Gaussian 16 GINC-CIBELES2-062 LAMSABHI Optimization 9-agua-BF3/ CONF3 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0347,-1.5539,-.0898;-.1412,-.2719,.4438;.0877,-2.4781,.9767;-1.0742,-1.8841,-.9052;1.4363,-2.3629,-1.3136;1.8398,1.4464,-1.2655;2.5298,-.8879,1.902;.0401,1.6924,-1.9861;-.5569,-1.9155,1.1222;1.345,.1154,-1.847;-2.0217,-2.2638,1.318;2.5288,-.9939,.3796;-2.6897,.7032,-.253;-2.2607,-.3745,-1.2429;-2.4326,1.223,2.125;-1.6809,-.0514,1.6044;-1.0735,2.17,1.1282;.431,2.4889,.8288;-1.6058,1.4786,-1.6706;-.7122,2.5313,-.7937;2.953,2.5308,.6442;2.4957,1.0449,.8287;1.2764,-1.5328,-.8574;1.3946,1.0681,-2.0495;-1.3086,-1.7513,1.7097;2.9652,-.5316,1.1223;-2.6559,.5093,-1.211;-1.9136,.8832,1.3918;-.4817,2.7962,.6767;-.8489,2.1769,-1.7542;2.2127,1.937,.4972; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124577/Gau-116520.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124577/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF3/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 1 3 5 6 6 7 8 8 9 10 11 12 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 9 23 9 23 24 31 26 24 30 25 24 25 23 26 27 27 28 25 28 28 29 29 31 27 30 29 30 31 26 31 1.3997 1.4122 1.4155 1.3963 1.46 0.8679 0.9606 0.9777 1.8673 0.9615 1.4927 1.0387 0.968 0.9752 0.9616 1.841 0.9776 0.978 0.9686 0.9604 1.7434 0.9863 1.5592 0.9727 0.9749 1.8945 1.5012 1.0332 1.5118 1.0328 0.9603 1.6709 0.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 2 3 3 4 4 9 24 1 3 23 28 29 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 15 15 16 17 17 18 8 8 19 6 6 6 18 18 21 1 1 1 1 1 1 1 1 1 6 9 9 12 17 18 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 9 23 4 23 9 23 23 31 25 25 26 29 31 5 12 12 8 10 10 11 16 16 12 22 22 14 19 19 16 17 17 18 20 20 19 20 20 18 21 22 21 22 22 108.4353 109.5618 81.5485 107.1038 108.1657 111.9958 96.1818 111.5188 145.1293 161.7154 144.2811 142.03 162.2844 159.6434 160.892 112.2607 103.2703 117.3103 102.5476 103.5722 110.7106 103.7817 107.1285 109.6735 103.8093 111.3989 100.7881 103.1294 101.3044 107.0766 107.3459 97.3679 133.7394 107.1137 104.2351 103.8419 109.2609 104.7357 104.6942 93.0921 117.445 97.8178 121.1972 118.12 106.5518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 24 25 27 29 26 24 25 27 29 26 8 16 19 20 22 8 16 19 20 22 30 28 30 30 31 30 28 30 30 31 1 2 1 1 2 1 2 1 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.0136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.4172 174.9485 170.0213 177.4649 168.7003 171.9294 192.7765 179.2595 189.1556 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 4 23 2 2 3 3 4 4 9 9 31 31 24 24 24 6 6 10 10 1 1 3 3 26 26 23 23 9 9 11 11 29 29 28 28 31 31 29 29 29 7 7 7 12 12 12 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 24 24 24 24 9 9 9 9 12 12 12 12 25 25 25 25 17 17 17 17 18 18 18 18 18 26 26 26 26 26 26 27 27 27 27 29 29 29 29 9 9 9 23 23 23 23 23 23 23 23 24 24 31 31 31 30 30 30 30 25 25 25 25 23 23 26 26 28 28 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31 31 31 30 30 30 30 30 30 30 30 25 25 25 5 12 5 12 5 12 5 12 8 10 18 21 22 19 20 19 20 11 16 11 16 1 5 7 22 15 17 15 17 15 16 18 20 17 20 6 21 22 6 18 21 6 18 21 8 20 8 20 8 19 8 19 50.8067 -58.1216 158.6754 -175.6793 57.0273 65.5609 -61.7325 -55.8186 176.888 84.3809 -42.9126 55.1438 -60.098 -43.7377 -171.5141 75.1995 -121.2902 -11.9398 -13.2803 96.0702 80.3763 -35.6204 -85.126 158.8773 -38.5698 -162.6133 70.4259 -44.9981 -160.6299 -34.7184 89.0566 -145.0319 -166.2885 71.0396 -79.9602 29.6956 126.8997 16.9706 -22.2975 102.6141 -122.8607 -128.1293 -33.4285 111.9662 -19.2192 75.4816 -139.1237 109.0527 0.3743 3.1839 -105.4946 -107.1826 5.4363 3.3305 115.9493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1180.7426271190 31 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= 394 RedAO= T EigKep= 6.37D-05 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 45 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00048 0.00157 0.00226 0.00377 0.00504 0.00619 0.00823 0.01101 0.01157 0.01611 0.01738 0.01905 0.02136 0.02327 0.02616 0.02870 0.03112 0.03354 0.03434 0.03619 0.03872 0.03998 0.04147 0.04732 0.04943 0.05102 0.05280 0.05688 0.05768 0.06012 0.06469 0.06935 0.07019 0.07216 0.07781 0.08020 0.08557 0.08703 0.09233 0.09738 0.10154 0.10529 0.10704 0.10862 0.11189 0.11609 0.11858 0.11973 0.12429 0.13266 0.14493 0.14893 0.15857 0.16273 0.16921 0.18548 0.19590 0.20129 0.21136 0.23478 0.26776 0.32698 0.34113 0.37356 0.39925 0.41792 0.42404 0.44364 0.46644 0.49098 0.49823 0.50419 0.51150 0.51879 0.52597 0.53223 0.53916 0.54486 0.54956 0.55229 0.55428 0.55502 0.55826 0.60408 1.80477 3.80072 -3.82614426e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.65683 2.70157 2.68109 4.89334 2.75222 3.39892 1.81815 1.84555 3.59783 1.81977 2.90163 1.94534 1.84291 1.84973 1.81763 3.45388 1.85162 1.84805 1.83890 1.81884 3.27497 1.86805 3.55785 1.84682 1.84739 3.53613 2.89909 1.94546 2.84383 1.96117 1.81871 3.23072 1.87388 1.88326 1.91398 1.26777 1.87910 1.89075 1.94486 1.74853 1.95071 2.53198 2.78360 2.45815 3.00348 2.83964 2.81764 2.82302 1.95197 1.76850 2.08521 1.79856 1.80785 1.92412 1.84346 1.91386 2.13121 1.82478 2.03206 1.78647 1.82216 1.80236 1.86639 1.85576 2.04492 1.95243 1.86976 1.81214 1.82517 1.90890 1.81433 1.81948 1.61759 2.11122 1.71176 2.10336 2.02733 1.85750 3.11629 3.11902 3.08341 2.97947 3.07528 2.93922 3.11006 3.31849 3.14137 3.31995 0.69276 -1.18486 2.37134 -2.99546 1.04707 1.22584 -1.01482 -0.89248 -3.13314 1.80802 -0.43264 0.98184 -1.02395 -0.80264 -3.04329 1.23760 -2.11716 -0.22052 -0.22781 1.66883 2.14480 -0.18191 1.73409 -0.59263 -0.81358 -2.96556 1.49597 -0.63060 3.09347 -0.92182 0.93829 -3.07700 -1.72754 2.40677 -2.40438 -0.47917 2.31944 0.40327 -0.45430 1.79222 -2.20577 -2.29789 -0.66274 1.82696 -0.33821 1.29693 -2.49655 1.94823 0.05733 0.05619 -1.83471 -1.89879 0.06485 0.03347 1.99711 -0.00000 -0.00008 0.00007 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00004 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00005 0.00001 0.00005 0.00003 -0.00000 0.00005 0.00005 -0.00004 0.00003 -0.00005 0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00005 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00005 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00010 0.00003 0.00005 -0.00002 0.00003 0.00002 0.00001 -0.00005 -0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00002 -0.00003 -0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00006 0.00003 0.00006 0.00001 0.00028 -0.00027 0.00022 -0.00008 -0.00018 -0.00001 0.00000 -0.00100 0.00002 -0.00061 0.00014 0.00006 0.00002 -0.00000 0.00011 0.00001 0.00006 0.00002 0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00000 0.00049 -0.00018 0.00013 0.00003 0.00008 0.00002 0.00061 -0.00005 -0.00007 0.00000 0.00005 -0.00017 0.00003 -0.00026 0.00001 0.00044 -0.00046 -0.00010 0.00006 0.00013 0.00043 -0.00034 -0.00020 0.00012 0.00049 -0.00030 -0.00013 -0.00013 -0.00021 0.00004 -0.00017 0.00032 -0.00005 -0.00073 -0.00027 -0.00002 -0.00052 -0.00004 0.00002 -0.00035 -0.00089 -0.00006 -0.00035 -0.00004 -0.00005 -0.00002 0.00016 0.00002 -0.00004 0.00019 -0.00017 0.00020 -0.00010 0.00032 0.00027 0.00006 0.00002 -0.00018 0.00033 -0.00001 0.00023 0.00044 -0.00036 -0.00019 -0.00019 -0.00034 0.00027 0.00024 0.00060 0.00058 0.00043 0.00040 0.00050 0.00048 0.00095 0.00128 -0.00077 -0.00055 -0.00055 -0.00077 -0.00048 -0.00098 -0.00069 0.00068 0.00036 0.00131 0.00099 -0.00197 -0.00233 0.00132 0.00228 0.00027 -0.00086 0.00007 -0.00106 0.00051 0.00156 -0.00073 -0.00094 0.00051 0.00094 -0.00083 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0.00005 0.00015 0.00056 0.00027 0.00081 0.00053 0.00036 0.00022 0.00321 0.00306 0.00024 0.00061 -0.00020 -0.00095 -0.00029 0.00036 -0.00066 -0.00001 -0.00138 -0.00201 0.00109 0.00133 0.00136 0.00107 -0.00103 -0.00094 -0.00083 0.00016 0.00005 0.00028 0.00059 0.00048 0.00071 0.00025 0.00039 0.00008 0.00022 -0.00048 -0.00052 -0.00030 -0.00034 -0.00001 -0.00007 -0.00000 0.00040 -0.00000 0.00072 -0.00000 0.00003 -0.00027 0.00001 -0.00071 0.00023 -0.00004 0.00007 0.00001 0.00029 -0.00001 0.00002 0.00003 0.00002 0.00015 -0.00001 -0.00067 0.00006 0.00004 -0.00072 -0.00020 0.00009 0.00029 0.00001 0.00002 -0.00028 0.00001 0.00015 0.00002 -0.00008 -0.00013 -0.00003 -0.00009 0.00018 0.00008 -0.00020 0.00014 -0.00033 -0.00017 0.00028 0.00006 -0.00047 0.00011 0.00000 -0.00026 -0.00013 0.00008 0.00004 0.00010 0.00033 0.00012 0.00007 -0.00019 -0.00005 -0.00001 -0.00027 0.00012 0.00015 -0.00014 -0.00058 -0.00002 -0.00014 0.00008 -0.00006 -0.00013 0.00004 0.00005 -0.00009 0.00002 0.00008 -0.00001 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1.84356 1.91418 2.13133 1.82484 2.03187 1.78642 1.82215 1.80209 1.86652 1.85591 2.04478 1.95185 1.86974 1.81200 1.82525 1.90884 1.81421 1.81952 1.61764 2.11113 1.71177 2.10344 2.02732 1.85744 3.11652 3.11935 3.08356 2.97971 3.07485 2.93913 3.10989 3.31864 3.14145 3.31960 0.69175 -1.18583 2.37002 -2.99534 1.04744 1.22590 -1.01450 -0.89237 -3.13277 1.80850 -0.43190 0.98248 -1.02334 -0.80303 -3.04378 1.23721 -2.11737 -0.22072 -0.22797 1.66868 2.14584 -0.18134 1.73861 -0.58857 -0.81532 -2.96728 1.49710 -0.62928 3.09345 -0.92232 0.93770 -3.07807 -1.72841 2.40632 -2.40401 -0.47878 2.32132 0.40528 -0.45616 1.79033 -2.20768 -2.29803 -0.66280 1.82684 -0.33845 1.29678 -2.49677 1.94853 0.05777 0.05658 -1.83418 -1.89906 0.06453 0.03320 1.99678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000026 0.001410 0.000418 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.635181e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 1 3 5 6 6 7 8 8 9 10 11 12 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 9 23 9 23 24 31 26 24 30 25 24 25 23 26 27 27 28 25 28 28 29 29 31 27 30 29 30 31 26 31 1.4059 1.4296 1.4188 2.5894 1.4564 1.7986 0.9621 0.9766 1.9039 