Gaussian 16 GINC-CIBELES2-330 LAMSABHI Optimization 8h2O-BF3/ CONF63 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.873,-1.6915,-.0922;2.23,-1.5201,-.3255;.147,-1.0404,-1.1046;.5346,-3.0343,-.0682;.5623,-1.105,1.2462;.8619,-.0926,1.3904;-.4107,-1.2033,1.571;-.1067,1.3175,-1.9762;-1.8579,-.5748,-1.6271;-1.8291,-1.2873,2.0535;-2.2785,-.506,1.6495;1.2578,1.2387,1.5808;.4769,1.7996,1.3214;-1.8261,-1.116,3.0017;1.9138,1.4111,.875;.2602,2.2018,-1.8761;1.1677,2.045,-1.5605;-2.682,-.0816,-1.7254;-2.4341,.6819,-2.2579;-.7761,2.703,.6805;-.4922,2.6185,-.252;-1.5519,2.1142,.7527;2.7956,1.6856,-.6961;3.5027,2.3392,-.7111;3.2065,.8609,-.9765;-2.8523,.8525,.7998;-2.8678,.5406,-.1364;-3.7527,1.1271,1.0027; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084091/Gau-1184.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084091/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF63 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF63 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 15 16 16 17 18 18 20 20 22 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 23 17 21 23 19 27 21 22 26 24 25 27 28 1.3875 1.4057 1.3851 1.4939 1.0656 1.0305 1.4019 1.5006 0.9626 0.9654 0.9877 0.9635 1.7021 0.9959 0.9789 1.6724 1.8224 0.9736 1.8379 1.8778 0.9633 1.7166 0.9783 0.9766 1.8125 0.963 0.9631 0.9869 0.9629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 13 13 21 15 15 15 17 17 24 11 11 11 22 22 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 21 19 27 27 21 22 22 17 24 25 24 25 25 22 27 28 27 28 28 109.0746 111.2006 107.7889 109.5955 110.8557 108.3162 115.837 116.1873 108.2664 104.7295 107.6692 105.269 106.1385 104.9853 103.7933 103.9467 98.2856 97.5643 103.9715 100.5645 104.6127 95.8052 103.9516 104.4119 90.3565 118.099 109.175 119.9668 113.5565 105.2648 109.0674 103.0936 115.9558 101.9253 118.5439 105.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 12 12 16 16 20 18 5 5 10 12 12 16 16 20 18 6 7 11 13 15 17 21 22 27 6 7 11 13 15 17 21 22 27 12 10 26 20 23 23 20 26 26 12 10 26 20 23 23 20 26 26 8 8 3 3 1 1 1 1 1 8 8 3 3 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.0562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.9136 171.7969 174.5731 173.0889 175.1253 169.8689 172.6741 172.361 180.0669 182.1704 182.2946 185.1311 168.3405 187.5905 174.8761 181.3832 179.0125 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 6 6 15 15 6 6 6 13 13 13 8 8 17 17 8 8 8 21 21 21 9 9 9 19 19 19 13 13 13 21 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 26 26 20 20 20 20 23 23 23 23 23 23 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 22 27 28 22 27 28 21 22 21 22 17 24 25 17 24 25 13 22 13 22 15 24 25 15 24 25 11 22 28 11 22 28 11 27 28 11 27 28 54.0897 -177.1392 -65.2187 63.5524 174.5056 -56.7233 -85.2622 163.4864 46.5134 -64.738 91.9474 -17.598 -40.6318 -150.1772 -34.7948 71.6019 -172.7389 77.6222 -175.981 -60.3218 -81.4465 24.287 27.1388 132.8723 83.4503 -153.5364 -30.1168 -24.7463 98.2671 -138.3133 80.2536 -23.8099 -24.3853 -128.4488 -76.7692 161.536 33.1226 22.2319 -99.4629 132.1237 -38.0065 73.4876 -160.7177 -144.8059 -33.3118 92.4829 7.2248 -100.2063 143.7992 105.4477 -1.9835 -117.978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 943.4764184654 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.59D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 35 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00206 0.00238 0.00299 0.00347 0.00350 0.00524 0.00574 0.00878 0.00897 0.01198 0.01326 0.01394 0.01620 0.02196 0.02407 0.02737 0.03287 0.03361 0.03503 0.03590 0.03881 0.03996 0.04432 0.04629 0.04783 0.04905 0.05243 0.05590 0.05696 0.05744 0.06057 0.06232 0.06332 0.06566 0.06794 0.07147 0.07310 0.07692 0.08203 0.08340 0.08529 0.09169 0.09667 0.10230 0.10634 0.11434 0.11991 0.12014 0.13169 0.15579 0.16518 0.20002 0.24399 0.25421 0.25765 0.30395 0.34117 0.36452 0.39739 0.43565 0.45727 0.47983 0.48686 0.49129 0.50284 0.50917 0.51918 0.52164 0.54086 0.54711 0.54810 0.54849 0.54998 0.55472 0.57306 0.70458 1.09975 -2.81576333e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.65757 2.69425 2.63064 2.80885 1.97234 1.93989 2.79229 2.87911 1.82998 1.83463 1.86643 1.82530 3.29387 1.86888 1.85149 3.32177 3.45359 1.84596 3.49129 3.55152 1.82575 3.31611 1.85335 1.84876 3.47663 1.82430 1.83387 1.86471 1.82433 1.89614 1.94475 1.88645 1.90730 1.93130 1.89811 2.03887 2.02389 1.89491 1.84964 1.92682 1.85128 1.82471 1.79371 1.82425 1.79770 1.71723 1.76506 1.82417 1.76578 1.90168 1.60049 1.84097 1.83045 1.49298 2.24181 1.71650 2.25347 1.80828 1.85560 1.88798 1.76750 2.03822 1.73135 2.11961 1.85609 3.15642 3.12908 2.95375 2.99285 2.83963 2.89128 2.97651 3.01215 2.93677 3.12431 3.16473 3.14812 3.21902 3.04527 3.19222 2.99632 3.17178 3.11238 0.88187 -3.13207 -1.19238 1.07687 2.99566 -1.01827 -1.53320 2.75775 0.79599 -1.19624 1.55169 -0.35221 -0.77781 -2.68170 -0.53601 1.24774 -3.03604 1.50460 -2.99484 -0.99543 -1.27881 0.55362 0.56126 2.39369 1.48418 -2.36453 -0.31781 -0.35587 2.07861 -2.15786 1.31990 -0.50098 -0.49866 -2.31953 -1.44571 2.41842 0.25261 0.28521 -2.13385 1.98352 -0.70807 1.19476 -2.85239 -2.59680 -0.69398 1.54206 0.01500 -1.80349 2.46261 1.66068 -0.15781 -2.17490 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00002 0.00002 0.00001 -0.00000 -0.00004 -0.00000 0.00002 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00000 -0.00001 -0.00006 0.00003 0.00001 0.00004 0.00002 0.00007 -0.00004 0.00004 0.00005 -0.00011 -0.00001 -0.00000 -0.00001 -0.00005 -0.00000 0.00005 -0.00004 0.00006 -0.00006 0.00000 0.00002 0.00001 -0.00006 0.00005 0.00004 -0.00002 0.00004 -0.00003 0.00006 0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 -0.00010 -0.00009 -0.00009 -0.00007 0.00006 0.00008 0.00004 0.00005 0.00000 0.00004 0.00001 0.00000 0.00005 0.00002 -0.00001 -0.00002 -0.00004 -0.00006 0.00005 -0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00009 0.00001 -0.00002 0.00009 0.00001 -0.00010 -0.00002 -0.00011 -0.00012 -0.00005 -0.00013 0.00003 0.00004 0.00006 -0.00001 0.00000 0.00002 -0.00007 0.00004 -0.00004 0.00003 -0.00001 -0.00002 0.00009 0.00010 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00008 0.00037 0.00001 -0.00008 -0.00013 -0.00001 -0.00008 -0.00001 -0.00001 -0.00006 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00010 -0.00007 -0.00002 0.00009 0.00009 -0.00001 0.00000 -0.00006 -0.00001 -0.00002 -0.00008 0.00017 -0.00001 -0.00004 0.00011 -0.00009 -0.00003 -0.00000 -0.00008 0.00004 -0.00010 -0.00018 0.00038 0.00002 -0.00007 -0.00006 -0.00001 -0.00006 0.00016 -0.00001 0.00015 -0.00008 0.00007 0.00005 -0.00009 0.00007 -0.00000 0.00016 -0.00004 0.00003 -0.00005 -0.00000 -0.00008 -0.00001 0.00002 0.00005 0.00003 0.00007 0.00019 -0.00001 0.00020 -0.00001 0.00021 0.00001 0.00001 -0.00008 -0.00024 -0.00033 -0.00007 -0.00006 0.00008 0.00009 0.00014 0.00004 -0.00001 0.00030 0.00021 0.00015 -0.00007 -0.00009 -0.00012 -0.00014 0.00012 -0.00022 -0.00027 0.00015 -0.00018 -0.00024 0.00019 0.00024 0.00019 0.00024 -0.00011 0.00010 -0.00027 -0.00017 0.00004 -0.00033 0.00011 0.00002 0.00019 0.00011 0.00002 0.00019 -0.00000 0.00008 0.00008 -0.00007 0.00002 0.00002 -0.00006 0.00005 -0.00004 0.00003 -0.00001 -0.00001 0.00011 0.00008 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 -0.00002 -0.00002 0.00010 0.00038 0.00002 -0.00008 -0.00017 -0.00001 -0.00006 -0.00001 -0.00001 -0.00009 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00003 0.00002 -0.00009 -0.00006 -0.00001 0.00007 0.00009 -0.00001 0.00001 -0.00009 -0.00001 -0.00002 -0.00007 0.00015 -0.00000 -0.00003 0.00014 -0.00011 -0.00005 -0.00001 -0.00009 -0.00003 -0.00007 -0.00017 0.00043 0.00003 -0.00000 -0.00010 0.00003 -0.00002 0.00005 -0.00001 0.00015 -0.00009 0.00002 0.00004 -0.00003 