.326867 0.331390 0.305994 -0.731695 0.424993 -0.761018 0.325919 0.324228 0.450310 -0.682682 0.324182 -0.667891 0.333116 -0.718222 0.421219 -0.00000 1.6692 1.2825 2.7173 3.4372 -53.9806 -57.3709 -65.8890 7.7103 2.0242 6.9990 5.0996 1.7093 -6.8088 7.7103 2.0242 6.9990 103.4109 -20.7120 2.6114 -28.0572 -37.0147 -30.8217 3.7955 16.7329 28.8056 6.5655 -1672.1634 -582.3388 -384.6946 70.5794 3.7833 34.8381 29.3972 48.5766 33.7383 -411.5660 -382.8710 -147.7956 37.0548 -40.9771 19.8843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 LAMSABHI 07-Nov-2022 0 Wavefunction 6Agua-BF3 CONF102 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5886114 RMSD=6.879e-09 Dipole=0.6604097,0.4888558,1.0740685 Quadrupole=3.8036996,1.116358,-4.9200576,5.7274001,1.5594708,5.2739314 PG=C01 [X(B1F3H12O6)] 0 0.3569577047 -0.5508803636 -0.6828725433 0 0.1683459066 -1.0722972292 0.6205594292 0 1.5612792872 -1.0597434529 -1.2060085644 0 -0.7247982901 -0.8794794309 -1.4950641958 0 0.4697077816 0.9377891437 -0.6306801131 0 -0.4082476874 1.44120279 -0.417341919 0 1.2214191553 1.288369206 -0.0313393097 0 4.6025238156 -0.5555114086 0.101020826 0 -1.530273998 -1.3900171003 1.2902230076 0 -3.69005185 -0.0506256873 -0.9691595391 0 2.4241424961 1.7583731899 0.8177679908 0 3.0032005969 0.959641087 0.8200883487 0 -1.6813064114 2.1975978479 -0.1764933788 0 -1.6582282193 2.6238935577 0.6900638625 0 2.1569899202 1.8885749873 1.7370360087 0 -2.4270152693 1.5444068206 -0.1353509741 0 -2.4491004147 -1.4523632445 1.6007072944 0 -2.7066321872 -2.367630848 1.4325853449 0 3.7608299223 -0.6181016353 0.5702782184 0 3.1271009322 -0.9421440711 -0.0902083372 0 -3.6594444224 0.3543366091 -0.093024262 0 -3.277225769 -0.3380857675 0.4931568053 Gaussian 16 7-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.357,-.5509,-.6829;.1683,-1.0723,.6206;1.5613,-1.0597,-1.206;-.7248,-.8795,-1.4951;.4697,.9378,-.6307;-.4082,1.4412,-.4173;1.2214,1.2884,-.0313;4.6025,-.5555,.101;-1.5303,-1.39,1.2902;-3.6901,-.0506,-.9692;2.4241,1.7584,.8178;3.0032,.9596,.8201;-1.6813,2.1976,-.1765;-1.6582,2.6239,.6901;2.157,1.8886,1.737;-2.427,1.5444,-.1354;-2.4491,-1.4524,1.6007;-2.7066,-2.3676,1.4326;3.7608,-.6181,.5703;3.1271,-.9421,-.0902;-3.6594,.3543,-.093;-3.2772,-.3381,.4932; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF102 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 665.2573569597 22 22 22 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) -0.0205013832 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416469 0.000000 1.408192 2.297122 0.000000 1.392059 2.304506 2.311320 0.000000 1.493845 2.386811 2.347907 2.340186 0.000000 2.150451 2.779817 3.279598 2.578227 1.034284 0.000000 2.134157 2.665836 2.647449 3.260341 1.023321 