0.963 1.5355 1.0294 0.9752 0.9788 0.9618 1.8277 0.9798 0.9779 0.9731 0.9625 1.733 0.9885 1.8827 0.9773 0.9776 1.8712 1.5341 1.0295 1.5049 1.0378 0.9624 1.7096 0.9916 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 2 3 3 4 4 9 24 1 3 23 28 29 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 15 15 16 17 17 18 8 8 19 6 6 6 18 18 21 1 1 1 1 1 1 1 1 1 6 9 9 12 17 18 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 9 23 4 23 9 23 23 31 25 25 26 29 31 5 12 12 8 10 10 11 16 16 12 22 22 14 19 19 16 17 17 18 20 20 19 20 20 18 21 22 21 22 22 107.9027 109.6632 72.638 107.6643 108.3319 111.4321 100.1831 111.7674 145.0716 159.4887 140.8416 172.0865 162.6992 161.4386 161.7474 111.8396 101.3274 119.4736 103.0498 103.5823 110.2438 105.6224 109.6558 122.1096 104.552 116.4284 102.3572 104.4024 103.2676 106.9365 106.3274 117.1654 111.8659 107.1293 103.8279 104.5745 109.3719 103.9537 104.2488 92.6812 120.9642 98.0765 120.5134 116.1573 106.4269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 24 25 27 29 26 24 25 27 29 8 16 19 20 22 8 16 19 20 30 28 30 30 31 30 28 30 30 1 2 1 1 2 1 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.55 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7066 176.6664 170.7111 176.2007 168.4052 178.1934 190.1355 179.9875 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 4 23 2 2 3 3 4 4 9 9 31 31 24 24 24 6 6 10 10 1 1 3 3 26 26 23 23 9 9 11 11 29 29 28 28 31 31 29 29 29 7 7 7 12 12 12 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 24 24 24 24 9 9 9 9 12 12 12 12 25 25 25 25 17 17 17 17 18 18 18 18 18 26 26 26 26 26 26 27 27 27 27 29 29 29 9 9 9 23 23 23 23 23 23 23 23 24 24 31 31 31 30 30 30 30 25 25 25 25 23 23 26 26 28 28 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31 31 31 30 30 30 30 30 30 30 25 25 25 5 12 5 12 5 12 5 12 8 10 18 21 22 19 20 19 20 11 16 11 16 1 5 7 22 15 17 15 17 15 16 18 20 17 20 6 21 22 6 18 21 6 18 21 8 20 8 20 8 19 8 39.6922 -67.8877 135.8676 -171.6272 59.9925 70.2356 -58.1447 -51.1352 -179.5155 103.5921 -24.7882 56.2555 -58.668 -45.9878 -174.3676 70.9091 -121.3045 -12.6347 -13.0527 95.6172 122.8881 -10.4229 99.3558 -33.9552 -46.6148 -169.9141 85.713 -36.1309 177.2428 -52.8164 53.7602 -176.299 -98.9809 137.8978 -137.7607 -27.4544 132.8944 23.1059 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3.879956 4.959548 0.000000 3.478866 3.023727 4.471965 2.790323 4.947707 4.688908 6.252681 3.072853 4.288482 4.156747 4.780818 5.603407 0.977944 0.973107 3.490800 3.233376 3.360046 4.269806 1.534130 2.889663 6.342059 5.613964 4.434098 4.253774 4.368443 6.154876 0.000000 3.999777 2.947889 4.348158 4.130917 5.970246 5.243413 5.466847 4.374793 3.176580 5.264095 3.331693 5.541851 1.875860 3.184438 0.962489 0.988530 1.882732 3.371000 3.326247 3.268898 5.728745 5.052534 5.214153 5.338329 2.721099 5.685585 2.830578 0.000000 4.381259 3.004045 5.197494 4.955671 5.826324 3.317947 4.975834 2.910046 4.758155 4.109108 5.597501 4.824785 3.333374 4.188644 3.386266 3.384895 0.977293 0.977599 2.916638 1.504890 3.421358 3.418488 4.897094 3.729950 4.719044 4.780053 3.756437 2.826363 0.000000 4.037547 3.176382 5.323930 4.037323 5.024933 2.867248 5.896483 1.029430 5.461007 3.045924 6.387866 5.077015 2.877118 2.995044 4.548497 4.405733 2.893826 2.908093 1.029495 1.037805 4.583576 4.384714 4.308591 2.553279 5.668797 5.470851 2.553758 3.829109 2.534628 0.000000 4.139787 3.202789 4.860782 5.250729 4.764905 1.903892 3.272476 3.350278 5.178478 3.102966 6.504538 3.000337 5.266595 5.416897 5.692674 5.007970 3.349306 1.871239 4.441832 3.273002 0.962418 0.991613 3.862283 2.839295 5.564171 2.690026 5.438222 4.939014 2.816343 3.846205 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1496,-1.3782,.8054;.1485,-.3005,-.0975;.653,-2.5265,.1185;1.0176,-1.0911,1.8903;-1.2736,-2.2221,1.968;-2.5805,.9985,.3719;-1.6886,-2.3772,-1.7565;-1.0929,1.9837,1.2693;1.8853,-1.9144,-1.0399;-1.973,.1011,1.4612;3.3841,-1.9669,-1.4036;-2.0638,-1.9382,-.3324;2.2626,1.4303,.6118;1.758,.6056,1.8127;3.1169,1.6098,-1.7545;2.4665,.2373,-1.3916;.6617,1.8563,-1.5633;-.9033,1.7305,-1.6556;.5711,2.2014,1.3487;-.2703,2.6125,.0123;-3.263,1.0125,-2.0715;-2.4374,-.2072,-1.5423;-1.2219,-1.5832,1.2505;-2.2841,1.0155,1.3024;2.5724,-1.4822,-1.5804;-2.3601,-1.8924,-1.2652;1.9336,1.5196,1.5284;2.4024,1.213,-1.2462;-.1741,2.3537,-1.467;-.3181,2.6248,1.049;-2.5102,.7814,-1.5182; 0.4979962 0.4833090 0.3888402 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= 407 406 406 406 407 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 -1.61302688e-01 8.01211423e-01 -2.24106828e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.040106729 0.046075853 -0.100083691 0.033316356 -0.000269834 -0.024105513 0.385365794 -0.256798175 -0.146595851 0.004391166 -0.003195465 -0.000354142 0.000168386 -0.001673658 -0.001763365 0.000666609 0.001057097 0.001398609 0.000541971 -0.000710818 0.003291092 -0.004039609 0.002338271 0.001637469 -0.170599220 0.107773420 0.098043093 0.000433696 -0.000907132 0.000321285 -0.008081555 0.002080517 0.010228429 0.000248769 -0.000476009 -0.001335854 0.001598921 -0.001305024 0.001887003 -0.000543422 -0.002985941 -0.000601195 -0.006543212 -0.004749895 0.004098748 0.003153381 -0.018328266 0.005217042 0.004569201 -0.011141539 -0.000440076 -0.000746364 0.000323966 0.000990278 0.001854070 0.002637914 0.001177098 0.000223903 0.000873924 0.004539024 0.001571149 0.001446025 0.000953329 0.000781790 0.001819322 0.000552133 -0.003935692 -0.001045270 0.005307058 0.001584485 -0.002042421 -0.001022625 -0.267655255 0.108117110 0.146573350 -0.000807508 -0.000943333 -0.000742969 -0.002638467 -0.001265072 -0.002632068 -0.027738201 0.013843217 0.012618817 0.012701314 0.021440713 -0.010252102 0.001508622 -0.001200222 -0.006514618 -0.001457809 -0.000789275 -0.002389788 0.385365794 0.066349676 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99590173764 -1012.99590614890 -0.000004411260 -1012.99590610065 0.000000048250 -1012.99590623866 -0.000000138008 -1012.99590624011 -0.000000001452 -1012.99590624035 -0.000000000241 -1012.99590624039 -0.000000000041 -1012.99590624 7 1.009877682793e+03 -4.662574948090e+03 1.509607033470e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238158 LenY= 1415072068 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) PT43967.500S Wed Mar 13 18:29:44 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.759388 -0.320100 -0.102557 -0.409476 0.282048 0.320562 0.261929 0.480280 0.339542 0.335459 0.227196 0.355825 0.319018 0.286391 0.304486 0.516440 0.325893 0.344518 0.485600 0.447062 0.301339 0.453073 -0.693699 -0.579296 -0.943650 -0.605937 -0.561102 -0.823202 -0.607052 -0.710754 -0.789226 -0.00000 -24.64572 -24.64500 -24.64078 -19.17854 -19.15298 -19.15056 -19.14699 -19.13989 -19.13760 -19.13681 -19.13592 -19.13576 -6.85750 -1.20102 -1.15681 -1.15533 -1.08674 -1.04624 -1.04434 -1.03269 -1.03004 -1.02813 -1.02640 -1.01927 -1.01351 -0.58539 -0.58294 -0.57098 -0.56635 -0.56495 -0.55816 -0.55389 -0.55322 -0.54565 -0.54282 -0.52938 -0.50422 -0.49868 -0.45873 -0.44514 -0.43916 -0.43783 -0.43421 -0.41834 -0.41367 -0.41083 -0.40363 -0.39893 -0.39465 -0.38809 -0.38515 -0.37139 -0.36494 -0.35208 -0.34792 -0.34013 -0.33658 -0.33618 -0.33518 -0.33416 -0.33114 -0.02033 -0.00136 0.01153 0.01757 0.03689 0.05151 0.06333 0.07603 0.08391 0.09695 0.10464 0.11147 0.11600 0.12213 0.12798 0.13575 0.14082 0.14777 0.14965 0.15458 0.15621 0.16385 0.16611 0.17544 0.18228 0.18681 0.19498 0.19781 0.20064 0.20547 0.21194 0.21710 0.22224 0.22587 0.22907 0.23155 0.23540 0.24201 0.24495 0.25046 0.25527 0.25671 0.26751 0.26938 0.27187 0.28205 0.28649 0.29110 0.29322 0.29658 0.30410 0.31320 0.31832 0.32595 0.33331 0.33658 0.34803 0.35095 0.36810 0.37802 0.39480 0.40916 0.42015 0.43134 0.43402 0.44290 0.45315 0.45649 0.46833 0.47953 0.49204 0.50153 0.50879 0.51222 0.51547 0.53234 0.53943 0.54545 0.55760 0.56574 0.56875 0.57731 0.58670 0.59387 0.60002 0.60087 0.61517 0.62462 0.63188 0.64257 0.64918 0.65505 0.66365 0.67029 0.69374 0.75665 0.92170 0.92768 0.94178 0.94995 0.95872 0.97253 0.97972 0.99192 1.00167 1.01060 1.01482 1.02082 1.02753 1.03295 1.04724 1.05580 1.06084 1.06374 1.06883 1.07393 1.08014 1.08859 1.09476 1.10518 1.12012 1.12223 1.13667 1.15729 1.18275 1.20609 1.22685 1.23769 1.25065 1.27192 1.27686 1.28755 1.29605 1.29977 1.31999 1.32408 1.34440 1.35437 1.35957 1.36176 1.37942 1.38944 1.39447 1.39830 1.41034 1.42575 1.43942 1.44117 1.45227 1.46003 1.48191 1.51023 1.51614 1.52127 1.53018 1.53898 1.54424 1.56132 1.56470 1.57393 1.58115 1.58226 1.60993 1.62541 1.64223 1.64875 1.66071 1.67216 1.68047 1.70158 1.70776 1.72747 1.76022 1.76605 1.77431 1.78417 1.81588 1.83030 1.85121 1.86367 1.89819 1.96884 2.01939 2.02123 2.02500 2.04176 2.04527 2.06575 2.12468 2.17333 2.17981 2.20317 2.21635 2.22892 2.27079 2.27679 2.30071 2.30800 2.32760 2.35239 2.36683 2.37477 2.40619 2.43612 2.45655 2.46485 2.48255 2.52127 2.54609 2.59453 2.64232 2.65291 2.68491 2.69095 2.70106 2.70883 2.71964 2.74137 2.76228 2.77977 2.81985 2.83928 2.87226 2.94385 3.04952 3.06331 3.07825 3.10126 3.10671 3.11087 3.11373 3.12302 3.12683 3.13982 3.14240 3.14489 3.15310 3.15591 3.16817 3.19151 3.22226 3.28730 3.29375 3.30058 3.30901 3.31630 3.32431 3.32745 3.34279 3.35548 3.49655 3.51602 3.65402 3.66157 3.67726 3.68965 3.71653 3.72469 3.75621 3.78587 3.81045 3.81782 3.83151 3.84835 3.86234 3.87568 3.87960 3.88265 3.88985 3.89754 3.89923 3.90944 3.92391 3.92537 3.93284 3.93984 3.96875 3.97113 4.10207 4.23047 4.24470 4.36830 4.65315 4.69810 4.97234 4.98734 4.99826 5.00444 5.00805 5.01840 5.03548 5.10773 5.21775 5.31708 5.38544 5.38823 5.39787 5.40884 5.44143 5.45431 5.49386 5.56521 5.63379 5.64551 5.65432 5.65683 5.66397 5.68355 5.70475 5.72672 5.73210 6.34781 6.39651 6.39860 6.42814 6.52226 6.56893 6.61221 6.64587 6.68532 14.56536 49.87021 49.87951 49.88639 49.89671 