0.00003 0.00006 0.00011 -0.00004 0.00005 -0.00004 -0.00006 -0.00002 0.00003 0.00000 0.00009 0.00000 0.00014 0.00021 0.00003 0.00022 0.00003 0.00023 0.00005 -0.00009 -0.00016 -0.00033 -0.00040 -0.00000 0.00001 0.00012 0.00014 0.00014 0.00009 0.00000 0.00031 0.00026 0.00017 -0.00007 -0.00011 -0.00017 -0.00020 0.00017 -0.00023 -0.00026 0.00020 -0.00020 -0.00024 0.00016 0.00022 0.00017 0.00023 -0.00013 0.00018 -0.00026 -0.00019 0.00013 -0.00032 0.00002 -0.00000 0.00009 -0.00001 -0.00003 0.00006 0.00003 0.00013 0.00014 -0.00008 0.00002 0.00003 2.65751 2.69430 2.63061 2.80888 1.97233 1.93988 2.79240 2.87919 1.82998 1.83463 1.86643 1.82529 3.29383 1.86887 1.85147 3.32188 3.45398 1.84598 3.49121 3.55136 1.82575 3.31605 1.85334 1.84876 3.47654 1.82429 1.83385 1.86471 1.82432 1.89614 1.94475 1.88647 1.90729 1.93126 1.89812 2.03878 2.02382 1.89489 1.84971 1.92691 1.85127 1.82472 1.79362 1.82424 1.79768 1.71716 1.76521 1.82417 1.76575 1.90182 1.60038 1.84092 1.83044 1.49289 2.24179 1.71643 2.25330 1.80871 1.85563 1.88798 1.76741 2.03826 1.73133 2.11967 1.85608 3.15656 3.12898 2.95377 2.99289 2.83959 2.89131 2.97657 3.01226 2.93674 3.12436 3.16469 3.14805 3.21900 3.04529 3.19223 2.99641 3.17179 3.11252 0.88208 -3.13204 -1.19217 1.07690 2.99590 -1.01822 -1.53329 2.75759 0.79566 -1.19664 1.55168 -0.35220 -0.77769 -2.68157 -0.53587 1.24782 -3.03604 1.50491 -2.99458 -0.99526 -1.27889 0.55351 0.56110 2.39349 1.48435 -2.36475 -0.31807 -0.35567 2.07841 -2.15810 1.32006 -0.50075 -0.49849 -2.31930 -1.44584 2.41860 0.25235 0.28502 -2.13372 1.98321 -0.70805 1.19475 -2.85230 -2.59682 -0.69401 1.54212 0.01503 -1.80336 2.46275 1.66060 -0.15779 -2.17487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.000707 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.407020e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 15 16 16 17 18 18 20 20 22 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 23 17 21 23 19 27 21 22 26 24 25 27 28 1.4063 1.4257 1.3921 1.4864 1.0437 1.0265 1.4776 1.5236 0.9684 0.9708 0.9877 0.9659 1.743 0.989 0.9798 1.7578 1.8276 0.9768 1.8475 1.8794 0.9661 1.7548 0.9808 0.9783 1.8398 0.9654 0.9704 0.9868 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 13 13 21 15 15 15 17 17 24 11 11 11 22 22 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 21 19 27 27 21 22 22 17 24 25 24 25 25 22 27 28 27 28 28 108.6405 111.4259 108.0858 109.2801 110.6551 108.7535 116.8186 115.9601 108.5703 105.9767 110.3985 106.0705 104.5484 102.7718 104.5219 103.0009 98.3898 101.1303 104.5174 101.1718 108.9583 91.7011 105.4798 104.877 85.5416 128.4465 98.3483 129.1144 103.6069 106.3178 108.1734 101.2706 116.7817 99.1989 121.4449 106.3462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 12 12 16 16 20 18 5 5 10 12 12 16 16 20 6 7 11 13 15 17 21 22 27 6 7 11 13 15 17 21 22 12 10 26 20 23 23 20 26 26 12 10 26 20 23 23 20 26 8 8 3 3 1 1 1 1 1 8 8 3 3 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.8494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2829 169.2375 171.4778 162.6986 165.6579 170.5416 172.5835 168.2647 179.01 181.3258 180.3739 184.4364 174.4809 182.901 171.6762 181.7299 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 6 6 15 15 6 6 6 13 13 13 8 8 17 17 8 8 8 21 21 21 9 9 9 19 19 19 13 13 13 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 26 26 20 20 20 20 23 23 23 23 23 23 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 22 27 28 22 27 28 21 22 21 22 17 24 25 17 24 25 13 22 13 22 15 24 25 15 24 25 11 22 28 11 22 28 11 27 28 11 27 50.5272 -179.4544 -68.3185 61.6999 171.6389 -58.3427 -87.8458 158.0076 45.6069 -68.5397 88.9051 -20.1803 -44.5649 -153.6503 -30.7112 71.49 -173.9522 86.2073 -171.5915 -57.0337 -73.2706 31.7199 32.158 137.1486 85.0372 -135.4774 -18.2091 -20.39 119.0954 -123.6363 75.6246 -28.7038 -28.5709 -132.8993 -82.8329 138.5654 14.4734 16.3412 -122.2606 113.6475 -40.5692 68.4545 -163.4299 -148.7859 -39.7623 88.3533 0.8595 -103.3322 141.0971 95.1499 -9.0419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0295070310 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.873,-1.6915,-.0922;2.23,-1.5201,-.3255;.1471,-1.0404,-1.1047;.5346,-3.0343,-.0682;.5623,-1.105,1.2462;.8619,-.0926,1.3904;-.4107,-1.2033,1.571;-.1067,1.3175,-1.9762;-1.8579,-.5748,-1.6271;-1.8291,-1.2873,2.0535;-2.2785,-.506,1.6495;1.2578,1.2387,1.5808;.4769,1.7996,1.3214;-1.8261,-1.116,3.0017;1.9138,1.4111,.875;.2602,2.2018,-1.8761;1.1677,2.045,-1.5605;-2.682,-.0816,-1.7254;-2.4341,.6819,-2.2579;-.7761,2.703,.6805;-.4922,2.6185,-.2519;-1.5519,2.1142,.7527;2.7956,1.6856,-.6961;3.5027,2.3392,-.7111;3.2065,.8609,-.9765;-2.8523,.8525,.7998;-2.8678,.5406,-.1364;-3.7527,1.1271,1.0027; 0.000000 1.387511 0.000000 1.405658 2.275043 0.000000 1.385054 2.287690 2.280385 0.000000 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4.320786 3.625004 3.207459 4.944024 4.384498 4.947574 2.728091 3.189059 2.812440 3.152909 1.839754 6.069577 7.007505 6.118070 0.000000 4.375134 5.519822 3.532636 4.974829 4.069057 4.129082 3.473365 3.522884 2.163807 3.024883 2.164300 4.627252 3.964081 3.725059 5.101006 3.992686 4.669335 1.754809 2.261504 3.100076 3.135526 2.222347 5.955890 6.901632 5.939663 0.986763 0.000000 5.583377 6.734963 4.955914 6.148122 4.937185 4.887173 4.182593 4.875389 3.715771 3.313743 2.342350 5.172707 4.433799 3.662121 5.827786 5.179462 5.799291 3.240579 3.665954 3.446629 3.871725 2.483901 6.985533 7.912276 7.068564 0.965392 1.562655 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0763,-1.4865,.2197;-2.4226,-1.0801,.2221;-.3899,-.7955,1.2609;-.9588,-2.8586,.4233;-.4947,-1.1486,-1.1058;-.6359,-.1724,-1.4471;.4903,-1.4034,-1.2425;-.3228,1.1869,1.6148;1.3598,-.5109,1.8987;1.96,-1.7462,-1.4517;2.4702,-.9663,-1.1247;-.813,1.2041,-1.9541;-.0371,1.7023,-1.5964;2.1578,-1.819,-2.3944;-1.5758,1.5305,-1.433;-.4874,2.1333,1.492;-1.3284,2.1474,.9953;2.2326,-.1784,2.164;2.0438,.6306,2.6573;1.2412,2.5062,-.6966;.7313,2.4455,.1389;1.9535,1.8419,-.605;-2.8034,1.7384,-.0952;-3.6683,2.1655,-.1352;-2.9708,.8005,.0895;3.122,.4461,-.3383;2.9206,.2503,.6076;4.0776,.572,-.3922; 0.5867913 0.5120339 0.4048423 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.47D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 1.21307931e+00 2.32975170e+00 -3.97908858e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002263924 0.004742402 0.006259216 0.011121752 0.001990387 -0.001439796 -0.007201047 0.005670199 -0.005997508 -0.003395345 -0.010741997 0.000577259 -0.001396445 0.000418977 0.001487140 -0.000579052 -0.003913065 -0.001400372 0.003764812 -0.000093182 -0.002373723 -0.001847531 -0.003838610 -0.000908810 0.004666146 -0.002748036 0.000839797 -0.001341691 -0.001966228 0.000155349 -0.000945264 0.001371143 -0.000780772 0.000962886 0.002611726 0.001878381 0.000616539 -0.000034739 0.000686950 -0.000237874 -0.000398194 0.002967382 0.001268438 0.000474889 -0.001643901 -0.001519378 0.002964429 -0.000226695 0.003652641 -0.000449512 0.001473010 -0.001664659 -0.000656793 0.000562517 0.000183717 0.002760882 -0.002530194 -0.000213264 0.002657118 0.001148810 0.000839147 0.000298130 -0.002107262 -0.002598117 -0.001676489 0.000586002 -0.003222033 0.000818620 0.000987823 0.002098042 0.002369247 -0.000076310 0.000823902 -0.003749504 -0.000897211 0.001306490 0.000752108 0.000707301 -0.000431343 -0.000435885 -0.000918816 -0.002447544 0.000801977 0.000984432 0.011121752 0.002858708 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558735852966 -936.558736056854 -0.000000203888 -936.558736057753 -0.000000000899 -936.558736058827 -0.000000001074 -936.558736058872 -0.000000000045 -936.558736059 5 9.335088519175e+02 -4.126562690278e+03 1.303024083119e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45550.500S Fri May 5 11:31:53 