1.681716 0.000000 4.317330 4.494321 3.348394 5.570709 4.454829 5.418800 3.853477 0.000000 2.856379 1.853296 3.987224 2.944022 3.620563 3.491494 4.061046 6.302524 0.000000 4.087848 4.296307 5.352653 3.123508 4.288955 3.646957 5.176385 8.376575 3.400503 0.000000 3.443520 3.624942 3.575190 4.714158 2.567328 3.106208 1.545455 3.257780 5.076710 6.621855 0.000000 3.397524 3.493564 3.203454 4.758179 2.919553 3.660753 2.001933 2.317451 5.127798 7.001548 0.986553 0.000000 3.459057 3.840406 4.710046 3.481658 2.533824 1.500273 3.045256 6.866087 3.878795 3.117353 4.246903 4.946748 0.000000 4.003139 4.123473 5.246856 4.233166 3.019176 2.046352 3.255214 7.046460 4.060547 3.746249 4.175067 4.951319 0.966014 0.000000 3.879048 3.737377 4.208202 5.139387 3.058920 3.379635 2.088706 3.825015 4.954263 6.728439 0.966114 1.555565 4.299954 4.024020 0.000000 3.527111 3.762239 4.882049 3.259078 3.000723 2.040978 3.658886 7.340296 3.383378 2.198778 4.948530 5.544552 0.992186 1.561293 4.963606 0.000000 3.728454 2.820668 4.910697 3.589598 4.383076 4.075577 4.862911 7.264902 0.971869 3.179472 5.888151 6.012879 4.131606 4.250955 5.691794 3.463382 0.000000 4.142623 3.256190 5.185346 3.835804 5.027127 4.817885 5.562284 7.647261 1.536169 3.479081 6.612621 6.636873 4.947903 5.154203 6.470147 4.223819 0.965558 0.000000 3.627844 3.621431 2.861514 4.945181 3.833351 4.753666 3.231901 0.965696 5.395364 7.629386 2.737812 1.767959 6.172737 6.315938 3.196413 6.592707 6.349883 6.755183 0.000000 2.859726 3.045712 1.926301 4.100570 3.299696 4.276219 2.934328 1.537181 4.878250 6.931157 2.934513 2.112055 5.743362 6.018706 3.506124 6.085489 5.849234 6.195430 0.971009 0.000000 4.159186 4.146862 5.522166 3.478529 4.204687 3.443362 4.969814 8.314180 3.080505 0.965683 6.309587 6.752111 2.705108 3.125537 6.287600 1.713750 2.756415 3.262582 7.513060 6.909274 0.000000 3.825652 3.525232 5.178715 3.280399 4.114654 3.496557 4.812303 7.892496 2.189455 1.546424 6.083265 6.421428 3.070030 3.381308 6.002995 2.159087 1.775971 2.308063 7.044046 6.459149 0.984453 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3576,-.557,-.6681;.1646,-1.0594,.6421;1.5637,-1.0732,-1.1797;-.7214,-.8976,-1.4791;.4699,.9323,-.6372;-.4088,1.4386,-.4342;1.2196,1.2917,-.0405;4.6005,-.5494,.1301;-1.5362,-1.3677,1.3106;-3.6885,-.0617,-.9753;2.4193,1.7743,.8058;2.9985,.9758,.8217;-1.6828,2.1982,-.2087;-1.6627,2.6371,.6517;2.1491,1.9178,1.7221;-2.4285,1.5455,-.1605;-2.4561,-1.4257,1.6189;-2.7129,-2.3433,1.4632;3.7572,-.6053,.5974;3.1258,-.939,-.0604;-3.6609,.356,-.1051;-3.2806,-.3278,.4924; 1.1884057 0.5145441 0.4606461 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= 292 RedAO= T EigKep= 2.44D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588611368054 -783.588611368050 0.000000000003 -783.588611368 2 7.810557152626e+02 -3.189608207076e+03 9.597162982543e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 7.8578 157.79 0.0462 0.000 46 47 0.63880 46 48 -0.25913 -783.299842880 2 Singlet-A 7.9332 156.28 0.0675 0.000 45 47 0.64169 45 48 -0.22828 3 Singlet-A 8.0327 154.35 0.0765 0.000 44 47 0.61146 44 48 0.33157 4 Singlet-A 8.1415 152.29 0.1051 0.000 42 48 0.15577 43 47 0.65704 43 49 0.13378 5 Singlet-A 8.2045 151.12 0.0172 0.000 42 47 0.65736 42 49 0.11365 43 48 0.16299 6 Singlet-A 8.5979 144.20 0.0068 0.000 46 47 0.27689 46 48 0.62645 46 51 0.10539 7 Singlet-A 8.7028 142.46 0.0116 0.000 44 47 -0.33943 44 48 0.58272 44 51 -0.11933 8 Singlet-A 8.7140 142.28 0.0205 0.000 45 47 0.25996 45 48 0.61606 45 49 0.11852 9 Singlet-A 8.8695 139.79 0.0078 0.000 41 47 0.19095 42 47 -0.19326 42 48 0.14977 43 48 0.59566 46 49 0.14097 10 Singlet-A 8.9222 138.96 0.0037 0.000 42 48 -0.42455 43 47 0.15252 46 49 0.49169 46 50 -0.11894 11 Singlet-A 8.9506 138.52 0.0035 0.000 42 48 0.48776 43 48 -0.24133 46 49 0.37901 46 50 -0.15266 12 Singlet-A 9.0092 137.62 0.0118 0.000 45 48 -0.17430 45 49 0.54371 45 50 -0.30379 46 49 -0.15464 46 50 -0.13833 13 Singlet-A 9.0816 136.52 0.0031 0.000 45 49 0.21440 46 49 0.15468 46 50 0.62462 14 Singlet-A 9.1012 136.23 0.0094 0.000 41 47 0.17009 42 49 0.15168 43 48 -0.11902 43 49 0.18649 44 49 0.58404 15 Singlet-A 9.1186 135.97 0.0168 0.000 41 47 0.48222 42 49 0.24689 43 48 -0.16192 43 49 -0.35458 46 49 -0.12210 16 Singlet-A 9.1500 135.50 0.0125 0.000 41 47 0.26235 43 49 0.46426 44 49 -0.29931 45 49 -0.14395 45 50 -0.22044 17 Singlet-A 9.1750 135.13 0.0076 0.000 41 47 0.11982 43 49 0.23098 45 49 0.31851 45 50 0.53693 18 Singlet-A 9.2223 134.44 0.0049 0.000 41 47 -0.32435 42 47 -0.11858 42 49 0.58557 19 Singlet-A 9.3296 132.89 0.0056 0.000 40 47 0.55769 44 50 0.40791 20 Singlet-A 9.3349 132.82 0.0056 0.000 40 47 -0.39724 43 50 0.14489 44 49 -0.10370 44 50 0.54100 PT6343.500S Mon Nov 7 13:47:16 2022 -24.65639 -24.65557 -24.65143 -19.16636 -19.13765 -19.13653 -19.13533 -19.13283 -19.12653 -6.87397 -1.21223 -1.16870 -1.16691 -1.06653 -1.03097 -1.02741 -1.02094 -1.01563 -1.00670 -0.59748 -0.58684 -0.54931 -0.54711 -0.54174 -0.53950 -0.53502 -0.52930 -0.51257 -0.50347 -0.44179 -0.43344 -0.43143 -0.42319 -0.41648 -0.40568 -0.40506 -0.40400 -0.39193 -0.38671 -0.37995 -0.37266 -0.33882 -0.33650 -0.33233 -0.32956 -0.32532 -0.00545 0.01439 0.02656 0.03252 0.06827 0.07238 0.08177 0.10318 0.10437 0.12032 0.12775 0.13678 0.14312 0.14716 0.15242 0.15840 0.16257 0.17128 0.17447 0.18180 0.18744 0.18907 0.19320 0.20005 0.21406 0.21498 0.23014 0.23287 0.24147 0.24433 0.25438 0.26081 0.26421 0.27015 0.27731 0.28277 0.28497 0.29444 0.30166 