49.90972 49.93120 49.93404 49.95764 49.98366 66.84685 66.85553 66.87624 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.799121 -0.346643 -0.404082 -0.369079 0.286965 0.317259 0.266443 0.490289 0.307829 0.341681 0.272862 0.360143 0.347826 0.285205 0.301888 0.436285 0.355960 0.363098 0.507710 0.472270 0.303470 0.438041 -0.780841 -0.598044 -0.609673 -0.619730 -0.601536 -0.770128 -0.630737 -0.748739 -0.775112 -0.00000 4.05238996e-01 -4.69299207e-01 -1.11795212e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0300 -1.1928 -2.8416 3.2493 -68.1700 -85.4693 -80.3366 -0.8469 -3.6961 -5.0238 9.8219 -7.4773 -2.3446 -0.8469 -3.6961 -5.0238 56.2744 -36.6378 -8.9092 10.9677 3.8553 -52.4101 -13.6385 -15.6166 -4.3808 9.3604 -1312.4358 -1505.0773 -882.2015 -117.7831 -34.5816 -2.1523 -9.2811 18.0135 -36.9886 -449.7241 -364.5543 -385.2348 -90.3482 -48.2624 23.6093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9959062 6.395E-9 3.053E-5 3.8719238,-2.2712939,-1.6006299,3.2456701,-6.1538615,2.402425 C01 [X(B1F3H18O9)] -0.0257269 -0.1958241 1.2630393 0.000063959 -0.000031536 0.000175842 0.000003132 0.000002412 -0.000013128 -0.000028791 0.000055366 -0.000052062 -0.000021785 -0.000041840 -0.000069930 0.000011341 -0.000000976 0.000003334 -0.000033759 0.000033055 0.000003224 0.000011865 0.000011423 0.000007777 0.000044588 -0.000028437 -0.000004072 0.000009951 -0.000005440 0.000011074 0.000009503 -0.000016659 -0.000004326 -0.000001811 -0.000003739 0.000005660 -0.000046931 -0.000012927 0.000030497 -0.000008385 -0.000001840 -0.000019000 -0.000010039 -0.000010569 0.000006669 -0.000008064 0.000009884 -0.000003387 0.000018441 0.000012420 -0.000011692 -0.000013698 -0.000003961 0.000021176 0.000016214 -0.000072111 0.000042897 -0.000003640 0.000006860 -0.000000988 -0.000013717 -0.000018766 -0.000037152 -0.000004732 0.000008973 0.000003658 -0.000005698 -0.000029845 0.000014952 -0.000003400 0.000018271 -0.000063318 -0.000004011 -0.000001056 -0.000007322 0.000019914 -0.000020766 -0.000016577 0.000013791 0.000020858 -0.000023122 0.000004754 0.000031035 0.000009532 -0.000011813 -0.000008606 0.000013837 0.000029157 0.000045842 -0.000015619 -0.000034874 0.000030388 0.000011753 -0.000001465 0.000022286 -0.000020186 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1807,-1.4958,-.4384;-.0301,-.2368,.1509;.221,-2.4694,.6076;-.9043,-1.8084,-1.2974;1.5859,-2.2272,-1.6952;1.9747,1.5575,-1.3038;2.6559,-1.1084,1.7211;.1117,1.7664,-1.9924;-.9297,-1.8975,1.8662;1.5317,.2373,-1.9533;-2.2368,-2.2487,2.6074;2.6121,-1.0426,.1864;-2.6936,.5351,-.3763;-2.1513,-.445,-1.4356;-3.1426,1.1892,2.0178;-2.1371,.0084,1.8354;-.9868,2.0351,1.1443;.5196,2.3825,.8552;-1.5153,1.4791,-1.6874;-.6488,2.4973,-.7517;3.0171,2.5104,.8038;2.5767,1.0087,.8116;1.4435,-1.4392,-1.1618;1.5366,1.2048,-2.1022;-1.62,-1.5282,2.4476;3.0294,-.6321,.9721;-2.5754,.4257,-1.3409;-2.4333,.8697,1.451;-.3985,2.6898,.7197;-.785,2.203,-1.7376;2.3048,1.9215,.5356; Gaussian 16 GINC-CIBELES2-062 LAMSABHI Optimization 9-agua-BF3/ CONF3 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1807,-1.4958,-.4384;-.0301,-.2368,.1509;.221,-2.4694,.6076;-.9043,-1.8084,-1.2974;1.5859,-2.2272,-1.6952;1.9747,1.5575,-1.3038;2.6559,-1.1084,1.7211;.1117,1.7664,-1.9924;-.9297,-1.8975,1.8662;1.5317,.2373,-1.9533;-2.2368,-2.2487,2.6074;2.6121,-1.0426,.1864;-2.6936,.5351,-.3763;-2.1513,-.445,-1.4356;-3.1426,1.1892,2.0178;-2.1371,.0084,1.8354;-.9868,2.0351,1.1443;.5196,2.3825,.8552;-1.5153,1.4791,-1.6874;-.6488,2.4973,-.7517;3.0171,2.5104,.8038;2.5767,1.0087,.8116;1.4435,-1.4392,-1.1618;1.5366,1.2048,-2.1022;-1.62,-1.5282,2.4476;3.0294,-.6321,.9721;-2.5754,.4257,-1.3409;-2.4333,.8697,1.451;-.3985,2.6898,.7197;-.785,2.203,-1.7376;2.3048,1.9215,.5356; Optimization 9-agua-BF3/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 1 3 5 6 6 7 8 8 9 10 11 12 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 9 23 9 23 24 31 26 24 30 25 24 25 23 26 27 27 28 25 28 28 29 29 31 27 30 29 30 31 26 31 1.4059 1.4296 1.4188 2.5894 1.4564 1.7986 0.9621 0.9766 1.9039 0.963 1.5355 1.0294 0.9752 0.9788 0.9618 1.8277 0.9798 0.9779 0.9731 0.9625 1.733 0.9885 1.8827 0.9773 0.9776 1.8712 1.5341 1.0295 1.5049 1.0378 0.9624 1.7096 0.9916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 2 3 3 4 4 9 24 1 3 23 28 29 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 15 15 16 17 17 18 8 8 19 6 6 6 18 18 21 1 1 1 1 1 1 1 1 1 6 9 9 12 17 18 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 9 23 4 23 9 23 23 31 25 25 26 29 31 5 12 12 8 10 10 11 16 16 12 22 22 14 19 19 16 17 17 18 20 20 19 20 20 18 21 22 21 22 22 107.9027 109.6632 72.638 107.6643 108.3319 111.4321 100.1831 111.7674 145.0716 159.4887 140.8416 172.0865 162.6992 161.4386 161.7474 111.8396 101.3274 119.4736 103.0498 103.5823 110.2438 105.6224 109.6558 122.1096 104.552 116.4284 102.3572 104.4024 103.2676 106.9365 106.3274 117.1654 111.8659 107.1293 103.8279 104.5745 109.3719 103.9537 104.2488 92.6812 120.9642 98.0765 120.5134 116.1573 106.4269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 24 25 27 29 26 24 25 27 29 26 8 16 19 20 22 8 16 19 20 22 30 28 30 30 31 30 28 30 30 31 1 2 1 1 2 1 2 1 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.55 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7066 176.6664 170.7111 176.2007 168.4052 178.1934 190.1355 179.9875 190.2189 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 4 23 2 2 3 3 4 4 9 9 31 31 24 24 24 6 6 10 10 1 1 3 3 26 26 23 23 9 9 11 11 29 29 28 28 31 31 29 29 29 7 7 7 12 12 12 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 24 24 24 24 9 9 9 9 12 12 12 12 25 25 25 25 17 17 17 17 18 18 18 18 18 26 26 26 26 26 26 27 27 27 27 29 29 29 29 9 9 9 23 23 23 23 23 23 23 23 24 24 31 31 31 30 30 30 30 25 25 25 25 23 23 26 26 28 28 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31 31 31 30 30 30 30 30 30 30 30 25 25 25 5 12 5 12 5 12 5 12 8 10 18 21 22 19 20 19 20 11 16 11 16 1 5 7 22 15 17 15 17 15 16 18 20 17 20 6 21 22 6 18 21 6 18 21 8 20 8 20 8 19 8 19 39.6922 -67.8877 135.8676 -171.6272 59.9925 70.2356 -58.1447 -51.1352 -179.5155 103.5921 -24.7882 56.2555 -58.668 -45.9878 -174.3676 70.9091 -121.3045 -12.6347 -13.0527 95.6172 122.8881 -10.4229 99.3558 -33.9552 -46.6148 -169.9141 85.713 -36.1309 177.2428 -52.8164 53.7602 -176.299 -98.9809 137.8978 -137.7607 -27.4544 132.8944 23.1059 -26.0295 102.6868 -126.3815 -131.6592 -37.9724 104.677 -19.3779 74.3089 -143.0417 111.6251 3.285 3.2192 -105.1209 -108.7928 3.7154 1.9179 114.4261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00028 0.00032 0.00053 0.00075 0.00086 0.00213 0.00279 0.00341 0.00374 0.00477 0.00498 0.00588 0.00673 0.00699 0.00753 0.00791 0.00897 0.01050 0.01066 0.01114 0.01240 0.01291 0.01425 0.01522 0.01563 0.01842 0.01927 0.01939 0.02088 0.02286 0.02319 0.02450 0.02580 0.02649 0.02909 0.03189 0.03251 0.03360 0.03651 0.03667 0.04163 0.04307 0.04510 0.05419 0.05674 0.06005 0.06104 0.06215 0.06525 0.06632 0.06848 0.07598 0.08301 0.08523 0.09157 0.09990 0.11304 0.12432 0.13718 0.13970 0.16635 0.23485 0.25719 0.27533 0.28851 0.31409 0.33845 0.38286 0.38733 0.44016 0.44362 0.45744 0.46040 0.46206 0.47351 0.47681 0.48833 0.49174 0.49309 0.53733 0.53834 0.53883 0.53891 0.54094 0.78054 1.57033 Angle between quadratic step and forces= 84.54 degrees. 1 2 3 0.00271814 0.00005340 0.00000000 0.00004493 0.00000492 0.00000492 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.65683 2.70157 2.68109 4.89334 2.75222 3.39892 1.81815 1.84555 3.59783 1.81977 2.90163 1.94534 1.84291 1.84973 1.81763 3.45388 1.85162 1.84805 1.83890 1.81884 3.27497 1.86805 3.55785 1.84682 1.84739 3.53613 2.89909 1.94546 2.84383 1.96117 1.81871 3.23072 1.87388 1.88326 1.91398 1.26777 1.87910 1.89075 1.94486 1.74853 1.95071 2.53198 2.78360 2.45815 3.00348 2.83964 2.81764 2.82302 1.95197 1.76850 2.08521 1.79856 1.80785 1.92412 1.84346 1.91386 2.13121 1.82478 2.03206 1.78647 1.82216 1.80236 1.86639 1.85576 2.04492 1.95243 1.86976 1.81214 1.82517 1.90890 1.81433 1.81948 1.61759 2.11122 1.71176 2.10336 2.02733 1.85750 3.11629 3.11902 3.08341 2.97947 3.07528 2.93922 3.11006 3.31849 3.14137 3.31995 0.69276 -1.18486 2.37134 -2.99546 1.04707 1.22584 -1.01482 -0.89248 -3.13314 1.80802 -0.43264 0.98184 -1.02395 -0.80264 -3.04329 1.23760 -2.11716 -0.22052 -0.22781 1.66883 2.14480 -0.18191 1.73409 -0.59263 -0.81358 -2.96556 1.49597 -0.63060 3.09347 -0.92182 0.93829 -3.07700 -1.72754 2.40677 -2.40438 -0.47917 2.31944 0.40327 -0.45430 1.79222 -2.20577 -2.29789 -0.66274 1.82696 -0.33821 1.29693 -2.49655 1.94823 0.05733 0.05619 -1.83471 -1.89879 0.06485 0.03347 1.99711 -0.00000 -0.00008 0.00007 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00004 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00005 0.00001 0.00005 0.00003 -0.00000 0.00005 0.00005 -0.00004 0.00003 -0.00005 0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00005 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00005 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00010 0.00003 0.00005 -0.00002 0.00003 0.00002 0.00001 -0.00005 -0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00002 -0.00003 -0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00006 0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00063 0.00032 0.00038 0.00024 -0.00058 0.00001 0.00006 -0.00129 -0.00007 -0.00156 0.00048 -0.00003 0.00005 -0.00001 -0.00308 0.00018 -0.00005 0.00003 0.00000 0.00137 -0.00009 0.00039 -0.00001 0.00006 -0.00096 -0.00023 0.00000 0.00174 -0.00046 -0.00001 -0.00177 0.00012 0.00033 0.00003 -0.00147 -0.00028 0.00010 0.00024 0.00403 -0.00040 -0.00299 0.00028 0.00047 -0.00011 0.00412 0.00092 -0.00252 0.00006 0.00059 -0.00116 -0.00080 0.00008 0.00085 0.00017 0.00008 0.00101 0.00093 0.00118 0.00040 0.00011 0.00036 -0.00023 0.00011 0.00068 -0.00172 -0.00010 0.00011 0.00014 -0.00003 -0.00009 -0.00009 0.00018 0.00048 0.00078 -0.00069 -0.00077 0.00029 0.00073 0.00049 -0.00037 -0.00004 -0.00126 -0.00037 0.00031 -0.00022 -0.00001 -0.00038 -0.00448 -0.00328 -0.00655 -0.00260 -0.00162 -0.00298 -0.00199 -0.00299 -0.00201 0.00094 0.00192 0.00397 0.00331 -0.00177 -0.00129 -0.00243 -0.00114 -0.00120 -0.00118 -0.00123 0.00741 0.00593 0.00384 0.00236 -0.02088 -0.02073 0.02354 0.02166 -0.00457 -0.00505 -0.00590 -0.00639 -0.00784 -0.00704 0.00821 0.00837 0.01289 0.01274 -0.01284 -0.01245 -0.01371 -0.00707 -0.00661 -0.00819 -0.00526 -0.00480 -0.00637 -0.00032 -0.00013 -0.00050 -0.00031 -0.00168 -0.00178 -0.00171 -0.00181 -0.00001 -0.00063 0.00032 0.00038 0.00024 -0.00057 0.00001 0.00006 -0.00129 -0.00007 -0.00155 0.00048 -0.00003 0.00005 -0.00001 -0.00308 0.00018 -0.00005 0.00003 0.00000 0.00137 -0.00009 0.00039 -0.00001 0.00005 -0.00097 -0.00023 0.00000 0.00174 -0.00046 -0.00001 -0.00177 0.00012 0.00033 0.00003 -0.00147 -0.00028 0.00010 0.00025 0.00403 -0.00040 -0.00299 0.00028 0.00047 -0.00011 0.00410 0.00093 -0.00254 0.00006 0.00059 -0.00116 -0.00080 0.00009 0.00085 0.00016 0.00009 0.00101 0.00094 0.00118 0.00038 0.00011 0.00036 -0.00023 0.00011 0.00068 -0.00173 -0.00011 0.00012 0.00013 -0.00003 -0.00009 -0.00009 0.00017 0.00048 0.00078 -0.00068 -0.00078 0.00029 0.00074 0.00048 -0.00037 -0.00004 -0.00128 -0.00037 0.00032 -0.00022 -0.00000 -0.00037 -0.00448 -0.00329 -0.00656 -0.00260 -0.00162 -0.00297 -0.00199 -0.00300 -0.00201 0.00093 0.00191 0.00397 0.00331 -0.00176 -0.00128 -0.00243 -0.00115 -0.00120 -0.00118 -0.00123 0.00741 0.00592 0.00384 0.00236 -0.02088 -0.02073 0.02355 0.02167 -0.00456 -0.00505 -0.00590 -0.00639 -0.00784 -0.00703 0.00822 0.00837 0.01289 0.01274 -0.01284 -0.01245 -0.01370 -0.00707 -0.00662 -0.00819 -0.00525 -0.00481 -0.00638 -0.00032 -0.00013 -0.00050 -0.00031 -0.00168 -0.00178 -0.00172 -0.00182 2.65682 2.70094 2.68141 4.89372 2.75247 3.39835 1.81816 1.84560 3.59654 1.81969 2.90007 1.94582 1.84288 1.84977 1.81762 3.45081 1.85180 1.84799 1.83893 1.81884 3.27634 1.86797 3.55824 1.84681 1.84745 3.53516 2.89886 1.94547 2.84557 1.96071 1.81870 3.22896 1.87399 1.88359 1.91401 1.26630 1.87881 1.89085 1.94511 1.75256 1.95031 2.52898 2.78388 2.45862 3.00337 2.84374 2.81857 2.82049 1.95203 1.76909 2.08405 1.79776 1.80794 1.92497 1.84362 1.91394 2.13223 1.82571 2.03324 1.78685 1.82228 1.80272 1.86617 1.85587 2.04561 1.95070 1.86965 1.81226 1.82530 1.90887 1.81425 1.81939 1.61777 2.11171 1.71254 2.10267 2.02655 1.85779 3.11702 3.11950 3.08304 2.97943 3.07401 2.93885 3.11039 3.31827 3.14137 3.31957 0.68827 -1.18815 2.36478 -2.99806 1.04545 1.22287 -1.01681 -0.89547 -3.13515 1.80895 -0.43072 0.98582 -1.02064 -0.80440 -3.04457 1.23517 -2.11831 -0.22172 -0.22899 1.66760 2.15221 -0.17599 1.73793 -0.59027 -0.83447 -2.98629 1.51952 -0.60894 3.08891 -0.92688 0.93239 -3.08339 -1.73538 2.39974 -2.39616 -0.47080 2.33233 0.41602 -0.46714 1.77977 -2.21947 -2.30495 -0.66936 1.81877 -0.34346 1.29213 -2.50292 1.94791 0.05720 0.05569 -1.83501 -1.90047 0.06306 0.03176 1.99529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000026 0.012861 0.002734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.108330e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1130.1303952449 31 31 31 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) -0.0360696589 0.000000 1.405933 0.000000 1.429608 2.292627 0.000000 1.418771 2.309102 2.309236 0.000000 2.022219 3.159328 2.687921 2.556308 0.000000 3.645560 3.058657 4.790136 4.429254 3.824655 0.000000 3.307596 3.231086 3.003481 4.719821 3.750694 4.089181 0.000000 3.614095 2.937197 4.971384 3.780843 4.267347 1.997168 5.341169 0.000000 2.589442 2.551293 1.798633 3.164988 4.372706 5.515575 3.674260 5.421960 0.000000 2.669071 2.663060 3.950054 3.247972 2.478575 1.536521 4.071390 2.087080 5.020389 0.000000 3.960805 3.866714 3.176278 4.149383 5.755571 6.893639 5.101461 6.541814 1.543189 6.417337 0.000000 2.550953 2.762541 2.816105 3.892688 2.448809 3.063893 1.536736 4.346215 4.012036 2.717308 5.552279 0.000000 3.519874 2.822738 4.300002 3.089038 5.261530 4.868138 5.976405 3.463768 3.749342 4.519781 4.106163 5.563768 0.000000 2.745347 2.657089 3.728438 1.852891 4.148582 4.588245 5.789202 3.212769 3.808422 3.781323 4.427929 5.067362 1.541660 0.000000 4.928096 3.899523 5.166061 4.998709 6.915003 6.111927 6.244190 5.196683 3.801050 6.206812 3.603830 6.438244 2.522175 3.947090 0.000000 3.578362 2.708683 3.634267 3.825618 5.596793 5.400153 4.922804 4.774914 2.256436 5.278883 2.387603 5.136020 2.340593 3.302266 1.561579 0.000000 4.041626 2.657740 4.694399 4.554296 5.731367 3.871968 4.846010 3.334376 3.998696 4.378331 4.696178 4.831301 2.734110 3.763378 2.475024 2.430676 0.000000 4.102399 2.767562 4.867461 4.921986 5.375066 2.731236 4.183364 2.941980 4.630478 3.676148 5.667162 4.069068 3.905697 4.514108 4.023318 3.695339 1.572764 0.000000 3.645028 2.920547 4.885984 3.366510 4.832598 3.511890 5.975957 1.680074 4.936836 3.301008 5.732587 5.187001 1.999640 2.042125 4.057171 3.867729 2.933745 3.379626 0.000000 4.090346 2.945015 5.222352 4.347698 5.310835 2.840989 5.480669 1.628497 5.123149 3.362426 6.027447 4.903518 2.858707 3.373788 3.949683 3.886200 1.980611 1.990177 1.631822 0.000000 5.063389 4.154426 5.714513 6.200408 5.544177 2.537034 3.750751 4.100446 6.011307 3.869718 7.314827 3.628929 6.156840 6.361016 6.415702 5.821582 4.046403 2.501315 5.273705 3.982342 0.000000 3.684486 2.963616 4.205699 4.949869 4.211465 2.266845 2.305568 3.809560 4.674648 3.054770 6.083186 2.144733 5.423168 5.432978 5.847815 4.926305 3.723218 2.474028 4.817685 3.881217 1.565026 0.000000 1.456412 2.310940 2.384640 2.380461 0.962123 3.046782 3.144912 3.569278 3.874310 1.856136 5.329773 1.827717 4.650803 3.739805 6.168502 4.888683 4.826498 4.419043 4.188933 4.476860 4.683972 3.342263 0.000000 3.449592 3.099889 4.751175 3.960403 3.456333 0.976621 4.606676 1.535476 5.608426 0.978832 6.953083 3.383049 4.617496 4.094734 6.234496 5.516488 4.194821 3.341814 3.092087 2.875829 3.513016 3.100077 2.807826 0.000000 3.401843 3.077363 2.767833 3.823142 5.284881 6.042939 4.357502 5.793732 0.975229 5.693725 0.961847 4.822816 3.658428 4.066332 3.144407 1.733040 3.846609 4.733666 5.114011 5.232930 6.365208 5.169558 4.735043 6.175268 0.000000 3.294035 3.192357 3.375753 4.691335 3.426766 3.329647 0.962978 4.801485 4.251441 3.399586 5.746363 0.979835 5.994401 5.715970 6.519480 5.277163 4.824217 3.924357 5.673103 5.127778 3.147028 1.709625 2.778543 3.879956 4.959548 0.000000 3.478866 3.023727 4.471965 2.790323 4.947707 4.688908 6.252681 3.072853 4.288482 4.156747 4.780818 5.603407 0.977944 0.973107 3.490800 3.233376 3.360046 4.269806 1.534130 2.889663 6.342059 5.613964 4.434098 4.253774 4.368443 6.154876 0.000000 3.999777 2.947889 4.348158 4.130917 5.970246 5.243413 5.466847 4.374793 3.176580 5.264095 3.331693 5.541851 1.875860 3.184438 0.962489 0.988530 1.882732 3.371000 3.326247 3.268898 5.728745 5.052534 5.214153 5.338329 2.721099 5.685585 2.830578 0.000000 4.381259 3.004045 5.197494 4.955671 5.826324 3.317947 4.975834 2.910046 4.758155 4.109108 5.597501 4.824785 3.333374 4.188644 3.386266 3.384895 0.977293 0.977599 2.916638 1.504890 3.421358 3.418488 4.897094 3.729950 4.719044 4.780053 3.756437 2.826363 0.000000 4.037547 3.176382 5.323930 4.037323 5.024933 2.867248 5.896483 1.029430 5.461007 3.045924 6.387866 5.077015 2.877118 2.995044 4.548497 4.405733 2.893826 2.908093 1.029495 1.037805 4.583576 4.384714 4.308591 2.553279 5.668797 5.470851 2.553758 3.829109 2.534628 0.000000 4.139787 3.202789 4.860782 5.250729 4.764905 1.903892 3.272476 3.350278 5.178478 3.102966 6.504538 3.000337 5.266595 5.416897 5.692674 5.007970 3.349306 1.871239 4.441832 3.273002 0.962418 0.991613 3.862283 2.839295 5.564171 2.690026 5.438222 4.939014 2.816343 3.846205 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1496,-1.3782,.8054;.1485,-.3005,-.0975;.653,-2.5265,.1185;1.0176,-1.0911,1.8903;-1.2736,-2.2221,1.968;-2.5805,.9985,.3719;-1.6886,-2.3772,-1.7565;-1.0929,1.9837,1.2693;1.8853,-1.9144,-1.0399;-1.973,.1011,1.4612;3.3841,-1.9669,-1.4036;-2.0638,-1.9382,-.3324;2.2626,1.4303,.6118;1.758,.6056,1.8127;3.1169,1.6098,-1.7545;2.4665,.2373,-1.3916;.6617,1.8563,-1.5633;-.9033,1.7305,-1.6556;.5711,2.2014,1.3487;-.2703,2.6125,.0123;-3.263,1.0125,-2.0715;-2.4374,-.2072,-1.5423;-1.2219,-1.5832,1.2505;-2.2841,1.0155,1.3024;2.5724,-1.4822,-1.5804;-2.3601,-1.8924,-1.2652;1.9336,1.5196,1.5284;2.4024,1.213,-1.2462;-.1741,2.3537,-1.467;-.3181,2.6248,1.049;-2.5102,.7814,-1.5182; 0.4979962 0.4833090 0.3888402 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= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99590624040 -1012.99590624 1 1.009877691058e+03 -4.662574949490e+03 1.509607026606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238158 LenY= 1415072068 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.09% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.35D+01 9.64D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.70D+00 1.69D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.04D-02 1.41D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.31D-04 8.65D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.99D-07 3.65D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.98D-10 1.09D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.59D-13 3.63D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.58D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.397 0.140 93.134 -0.212 -0.448 89.808 110.928 -0.769 110.712 -0.239 -1.980 110.229 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9831.100S Wed Mar 13 18:50:31 2024 -24.64572 -24.64500 -24.64078 -19.17854 -19.15298 -19.15056 -19.14699 -19.13989 -19.13760 -19.13681 -19.13592 -19.13576 -6.85750 -1.20102 -1.15681 -1.15533 -1.08674 -1.04624 -1.04434 -1.03269 -1.03004 -1.02813 -1.02640 -1.01927 -1.01351 -0.58539 -0.58294 -0.57098 -0.56635 -0.56495 -0.55816 -0.55389 -0.55322 -0.54565 -0.54282 -0.52938 -0.50422 -0.49868 -0.45873 -0.44514 -0.43916 -0.43783 -0.43421 -0.41834 -0.41367 -0.41083 -0.40363 -0.39893 -0.39465 -0.38809 -0.38515 -0.37139 -0.36494 -0.35208 -0.34792 -0.34013 -0.33658 -0.33618 -0.33518 -0.33416 -0.33114 -0.02033 -0.00136 0.01153 0.01757 0.03689 0.05151 0.06333 0.07603 0.08391 0.09695 0.10464 0.11147 0.11600 0.12213 0.12798 0.13575 0.14082 0.14777 0.14965 0.15458 0.15621 0.16385 0.16611 0.17544 0.18228 0.18681 0.19498 0.19781 0.20064 0.20547 0.21194 0.21710 0.22224 0.22587 0.22907 0.23155 0.23540 0.24201 0.24495 0.25046 0.25527 0.25671 0.26751 0.26938 0.27187 0.28205 0.28649 0.29110 0.29322 0.29658 0.30410 0.31320 0.31832 0.32595 0.33331 0.33658 0.34803 0.35095 0.36810 0.37802 0.39480 0.40916 0.42015 0.43134 0.43402 0.44290 0.45315 0.45649 0.46833 0.47953 0.49204 0.50153 0.50879 0.51222 0.51547 0.53234 0.53943 0.54545 0.55760 0.56574 0.56875 0.57731 0.58670 0.59387 0.60002 0.60087 0.61517 0.62462 0.63188 0.64257 0.64918 0.65505 0.66365 0.67029 0.69374 0.75665 0.92170 0.92768 0.94178 0.94995 0.95872 0.97253 0.97972 0.99192 1.00167 1.01060 1.01482 1.02082 1.02753 1.03295 1.04724 1.05580 1.06084 1.06374 1.06883 1.07393 1.08014 1.08859 1.09476 1.10518 1.12012 1.12223 1.13667 1.15729 1.18275 1.20609 1.22685 1.23769 1.25065 1.27192 1.27686 1.28755 1.29605 1.29977 1.31999 1.32408 1.34440 1.35437 1.35957 1.36176 1.37942 1.38944 1.39447 1.39830 1.41034 1.42575 1.43942 1.44117 1.45227 1.46003 1.48191 1.51023 1.51614 1.52127 1.53018 1.53898 1.54424 1.56132 1.56470 1.57393 1.58115 1.58226 1.60993 1.62541 1.64223 1.64875 1.66071 1.67216 1.68047 1.70158 1.70776 1.72747 1.76022 1.76605 1.77431 1.78417 1.81588 1.83030 1.85121 1.86367 1.89819 1.96884 2.01939 2.02123 2.02500 2.04176 2.04527 2.06575 2.12468 2.17333 2.17981 2.20317 2.21635 2.22892 2.27079 2.27679 2.30071 2.30800 2.32760 2.35239 2.36683 2.37477 2.40619 2.43612 2.45655 2.46485 2.48255 2.52127 2.54609 2.59453 2.64232 2.65291 2.68491 2.69095 2.70106 2.70883 2.71964 2.74137 2.76228 2.77977 2.81985 2.83928 2.87226 2.94385 3.04952 3.06331 3.07825 3.10126 3.10671 3.11087 3.11373 3.12302 3.12683 3.13982 3.14240 3.14489 3.15310 3.15591 3.16817 3.19151 3.22226 3.28730 3.29375 3.30058 3.30901 3.31630 3.32431 3.32745 3.34279 3.35548 3.49655 3.51602 3.65402 3.66157 3.67726 3.68965 3.71653 3.72469 3.75621 3.78587 3.81045 3.81782 3.83151 3.84835 3.86234 3.87568 3.87960 3.88265 3.88985 3.89754 3.89923 3.90944 3.92391 3.92537 3.93284 3.93984 3.96875 3.97113 4.10207 4.23047 4.24470 4.36830 4.65315 4.69810 4.97234 4.98734 4.99826 5.00444 5.00805 5.01840 5.03548 5.10773 5.21775 5.31708 5.38544 5.38823 5.39787 5.40884 5.44143 5.45430 5.49386 5.56521 5.63379 5.64551 5.65432 5.65683 5.66397 5.68355 5.70475 5.72672 5.73210 6.34781 6.39651 6.39860 6.42814 6.52226 6.56893 6.61221 6.64587 6.68532 14.56536 49.87021 49.87951 49.88639 49.89671 49.90972 49.93120 49.93404 49.95764 49.98366 66.84685 66.85553 66.87624 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.799121 -0.346643 -0.404082 -0.369079 0.286965 0.317260 0.266443 0.490290 0.307829 0.341681 0.272862 0.360143 0.347826 0.285205 0.301888 0.436285 0.355961 0.363098 0.507710 0.472270 0.303470 0.438041 -0.780841 -0.598044 -0.609673 -0.619730 -0.601536 -0.770128 -0.630738 -0.748739 -0.775112 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.799121 -0.346643 -0.404082 -0.369079 -0.493875 0.060897 -0.028982 0.006857 0.031494 -0.031956 0.088321 0.721530 -0.033602 -0.00000 4.05239147e-01 -4.69299553e-01 -1.11795266e+00 9.53974710e+01 1.39787632e-01 9.31343452e+01 -2.11504140e-01 -4.47893644e-01 8.98075326e+01 -4.7004 0.0005 0.0006 0.0010 1.6577 4.3259 29.1107 35.0785 53.9012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1066 35.0768 53.8994 71.4866 75.4171 81.3893 91.2886 100.0464 108.1001 122.0295 140.5264 149.9420 153.1000 173.0933 180.9018 188.7866 198.9846 208.7355 213.6352 231.6420 284.6057 286.6837 307.3241 313.4881 328.2681 338.4215 352.1559 357.6960 369.1648 381.2851 386.5605 418.1987 432.3111 463.3813 484.3901 493.5245 508.8051 519.8718 563.2072 598.3268 629.2449 661.0140 703.8680 712.7550 721.8533 738.9757 786.4849 791.8220 828.3446 841.3486 876.1338 954.4840 969.1757 979.4189 998.8539 1005.0516 1062.0780 1067.3615 1168.0019 1424.2765 1644.0449 1648.0717 1662.5071 1677.5914 1682.1579 1709.8997 1732.1540 1815.7186 1877.4876 2457.3351 2582.5108 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 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4.357502 5.793732 0.975229 5.693725 0.961847 4.822816 3.658428 4.066332 3.144407 1.733040 3.846609 4.733666 5.114011 5.232930 6.365208 5.169558 4.735043 6.175268 0.000000 3.294035 3.192357 3.375753 4.691335 3.426766 3.329647 0.962978 4.801485 4.251441 3.399586 5.746363 0.979835 5.994401 5.715970 6.519480 5.277163 4.824217 3.924357 5.673103 5.127778 3.147028 1.709625 2.778543 3.879956 4.959548 0.000000 3.478866 3.023727 4.471965 2.790323 4.947707 4.688908 6.252681 3.072853 4.288482 4.156747 4.780818 5.603407 0.977944 0.973107 3.490800 3.233376 3.360046 4.269806 1.534130 2.889663 6.342059 5.613964 4.434098 4.253774 4.368443 6.154876 0.000000 3.999777 2.947889 4.348158 4.130917 5.970246 5.243413 5.466847 4.374793 3.176580 5.264095 3.331693 5.541851 1.875860 3.184438 0.962489 0.988530 1.882732 3.371000 3.326247 3.268898 5.728745 5.052534 5.214153 5.338329 2.721099 5.685585 2.830578 0.000000 4.381259 3.004045 5.197494 4.955671 5.826324 3.317947 4.975834 2.910046 4.758155 4.109108 5.597501 4.824785 3.333374 4.188644 3.386266 3.384895 0.977293 0.977599 2.916638 1.504890 3.421358 3.418488 4.897094 3.729950 4.719044 4.780053 3.756437 2.826363 0.000000 4.037547 3.176382 5.323930 4.037323 5.024933 2.867248 5.896483 1.029430 5.461007 3.045924 6.387866 5.077015 2.877118 2.995044 4.548497 4.405733 2.893826 2.908093 1.029495 1.037805 4.583576 4.384714 4.308591 2.553279 5.668797 5.470851 2.553758 3.829109 2.534628 0.000000 4.139787 3.202789 4.860782 5.250729 4.764905 1.903892 3.272476 3.350278 5.178478 3.102966 6.504538 3.000337 5.266595 5.416897 5.692674 5.007970 3.349306 1.871239 4.441832 3.273002 0.962418 0.991613 3.862283 2.839295 5.564171 2.690026 5.438222 4.939014 2.816343 3.846205 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1496,-1.3782,.8054;.1485,-.3005,-.0975;.653,-2.5265,.1185;1.0176,-1.0911,1.8903;-1.2736,-2.2221,1.968;-2.5805,.9985,.3719;-1.6886,-2.3772,-1.7565;-1.0929,1.9837,1.2693;1.8853,-1.9144,-1.0399;-1.973,.1011,1.4612;3.3841,-1.9669,-1.4036;-2.0638,-1.9382,-.3324;2.2626,1.4303,.6118;1.758,.6056,1.8127;3.1169,1.6098,-1.7545;2.4665,.2373,-1.3916;.6617,1.8563,-1.5633;-.9033,1.7305,-1.6556;.5711,2.2014,1.3487;-.2703,2.6125,.0123;-3.263,1.0125,-2.0715;-2.4374,-.2072,-1.5423;-1.2219,-1.5832,1.2505;-2.2841,1.0155,1.3024;2.5724,-1.4822,-1.5804;-2.3601,-1.8924,-1.2652;1.9336,1.5196,1.5284;2.4024,1.213,-1.2462;-.1741,2.3537,-1.467;-.3181,2.6248,1.049;-2.5102,.7814,-1.5182; 0.4979962 0.4833090 0.3888402 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= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99590624041 -1012.99590624 1 1.009877679063e+03 -4.662574946524e+03 1.509607035635e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238158 LenY= 1415072068 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. PT90.800S Wed Mar 13 18:50:43 2024 -24.64572 -24.64500 -24.64078 -19.17854 -19.15298 -19.15056 -19.14699 -19.13989 -19.13760 -19.13681 -19.13592 -19.13576 -6.85750 -1.20102 -1.15681 -1.15533 -1.08674 -1.04624 -1.04434 -1.03269 -1.03004 -1.02813 -1.02640 -1.01927 -1.01351 -0.58539 -0.58294 -0.57098 -0.56635 -0.56495 -0.55816 -0.55389 -0.55322 -0.54565 -0.54282 -0.52938 -0.50422 -0.49868 -0.45873 -0.44514 -0.43916 -0.43783 -0.43421 -0.41834 -0.41367 -0.41083 -0.40363 -0.39893 -0.39465 -0.38809 -0.38515 -0.37139 -0.36494 -0.35208 -0.34792 -0.34013 -0.33658 -0.33618 -0.33518 -0.33416 -0.33114 -0.02033 -0.00136 0.01153 0.01757 0.03689 0.05151 0.06333 0.07603 0.08391 0.09695 0.10464 0.11147 0.11600 0.12213 0.12798 0.13575 0.14082 0.14777 0.14965 0.15458 0.15621 0.16385 0.16611 0.17544 0.18228 0.18681 0.19498 0.19781 0.20064 0.20547 0.21194 0.21710 0.22224 0.22587 0.22907 0.23155 0.23540 0.24201 0.24495 0.25046 0.25527 0.25671 0.26751 0.26938 0.27187 0.28205 0.28649 0.29110 0.29322 0.29658 0.30410 0.31320 0.31832 0.32595 0.33331 0.33658 0.34803 0.35095 0.36810 0.37802 0.39480 0.40916 0.42015 0.43134 0.43402 0.44290 0.45315 0.45649 0.46833 0.47953 0.49204 0.50153 0.50879 0.51222 0.51547 0.53234 0.53943 0.54545 0.55760 0.56574 0.56875 0.57731 0.58670 0.59387 0.60002 0.60087 0.61517 0.62462 0.63188 0.64257 0.64918 0.65505 0.66365 0.67029 0.69374 0.75665 0.92170 0.92768 0.94178 0.94995 0.95872 0.97253 0.97972 0.99192 1.00167 1.01060 1.01482 1.02082 1.02753 1.03295 1.04724 1.05580 1.06084 1.06374 1.06883 1.07393 1.08014 1.08859 1.09476 1.10518 1.12012 1.12223 1.13667 1.15729 1.18275 1.20609 1.22685 1.23769 1.25065 1.27192 1.27686 1.28755 1.29605 1.29977 1.31999 1.32408 1.34440 1.35437 1.35957 1.36176 1.37942 1.38944 1.39447 1.39830 1.41034 1.42575 1.43942 1.44117 1.45227 1.46003 1.48191 1.51023 1.51614 1.52127 1.53018 1.53898 1.54424 1.56132 1.56470 1.57393 1.58115 1.58226 1.60993 1.62541 1.64223 1.64875 1.66071 1.67216 1.68047 1.70158 1.70776 1.72747 1.76022 1.76605 1.77431 1.78417 1.81588 1.83030 1.85121 1.86367 1.89819 1.96884 2.01939 2.02123 2.02500 2.04176 2.04527 2.06575 2.12468 2.17333 2.17981 2.20317 2.21635 2.22892 2.27079 2.27679 2.30071 2.30800 2.32760 2.35239 2.36683 2.37477 2.40619 2.43612 2.45655 2.46485 2.48255 2.52127 2.54609 2.59453 2.64232 2.65291 2.68491 2.69095 2.70106 2.70883 2.71964 2.74137 2.76228 2.77977 2.81985 2.83928 2.87226 2.94385 3.04952 3.06331 3.07825 3.10126 3.10671 3.11087 3.11373 3.12302 3.12683 3.13982 3.14240 3.14489 3.15310 3.15591 3.16817 3.19151 3.22226 3.28730 