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.998568 -0.431060 -0.455724 -0.430769 -0.955338 0.606388 0.571227 0.298936 0.324519 -0.759955 0.445627 -0.802504 0.433289 0.329932 0.384687 -0.657512 0.385345 -0.622843 0.310743 -0.771772 0.374962 0.393528 -0.659828 0.348030 0.321733 -0.771074 0.444118 0.346746 -0.00000 -24.65920 -24.65672 -24.65076 -19.16331 -19.14120 -19.13727 -19.13558 -19.13365 -19.12822 -19.12303 -19.11469 -6.87499 -1.21284 -1.16986 -1.16723 -1.06420 -1.03230 -1.03209 -1.02323 -1.01764 -1.01181 -1.01072 -0.99548 -0.59978 -0.58162 -0.55527 -0.55379 -0.55029 -0.53822 -0.53368 -0.53299 -0.52509 -0.52324 -0.51259 -0.50450 -0.44235 -0.43729 -0.43440 -0.43136 -0.42555 -0.40899 -0.40750 -0.40491 -0.39976 -0.39905 -0.38740 -0.38147 -0.38020 -0.37067 -0.33885 -0.33810 -0.33424 -0.33239 -0.32902 -0.32224 -0.31497 -0.00551 0.01938 0.02586 0.02981 0.06196 0.06765 0.07253 0.07993 0.09020 0.10861 0.11877 0.12313 0.12654 0.13693 0.13965 0.14384 0.15227 0.15943 0.16525 0.16724 0.18019 0.18436 0.18862 0.18883 0.19521 0.20097 0.20513 0.20823 0.21709 0.22660 0.22924 0.23549 0.23964 0.24344 0.25130 0.25464 0.26234 0.26366 0.26720 0.27272 0.27668 0.28284 0.28646 0.28770 0.29301 0.29557 0.29738 0.30783 0.31027 0.31740 0.32391 0.34888 0.34998 0.35438 0.36326 0.37423 0.38239 0.40563 0.42087 0.43490 0.44331 0.45437 0.45874 0.48498 0.49468 0.49728 0.50201 0.51047 0.52163 0.53486 0.54132 0.54682 0.55173 0.56583 0.58353 0.58771 0.59368 0.60415 0.61813 0.62719 0.64703 0.65019 0.66785 0.68077 0.69553 0.70219 0.73253 0.78302 0.92883 0.93828 0.95988 0.96594 0.97204 0.98773 0.98814 1.00762 1.01476 1.02386 1.02891 1.03880 1.04966 1.05468 1.06015 1.06472 1.07468 1.08242 1.09355 1.10384 1.10928 1.12434 1.12574 1.15314 1.15688 1.17985 1.23932 1.24477 1.26190 1.27145 1.27742 1.29116 1.30337 1.31619 1.31919 1.32552 1.33190 1.33911 1.35185 1.35845 1.36959 1.37687 1.38391 1.38680 1.39327 1.40534 1.42460 1.44268 1.44335 1.45188 1.46242 1.48085 1.48651 1.49519 1.51525 1.52313 1.54306 1.55961 1.57306 1.58811 1.59245 1.60657 1.62447 1.64330 1.64924 1.65704 1.67829 1.70112 1.70716 1.72153 1.75177 1.75562 1.79325 1.82203 1.84118 1.84787 1.89091 1.97686 2.00942 2.02416 2.03110 2.04068 2.05482 2.09429 2.11418 2.15000 2.17059 2.21738 2.26520 2.27235 2.28052 2.30650 2.33208 2.35887 2.37386 2.38363 2.39354 2.40963 2.42700 2.48499 2.53236 2.57498 2.61810 2.62895 2.67619 2.70000 2.70750 2.70807 2.73670 2.74726 2.76744 2.80170 2.83254 2.83929 2.88300 2.94621 3.06865 3.07824 3.09148 3.10134 3.11548 3.12112 3.12580 3.14054 3.14666 3.15421 3.16573 3.17417 3.19283 3.20358 3.23139 3.26625 3.30763 3.31236 3.31696 3.33094 3.33485 3.34833 3.37196 3.47178 3.61779 3.66436 3.69575 3.70084 3.70838 3.72298 3.75009 3.77376 3.79282 3.79603 3.80396 3.81760 3.83259 3.83389 3.87778 3.90157 3.90564 3.91862 3.92430 3.92848 3.93622 3.94311 3.94688 3.95188 3.97148 4.08122 4.23461 4.24848 4.39581 4.65019 4.66065 4.99081 5.00028 5.00915 5.01780 5.04752 5.05455 5.06521 5.09579 5.35875 5.37274 5.39423 5.41335 5.43153 5.45800 5.49884 5.56997 5.62715 5.63087 5.65211 5.66728 5.66883 5.72672 5.74393 5.79464 6.31790 6.32791 6.34428 6.39583 6.42919 6.44168 6.49349 6.62057 6.69260 14.55531 49.87582 49.89081 49.90416 49.91932 49.93036 49.93799 49.94320 49.98301 66.83049 66.84022 66.85044 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.032135 -0.427236 -0.471613 -0.412628 -0.919146 0.600625 0.575345 0.295707 0.335010 -0.758288 0.434858 -0.790769 0.412709 0.336532 0.376270 -0.663187 0.373285 -0.659021 0.315570 -0.770811 0.373715 0.388441 -0.699284 0.375835 0.323306 -0.758020 0.431289 0.349369 -0.00000 1.09072189e+00 1.30109967e+00 -6.35522410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7723 3.3071 -1.6153 4.6078 -47.3696 -101.1141 -76.8703 -12.9411 -4.5633 10.0357 27.7484 -25.9961 -1.7523 -12.9411 -4.5633 10.0357 12.7235 -1.9047 -1.0474 -20.9696 56.3274 -22.2495 24.7232 -22.8637 -8.3978 21.7209 -924.9358 -1510.4643 -717.2576 -106.7066 -71.0933 -116.6479 18.2221 -64.9668 75.0671 -432.7703 -360.9435 -360.6483 41.8195 18.5001 7.1446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5587361 4.457E-9 1.427E-5 19.4296371,-22.0653312,2.6356941,4.1504048,-8.5694305,-5.8182088 C01 [X(B1F3H16O8)] -0.8486087 1.4581862 0.6633096 0.000005899 -0.000010719 0.000022005 -0.000035824 -0.000026838 0.000008362 -0.000015894 -0.000011220 0.000000419 -0.000019705 0.000005419 0.000013258 0.000007240 -0.000006840 -0.000000351 -0.000004096 0.000006291 -0.000005904 -0.000017640 0.000003091 0.000012036 0.000005529 -0.000007625 -0.000002809 -0.000016301 0.000005323 0.000003422 -0.000004334 0.000017058 0.000014849 -0.000010618 0.000033078 0.000003904 0.000010757 0.000010598 -0.000005800 0.000019347 -0.000002922 -0.000011747 -0.000011431 0.000026554 0.000005599 -0.000009385 -0.000015289 0.000008412 0.000001467 -0.000012100 -0.000013756 0.000017789 -0.000013887 -0.000005202 0.000005943 0.000010353 0.000003285 -0.000000811 -0.000005506 0.000004769 0.000007921 0.000001611 -0.000013344 0.000020082 -0.000003224 -0.000002621 0.000015027 0.000013098 -0.000013282 0.000016019 -0.000042944 -0.000025233 -0.000000801 -0.000030402 -0.000017835 0.000001637 -0.000013332 0.000003442 0.000005781 0.000034443 0.000006786 0.000000241 0.000020770 0.000010444 0.000006159 0.000015162 -0.000003110 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8884,-1.5116,-.2245;2.2339,-1.2365,-.5271;.0631,-.8737,-1.1964;.6348,-2.8804,-.2333;.6033,-.9816,1.1346;.8786,.0077,1.3215;-.3516,-1.1265,1.4823;.071,1.0574,-1.7715;-1.7525,-.4948,-1.5275;-1.7727,-1.3051,2.0016;-2.2796,-.5198,1.6824;1.2501,1.4075,1.6144;.4572,1.9357,1.3492;-1.787,-1.2584,2.9663;1.9177,1.6033,.9245;.3242,1.9917,-1.7982;1.245,1.9793,-1.4722;-2.634,-.1117,-1.6644;-2.4876,.6189,-2.2794;-.9111,2.7562,.6114;-.5803,2.5593,-.2906;-1.6736,2.156,.7359;2.8715,1.5514,-.6335;3.756,1.8969,-.8077;2.9315,.5876,-.73;-2.9691,.8561,.8641;-2.9714,.5428,-.0716;-3.8841,1.0764,1.0791; Gaussian 16 GINC-CIBELES2-330 LAMSABHI Optimization 8h2O-BF3/ CONF63 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8884,-1.5116,-.2245;2.2339,-1.2365,-.5271;.0631,-.8737,-1.1964;.6348,-2.8804,-.2333;.6033,-.9816,1.1346;.8786,.0077,1.3215;-.3516,-1.1265,1.4823;.071,1.0574,-1.7715;-1.7525,-.4948,-1.5275;-1.7727,-1.3051,2.0016;-2.2796,-.5198,1.6824;1.2501,1.4075,1.6144;.4572,1.9357,1.3492;-1.787,-1.2584,2.9663;1.9177,1.6033,.9245;.3242,1.9917,-1.7982;1.245,1.9793,-1.4722;-2.634,-.1117,-1.6644;-2.4876,.6189,-2.2794;-.9111,2.7562,.6114;-.5803,2.5593,-.2906;-1.6736,2.156,.7359;2.8715,1.5514,-.6335;3.756,1.8969,-.8077;2.9315,.5876,-.73;-2.9691,.8561,.8641;-2.9714,.5428,-.0716;-3.8841,1.0764,1.0791; Optimization 8h2O-BF3/ CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF63/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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 15 16 16 17 18 18 20 20 22 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 23 17 21 23 19 27 21 22 26 24 25 27 28 1.4063 1.4257 1.3921 1.4864 1.0437 1.0265 1.4776 1.5236 0.9684 0.9708 0.9877 0.9659 1.743 0.989 0.9798 1.7578 1.8276 0.9768 1.8475 1.8794 0.9661 1.7548 0.9808 0.9783 1.8398 0.9654 0.9704 0.9868 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 13 13 21 15 15 15 17 17 24 11 11 11 22 22 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 21 19 27 27 21 22 22 17 24 25 24 25 25 22 27 28 27 28 28 108.6405 111.4259 108.0858 109.2801 110.6551 108.7535 116.8186 115.9601 108.5703 105.9767 110.3985 106.0705 104.5484 102.7718 104.5219 103.0009 98.3898 101.1303 104.5174 101.1718 108.9583 91.7011 105.4798 104.877 85.5416 128.4465 98.3483 129.1144 103.6069 106.3178 108.1734 101.2706 116.7817 99.1989 121.4449 106.3462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 12 12 16 16 20 18 5 5 