0.30516 0.30750 0.32666 0.33089 0.34343 0.34860 0.36124 0.36819 0.37700 0.38595 0.41139 0.43443 0.44902 0.46846 0.48166 0.49572 0.50282 0.50749 0.51389 0.52196 0.52760 0.54369 0.55720 0.57156 0.58616 0.59794 0.61567 0.62334 0.63140 0.66160 0.67080 0.68329 0.76017 0.92643 0.93281 0.94752 0.96418 0.96542 0.97219 0.98320 0.98897 0.99856 1.00661 1.02050 1.02597 1.04190 1.07408 1.07624 1.09150 1.10211 1.10837 1.12320 1.14868 1.21890 1.23837 1.24721 1.25074 1.28026 1.28574 1.29969 1.30450 1.32539 1.32854 1.33622 1.34854 1.36073 1.37216 1.38864 1.39076 1.39810 1.40418 1.41472 1.42081 1.44616 1.46447 1.46820 1.47491 1.50079 1.51994 1.54118 1.57481 1.58945 1.60581 1.62591 1.63367 1.64313 1.65733 1.67124 1.73289 1.73725 1.75147 1.76955 1.82848 1.87881 1.95941 1.97548 1.99949 2.01093 2.01978 2.02835 2.03430 2.04892 2.10927 2.19194 2.21993 2.27158 2.28431 2.31255 2.33588 2.36643 2.38280 2.38631 2.44171 2.58742 2.59575 2.59887 2.63768 2.64088 2.68772 2.70457 2.72645 2.73608 2.78812 2.83657 2.87154 3.07595 3.08294 3.09074 3.09785 3.11581 3.12858 3.15848 3.15933 3.16573 3.20828 3.21402 3.25716 3.29078 3.30257 3.30576 3.32357 3.33025 3.45686 3.61408 3.65879 3.68724 3.70022 3.72594 3.76959 3.77340 3.79369 3.79922 3.81664 3.83164 3.83566 3.87845 3.88252 3.88821 3.90447 3.90849 3.91428 3.92559 3.94937 3.96666 4.08189 4.23634 4.25271 4.37771 4.63582 4.65324 4.96670 4.98983 4.99648 5.00004 5.01384 5.07470 5.34789 5.37126 5.37645 5.39629 5.40911 5.54005 5.61733 5.63404 5.64432 5.65429 5.67077 5.78062 6.29318 6.33014 6.35041 6.37479 6.42662 6.44626 6.51113 6.60980 6.66104 14.53508 49.86259 49.87293 49.88884 49.90301 49.92681 49.94965 66.82035 66.83149 66.84857 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 B F F F O H H H H H O H O H H H O H O H O H 0.891423 -0.387844 -0.412295 -0.384387 -0.894180 0.601568 0.579004 0.326867 0.331390 0.305994 -0.731695 0.424993 -0.761018 0.325919 0.324228 0.450310 -0.682682 0.324182 -0.667891 0.333116 -0.718222 0.421219 -0.00000 1.6692 1.2825 2.7173 3.4372 -53.9806 -57.3709 -65.8890 7.7103 2.0242 6.9990 5.0996 1.7093 -6.8088 7.7103 2.0242 6.9990 103.4109 -20.7120 2.6114 -28.0572 -37.0147 -30.8217 3.7955 16.7329 28.8056 6.5655 -1672.1634 -582.3388 -384.6946 70.5794 3.7833 34.8381 29.3972 48.5766 33.7383 -411.5660 -382.8710 -147.7956 37.0548 -40.9771 19.8843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 LAMSABHI 07-Nov-2022 0 Electronic spectrum 6Agua-BF3 CONF102 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5886114 RMSD=6.879e-09 PG=C01 [X(B1F3H12O6)] 0 0.3569577047 -0.5508803636 -0.6828725433 0 0.1683459066 -1.0722972292 0.6205594292 0 1.5612792872 -1.0597434529 -1.2060085644 0 -0.7247982901 -0.8794794309 -1.4950641958 0 0.4697077816 0.9377891437 -0.6306801131 0 -0.4082476874 1.44120279 -0.417341919 0 1.2214191553 1.288369206 -0.0313393097 0 4.6025238156 -0.5555114086 0.101020826 0 -1.530273998 -1.3900171003 1.2902230076 0 -3.69005185 -0.0506256873 -0.9691595391 0 2.4241424961 1.7583731899 0.8177679908 0 3.0032005969 0.959641087 0.8200883487 0 -1.6813064114 2.1975978479 -0.1764933788 0 -1.6582282193 2.6238935577 0.6900638625 0 2.1569899202 1.8885749873 1.7370360087 0 -2.4270152693 1.5444068206 -0.1353509741 0 -2.4491004147 -1.4523632445 1.6007072944 0 -2.7066321872 -2.367630848 1.4325853449 0 3.7608299223 -0.6181016353 0.5702782184 0 3.1271009322 -0.9421440711 -0.0902083372 0 -3.6594444224 0.3543366091 -0.093024262 0 -3.277225769 -0.3380857675 0.4931568053 Gaussian 16 7-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.357,-.5509,-.6829;.1683,-1.0723,.6206;1.5613,-1.0597,-1.206;-.7248,-.8795,-1.4951;.4697,.9378,-.6307;-.4082,1.4412,-.4173;1.2214,1.2884,-.0313;4.6025,-.5555,.101;-1.5303,-1.39,1.2902;-3.6901,-.0506,-.9692;2.4241,1.7584,.8178;3.0032,.9596,.8201;-1.6813,2.1976,-.1765;-1.6582,2.6239,.6901;2.157,1.8886,1.737;-2.427,1.5444,-.1354;-2.4491,-1.4524,1.6007;-2.7066,-2.3676,1.4326;3.7608,-.6181,.5703;3.1271,-.9421,-.0902;-3.6594,.3543,-.093;-3.2772,-.3381,.4932; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF102 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 665.2573569597 22 22 22 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) -0.0205013832 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416469 0.000000 1.408192 2.297122 0.000000 1.392059 2.304506 2.311320 0.000000 1.493845 2.386811 2.347907 2.340186 0.000000 2.150451 2.779817 3.279598 2.578227 1.034284 0.000000 2.134157 2.665836 2.647449 3.260341 1.023321 1.681716 0.000000 4.317330 4.494321 3.348394 5.570709 4.454829 5.418800 3.853477 0.000000 2.856379 1.853296 3.987224 2.944022 3.620563 3.491494 4.061046 6.302524 0.000000 4.087848 4.296307 5.352653 3.123508 4.288955 3.646957 5.176385 8.376575 3.400503 0.000000 3.443520 3.624942 3.575190 4.714158 2.567328 3.106208 1.545455 3.257780 5.076710 6.621855 0.000000 3.397524 3.493564 3.203454 4.758179 2.919553 3.660753 2.001933 2.317451 5.127798 7.001548 0.986553 0.000000 3.459057 3.840406 4.710046 3.481658 2.533824 1.500273 3.045256 6.866087 3.878795 3.117353 4.246903 4.946748 0.000000 4.003139 4.123473 5.246856 4.233166 3.019176 2.046352 3.255214 7.046460 4.060547 3.746249 4.175067 4.951319 0.966014 0.000000 3.879048 3.737377 4.208202 5.139387 3.058920 3.379635 2.088706 3.825015 4.954263 6.728439 0.966114 1.555565 4.299954 4.024020 0.000000 3.527111 3.762239 4.882049 3.259078 3.000723 2.040978 3.658886 7.340296 3.383378 2.198778 4.948530 5.544552 0.992186 1.561293 4.963606 0.000000 3.728454 