3.29375 3.30058 3.30901 3.31630 3.32431 3.32745 3.34279 3.35548 3.49655 3.51602 3.65402 3.66157 3.67726 3.68965 3.71653 3.72469 3.75621 3.78587 3.81045 3.81782 3.83151 3.84835 3.86234 3.87568 3.87960 3.88265 3.88985 3.89754 3.89923 3.90944 3.92391 3.92537 3.93284 3.93984 3.96875 3.97113 4.10207 4.23047 4.24470 4.36830 4.65315 4.69810 4.97234 4.98734 4.99826 5.00444 5.00805 5.01840 5.03548 5.10773 5.21775 5.31708 5.38544 5.38823 5.39787 5.40884 5.44143 5.45431 5.49386 5.56521 5.63379 5.64551 5.65432 5.65683 5.66397 5.68355 5.70475 5.72672 5.73210 6.34781 6.39651 6.39860 6.42814 6.52226 6.56893 6.61221 6.64587 6.68532 14.56536 49.87021 49.87951 49.88639 49.89671 49.90972 49.93120 49.93404 49.95764 49.98366 66.84685 66.85553 66.87624 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.799121 -0.346643 -0.404082 -0.369079 0.286965 0.317259 0.266443 0.490290 0.307829 0.341681 0.272862 0.360143 0.347826 0.285205 0.301888 0.436285 0.355960 0.363098 0.507710 0.472270 0.303470 0.438041 -0.780841 -0.598043 -0.609673 -0.619730 -0.601536 -0.770128 -0.630737 -0.748740 -0.775112 -0.00000 1.0300 -1.1928 -2.8415 3.2493 -68.1700 -85.4693 -80.3366 -0.8469 -3.6961 -5.0238 9.8219 -7.4773 -2.3446 -0.8469 -3.6961 -5.0238 56.2744 -36.6378 -8.9092 10.9677 3.8553 -52.4101 -13.6385 -15.6166 -4.3809 9.3604 -1312.4358 -1505.0773 -882.2015 -117.7831 -34.5815 -2.1522 -9.2811 18.0135 -36.9886 -449.7241 -364.5543 -385.2347 -90.3482 -48.2623 23.6093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-062 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9959062 RMSD=3.890e-09 Dipole=-0.0257272,-0.1958239,1.2630389 Quadrupole=3.871923,-2.2712927,-1.6006303,3.2456711,-6.1538621,2.402426 PG=C01[X(B1F3H18O9)] 0 0.1806850207 -1.4957791452 -0.4383689275 0 -0.0301082111 -0.236840447 0.1509419931 0 0.2210243172 -2.4694394668 0.6076414279 0 -0.9042708784 -1.8084493555 -1.297449742 0 1.5859419437 -2.227162911 -1.6952307543 0 1.9747350053 1.5574937428 -1.3038255121 0 2.6559389543 -1.1084429157 1.7210945065 0 0.1117098907 1.7664020216 -1.9924278314 0 -0.9296557547 -1.8975215726 1.8661827185 0 1.5316928762 0.2373433499 -1.9532960534 0 -2.2368207936 -2.2487361764 2.6073980045 0 2.6120751029 -1.0425981557 0.1863968069 0 -2.6935717716 0.5350592913 -0.3762967526 0 -2.1513453669 -0.4450265803 -1.4356062186 0 -3.142554886 1.1892346384 2.0178283656 0 -2.1371404958 0.0083988798 1.8353518838 0 -0.9867959252 2.0350616376 1.1443170628 0 0.5196177193 2.3825408539 0.8552435046 0 -1.5152672909 1.479107343 -1.6873772813 0 -0.6488456008 2.4972923988 -0.7517189342 0 3.0171307543 2.5104185077 0.80375269 0 2.5766566215 1.0086772753 0.8116117953 0 1.4434676248 -1.4392477307 -1.1617781985 0 1.5365644394 1.2047730067 -2.1021886883 0 -1.6200152785 -1.5281987877 2.4476250475 0 3.0293959683 -0.6320775577 0.9721398089 0 -2.57537752 0.4256985571 -1.3408922734 0 -2.433323859 0.8696608516 1.4510406331 0 -0.3984876039 2.6897854807 0.7196616797 0 -0.785019503 2.203040105 -1.7375747226 0 2.3047665011 1.9214628611 0.5355789613 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1807,-1.4958,-.4384;-.0301,-.2368,.1509;.221,-2.4694,.6076;-.9043,-1.8084,-1.2974;1.5859,-2.2272,-1.6952;1.9747,1.5575,-1.3038;2.6559,-1.1084,1.7211;.1117,1.7664,-1.9924;-.9297,-1.8975,1.8662;1.5317,.2373,-1.9533;-2.2368,-2.2487,2.6074;2.6121,-1.0426,.1864;-2.6936,.5351,-.3763;-2.1513,-.445,-1.4356;-3.1426,1.1892,2.0178;-2.1371,.0084,1.8354;-.9868,2.0351,1.1443;.5196,2.3825,.8552;-1.5153,1.4791,-1.6874;-.6488,2.4973,-.7517;3.0171,2.5104,.8038;2.5767,1.0087,.8116;1.4435,-1.4392,-1.1618;1.5366,1.2048,-2.1022;-1.62,-1.5282,2.4476;3.0294,-.6321,.9721;-2.5754,.4257,-1.3409;-2.4333,.8697,1.451;-.3985,2.6898,.7197;-.785,2.203,-1.7376;2.3048,1.9215,.5356; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1130.1303952449 31 31 31 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) -0.0360696589 0.000000 1.405933 0.000000 1.429608 2.292627 0.000000 1.418771 2.309102 2.309236 0.000000 2.022219 3.159328 2.687921 2.556308 0.000000 3.645560 3.058657 4.790136 4.429254 3.824655 0.000000 3.307596 3.231086 3.003481 4.719821 3.750694 4.089181 0.000000 3.614095 2.937197 4.971384 3.780843 4.267347 1.997168 5.341169 0.000000 2.589442 2.551293 1.798633 3.164988 4.372706 5.515575 3.674260 5.421960 0.000000 2.669071 2.663060 3.950054 3.247972 2.478575 1.536521 4.071390 2.087080 5.020389 0.000000 3.960805 3.866714 3.176278 4.149383 5.755571 6.893639 5.101461 6.541814 1.543189 6.417337 0.000000 2.550953 2.762541 2.816105 3.892688 2.448809 3.063893 1.536736 4.346215 4.012036 2.717308 5.552279 0.000000 3.519874 2.822738 4.300002 3.089038 5.261530 4.868138 5.976405 3.463768 3.749342 4.519781 4.106163 5.563768 0.000000 2.745347 2.657089 3.728438 1.852891 4.148582 4.588245 5.789202 3.212769 3.808422 3.781323 4.427929 5.067362 1.541660 0.000000 4.928096 3.899523 5.166061 4.998709 6.915003 6.111927 6.244190 5.196683 3.801050 6.206812 3.603830 6.438244 2.522175 3.947090 0.000000 3.578362 2.708683 3.634267 3.825618 5.596793 5.400153 4.922804 4.774914 2.256436 5.278883 2.387603 5.136020 2.340593 3.302266 1.561579 0.000000 4.041626 2.657740 4.694399 4.554296 5.731367 3.871968 4.846010 3.334376 3.998696 4.378331 4.696178 4.831301 2.734110 3.763378 2.475024 2.430676 0.000000 4.102399 2.767562 4.867461 4.921986 5.375066 2.731236 4.183364 2.941980 4.630478 3.676148 5.667162 4.069068 3.905697 4.514108 4.023318 3.695339 1.572764 0.000000 3.645028 2.920547 4.885984 3.366510 4.832598 3.511890 5.975957 1.680074 4.936836 3.301008 5.732587 5.187001 1.999640 2.042125 4.057171 3.867729 2.933745 3.379626 0.000000 4.090346 2.945015 5.222352 4.347698 5.310835 2.840989 5.480669 1.628497 5.123149 3.362426 6.027447 4.903518 2.858707 3.373788 3.949683 3.886200 1.980611 1.990177 1.631822 0.000000 5.063389 4.154426 5.714513 6.200408 5.544177 2.537034 3.750751 4.100446 6.011307 3.869718 7.314827 3.628929 6.156840 6.361016 6.415702 5.821582 4.046403 2.501315 5.273705 3.982342 0.000000 3.684486 2.963616 4.205699 4.949869 4.211465 2.266845 2.305568 3.809560 4.674648 3.054770 6.083186 2.144733 5.423168 5.432978 5.847815 4.926305 3.723218 2.474028 4.817685 3.881217 1.565026 0.000000 1.456412 2.310940 2.384640 2.380461 0.962123 3.046782 3.144912 3.569278 3.874310 1.856136 5.329773 1.827717 4.650803 3.739805 6.168502 4.888683 4.826498 4.419043 4.188933 4.476860 4.683972 3.342263 0.000000 3.449592 3.099889 4.751175 3.960403 3.456333 0.976621 4.606676 1.535476 5.608426 0.978832 6.953083 3.383049 4.617496 4.094734 6.234496 5.516488 4.194821 3.341814 3.092087 2.875829 3.513016 3.100077 2.807826 0.000000 3.401843 3.077363 2.767833 3.823142 5.284881 6.042939 4.357502 5.793732 0.975229 5.693725 0.961847 4.822816 3.658428 4.066332 3.144407 1.733040 3.846609 4.733666 5.114011 5.232930 6.365208 5.169558 4.735043 6.175268 0.000000 3.294035 3.192357 3.375753 4.691335 3.426766 3.329647 0.962978 4.801485 4.251441 3.399586 5.746363 0.979835 5.994401 5.715970 6.519480 5.277163 4.824217 3.924357 5.673103 5.127778 3.147028 1.709625 2.778543 3.879956 4.959548 0.000000 3.478866 3.023727 4.471965 2.790323 4.947707 4.688908 6.252681 3.072853 4.288482 4.156747 4.780818 5.603407 0.977944 0.973107 3.490800 3.233376 3.360046 4.269806 1.534130 2.889663 6.342059 5.613964 4.434098 4.253774 4.368443 6.154876 0.000000 3.999777 2.947889 4.348158 4.130917 5.970246 5.243413 5.466847 4.374793 3.176580 5.264095 3.331693 5.541851 1.875860 3.184438 0.962489 0.988530 1.882732 3.371000 3.326247 3.268898 5.728745 5.052534 5.214153 5.338329 2.721099 5.685585 2.830578 0.000000 4.381259 3.004045 5.197494 4.955671 5.826324 3.317947 4.975834 2.910046 4.758155 4.109108 5.597501 4.824785 3.333374 4.188644 3.386266 3.384895 0.977293 0.977599 2.916638 1.504890 3.421358 3.418488 4.897094 3.729950 4.719044 4.780053 3.756437 2.826363 0.000000 4.037547 3.176382 5.323930 4.037323 5.024933 2.867248 5.896483 1.029430 5.461007 3.045924 6.387866 5.077015 2.877118 2.995044 4.548497 4.405733 2.893826 2.908093 1.029495 1.037805 4.583576 4.384714 4.308591 2.553279 5.668797 5.470851 2.553758 3.829109 2.534628 0.000000 4.139787 3.202789 4.860782 5.250729 4.764905 1.903892 3.272476 3.350278 5.178478 3.102966 6.504538 3.000337 5.266595 5.416897 5.692674 5.007970 3.349306 1.871239 4.441832 3.273002 0.962418 0.991613 3.862283 2.839295 5.564171 2.690026 5.438222 4.939014 2.816343 3.846205 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1496,-1.3782,.8054;.1485,-.3005,-.0975;.653,-2.5265,.1185;1.0176,-1.0911,1.8903;-1.2736,-2.2221,1.968;-2.5805,.9985,.3719;-1.6886,-2.3772,-1.7565;-1.0929,1.9837,1.2693;1.8853,-1.9144,-1.0399;-1.973,.1011,1.4612;3.3841,-1.9669,-1.4036;-2.0638,-1.9382,-.3324;2.2626,1.4303,.6118;1.758,.6056,1.8127;3.1169,1.6098,-1.7545;2.4665,.2373,-1.3916;.6617,1.8563,-1.5633;-.9033,1.7305,-1.6556;.5711,2.2014,1.3487;-.2703,2.6125,.0123;-3.263,1.0125,-2.0715;-2.4374,-.2072,-1.5423;-1.2219,-1.5832,1.2505;-2.2841,1.0155,1.3024;2.5724,-1.4822,-1.5804;-2.3601,-1.8924,-1.2652;1.9336,1.5196,1.5284;2.4024,1.213,-1.2462;-.1741,2.3537,-1.467;-.3181,2.6248,1.049;-2.5102,.7814,-1.5182; 0.4979962 0.4833090 0.3888402 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= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99590624041 -1012.99590624 1 1.009877679063e+03 -4.662574946524e+03 1.509607035635e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238158 LenY= 1415072068 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. PT5761.200S Wed Mar 13 19:04:26 2024 -24.64572 -24.64500 -24.64078 -19.17854 -19.15298 -19.15056 -19.14699 -19.13989 -19.13760 -19.13681 -19.13592 -19.13576 -6.85750 -1.20102 -1.15681 -1.15533 -1.08674 -1.04624 -1.04434 -1.03269 -1.03004 -1.02813 -1.02640 -1.01927 -1.01351 -0.58539 -0.58294 -0.57098 -0.56635 -0.56495 -0.55816 -0.55389 -0.55322 -0.54565 -0.54282 -0.52938 -0.50422 -0.49868 -0.45873 -0.44514 -0.43916 -0.43783 -0.43421 -0.41834 -0.41367 -0.41083 -0.40363 -0.39893 -0.39465 -0.38809 -0.38515 -0.37139 -0.36494 -0.35208 -0.34792 -0.34013 -0.33658 -0.33618 -0.33518 -0.33416 -0.33114 -0.02033 -0.00136 0.01153 0.01757 0.03689 0.05151 0.06333 0.07603 0.08391 0.09695 0.10464 0.11147 0.11600 0.12213 0.12798 0.13575 0.14082 0.14777 0.14965 0.15458 0.15621 0.16385 0.16611 0.17544 0.18228 0.18681 0.19498 0.19781 0.20064 0.20547 0.21194 0.21710 0.22224 0.22587 0.22907 0.23155 0.23540 0.24201 0.24495 0.25046 0.25527 0.25671 0.26751 0.26938 0.27187 0.28205 0.28649 0.29110 0.29322 0.29658 0.30410 0.31320 0.31832 0.32595 0.33331 0.33658 0.34803 0.35095 0.36810 0.37802 0.39480 0.40916 0.42015 0.43134 0.43402 0.44290 0.45315 0.45649 0.46833 0.47953 0.49204 0.50153 0.50879 0.51222 0.51547 0.53234 0.53943 0.54545 0.55760 0.56574 0.56875 0.57731 0.58670 0.59387 0.60002 0.60087 0.61517 0.62462 0.63188 0.64257 0.64918 0.65505 0.66365 0.67029 0.69374 0.75665 0.92170 0.92768 0.94178 0.94995 0.95872 0.97253 0.97972 0.99192 1.00167 1.01060 1.01482 1.02082 1.02753 1.03295 1.04724 1.05580 1.06084 1.06374 1.06883 1.07393 1.08014 1.08859 1.09476 1.10518 1.12012 1.12223 1.13667 1.15729 1.18275 1.20609 1.22685 1.23769 1.25065 1.27192 1.27686 1.28755 1.29605 1.29977 1.31999 1.32408 1.34440 1.35437 1.35957 1.36176 1.37942 1.38944 1.39447 1.39830 1.41034 1.42575 1.43942 1.44117 1.45227 1.46003 1.48191 1.51023 1.51614 1.52127 1.53018 1.53898 1.54424 1.56132 1.56470 1.57393 1.58115 1.58226 1.60993 1.62541 1.64223 1.64875 1.66071 1.67216 1.68047 1.70158 1.70776 1.72747 1.76022 1.76605 1.77431 1.78417 1.81588 1.83030 1.85121 1.86367 1.89819 1.96884 2.01939 2.02123 2.02500 2.04176 2.04527 2.06575 2.12468 2.17333 2.17981 2.20317 2.21635 2.22892 2.27079 2.27679 2.30071 2.30800 2.32760 2.35239 2.36683 2.37477 2.40619 2.43612 2.45655 2.46485 2.48255 2.52127 2.54609 2.59453 2.64232 2.65291 2.68491 2.69095 2.70106 2.70883 2.71964 2.74137 2.76228 2.77977 2.81985 2.83928 2.87226 2.94385 3.04952 3.06331 3.07825 3.10126 3.10671 3.11087 3.11373 3.12302 3.12683 3.13982 3.14240 3.14489 3.15310 3.15591 3.16817 3.19151 3.22226 3.28730 3.29375 3.30058 3.30901 3.31630 3.32431 3.32745 3.34279 3.35548 3.49655 3.51602 3.65402 3.66157 3.67726 3.68965 3.71653 3.72469 3.75621 3.78587 3.81045 3.81782 3.83151 3.84835 3.86234 3.87568 3.87960 3.88265 3.88985 3.89754 3.89923 3.90944 3.92391 3.92537 3.93284 3.93984 3.96875 3.97113 4.10207 4.23047 4.24470 4.36830 4.65315 4.69810 4.97234 4.98734 4.99826 5.00444 5.00805 5.01840 5.03548 5.10773 5.21775 5.31708 5.38544 5.38823 5.39787 5.40884 5.44143 5.45431 5.49386 5.56521 5.63379 5.64551 5.65432 5.65683 5.66397 5.68355 5.70475 5.72672 5.73210 6.34781 6.39651 6.39860 6.42814 6.52226 6.56893 6.61221 6.64587 6.68532 14.56536 49.87021 49.87951 49.88639 49.89671 49.90972 49.93120 49.93404 49.95764 49.98366 66.84685 66.85553 66.87624 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.799121 -0.346643 -0.404082 -0.369079 0.286965 0.317259 0.266443 0.490290 0.307829 0.341681 0.272862 0.360143 0.347826 0.285205 0.301888 0.436285 0.355960 0.363098 0.507710 0.472270 0.303470 0.438041 -0.780841 -0.598043 -0.609673 -0.619730 -0.601536 -0.770128 -0.630737 -0.748740 -0.775112 -0.00000 1.0300 -1.1928 -2.8415 3.2493 -68.1700 -85.4693 -80.3366 -0.8469 -3.6961 -5.0238 9.8219 -7.4773 -2.3446 -0.8469 -3.6961 -5.0238 56.2744 -36.6378 -8.9092 10.9677 3.8553 -52.4101 -13.6385 -15.6166 -4.3809 9.3604 -1312.4358 -1505.0773 -882.2015 -117.7831 -34.5815 -2.1522 -9.2811 18.0135 -36.9886 -449.7241 -364.5543 -385.2347 -90.3482 -48.2623 23.6093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-062 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9959062 RMSD=3.890e-09 Dipole=-0.0257272,-0.1958239,1.2630389 Quadrupole=3.871923,-2.2712927,-1.6006303,3.2456711,-6.1538621,2.402426 PG=C01 [X(B1F3H18O9)] 0 0.1806850207 -1.4957791452 -0.4383689275 0 -0.0301082111 -0.236840447 0.1509419931 0 0.2210243172 -2.4694394668 0.6076414279 0 -0.9042708784 -1.8084493555 -1.297449742 0 1.5859419437 -2.227162911 -1.6952307543 0 1.9747350053 1.5574937428 -1.3038255121 0 2.6559389543 -1.1084429157 1.7210945065 0 0.1117098907 1.7664020216 -1.9924278314 0 -0.9296557547 -1.8975215726 1.8661827185 0 1.5316928762 0.2373433499 -1.9532960534 0 -2.2368207936 -2.2487361764 2.6073980045 0 2.6120751029 -1.0425981557 0.1863968069 0 -2.6935717716 0.5350592913 -0.3762967526 0 -2.1513453669 -0.4450265803 -1.4356062186 0 -3.142554886 1.1892346384 2.0178283656 0 -2.1371404958 0.0083988798 1.8353518838 0 -0.9867959252 2.0350616376 1.1443170628 0 0.5196177193 2.3825408539 0.8552435046 0 -1.5152672909 1.479107343 -1.6873772813 0 -0.6488456008 2.4972923988 -0.7517189342 0 3.0171307543 2.5104185077 0.80375269 0 2.5766566215 1.0086772753 0.8116117953 0 1.4434676248 -1.4392477307 -1.1617781985 0 1.5365644394 1.2047730067 -2.1021886883 0 -1.6200152785 -1.5281987877 2.4476250475 0 3.0293959683 -0.6320775577 0.9721398089 0 -2.57537752 0.4256985571 -1.3408922734 0 -2.433323859 0.8696608516 1.4510406331 0 -0.3984876039 2.6897854807 0.7196616797 0 -0.785019503 2.203040105 -1.7375747226 0 2.3047665011 1.9214628611 0.5355789613 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1807,-1.4958,-.4384;-.0301,-.2368,.1509;.221,-2.4694,.6076;-.9043,-1.8084,-1.2974;1.5859,-2.2272,-1.6952;1.9747,1.5575,-1.3038;2.6559,-1.1084,1.7211;.1117,1.7664,-1.9924;-.9297,-1.8975,1.8662;1.5317,.2373,-1.9533;-2.2368,-2.2487,2.6074;2.6121,-1.0426,.1864;-2.6936,.5351,-.3763;-2.1513,-.445,-1.4356;-3.1426,1.1892,2.0178;-2.1371,.0084,1.8354;-.9868,2.0351,1.1443;.5196,2.3825,.8552;-1.5153,1.4791,-1.6874;-.6488,2.4973,-.7517;3.0171,2.5104,.8038;2.5767,1.0087,.8116;1.4435,-1.4392,-1.1618;1.5366,1.2048,-2.1022;-1.62,-1.5282,2.4476;3.0294,-.6321,.9721;-2.5754,.4257,-1.3409;-2.4333,.8697,1.451;-.3985,2.6898,.7197;-.785,2.203,-1.7376;2.3048,1.9215,.5356; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1130.1303952449 31 31 31 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) -0.0360696589 0.000000 1.405933 0.000000 1.429608 2.292627 0.000000 1.418771 2.309102 2.309236 0.000000 2.022219 3.159328 2.687921 2.556308 0.000000 3.645560 3.058657 4.790136 4.429254 3.824655 0.000000 3.307596 3.231086 3.003481 4.719821 3.750694 4.089181 0.000000 3.614095 2.937197 4.971384 3.780843 4.267347 1.997168 5.341169 0.000000 2.589442 2.551293 1.798633 3.164988 4.372706 5.515575 3.674260 5.421960 0.000000 2.669071 2.663060 3.950054 3.247972 2.478575 1.536521 4.071390 2.087080 5.020389 0.000000 3.960805 3.866714 3.176278 4.149383 5.755571 6.893639 5.101461 6.541814 1.543189 6.417337 0.000000 2.550953 2.762541 2.816105 3.892688 2.448809 3.063893 1.536736 4.346215 4.012036 2.717308 5.552279 0.000000 3.519874 2.822738 4.300002 3.089038 5.261530 4.868138 5.976405 3.463768 3.749342 4.519781 4.106163 5.563768 0.000000 2.745347 2.657089 3.728438 1.852891 4.148582 4.588245 5.789202 3.212769 3.808422 3.781323 4.427929 5.067362 1.541660 0.000000 4.928096 3.899523 5.166061 4.998709 6.915003 6.111927 6.244190 5.196683 3.801050 6.206812 3.603830 6.438244 2.522175 3.947090 0.000000 3.578362 2.708683 3.634267 3.825618 5.596793 5.400153 4.922804 4.774914 2.256436 5.278883 2.387603 5.136020 2.340593 3.302266 1.561579 0.000000 4.041626 2.657740 4.694399 4.554296 5.731367 3.871968 4.846010 3.334376 3.998696 4.378331 4.696178 4.831301 2.734110 3.763378 2.475024 2.430676 0.000000 4.102399 2.767562 4.867461 4.921986 5.375066 2.731236 4.183364 2.941980 4.630478 3.676148 5.667162 4.069068 3.905697 4.514108 4.023318 3.695339 1.572764 0.000000 3.645028 2.920547 4.885984 3.366510 4.832598 3.511890 5.975957 1.680074 4.936836 3.301008 5.732587 5.187001 1.999640 2.042125 4.057171 3.867729 2.933745 3.379626 0.000000 4.090346 2.945015 5.222352 4.347698 5.310835 2.840989 5.480669 1.628497 5.123149 3.362426 6.027447 4.903518 2.858707 3.373788 3.949683 3.886200 1.980611 1.990177 1.631822 0.000000 5.063389 4.154426 5.714513 6.200408 5.544177 2.537034 3.750751 4.100446 6.011307 3.869718 7.314827 3.628929 6.156840 6.361016 6.415702 5.821582 4.046403 2.501315 5.273705 3.982342 0.000000 3.684486 2.963616 4.205699 4.949869 4.211465 2.266845 2.305568 3.809560 4.674648 3.054770 6.083186 2.144733 5.423168 5.432978 5.847815 4.926305 3.723218 2.474028 4.817685 3.881217 1.565026 0.000000 1.456412 2.310940 2.384640 2.380461 0.962123 3.046782 3.144912 3.569278 3.874310 1.856136 5.329773 1.827717 4.650803 3.739805 6.168502 4.888683 4.826498 4.419043 4.188933 4.476860 4.683972 3.342263 0.000000 3.449592 3.099889 4.751175 3.960403 3.456333 0.976621 4.606676 1.535476 5.608426 0.978832 6.953083 3.383049 4.617496 4.094734 6.234496 5.516488 4.194821 3.341814 3.092087 2.875829 3.513016 3.100077 2.807826 0.000000 3.401843 3.077363 2.767833 3.823142 5.284881 6.042939 4.357502 5.793732 0.975229 5.693725 0.961847 4.822816 3.658428 4.066332 3.144407 1.733040 3.846609 4.733666 5.114011 5.232930 6.365208 5.169558 4.735043 6.175268 0.000000 3.294035 3.192357 3.375753 4.691335 3.426766 3.329647 0.962978 4.801485 4.251441 3.399586 5.746363 0.979835 5.994401 5.715970 6.519480 5.277163 4.824217 3.924357 5.673103 5.127778 3.147028 1.709625 2.778543 3.879956 4.959548 0.000000 3.478866 3.023727 4.471965 2.790323 4.947707 4.688908 6.252681 3.072853 4.288482 4.156747 4.780818 5.603407 0.977944 0.973107 3.490800 3.233376 3.360046 4.269806 1.534130 2.889663 6.342059 5.613964 4.434098 4.253774 4.368443 6.154876 0.000000 3.999777 2.947889 4.348158 4.130917 5.970246 5.243413 5.466847 4.374793 3.176580 5.264095 3.331693 5.541851 1.875860 3.184438 0.962489 0.988530 1.882732 3.371000 3.326247 3.268898 5.728745 5.052534 5.214153 5.338329 2.721099 5.685585 2.830578 0.000000 4.381259 3.004045 5.197494 4.955671 5.826324 3.317947 4.975834 2.910046 4.758155 4.109108 5.597501 4.824785 3.333374 4.188644 3.386266 3.384895 0.977293 0.977599 2.916638 1.504890 3.421358 