10 12 12 16 16 20 18 6 7 11 13 15 17 21 22 27 6 7 11 13 15 17 21 22 27 12 10 26 20 23 23 20 26 26 12 10 26 20 23 23 20 26 26 8 8 3 3 1 1 1 1 1 8 8 3 3 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.8494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.2829 169.2375 171.4778 162.6986 165.6579 170.5416 172.5835 168.2647 179.01 181.3258 180.3739 184.4364 174.4809 182.901 171.6762 181.7299 178.3263 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 6 6 15 15 6 6 6 13 13 13 8 8 17 17 8 8 8 21 21 21 9 9 9 19 19 19 13 13 13 21 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 26 26 20 20 20 20 23 23 23 23 23 23 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 22 27 28 22 27 28 21 22 21 22 17 24 25 17 24 25 13 22 13 22 15 24 25 15 24 25 11 22 28 11 22 28 11 27 28 11 27 28 50.5272 -179.4544 -68.3185 61.6999 171.6389 -58.3427 -87.8458 158.0076 45.6069 -68.5397 88.9051 -20.1803 -44.5649 -153.6503 -30.7112 71.49 -173.9522 86.2073 -171.5915 -57.0337 -73.2706 31.7199 32.158 137.1486 85.0372 -135.4774 -18.2091 -20.39 119.0954 -123.6363 75.6246 -28.7038 -28.5709 -132.8993 -82.8329 138.5654 14.4734 16.3412 -122.2606 113.6475 -40.5692 68.4545 -163.4299 -148.7859 -39.7623 88.3533 0.8595 -103.3322 141.0971 95.1499 -9.0419 -124.6125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00076 0.00092 0.00117 0.00171 0.00216 0.00224 0.00263 0.00272 0.00318 0.00491 0.00540 0.00571 0.00609 0.00630 0.00756 0.00810 0.00899 0.00943 0.00979 0.01037 0.01113 0.01150 0.01185 0.01203 0.01267 0.01352 0.01398 0.01419 0.01591 0.01632 0.01781 0.01789 0.01949 0.02070 0.02194 0.02295 0.02562 0.02901 0.03224 0.03307 0.04285 0.04709 0.04867 0.05129 0.05446 0.05845 0.06173 0.06464 0.07208 0.07852 0.09120 0.09453 0.10121 0.14617 0.18227 0.19397 0.26355 0.27645 0.29201 0.32337 0.33804 0.38651 0.40125 0.42392 0.44092 0.45355 0.45970 0.46747 0.47690 0.48136 0.49645 0.50088 0.51052 0.52381 0.52439 0.52650 0.52696 0.62545 Angle between quadratic step and forces= 70.55 degrees. 1 2 3 0.00111197 0.00000171 0.00000000 0.00000159 0.00000033 0.00000033 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 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 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 2.65757 2.69425 2.63064 2.80885 1.97234 1.93989 2.79229 2.87911 1.82998 1.83463 1.86643 1.82530 3.29387 1.86888 1.85149 3.32177 3.45359 1.84596 3.49129 3.55152 1.82575 3.31611 1.85335 1.84876 3.47663 1.82430 1.83387 1.86471 1.82433 1.89614 1.94475 1.88645 1.90730 1.93130 1.89811 2.03887 2.02389 1.89491 1.84964 1.92682 1.85128 1.82471 1.79371 1.82425 1.79770 1.71723 1.76506 1.82417 1.76578 1.90168 1.60049 1.84097 1.83045 1.49298 2.24181 1.71650 2.25347 1.80828 1.85560 1.88798 1.76750 2.03822 1.73135 2.11961 1.85609 3.15642 3.12908 2.95375 2.99285 2.83963 2.89128 2.97651 3.01215 2.93677 3.12431 3.16473 3.14812 3.21902 3.04527 3.19222 2.99632 3.17178 3.11238 0.88187 -3.13207 -1.19238 1.07687 2.99566 -1.01827 -1.53320 2.75775 0.79599 -1.19624 1.55169 -0.35221 -0.77781 -2.68170 -0.53601 1.24774 -3.03604 1.50460 -2.99484 -0.99543 -1.27881 0.55362 0.56126 2.39369 1.48418 -2.36453 -0.31781 -0.35587 2.07861 -2.15786 1.31990 -0.50098 -0.49866 -2.31953 -1.44571 2.41842 0.25261 0.28521 -2.13385 1.98352 -0.70807 1.19476 -2.85239 -2.59680 -0.69398 1.54206 0.01500 -1.80349 2.46261 1.66068 -0.15781 -2.17490 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00002 -0.00002 0.00001 -0.00016 0.00013 0.00059 -0.00042 -0.00003 -0.00002 0.00008 -0.00001 -0.00063 -0.00001 -0.00014 -0.00014 0.00174 0.00010 -0.00036 -0.00159 -0.00002 -0.00001 0.00001 -0.00005 0.00015 -0.00001 -0.00003 -0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00014 -0.00008 0.00022 0.00021 0.00001 -0.00021 -0.00007 -0.00003 -0.00003 0.00015 0.00009 -0.00000 0.00020 0.00033 -0.00015 0.00062 0.00007 -0.00001 0.00262 -0.00009 -0.00286 0.00074 0.00001 -0.00056 -0.00014 -0.00167 -0.00053 0.00271 -0.00009 0.00023 -0.00021 0.00062 0.00009 -0.00074 0.00073 0.00055 -0.00032 0.00027 -0.00016 -0.00018 -0.00020 0.00001 -0.00028 -0.00037 0.00011 -0.00005 -0.00019 0.00023 -0.00004 0.00018 -0.00008 0.00020 -0.00007 0.00010 -0.00015 -0.00018 -0.00043 0.00002 0.00011 0.00026 0.00035 0.00013 -0.00054 -0.00152 0.00062 -0.00005 -0.00103 0.00007 0.00013 -0.00005 0.00001 0.00028 -0.00193 -0.00048 0.00066 -0.00156 -0.00011 0.00108 0.00040 0.00103 0.00035 -0.00128 -0.00305 -0.00143 -0.00102 -0.00279 -0.00117 0.00123 0.00058 0.00331 0.00105 0.00040 0.00313 -0.00023 0.00025 -0.00050 -0.00031 0.00017 -0.00057 -0.00008 -0.00002 -0.00002 0.00001 -0.00016 0.00013 0.00059 -0.00042 -0.00003 -0.00002 0.00008 -0.00001 -0.00063 -0.00001 -0.00014 -0.00014 0.00174 0.00010 -0.00036 -0.00159 -0.00002 -0.00001 0.00001 -0.00005 0.00015 -0.00001 -0.00003 -0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00014 -0.00008 0.00022 0.00021 0.00001 -0.00021 -0.00007 -0.00003 -0.00003 0.00015 0.00009 -0.00000 0.00020 0.00033 -0.00015 0.00062 0.00007 -0.00001 0.00262 -0.00009 -0.00286 0.00074 0.00001 -0.00056 -0.00014 -0.00167 -0.00053 0.00271 -0.00009 0.00023 -0.00021 0.00062 0.00009 -0.00074 0.00073 0.00055 -0.00032 0.00027 -0.00016 -0.00018 -0.00020 0.00001 -0.00028 -0.00037 0.00011 -0.00005 -0.00019 0.00023 -0.00004 0.00018 -0.00008 0.00020 -0.00007 0.00010 -0.00015 -0.00018 -0.00043 0.00002 0.00011 0.00026 0.00035 0.00013 -0.00054 -0.00152 0.00062 -0.00005 -0.00103 0.00007 0.00013 -0.00005 0.00001 0.00028 -0.00193 -0.00048 0.00066 -0.00156 -0.00011 0.00108 0.00040 0.00103 0.00035 -0.00128 -0.00305 -0.00143 -0.00102 -0.00279 -0.00117 0.00123 0.00058 0.00331 0.00105 0.00040 0.00313 -0.00023 0.00025 -0.00050 -0.00031 0.00017 -0.00057 2.65749 2.69423 2.63062 2.80886 1.97218 1.94002 2.79288 2.87869 1.82994 1.83461 1.86652 1.82529 3.29324 1.86887 1.85135 3.32163 3.45533 1.84606 3.49093 3.54993 1.82574 3.31609 1.85336 1.84871 3.47678 1.82428 1.83384 1.86471 1.82432 1.89615 1.94473 1.88648 1.90729 1.93131 1.89808 2.03887 2.02374 1.89483 1.84986 1.92703 1.85129 1.82451 1.79364 1.82422 1.79767 1.71738 1.76515 1.82417 1.76598 1.90201 1.60033 1.84159 1.83052 1.49298 2.24444 1.71641 2.25061 1.80902 1.85561 1.88743 1.76737 2.03655 1.73082 2.12232 1.85600 3.15665 3.12887 2.95437 2.99294 2.83889 2.89200 2.97706 3.01183 2.93704 3.12415 3.16455 3.14792 3.21903 3.04499 3.19186 2.99643 3.17174 3.11219 0.88209 -3.13211 -1.19220 1.07678 2.99586 -1.01834 -1.53310 2.75761 0.79581 -1.19667 1.55171 -0.35210 -0.77755 -2.68135 -0.53588 1.24720 -3.03756 1.50522 -2.99488 -0.99645 -1.27875 0.55375 0.56121 2.39371 1.48446 -2.36646 -0.31829 -0.35522 2.07705 -2.15797 1.32098 -0.50058 -0.49762 -2.31918 -1.44699 2.41537 0.25118 0.28418 -2.13664 1.98235 -0.70684 1.19534 -2.84908 -2.59575 -0.69358 1.54519 0.01477 -1.80324 2.46211 1.66037 -0.15764 -2.17547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.007918 0.001112 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.970023e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 953.4905192613 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0306370785 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.406325 0.000000 1.425735 2.300481 0.000000 1.392076 2.312125 2.298099 0.000000 1.486378 2.341991 2.395222 2.340438 0.000000 2.167604 2.608081 2.789576 3.289051 1.043716 0.000000 2.144520 3.276361 2.722354 2.644325 1.026544 1.680941 0.000000 3.108233 3.389466 2.014898 4.264957 3.589725 3.364624 3.941444 0.000000 3.115403 4.176387 1.883971 3.614513 3.587955 3.910471 3.379359 2.407111 0.000000 3.475602 4.738391 3.712655 3.643175 2.549926 3.035707 1.523561 4.818453 3.621004 0.000000 3.828273 5.076102 3.728339 4.211370 2.970591 3.222183 2.031036 4.465664 3.252936 0.987675 0.000000 3.468971 3.541805 3.809667 4.709433 2.521175 1.477617 3.000694 3.602385 4.744060 4.079955 4.022202 