2.820668 4.910697 3.589598 4.383076 4.075577 4.862911 7.264902 0.971869 3.179472 5.888151 6.012879 4.131606 4.250955 5.691794 3.463382 0.000000 4.142623 3.256190 5.185346 3.835804 5.027127 4.817885 5.562284 7.647261 1.536169 3.479081 6.612621 6.636873 4.947903 5.154203 6.470147 4.223819 0.965558 0.000000 3.627844 3.621431 2.861514 4.945181 3.833351 4.753666 3.231901 0.965696 5.395364 7.629386 2.737812 1.767959 6.172737 6.315938 3.196413 6.592707 6.349883 6.755183 0.000000 2.859726 3.045712 1.926301 4.100570 3.299696 4.276219 2.934328 1.537181 4.878250 6.931157 2.934513 2.112055 5.743362 6.018706 3.506124 6.085489 5.849234 6.195430 0.971009 0.000000 4.159186 4.146862 5.522166 3.478529 4.204687 3.443362 4.969814 8.314180 3.080505 0.965683 6.309587 6.752111 2.705108 3.125537 6.287600 1.713750 2.756415 3.262582 7.513060 6.909274 0.000000 3.825652 3.525232 5.178715 3.280399 4.114654 3.496557 4.812303 7.892496 2.189455 1.546424 6.083265 6.421428 3.070030 3.381308 6.002995 2.159087 1.775971 2.308063 7.044046 6.459149 0.984453 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3576,-.557,-.6681;.1646,-1.0594,.6421;1.5637,-1.0732,-1.1797;-.7214,-.8976,-1.4791;.4699,.9323,-.6372;-.4088,1.4386,-.4342;1.2196,1.2917,-.0405;4.6005,-.5494,.1301;-1.5362,-1.3677,1.3106;-3.6885,-.0617,-.9753;2.4193,1.7743,.8058;2.9985,.9758,.8217;-1.6828,2.1982,-.2087;-1.6627,2.6371,.6517;2.1491,1.9178,1.7221;-2.4285,1.5455,-.1605;-2.4561,-1.4257,1.6189;-2.7129,-2.3433,1.4632;3.7572,-.6053,.5974;3.1258,-.939,-.0604;-3.6609,.356,-.1051;-3.2806,-.3278,.4924; 1.1884057 0.5145441 0.4606461 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= 498 RedAO= T EigKep= 4.86D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.593229011058 -783.627318863388 -0.034089852330 -783.627479437430 -0.000160574042 -783.627636636366 -0.000157198937 -783.627646135993 -0.000009499626 -783.627646949069 -0.000000813076 -783.627646980670 -0.000000031600 -783.627646990165 -0.000000009495 -783.627646990190 -0.000000000025 -783.627646990206 -0.000000000016 -783.627646990 10 7.809477631435e+02 -3.189843006202e+03 9.600200138780e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT3103.600S Mon Nov 7 13:53:52 2022 -24.65438 -24.65347 -24.64929 -19.16423 -19.13725 -19.13617 -19.13502 -19.13250 -19.12627 -6.86336 -1.20821 -1.16545 -1.16362 -1.06424 -1.02980 -1.02616 -1.01971 -1.01432 -1.00550 -0.59396 -0.58458 -0.54751 -0.54522 -0.54046 -0.53785 -0.53348 -0.52730 -0.50965 -0.50058 -0.44104 -0.43232 -0.43007 -0.42296 -0.41576 -0.40526 -0.40445 -0.40349 -0.39156 -0.38646 -0.37914 -0.37211 -0.33873 -0.33643 -0.33255 -0.32968 -0.32556 -0.00584 0.01367 0.02573 0.03170 0.06651 0.07059 0.07964 0.10002 0.10174 0.11720 0.12610 0.13423 0.14085 