3.418488 4.897094 3.729950 4.719044 4.780053 3.756437 2.826363 0.000000 4.037547 3.176382 5.323930 4.037323 5.024933 2.867248 5.896483 1.029430 5.461007 3.045924 6.387866 5.077015 2.877118 2.995044 4.548497 4.405733 2.893826 2.908093 1.029495 1.037805 4.583576 4.384714 4.308591 2.553279 5.668797 5.470851 2.553758 3.829109 2.534628 0.000000 4.139787 3.202789 4.860782 5.250729 4.764905 1.903892 3.272476 3.350278 5.178478 3.102966 6.504538 3.000337 5.266595 5.416897 5.692674 5.007970 3.349306 1.871239 4.441832 3.273002 0.962418 0.991613 3.862283 2.839295 5.564171 2.690026 5.438222 4.939014 2.816343 3.846205 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1496,-1.3782,.8054;.1485,-.3005,-.0975;.653,-2.5265,.1185;1.0176,-1.0911,1.8903;-1.2736,-2.2221,1.968;-2.5805,.9985,.3719;-1.6886,-2.3772,-1.7565;-1.0929,1.9837,1.2693;1.8853,-1.9144,-1.0399;-1.973,.1011,1.4612;3.3841,-1.9669,-1.4036;-2.0638,-1.9382,-.3324;2.2626,1.4303,.6118;1.758,.6056,1.8127;3.1169,1.6098,-1.7545;2.4665,.2373,-1.3916;.6617,1.8563,-1.5633;-.9033,1.7305,-1.6556;.5711,2.2014,1.3487;-.2703,2.6125,.0123;-3.263,1.0125,-2.0715;-2.4374,-.2072,-1.5423;-1.2219,-1.5832,1.2505;-2.2841,1.0155,1.3024;2.5724,-1.4822,-1.5804;-2.3601,-1.8924,-1.2652;1.9336,1.5196,1.5284;2.4024,1.213,-1.2462;-.1741,2.3537,-1.467;-.3181,2.6248,1.049;-2.5102,.7814,-1.5182; 0.4979962 0.4833090 0.3888402 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= 669 RedAO= T EigKep= 3.29D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00313087067 -1013.04545164519 -0.042320774523 -1013.04566241758 -0.000210772384 -1013.04598906349 -0.000326645910 -1013.04600530855 -0.000016245064 -1013.04600680652 -0.000001497966 -1013.04600693058 -0.000000124064 -1013.04600694896 -0.000000018374 -1013.04600694901 -0.000000000057 -1013.04600694900 0.000000000013 -1013.04600695 10 1.009730260813e+03 -4.662859185382e+03 1.509988592034e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448346 LenY= 1413889590 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. PT3231.300S Wed Mar 13 19:11:12 2024 -24.64168 -24.64097 -24.63548 -19.17756 -19.15110 -19.14894 -19.14453 -19.13828 -19.13662 -19.13632 -19.13496 -19.13195 -6.84497 -1.19451 -1.15150 -1.14935 -1.08465 -1.04337 -1.04179 -1.02948 -1.02740 -1.02541 -1.02385 -1.01669 -1.00995 -0.58302 -0.57770 -0.56917 -0.56329 -0.56228 -0.55453 -0.55227 -0.54994 -0.54291 -0.54047 -0.52461 -0.49908 -0.49318 -0.45712 -0.44346 -0.43846 -0.43510 -0.43142 -0.41708 -0.41113 -0.40970 -0.40218 -0.39664 -0.39340 -0.38542 -0.38204 -0.36812 -0.36210 -0.35071 -0.34690 -0.33854 -0.33594 -0.33563 -0.33441 -0.33369 -0.32936 -0.01968 -0.00089 0.01147 0.01778 0.03645 0.05053 0.06229 0.07435 0.08284 0.09555 0.10415 0.11078 0.11505 0.11995 0.12645 0.13426 0.13851 0.14688 0.14839 0.15328 0.15454 0.16143 0.16476 0.17270 0.18102 0.18294 0.19158 0.19336 0.19725 0.19846 0.20391 0.21356 0.21913 0.22222 0.22568 0.22958 0.23256 0.23709 0.24273 0.24594 0.24932 0.25300 0.26277 0.26433 0.26580 0.27514 0.28190 0.28400 0.28900 0.29305 0.29814 0.29991 0.30652 0.31843 0.32281 0.32583 0.34026 0.34391 0.36032 0.36801 0.37895 0.38827 0.39258 0.40622 0.41379 0.42160 0.42454 0.42872 0.43541 0.44411 0.45508 0.46916 0.48036 0.48142 0.48577 0.49567 0.50020 0.50474 0.51404 0.51806 0.52041 0.53021 0.53819 0.54487 0.54829 0.55560 0.55715 0.56207 0.56852 0.57801 0.58066 0.58727 0.59570 0.61299 0.61499 0.62358 0.62956 0.63955 0.64767 0.65552 0.67265 0.68099 0.68327 0.69251 0.69583 0.71254 0.71950 0.73407 0.75194 0.75637 0.76278 0.76927 0.78279 0.79227 0.80250 0.82134 0.82571 0.83843 0.84059 0.85805 0.86555 0.87330 0.88259 0.89022 0.90589 0.90812 0.92126 0.92593 0.92738 0.93270 0.94721 0.95441 0.95819 0.96261 0.96631 0.96921 0.97294 0.97957 0.98368 0.99127 0.99988 1.00327 1.00885 1.01471 1.02464 1.03302 1.04202 1.04410 1.05532 1.05745 1.06399 1.06612 1.07463 1.07724 1.08384 1.09580 1.10126 1.10942 1.11608 1.12394 1.13137 1.14012 1.14689 1.15318 1.15932 1.16788 1.17992 1.18482 1.19327 1.19810 1.21442 1.21763 1.22815 1.23012 1.23603 1.24302 1.26499 1.27980 1.28910 1.29758 1.30777 1.31706 1.31853 1.32830 1.33015 1.33687 1.34054 1.35319 1.35980 1.36811 1.36968 1.37840 1.38401 1.39331 1.39716 1.41681 1.42518 1.43334 1.44456 1.45182 1.45688 1.46169 1.46951 1.48002 1.49547 1.50100 1.51982 1.52252 1.53376 1.54201 1.55266 1.56805 1.57501 1.58039 1.59250 1.59972 1.60358 1.60533 1.61599 1.62718 1.64554 1.65737 1.66699 1.68759 1.69170 1.71237 1.72408 1.73471 1.74435 1.74844 1.76095 1.78527 1.79124 1.80147 1.80518 1.83920 1.84121 1.85967 1.87306 1.88213 1.88883 1.90527 1.93211 1.96318 1.99544 2.00386 2.01369 2.03938 2.06256 2.06983 2.07985 2.09672 2.10931 2.14635 2.16314 2.19405 2.19904 2.20923 2.22801 2.23737 2.26330 2.27791 2.29795 2.33106 2.36300 2.37898 2.38362 2.40070 2.54305 2.55887 2.60505 2.68757 2.71088 2.72426 2.73777 2.74546 2.75470 2.76449 2.77659 2.78776 2.80871 2.81755 2.81967 2.84140 2.87010 2.89092 2.90364 2.91423 2.94622 2.96407 2.98189 3.01308 3.03546 3.07877 3.12274 3.14707 3.15350 3.19112 3.19886 3.20954 3.21398 3.24074 3.26080 3.27677 3.29508 3.30355 3.32218 3.32601 3.34439 3.36018 3.36815 3.37934 3.39444 3.40055 3.41322 3.41900 3.42791 3.44185 3.45126 3.46012 3.46888 3.47194 3.48455 3.49571 3.49625 3.50063 3.50515 3.51321 3.52872 3.53817 3.54330 3.55130 3.56847 3.58681 3.59859 3.60915 3.61419 3.64238 3.69200 3.74709 3.78908 3.80412 3.82803 3.86179 3.87203 3.88655 3.93400 3.96163 3.98247 4.00240 4.01346 4.03690 4.03857 4.06071 4.07525 4.10244 4.11860 4.13903 4.14211 4.16380 4.17078 4.18547 4.19663 4.22034 4.23430 4.24354 4.28069 4.30177 4.31019 4.33842 4.34190 4.34738 4.35053 4.35733 4.38506 4.39640 4.43049 4.62038 4.63013 4.63713 4.64547 4.65115 4.67266 4.68680 4.69570 4.71291 4.71495 4.73048 4.74687 4.74974 4.75585 4.77946 4.79974 4.80778 4.82752 4.83652 4.84935 4.86401 4.87135 4.87503 4.89579 4.89954 4.91084 4.93682 4.94310 4.96637 4.97603 4.98606 5.01090 5.02599 5.03955 5.05936 5.07810 5.08174 5.09432 5.10488 5.11773 5.13554 5.14573 5.14781 5.15353 5.17212 5.18024 5.18698 5.19266 5.22255 5.24374 5.25250 5.26208 5.26621 5.27834 5.28257 5.29325 5.30393 5.31559 5.32435 5.33182 5.34063 5.36211 5.37989 5.38280 5.39564 5.39716 5.39945 5.40901 5.42561 5.42945 5.43964 5.44201 5.44868 5.45481 5.46805 5.48257 5.50568 5.51743 5.53029 5.54172 5.55056 5.55412 5.56976 5.57100 5.58053 5.59143 5.59403 5.60174 5.60855 5.62219 5.63162 5.65095 5.68581 5.68978 5.70924 5.71425 5.74820 5.75337 5.75982 5.77506 5.79033 5.81430 5.82790 5.84419 5.88287 5.88881 5.91976 5.92889 5.97417 6.14360 6.46006 6.50004 6.54866 6.57371 6.59612 6.65726 6.66001 6.66344 6.67337 6.69811 6.70561 6.71735 6.72513 6.74444 6.75504 6.81545 6.83623 6.87302 6.88935 6.93631 6.94560 6.95599 6.96304 6.97474 6.99671 7.00204 7.00600 7.01801 7.02576 7.04438 7.04947 7.06238 7.08339 7.09465 7.11924 7.13449 7.15550 7.16386 7.17306 7.25583 7.34854 7.38532 7.41109 7.46402 7.50747 7.67541 8.05641 8.10049 14.35554 14.36250 14.37058 14.37517 14.38188 14.39586 14.39692 14.40543 14.41032 14.41638 14.42038 14.42306 14.42441 14.42916 14.43300 14.43882 14.44241 14.45274 14.46496 14.46940 14.47547 14.48109 14.48656 14.49695 14.49928 14.51418 14.60350 14.64747 14.65979 14.66089 14.66657 14.68002 14.68811 14.69132 14.71786 14.83821 14.86855 14.98337 15.04090 15.04788 15.05334 15.06879 15.07023 15.07125 15.07746 16.06725 19.36119 19.37239 19.38688 19.39097 19.40440 19.41447 19.45802 19.46953 19.49720 19.50679 19.52485 19.53563 19.60965 19.64657 19.70179 50.00154 50.00472 50.01918 50.02500 50.03816 50.05964 50.07191 50.10041 50.17278 67.00102 67.08516 67.09725 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.182634 -0.262268 -0.532930 -0.459095 0.242856 0.322070 0.245954 0.556231 0.332734 0.366290 0.236661 0.382864 0.356843 0.273700 0.268067 0.473134 0.374328 0.371988 0.565598 0.574524 0.262905 0.488550 -0.948392 -0.677905 -0.619611 -0.653797 -0.651652 -0.734619 -0.731149 -0.860937 -0.745578 -0.00000 0.8958 -0.8551 -2.7418 3.0085 -67.8525 -84.1361 -79.4798 -0.6931 -3.6122 -4.6855 9.3036 -6.9799 -2.3237 -0.6931 -3.6122 -4.6855 53.6272 -32.3462 -8.0688 10.3398 4.4739 -51.0953 -13.1176 -14.5461 -3.8357 9.0086 -1309.8882 -1488.9731 -877.1460 -113.1377 -32.9259 -1.5802 -9.1422 17.0373 -34.3743 -446.5136 -360.1284 -379.5279 -85.8327 -45.8723 22.9785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-062 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0460069 RMSD=2.705e-09 Dipole=-0.0285952,-0.072279,1.1810816 Quadrupole=3.705346,-2.1808047,-1.5245413,2.9559075,-5.8729586,2.2043378 PG=C01 [X(B1F3H18O9)] 0 0.1806850207 -1.4957791452 -0.4383689275 0 -0.0301082111 -0.236840447 0.1509419931 0 0.2210243172 -2.4694394668 0.6076414279 0 -0.9042708784 -1.8084493555 -1.297449742 0 1.5859419437 -2.227162911 -1.6952307543 0 1.9747350053 1.5574937428 -1.3038255121 0 2.6559389543 -1.1084429157 1.7210945065 0 0.1117098907 1.7664020216 -1.9924278314 0 -0.9296557547 -1.8975215726 1.8661827185 0 1.5316928762 0.2373433499 -1.9532960534 0 -2.2368207936 -2.2487361764 2.6073980045 0 2.6120751029 -1.0425981557 0.1863968069 0 -2.6935717716 0.5350592913 -0.3762967526 0 -2.1513453669 -0.4450265803 -1.4356062186 0 -3.142554886 1.1892346384 2.0178283656 0 -2.1371404958 0.0083988798 1.8353518838 0 -0.9867959252 2.0350616376 1.1443170628 0 0.5196177193 2.3825408539 0.8552435046 0 -1.5152672909 1.479107343 -1.6873772813 0 -0.6488456008 2.4972923988 -0.7517189342 0 3.0171307543 2.5104185077 0.80375269 0 2.5766566215 1.0086772753 0.8116117953 0 1.4434676248 -1.4392477307 -1.1617781985 0 1.5365644394 1.2047730067 -2.1021886883 0 -1.6200152785 -1.5281987877 2.4476250475 0 3.0293959683 -0.6320775577 0.9721398089 0 -2.57537752 0.4256985571 -1.3408922734 0 -2.433323859 0.8696608516 1.4510406331 0 -0.3984876039 2.6897854807 0.7196616797 0 -0.785019503 2.203040105 -1.7375747226 0 2.3047665011 1.9214628611 0.5355789613