0.000000 3.813972 4.091413 3.811549 5.072524 2.928810 1.973721 3.169997 3.264832 4.366399 3.987641 3.691972 0.988970 0.000000 4.171683 5.326528 4.571537 4.328225 3.024144 3.378410 2.068834 5.591243 4.558336 0.965908 1.560978 4.261325 4.225388 0.000000 3.475995 3.204900 3.751466 4.805194 2.907463 1.945092 3.593420 3.313134 4.887228 4.820637 4.764382 0.979764 1.556898 5.107165 0.000000 3.881762 3.960268 2.939515 5.126642 4.185639 3.738472 4.576174 0.968381 3.250997 5.450238 5.020158 3.583907 3.150674 6.141747 3.178570 0.000000 3.724257 3.494580 3.100351 5.052041 3.996683 3.438888 4.574217 1.522366 3.887034 5.653412 5.349677 3.139080 2.929579 6.274983 2.517556 0.976842 0.000000 4.054620 5.123951 2.841405 4.516440 4.367056 4.611723 4.017529 2.948781 0.970845 3.950426 3.390147 5.305182 4.777975 4.845192 5.510159 3.632259 4.410830 0.000000 4.489900 5.367130 3.147492 5.116721 4.875564 4.967071 4.664694 2.645197 1.531742 4.747681 4.127453 5.454805 4.855205 5.615427 5.535499 3.165898 4.053984 0.966147 0.000000 4.706562 5.208582 4.170577 5.905514 4.066771 3.355869 4.018333 3.086933 3.981519 4.378322 3.708398 2.737894 1.757806 4.736030 3.070790 2.813724 3.097414 4.046357 3.925688 0.000000 4.328277 4.731153 3.608312 5.574058 3.996261 3.352316 4.096399 2.207520 3.497412 4.648664 4.032523 2.882033 2.038163 5.161250 2.937793 1.847513 2.250398 3.638611 3.370296 0.980751 0.000000 4.575795 5.326633 3.991131 5.624384 3.897180 3.387032 3.616579 3.246225 3.486613 3.686660 2.902279 3.143284 2.228221 4.079938 3.638510 3.231131 3.664029 3.439005 3.481102 0.978322 1.552957 0.000000 3.671803 2.861801 3.753018 4.980314 3.832338 3.190134 4.694270 3.062978 5.134948 6.055811 6.015578 2.775397 3.147664 6.523459 1.827563 2.835328 1.879386 5.842874 5.683248 4.160560 3.612311 4.785327 0.000000 4.492378 3.494799 4.633011 5.735359 4.690144 4.047480 5.590814 3.900305 6.048270 6.979398 6.961958 3.519275 3.941490 7.411050 2.542823 3.573051 2.598700 6.752759 6.540782 4.953185 4.416929 5.650667 0.965377 0.000000 2.972643 1.963414 3.252821 4.189078 3.370353 2.959612 4.314038 3.080241 4.873143 5.759679 5.848173 2.999221 3.501766 6.271712 2.190146 3.148102 2.309111 5.686547 5.636401 4.611760 4.051374 5.080942 0.970441 1.549241 0.000000 4.655265 5.778056 4.053649 5.306023 4.026497 3.966600 3.341278 4.028592 3.004165 2.719588 1.743039 4.320786 3.625004 3.207459 4.944024 4.384498 4.947574 2.728091 3.189059 2.812440 3.152909 1.839754 6.069577 7.007505 6.118070 0.000000 4.375134 5.519822 3.532636 4.974829 4.069057 4.129082 3.473365 3.522884 2.163807 3.024883 2.164300 4.627252 3.964081 3.725059 5.101006 3.992686 4.669335 1.754809 2.261504 3.100076 3.135526 2.222347 5.955890 6.901632 5.939663 0.986763 0.000000 5.583377 6.734963 4.955914 6.148122 4.937185 4.887173 4.182593 4.875389 3.715771 3.313743 2.342350 5.172707 4.433799 3.662121 5.827786 5.179462 5.799291 3.240579 3.665954 3.446629 3.871725 2.483901 6.985533 7.912276 7.068564 0.965392 1.562655 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0763,-1.4865,.2197;-2.4226,-1.0801,.2221;-.3899,-.7955,1.2609;-.9588,-2.8586,.4233;-.4947,-1.1486,-1.1058;-.6359,-.1724,-1.4471;.4903,-1.4034,-1.2425;-.3228,1.1869,1.6148;1.3598,-.5109,1.8987;1.96,-1.7462,-1.4517;2.4702,-.9663,-1.1247;-.813,1.2041,-1.9541;-.0371,1.7023,-1.5964;2.1578,-1.819,-2.3944;-1.5758,1.5305,-1.433;-.4874,2.1333,1.492;-1.3284,2.1474,.9953;2.2326,-.1784,2.164;2.0438,.6306,2.6573;1.2412,2.5062,-.6966;.7313,2.4455,.1389;1.9535,1.8419,-.605;-2.8034,1.7384,-.0952;-3.6683,2.1655,-.1352;-2.9708,.8005,.0895;3.122,.4461,-.3383;2.9206,.2503,.6076;4.0776,.572,-.3922; 0.5867913 0.5120339 0.4048423 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.47D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558736058878 -936.558736059 1 9.335088724339e+02 -4.126562687607e+03 1.303024059931e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.01D+01 1.23D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.98D+00 1.47D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.39D-02 2.61D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.27D-04 9.94D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.34D-07 4.07D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.88D-10 1.07D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.88D-13 4.46D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.44D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.378 -1.057 104.505 -1.025 0.530 100.505 103.233 -1.250 98.625 -0.819 0.676 93.771 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15681.600S Fri May 5 12:04:56 2023 -24.65920 -24.65672 -24.65076 -19.16331 -19.14120 -19.13727 -19.13558 -19.13365 -19.12822 -19.12303 -19.11469 -6.87499 -1.21284 -1.16986 -1.16723 -1.06420 -1.03230 -1.03209 -1.02323 -1.01764 -1.01181 -1.01072 -0.99548 -0.59978 -0.58163 -0.55527 -0.55379 -0.55029 -0.53823 -0.53368 -0.53299 -0.52509 -0.52324 -0.51259 -0.50450 -0.44235 -0.43729 -0.43440 -0.43136 -0.42555 -0.40899 -0.40750 -0.40491 -0.39976 -0.39905 -0.38740 -0.38147 -0.38020 -0.37067 -0.33885 -0.33810 -0.33424 -0.33239 -0.32902 -0.32224 -0.31497 -0.00551 0.01938 0.02586 0.02981 0.06196 0.06765 0.07253 0.07993 0.09020 0.10861 0.11877 0.12313 0.12654 0.13693 0.13965 0.14384 0.15227 0.15943 0.16525 0.16724 0.18019 0.18436 0.18862 0.18883 0.19521 0.20097 0.20513 0.20823 0.21709 0.22660 0.22924 0.23549 0.23964 0.24344 0.25130 0.25464 0.26234 0.26366 0.26720 0.27272 0.27668 0.28284 0.28646 0.28770 0.29301 0.29557 0.29738 0.30783 0.31027 0.31740 0.32391 0.34888 0.34998 0.35438 0.36326 0.37423 0.38239 0.40563 0.42087 0.43490 0.44331 0.45437 0.45874 0.48498 0.49468 0.49728 0.50201 0.51047 0.52163 0.53486 0.54132 0.54682 0.55173 0.56583 0.58353 0.58771 0.59368 0.60415 0.61813 0.62719 0.64703 0.65019 0.66785 0.68077 0.69553 0.70219 0.73253 0.78302 0.92883 0.93828 0.95988 0.96594 0.97204 0.98773 0.98814 1.00762 1.01476 1.02386 1.02891 1.03880 1.04966 1.05468 1.06015 1.06472 1.07468 1.08242 1.09355 1.10384 1.10928 1.12434 1.12574 1.15314 1.15688 1.17985 1.23932 1.24477 1.26190 1.27145 1.27742 1.29116 1.30337 1.31619 1.31919 1.32552 1.33190 1.33911 1.35185 1.35845 1.36959 1.37687 1.38391 1.38680 1.39327 1.40534 1.42460 1.44268 1.44335 1.45188 1.46242 1.48085 1.48651 1.49519 1.51525 1.52313 1.54306 1.55961 1.57306 1.58811 1.59245 1.60657 1.62447 1.64330 1.64924 1.65704 1.67829 1.70112 1.70716 1.72153 1.75177 1.75562 1.79325 1.82203 1.84118 1.84787 1.89091 1.97686 2.00942 2.02416 2.03110 2.04068 2.05482 2.09429 2.11418 2.15000 2.17059 2.21738 2.26520 2.27235 2.28052 2.30650 2.33208 2.35887 2.37386 2.38363 2.39354 2.40963 2.42700 2.48499 2.53236 2.57498 2.61810 2.62895 2.67619 2.70000 2.70750 2.70807 2.73670 2.74726 2.76744 2.80170 2.83254 2.83929 2.88300 2.94621 3.06865 3.07824 3.09148 3.10134 3.11548 3.12112 3.12580 3.14054 3.14666 3.15421 3.16573 3.17417 3.19283 3.20358 3.23139 3.26625 3.30763 3.31236 3.31696 3.33094 3.33485 3.34833 3.37196 3.47178 3.61779 3.66436 3.69575 3.70084 3.70838 3.72298 3.75009 3.77376 3.79282 3.79603 3.80396 3.81760 3.83259 3.83389 3.87778 3.90157 3.90564 3.91862 3.92430 3.92848 3.93622 3.94311 3.94688 3.95188 3.97148 4.08123 4.23461 4.24848 4.39581 4.65019 4.66065 4.99081 5.00028 5.00915 5.01780 5.04752 5.05454 5.06521 5.09579 5.35875 5.37274 5.39423 5.41335 5.43153 5.45800 5.49884 5.56997 5.62715 5.63087 5.65211 5.66728 5.66883 5.72672 5.74393 5.79464 6.31790 6.32791 6.34428 6.39583 6.42919 6.44168 6.49349 6.62057 6.69260 14.55531 49.87582 49.89081 49.90416 49.91932 49.93036 49.93799 49.94320 49.98301 66.83049 66.84022 66.85044 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.032135 -0.427235 -0.471613 -0.412628 -0.919147 0.600625 0.575345 0.295707 0.335010 -0.758288 0.434858 -0.790769 0.412709 0.336532 0.376270 -0.663188 0.373286 -0.659021 