0.14509 0.15117 0.15489 0.16038 0.16724 0.17200 0.17902 0.18361 0.18605 0.18913 0.19356 0.20857 0.21286 0.22488 0.22622 0.23618 0.24016 0.24824 0.25404 0.25790 0.25987 0.26553 0.27070 0.27843 0.28480 0.29147 0.29383 0.29954 0.30810 0.31528 0.32900 0.34115 0.35674 0.36270 0.36398 0.37090 0.39202 0.40098 0.41604 0.42617 0.44345 0.45241 0.46117 0.47109 0.47923 0.48984 0.50219 0.50386 0.51106 0.52294 0.53732 0.55056 0.55665 0.56160 0.57459 0.58847 0.59753 0.60711 0.62009 0.63035 0.63825 0.65064 0.65823 0.66510 0.67404 0.68650 0.70530 0.70902 0.72536 0.73519 0.74894 0.77081 0.78470 0.79003 0.79503 0.81077 0.82154 0.82477 0.83906 0.84514 0.84943 0.87123 0.87920 0.89153 0.90886 0.93131 0.93957 0.94721 0.95295 0.96605 0.97408 0.98527 0.99525 1.00853 1.02606 1.02967 1.03530 1.04012 1.04212 1.05636 1.06549 1.06782 1.07583 1.09398 1.10035 1.11323 1.12003 1.12596 1.13750 1.15594 1.16377 1.16864 1.17724 1.19654 1.20177 1.21183 1.22068 1.24110 1.24947 1.25799 1.26183 1.26919 1.28608 1.29550 1.30104 1.30574 1.31602 1.32843 1.33740 1.35375 1.36276 1.38297 1.39333 1.40406 1.41464 1.41926 1.42094 1.43507 1.45048 1.46614 1.47299 1.49989 1.50673 1.52773 1.54009 1.55258 1.55884 1.56763 1.57937 1.59220 1.60654 1.61273 1.61808 1.63723 1.66007 1.66339 1.67233 1.67909 1.69424 1.70350 1.72432 1.72970 1.78213 1.79385 1.79906 1.80740 1.82710 1.86832 1.88909 1.91962 1.93472 2.00549 2.01949 2.05148 2.10200 2.12946 2.16514 2.18905 2.22325 2.24484 2.26578 2.28598 2.30047 2.33286 2.35484 2.41779 2.52096 2.57908 2.61890 2.64063 2.67943 2.68713 2.73005 2.75133 2.76380 2.77182 2.78427 2.80378 2.80978 2.82307 2.84367 2.86126 2.89145 2.96810 3.05743 3.11664 3.12366 3.13791 3.16381 3.16721 3.18096 3.19971 3.24893 3.26352 3.28871 3.29507 3.30059 3.31843 3.34281 3.35338 3.37088 3.38927 3.41501 3.41998 3.44035 3.45489 3.46343 3.46997 3.48057 3.49855 3.51078 3.53094 3.54399 3.58952 3.61928 3.65949 3.69077 3.73086 3.75397 3.77049 3.79806 3.80766 3.86536 4.01311 4.01944 4.02386 4.03495 4.04978 4.08874 4.12061 4.14298 4.16644 4.19066 4.19674 4.20911 4.21570 4.27985 4.29921 4.30267 4.32647 4.33732 4.47008 4.61582 4.62329 4.62872 4.63581 4.64428 4.65302 4.65940 4.67798 4.68822 4.71071 4.71421 4.72864 4.73749 4.77524 4.78067 4.80759 4.83925 4.84438 4.85067 4.86859 4.89763 4.90203 4.93892 4.95538 4.96899 4.98834 5.01125 5.03367 5.03906 5.05411 5.06245 5.07109 5.08793 5.11436 5.13720 5.15297 5.16147 5.16979 5.18643 5.19751 5.20804 5.24963 5.28309 5.28802 5.29422 5.30614 5.30892 5.33714 5.35300 5.36018 5.37619 5.40270 5.41889 5.43383 5.43770 5.44533 5.46056 5.49870 5.51114 5.55839 5.57158 5.58215 5.59164 5.59777 5.60461 5.63203 5.66261 5.68125 5.69735 5.71000 5.72187 5.75034 5.75823 5.79920 5.80999 5.82029 5.88066 5.90774 5.94642 