0.315570 -0.770811 0.373715 0.388441 -0.699285 0.375835 0.323306 -0.758020 0.431289 0.349369 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 1.032135 -0.427235 -0.471613 -0.412628 0.256824 0.013102 -0.001789 0.005805 -0.008441 -0.008655 -0.000144 0.022638 0.00000 1.09072186e+00 1.30109876e+00 -6.35521479e-01 1.09378316e+02 -1.05701767e+00 1.04505373e+02 -1.02468595e+00 5.30040193e-01 1.00505466e+02 -14.8983 -5.5324 -0.0008 -0.0006 -0.0004 10.8394 27.9938 40.1276 46.2312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7438 40.0073 46.0251 46.4559 65.9567 75.1354 77.5351 93.0755 103.1292 117.7295 129.3117 139.2966 154.6015 178.4809 195.7737 202.3422 212.3172 221.6114 235.0340 238.7040 260.3229 265.3018 271.2190 297.7600 302.9869 319.1869 337.5937 354.8717 371.2394 399.1891 417.2880 430.6299 478.9467 486.3921 497.2078 508.7520 522.6206 538.6488 559.5985 604.8117 615.2413 639.3029 737.0976 739.0213 753.0315 802.2279 812.8761 833.9085 927.5132 979.5632 1028.1209 1060.0542 1168.8038 1302.5773 1588.6397 1603.3655 1617.5874 1628.0228 1646.3909 1651.0697 1665.9921 1731.6424 2273.1500 2620.4263 3313.9205 3323.0754 3379.7495 3475.6863 3522.4928 3541.8732 3581.1942 3704.1723 3715.5749 3776.6948 3819.9376 3825.8715 3828.7932 3841.6684 5.9020 7.8046 6.8300 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5587361 3.775E-9 1.427E-5 0.209364 0.2331955 -936.3255406 -936.3245964 -936.4021273 19.4296454,-22.0653382,2.6356929,4.1504072,-8.5694305,-5.8182076 C01 [X(B1F3H16O8)] -0.8486089 1.4581852 0.6633088 2.3008693 -0.0291691 -0.0003025 -0.0800363 2.3614223 0.0437852 -0.0134077 0.0417476 2.4319573 -1.282167 -0.1698379 0.170006 -0.1759328 -0.7200096 0.0372596 0.1789846 0.0364878 -0.6419794 -0.9785351 0.2392826 -0.3480614 0.2309415 -0.8497839 0.2663545 -0.3237804 0.2611593 -1.0060143 -0.6016939 -0.1226243 -0.0033752 -0.0925438 -1.3248874 -0.0325774 0.0031646 -0.0369202 -0.6067021 -1.3086447 -0.2189324 0.3169013 -0.2182616 -1.4323964 -0.289927 0.3013045 -0.2985758 -1.3066727 0.4789847 0.3840206 0.1201998 0.3800668 1.6937916 0.2573287 0.1225173 0.2446188 0.4174095 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3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8884,-1.5116,-.2245;2.2339,-1.2365,-.5271;.0631,-.8737,-1.1964;.6348,-2.8804,-.2333;.6033,-.9816,1.1346;.8786,.0077,1.3215;-.3516,-1.1265,1.4823;.071,1.0574,-1.7715;-1.7525,-.4948,-1.5275;-1.7727,-1.3051,2.0016;-2.2796,-.5198,1.6824;1.2501,1.4075,1.6144;.4572,1.9357,1.3492;-1.787,-1.2584,2.9663;1.9177,1.6033,.9245;.3242,1.9917,-1.7982;1.245,1.9793,-1.4722;-2.634,-.1117,-1.6644;-2.4876,.6189,-2.2794;-.9111,2.7562,.6114;-.5803,2.5593,-.2906;-1.6736,2.156,.7359;2.8715,1.5514,-.6335;3.756,1.8969,-.8077;2.9315,.5876,-.73;-2.9691,.8561,.8641;-2.9714,.5428,-.0716;-3.8841,1.0764,1.0791; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 953.4905192613 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0306370785 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406325 0.000000 1.425735 2.300481 0.000000 1.392076 2.312125 2.298099 0.000000 1.486378 2.341991 2.395222 2.340438 0.000000 2.167604 2.608081 2.789576 3.289051 1.043716 0.000000 2.144520 3.276361 2.722354 2.644325 1.026544 1.680941 0.000000 3.108233 3.389466 2.014898 4.264957 3.589725 3.364624 3.941444 0.000000 3.115403 4.176387 1.883971 3.614513 3.587955 3.910471 3.379359 2.407111 0.000000 3.475602 4.738391 3.712655 3.643175 2.549926 3.035707 1.523561 4.818453 3.621004 0.000000 3.828273 5.076102 3.728339 4.211370 2.970591 3.222183 2.031036 4.465664 3.252936 0.987675 0.000000 3.468971 3.541805 3.809667 4.709433 2.521175 1.477617 3.000694 3.602385 4.744060 4.079955 4.022202 0.000000 3.813972 4.091413 3.811549 5.072524 2.928810 1.973721 3.169997 3.264832 4.366399 3.987641 3.691972 0.988970 0.000000 4.171683 5.326528 4.571537 4.328225 3.024144 3.378410 2.068834 5.591243 4.558336 0.965908 1.560978 4.261325 4.225388 0.000000 3.475995 3.204900 3.751466 4.805194 2.907463 1.945092 3.593420 3.313134 4.887228 4.820637 4.764382 0.979764 1.556898 5.107165 0.000000 3.881762 3.960268 2.939515 5.126642 4.185639 3.738472 4.576174 0.968381 3.250997 5.450238 5.020158 3.583907 3.150674 6.141747 3.178570 0.000000 3.724257 3.494580 3.100351 5.052041 3.996683 3.438888 4.574217 1.522366 3.887034 5.653412 5.349677 3.139080 2.929579 6.274983 2.517556 0.976842 0.000000 4.054620 5.123951 2.841405 4.516440 4.367056 4.611723 4.017529 2.948781 0.970845 3.950426 3.390147 5.305182 4.777975 4.845192 5.510159 3.632259 4.410830 0.000000 4.489900 5.367130 3.147492 5.116721 4.875564 4.967071 4.664694 2.645197 1.531742 4.747681 4.127453 5.454805 4.855205 5.615427 5.535499 3.165898 4.053984 0.966147 0.000000 4.706562 5.208582 4.170577 5.905514 4.066771 3.355869 4.018333 3.086933 3.981519 4.378322 3.708398 2.737894 1.757806 4.736030 3.070790 2.813724 3.097414 4.046357 3.925688 0.000000 4.328277 4.731153 3.608312 5.574058 3.996261 3.352316 4.096399 2.207520 3.497412 4.648664 4.032523 2.882033 2.038163 5.161250 2.937793 1.847513 2.250398 3.638611 3.370296 0.980751 0.000000 4.575795 5.326633 3.991131 5.624384 3.897180 3.387032 3.616579 3.246225 3.486613 3.686660 2.902279 3.143284 2.228221 4.079938 3.638510 3.231131 3.664029 3.439005 3.481102 0.978322 1.552957 0.000000 3.671803 2.861801 3.753018 4.980314 3.832338 3.190134 4.694270 3.062978 5.134948 6.055811 6.015578 2.775397 3.147664 6.523459 1.827563 2.835328 1.879386 5.842874 5.683248 4.160560 3.612311 4.785327 0.000000 4.492378 3.494799 4.633011 5.735359 4.690144 4.047480 5.590814 3.900305 6.048270 6.979398 6.961958 3.519275 3.941490 7.411050 2.542823 3.573051 2.598700 6.752759 6.540782 4.953185 4.416929 5.650667 0.965377 0.000000 2.972643 1.963414 3.252821 4.189078 3.370353 2.959612 4.314038 3.080241 4.873143 5.759679 5.848173 2.999221 3.501766 6.271712 2.190146 3.148102 2.309111 5.686547 5.636401 4.611760 4.051374 5.080942 0.970441 1.549241 0.000000 4.655265 5.778056 4.053649 5.306023 4.026497 3.966600 3.341278 4.028592 3.004165 2.719588 1.743039 4.320786 3.625004 3.207459 4.944024 4.384498 4.947574 2.728091 3.189059 2.812440 3.152909 1.839754 6.069577 7.007505 6.118070 0.000000 4.375134 5.519822 3.532636 4.974829 4.069057 4.129082 3.473365 3.522884 2.163807 3.024883 2.164300 4.627252 3.964081 3.725059 5.101006 3.992686 4.669335 1.754809 2.261504 3.100076 3.135526 2.222347 5.955890 6.901632 5.939663 0.986763 0.000000 5.583377 6.734963 4.955914 6.148122 4.937185 4.887173 4.182593 4.875389 3.715771 3.313743 2.342350 5.172707 4.433799 3.662121 5.827786 5.179462 5.799291 3.240579 3.665954 3.446629 3.871725 2.483901 6.985533 7.912276 7.068564 0.965392 1.562655 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0763,-1.4865,.2197;-2.4226,-1.0801,.2221;-.3899,-.7955,1.2609;-.9588,-2.8586,.4233;-.4947,-1.1486,-1.1058;-.6359,-.1724,-1.4471;.4903,-1.4034,-1.2425;-.3228,1.1869,1.6148;1.3598,-.5109,1.8987;1.96,-1.7462,-1.4517;2.4702,-.9663,-1.1247;-.813,1.2041,-1.9541;-.0371,1.7023,-1.5964;2.1578,-1.819,-2.3944;-1.5758,1.5305,-1.433;-.4874,2.1333,1.492;-1.3284,2.1474,.9953;2.2326,-.1784,2.164;2.0438,.6306,2.6573;1.2412,2.5062,-.6966;.7313,2.4455,.1389;1.9535,1.8419,-.605;-2.8034,1.7384,-.0952;-3.6683,2.1655,-.1352;-2.9708,.8005,.0895;3.122,.4461,-.3383;2.9206,.2503,.6076;4.0776,.572,-.3922; 0.5867913 0.5120339 0.4048423 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.47D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558736058871 -936.558736059 1 9.335088441240e+02 -4.126562681580e+03 1.303024082214e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT198.100S Fri May 5 12:05:21 2023 -24.65920 -24.65672 -24.65076 -19.16330 -19.14120 -19.13727 -19.13558 -19.13365 -19.12822 -19.12303 -19.11469 -6.87499 -1.21284 -1.16986 -1.16723 -1.06420 -1.03230 -1.03209 -1.02323 -1.01764 -1.01181 -1.01072 -0.99548 -0.59978 -0.58162 -0.55527 -0.55379 -0.55029 -0.53822 -0.53368 -0.53299 -0.52509 -0.52324 -0.51259 -0.50450 -0.44235 -0.43729 -0.43440 -0.43136 -0.42555 -0.40899 -0.40750 -0.40491 -0.39976 -0.39905 -0.38740 -0.38147 -0.38020 -0.37067 -0.33885 -0.33810 -0.33424 -0.33239 -0.32902 -0.32224 -0.31497 -0.00551 0.01938 0.02586 0.02981 0.06196 0.06765 0.07253 0.07993 0.09020 0.10861 0.11877 0.12313 0.12654 0.13693 0.13965 0.14384 0.15227 0.15943 0.16525 0.16724 0.18019 0.18436 0.18862 0.18883 0.19521 0.20097 0.20513 0.20823 0.21709 0.22660 0.22924 0.23549 0.23964 0.24344 0.25130 0.25464 0.26234 0.26366 0.26720 0.27272 0.27668 0.28284 0.28646 0.28770 0.29301 0.29557 0.29738 0.30783 0.31027 0.31740 0.32391 0.34888 0.34998 0.35438 0.36326 0.37423 0.38239 0.40563 0.42087 0.43490 0.44331 0.45437 0.45874 0.48498 0.49468 0.49728 0.50201 0.51047 0.52163 0.53486 0.54132 0.54682 0.55173 0.56583 0.58353 0.58771 0.59368 0.60415 0.61813 0.62719 0.64703 0.65019 0.66785 0.68077 0.69553 0.70219 0.73253 0.78302 0.92883 0.93828 0.95988 0.96594 0.97204 0.98773 0.98814 1.00762 1.01476 1.02386 1.02891 1.03880 1.04966 1.05468 1.06015 1.06472 1.07468 1.08242 1.09355 1.10384 1.10928 1.12434 1.12574 1.15314 1.15688 1.17985 1.23932 1.24477 1.26190 1.27145 1.27742 1.29116 1.30337 1.31619 1.31919 1.32552 1.33190 1.33911 1.35185 1.35845 1.36959 1.37687 1.38391 1.38680 1.39327 1.40534 1.42460 1.44268 1.44335 1.45188 1.46242 1.48085 1.48651 1.49519 1.51525 1.52313 1.54306 1.55961 1.57306 1.58811 1.59245 1.60657 1.62447 1.64330 1.64924 1.65704 1.67829 1.70112 1.70716 1.72153 1.75177 1.75562 1.79325 1.82203 1.84118 1.84787 1.89091 1.97686 2.00942 2.02416 2.03110 2.04068 2.05482 2.09429 2.11418 2.15000 2.17059 2.21738 2.26520 2.27235 2.28052 2.30650 2.33208 2.35887 2.37386 2.38363 2.39354 2.40963 2.42700 2.48499 2.53236 2.57498 2.61810 2.62895 2.67619 2.70000 2.70750 2.70807 2.73670 2.74726 2.76744 2.80170 2.83254 2.83929 2.88300 2.94621 3.06865 3.07824 3.09148 3.10134 3.11548 3.12112 3.12580 3.14054 3.14666 3.15421 3.16573 3.17417 3.19283 3.20358 3.23139 3.26625 3.30763 3.31236 3.31696 3.33094 3.33485 3.34833 3.37196 3.47178 3.61779 3.66436 3.69575 3.70084 3.70838 3.72298 3.75009 3.77376 3.79282 3.79603 3.80396 3.81760 3.83259 3.83389 3.87778 3.90157 3.90564 3.91862 3.92430 3.92848 3.93622 3.94311 3.94688 3.95188 3.97148 4.08122 4.23461 4.24848 4.39581 4.65019 4.66065 4.99081 5.00028 5.00915 5.01780 5.04752 5.05455 5.06521 5.09579 5.35875 5.37274 5.39423 5.41335 5.43153 5.45801 5.49884 5.56997 5.62715 5.63087 5.65211 5.66728 5.66883 5.72672 5.74393 5.79464 6.31790 6.32791 6.34428 6.39583 6.42919 6.44168 6.49349 6.62057 6.69260 14.55531 49.87582 49.89081 49.90416 49.91932 49.93036 49.93799 49.94320 49.98301 66.83049 66.84022 66.85044 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.032135 -0.427236 -0.471613 -0.412628 -0.919145 0.600625 0.575345 0.295707 0.335010 -0.758288 0.434858 -0.790769 0.412709 0.336532 0.376270 -0.663187 0.373285 -0.659021 0.315570 -0.770811 0.373715 0.388441 -0.699284 0.375835 0.323305 -0.758019 0.431289 0.349369 -0.00000 2.7723 3.3071 -1.6153 4.6078 -47.3696 -101.1141 -76.8703 -12.9411 -4.5633 10.0357 27.7484 -25.9961 -1.7523 -12.9411 -4.5633 10.0357 12.7235 -1.9048 -1.0474 -20.9696 56.3274 -22.2495 24.7232 -22.8637 -8.3978 21.7209 -924.9362 -1510.4644 -717.2576 -106.7066 -71.0933 -116.6479 18.2221 -64.9668 75.0671 -432.7704 -360.9435 -360.6483 41.8195 18.5001 7.1446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5587361 RMSD=5.627e-09 Dipole=-0.8486086,1.4581868,0.66331 Quadrupole=19.4296321,-22.0653279,2.6356958,4.1504026,-8.5694297,-5.8182093 PG=C01 [X(B1F3H16O8)] 0 0.888372561 -1.5116250965 -0.2245130676 0 2.2339155672 -1.2364746178 -0.5270960931 0 0.0630642637 -0.8736715995 -1.1964188136 0 0.6347902018 -2.880381583 -0.233347884 0 0.6033365133 -0.9815833343 1.134578986 0 0.8785936062 0.0076795535 1.3214899301 0 -0.351603592 -1.1264843553 1.4822652626 0 0.0710280891 1.0573963627 -1.771506295 0 -1.7524864112 -0.4948378764 -1.5274880037 0 -1.7727238753 -1.305118377 2.0016344649 0 -2.27956546 -0.5198287929 1.6823650737 0 1.2501474116 1.4075048513 1.6143876909 0 0.4572235557 1.9356987112 1.3491614758 0 -1.7869747329 -1.2584079665 2.9663070407 0 1.9177399141 1.603287791 0.9245126028 0 0.3242404901 1.9917051882 -1.7982065136 0 1.2449857028 1.9792555967 -1.4721800774 0 -2.6339692465 -0.1117198727 -1.6644153734 0 -2.4876360863 0.6188723212 -2.2794448111 0 -0.9111149777 2.7562487881 0.6114430767 0 -0.580292078 2.5593258497 -0.2905825261 0 -1.6735905225 2.156042678 0.7359343397 0 2.8715427256 1.55135744 -0.6335468667 0 3.7559568749 1.8969340494 -0.8077335313 0 2.9315152015 0.5875836116 -0.7299800317 0 -2.9691226255 0.8560959935 0.8641187218 0 -2.9713756337 0.5428221947 -0.0715921228 0 -3.8841231539 1.0764307344 1.0790792561 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8884,-1.5116,-.2245;2.2339,-1.2365,-.5271;.0631,-.8737,-1.1964;.6348,-2.8804,-.2333;.6033,-.9816,1.1346;.8786,.0077,1.3215;-.3516,-1.1265,1.4823;.071,1.0574,-1.7715;-1.7525,-.4948,-1.5275;-1.7727,-1.3051,2.0016;-2.2796,-.5198,1.6824;1.2501,1.4075,1.6144;.4572,1.9357,1.3492;-1.787,-1.2584,2.9663;1.9177,1.6033,.9245;.3242,1.9917,-1.7982;1.245,1.9793,-1.4722;-2.634,-.1117,-1.6644;-2.4876,.6189,-2.2794;-.9111,2.7562,.6114;-.5803,2.5593,-.2906;-1.6736,2.156,.7359;2.8715,1.5514,-.6335;3.756,1.8969,-.8077;2.9315,.5876,-.73;-2.9691,.8561,.8641;-2.9714,.5428,-.0716;-3.8841,1.0764,1.0791; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 953.4905192613 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0306370785 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406325 0.000000 1.425735 2.300481 0.000000 1.392076 2.312125 2.298099 0.000000 1.486378 2.341991 2.395222 2.340438 0.000000 2.167604 2.608081 2.789576 3.289051 1.043716 0.000000 2.144520 3.276361 2.722354 2.644325 1.026544 1.680941 0.000000 3.108233 3.389466 2.014898 4.264957 3.589725 3.364624 3.941444 0.000000 3.115403 4.176387 1.883971 3.614513 3.587955 3.910471 3.379359 2.407111 0.000000 3.475602 4.738391 3.712655 3.643175 2.549926 3.035707 1.523561 4.818453 3.621004 0.000000 3.828273 5.076102 3.728339 4.211370 2.970591 3.222183 2.031036 4.465664 3.252936 0.987675 0.000000 3.468971 3.541805 3.809667 4.709433 2.521175 1.477617 3.000694 3.602385 4.744060 4.079955 4.022202 0.000000 3.813972 4.091413 3.811549 5.072524 2.928810 1.973721 3.169997 3.264832 4.366399 3.987641 3.691972 0.988970 0.000000 4.171683 5.326528 4.571537 4.328225 3.024144 3.378410 2.068834 5.591243 4.558336 0.965908 1.560978 4.261325 4.225388 0.000000 3.475995 3.204900 3.751466 4.805194 2.907463 1.945092 3.593420 3.313134 4.887228 4.820637 4.764382 0.979764 1.556898 5.107165 0.000000 3.881762 3.960268 2.939515 5.126642 4.185639 3.738472 4.576174 0.968381 3.250997 5.450238 5.020158 3.583907 3.150674 6.141747 3.178570 0.000000 3.724257 3.494580 3.100351 5.052041 3.996683 3.438888 4.574217 1.522366 3.887034 5.653412 5.349677 3.139080 2.929579 6.274983 2.517556 0.976842 0.000000 4.054620 5.123951 2.841405 4.516440 4.367056 4.611723 4.017529 2.948781 0.970845 3.950426 3.390147 5.305182 4.777975 4.845192 5.510159 3.632259 4.410830 0.000000 4.489900 5.367130 3.147492 5.116721 4.875564 4.967071 4.664694 2.645197 1.531742 4.747681 4.127453 5.454805 4.855205 5.615427 5.535499 3.165898 4.053984 0.966147 0.000000 4.706562 5.208582 4.170577 5.905514 4.066771 3.355869 4.018333 3.086933 3.981519 4.378322 3.708398 2.737894 1.757806 4.736030 3.070790 2.813724 3.097414 4.046357 3.925688 0.000000 4.328277 4.731153 3.608312 5.574058 3.996261 3.352316 4.096399 2.207520 3.497412 4.648664 4.032523 2.882033 2.038163 5.161250 2.937793 1.847513 2.250398 3.638611 3.370296 0.980751 0.000000 4.575795 