6.08534 6.42427 6.43463 6.47793 6.50506 6.53848 6.57268 6.63877 6.64391 6.64400 6.65439 6.68446 6.71097 6.73199 6.75029 6.76117 6.79804 6.85926 6.90173 6.91753 6.93594 6.94496 6.96164 6.97201 6.98794 7.00492 7.00752 7.02523 7.04000 7.05261 7.08402 7.09587 7.13526 7.18096 7.22609 7.34690 7.36678 7.40165 7.43313 7.45237 7.64697 8.04530 8.05089 14.35591 14.37608 14.37991 14.38708 14.39489 14.40117 14.40763 14.41870 14.42303 14.42553 14.43732 14.44371 14.44824 14.45192 14.45543 14.46585 14.48450 14.58905 14.66422 14.66862 14.67154 14.67950 14.68275 14.78225 14.93709 15.03719 15.04496 15.06680 15.07450 15.07781 15.99813 19.32220 19.33939 19.35423 19.36298 19.37927 19.38707 19.40307 19.42121 19.44468 19.45958 19.51309 19.54996 19.57934 19.61574 19.61884 49.99271 50.01508 50.02156 50.02855 50.03439 50.11273 66.98510 67.05940 67.06826 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 B F F F O H H H H H O H O H H H O H O H O H 1.235726 -0.447427 -0.455741 -0.431014 -1.211991 0.702789 0.675471 0.295505 0.398411 0.278271 -0.787864 0.485948 -0.832583 0.299346 0.293018 0.525637 -0.733241 0.296827 -0.704975 0.387692 -0.753622 0.483816 -0.00000 1.5953 1.4954 2.7442 3.5089 -53.1087 -56.9253 -65.2126 7.3893 2.0077 6.6340 5.3068 1.4903 -6.7971 7.3893 2.0077 6.6340 99.6599 -18.7456 3.0478 -27.3751 -34.8882 -28.5860 3.3111 16.4491 27.9331 6.4050 -1653.9195 -578.4399 -381.5537 66.3722 4.1495 34.9890 28.3508 46.7051 32.6319 -408.9529 -377.9289 -147.2536 34.0223 -39.7428 19.0659 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 LAMSABHI 07-Nov-2022 0 Single Point 6Agua-BF3 CONF102 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.627647 RMSD=2.745e-09 Dipole=0.6313937,0.572474,1.0859862 Quadrupole=3.9575975,0.961542,-4.9191396,5.4879705,1.5431533,5.0010652 PG=C01 [X(B1F3H12O6)] 0 0.3569577047 -0.5508803636 -0.6828725433 0 0.1683459066 -1.0722972292 0.6205594292 0 1.5612792872 -1.0597434529 -1.2060085644 0 -0.7247982901 -0.8794794309 -1.4950641958 0 0.4697077816 0.9377891437 -0.6306801131 0 -0.4082476874 1.44120279 -0.417341919 0 1.2214191553 1.288369206 -0.0313393097 0 4.6025238156 -0.5555114086 0.101020826 0 -1.530273998 -1.3900171003 1.2902230076 0 -3.69005185 -0.0506256873 -0.9691595391 0 2.4241424961 1.7583731899 0.8177679908 0 3.0032005969 0.959641087 0.8200883487 0 -1.6813064114 2.1975978479 -0.1764933788 0 -1.6582282193 2.6238935577 0.6900638625 0 2.1569899202 1.8885749873 1.7370360087 0 -2.4270152693 1.5444068206 -0.1353509741 0 -2.4491004147 -1.4523632445 1.6007072944 0 -2.7066321872 -2.367630848 1.4325853449 0 3.7608299223 -0.6181016353 0.5702782184 0 3.1271009322 -0.9421440711 -0.0902083372 0 -3.6594444224 0.3543366091 -0.093024262 0 -3.277225769 -0.3380857675 0.4931568053