5.326633 3.991131 5.624384 3.897180 3.387032 3.616579 3.246225 3.486613 3.686660 2.902279 3.143284 2.228221 4.079938 3.638510 3.231131 3.664029 3.439005 3.481102 0.978322 1.552957 0.000000 3.671803 2.861801 3.753018 4.980314 3.832338 3.190134 4.694270 3.062978 5.134948 6.055811 6.015578 2.775397 3.147664 6.523459 1.827563 2.835328 1.879386 5.842874 5.683248 4.160560 3.612311 4.785327 0.000000 4.492378 3.494799 4.633011 5.735359 4.690144 4.047480 5.590814 3.900305 6.048270 6.979398 6.961958 3.519275 3.941490 7.411050 2.542823 3.573051 2.598700 6.752759 6.540782 4.953185 4.416929 5.650667 0.965377 0.000000 2.972643 1.963414 3.252821 4.189078 3.370353 2.959612 4.314038 3.080241 4.873143 5.759679 5.848173 2.999221 3.501766 6.271712 2.190146 3.148102 2.309111 5.686547 5.636401 4.611760 4.051374 5.080942 0.970441 1.549241 0.000000 4.655265 5.778056 4.053649 5.306023 4.026497 3.966600 3.341278 4.028592 3.004165 2.719588 1.743039 4.320786 3.625004 3.207459 4.944024 4.384498 4.947574 2.728091 3.189059 2.812440 3.152909 1.839754 6.069577 7.007505 6.118070 0.000000 4.375134 5.519822 3.532636 4.974829 4.069057 4.129082 3.473365 3.522884 2.163807 3.024883 2.164300 4.627252 3.964081 3.725059 5.101006 3.992686 4.669335 1.754809 2.261504 3.100076 3.135526 2.222347 5.955890 6.901632 5.939663 0.986763 0.000000 5.583377 6.734963 4.955914 6.148122 4.937185 4.887173 4.182593 4.875389 3.715771 3.313743 2.342350 5.172707 4.433799 3.662121 5.827786 5.179462 5.799291 3.240579 3.665954 3.446629 3.871725 2.483901 6.985533 7.912276 7.068564 0.965392 1.562655 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0763,-1.4865,.2197;-2.4226,-1.0801,.2221;-.3899,-.7955,1.2609;-.9588,-2.8586,.4233;-.4947,-1.1486,-1.1058;-.6359,-.1724,-1.4471;.4903,-1.4034,-1.2425;-.3228,1.1869,1.6148;1.3598,-.5109,1.8987;1.96,-1.7462,-1.4517;2.4702,-.9663,-1.1247;-.813,1.2041,-1.9541;-.0371,1.7023,-1.5964;2.1578,-1.819,-2.3944;-1.5758,1.5305,-1.433;-.4874,2.1333,1.492;-1.3284,2.1474,.9953;2.2326,-.1784,2.164;2.0438,.6306,2.6573;1.2412,2.5062,-.6966;.7313,2.4455,.1389;1.9535,1.8419,-.605;-2.8034,1.7384,-.0952;-3.6683,2.1655,-.1352;-2.9708,.8005,.0895;3.122,.4461,-.3383;2.9206,.2503,.6076;4.0776,.572,-.3922; 0.5867913 0.5120339 0.4048423 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.47D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558736058872 -936.558736059 1 9.335088441240e+02 -4.126562681580e+03 1.303024082214e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6317 162.46 0.0280 0.000 55 57 -0.14500 56 57 0.67149 56 59 0.10997 -936.278275309 2 Singlet-A 7.7720 159.53 0.0149 0.000 55 57 0.66381 55 59 0.12476 56 57 0.14786 3 Singlet-A 7.9659 155.64 0.0642 0.000 53 57 0.44900 53 58 0.13082 54 57 0.48522 4 Singlet-A 8.0123 154.74 0.0191 0.000 52 57 -0.10291 52 58 -0.11060 53 57 0.47770 54 57 -0.45892 5 Singlet-A 8.1213 152.67 0.0738 0.000 51 57 -0.24458 51 58 0.16236 52 57 0.59718 54 58 0.12217 6 Singlet-A 8.2019 151.16 0.1101 0.000 50 58 -0.10045 51 57 0.58759 51 58 -0.11379 52 57 0.27677 52 58 0.11376 7 Singlet-A 8.2472 150.33 0.0532 0.000 50 57 0.65602 50 58 0.13990 51 58 -0.10354 8 Singlet-A 8.4638 146.49 0.0006 0.000 56 58 0.68657 9 Singlet-A 8.6179 143.87 0.0005 0.000 55 58 0.66899 10 Singlet-A 8.6868 142.73 0.0057 0.000 56 57 -0.10449 56 59 0.65367 56 60 0.18354 11 Singlet-A 8.7543 141.63 0.0147 0.000 54 58 0.19058 56 59 -0.16423 56 60 0.61691 56 63 -0.11852 12 Singlet-A 8.8111 140.71 0.0095 0.000 52 57 -0.16208 52 58 -0.13391 54 58 0.60852 56 60 -0.18551 13 Singlet-A 8.8530 140.05 0.0022 0.000 55 57 -0.13353 55 59 0.62268 55 60 0.17788 14 Singlet-A 8.8879 139.50 0.0278 0.000 51 57 -0.20677 51 58 -0.26605 52 58 0.48281 53 58 0.15261 54 57 -0.12629 54 58 0.11406 54 60 -0.12413 55 59 0.13075 55 60 0.13470 15 Singlet-A 8.9233 138.94 0.0135 0.000 49 57 0.12839 51 58 0.14778 52 58 -0.10043 53 57 -0.20047 53 58 0.57984 54 59 0.10192 16 Singlet-A 8.9630 138.33 0.0061 0.000 50 58 -0.11250 51 58 -0.22787 52 58 -0.24783 54 60 0.13591 55 59 -0.13470 55 60 0.53517 17 Singlet-A 8.9761 138.13 0.0076 0.000 50 58 0.18137 51 58 0.44197 52 58 0.22537 54 60 -0.10495 55 59 -0.15936 55 60 0.35619 18 Singlet-A 8.9963 137.82 0.0349 0.000 49 57 -0.17496 50 57 -0.17214 50 58 0.36618 50 59 -0.12300 50 60 -0.13443 51 57 0.10311 51 58 -0.10656 53 58 0.17111 53 59 0.22403 53 60 0.15898 54 59 -0.28364 19 Singlet-A 9.0208 137.44 0.0025 0.000 49 57 -0.11342 50 58 0.16417 53 58 -0.10800 53 59 0.22019 53 60 0.15433 54 59 0.48131 54 60 0.31648 20 Singlet-A 9.0781 136.58 0.0052 0.000 49 57 0.28763 50 58 -0.23312 53 58 -0.19688 53 59 0.43043 53 60 0.21992 54 60 -0.21035 PT10308.500S Fri May 5 12:26:52 2023 -24.65920 -24.65672 -24.65076 -19.16330 -19.14120 -19.13727 -19.13558 -19.13365 -19.12822 -19.12303 -19.11469 -6.87499 -1.21284 -1.16986 -1.16723 -1.06420 -1.03230 -1.03209 -1.02323 -1.01764 -1.01181 -1.01072 -0.99548 -0.59978 -0.58162 -0.55527 -0.55379 -0.55029 -0.53822 -0.53368 -0.53299 -0.52509 -0.52324 -0.51259 -0.50450 -0.44235 -0.43729 -0.43440 -0.43136 -0.42555 -0.40899 -0.40750 -0.40491 -0.39976 -0.39905 -0.38740 -0.38147 -0.38020 -0.37067 -0.33885 -0.33810 -0.33424 -0.33239 -0.32902 -0.32224 -0.31497 -0.00551 0.01938 0.02586 0.02981 0.06196 0.06765 0.07253 0.07993 0.09020 0.10861 0.11877 0.12313 0.12654 0.13693 0.13965 0.14384 0.15227 0.15943 0.16525 0.16724 0.18019 0.18436 0.18862 0.18883 0.19521 0.20097 0.20513 0.20823 0.21709 0.22660 0.22924 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5.74393 5.79464 6.31790 6.32791 6.34428 6.39583 6.42919 6.44168 6.49349 6.62057 6.69260 14.55531 49.87582 49.89081 49.90416 49.91932 49.93036 49.93799 49.94320 49.98301 66.83049 66.84022 66.85044 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.032135 -0.427236 -0.471613 -0.412628 -0.919145 0.600625 0.575345 0.295707 0.335010 -0.758288 0.434858 -0.790769 0.412709 0.336532 0.376270 -0.663187 0.373285 -0.659021 0.315570 -0.770811 0.373715 0.388441 -0.699284 0.375835 0.323305 -0.758019 0.431289 0.349369 -0.00000 2.7723 3.3071 -1.6153 4.6078 -47.3696 -101.1141 -76.8703 -12.9411 -4.5633 10.0357 27.7484 -25.9961 -1.7523 -12.9411 -4.5633 10.0357 12.7235 -1.9048 -1.0474 -20.9696 56.3274 -22.2495 24.7232 -22.8637 -8.3978 21.7209 -924.9362 -1510.4644 -717.2576 -106.7066 -71.0933 -116.6479 18.2221 -64.9668 75.0671 -432.7704 -360.9435 -360.6483 41.8195 18.5001 7.1446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5587361 RMSD=5.628e-09 PG=C01 [X(B1F3H16O8)] 0 0.888372561 -1.5116250965 -0.2245130676 0 2.2339155672 -1.2364746178 -0.5270960931 0 0.0630642637 -0.8736715995 -1.1964188136 0 0.6347902018 -2.880381583 -0.233347884 0 0.6033365133 -0.9815833343 1.134578986 0 0.8785936062 0.0076795535 1.3214899301 0 -0.351603592 -1.1264843553 1.4822652626 0 0.0710280891 1.0573963627 -1.771506295 0 -1.7524864112 -0.4948378764 -1.5274880037 0 -1.7727238753 -1.305118377 2.0016344649 0 -2.27956546 -0.5198287929 1.6823650737 0 1.2501474116 1.4075048513 1.6143876909 0 0.4572235557 1.9356987112 1.3491614758 0 -1.7869747329 -1.2584079665 2.9663070407 0 1.9177399141 1.603287791 0.9245126028 0 0.3242404901 1.9917051882 -1.7982065136 0 1.2449857028 1.9792555967 -1.4721800774 0 -2.6339692465 -0.1117198727 -1.6644153734 0 -2.4876360863 0.6188723212 -2.2794448111 0 -0.9111149777 2.7562487881 0.6114430767 0 -0.580292078 2.5593258497 -0.2905825261 0 -1.6735905225 2.156042678 0.7359343397 0 2.8715427256 1.55135744 -0.6335468667 0 3.7559568749 1.8969340494 -0.8077335313 0 2.9315152015 0.5875836116 -0.7299800317 0 -2.9691226255 0.8560959935 0.8641187218 0 -2.9713756337 0.5428221947 -0.0715921228 0 -3.8841231539 1.0764307344 1.0790792561 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8884,-1.5116,-.2245;2.2339,-1.2365,-.5271;.0631,-.8737,-1.1964;.6348,-2.8804,-.2333;.6033,-.9816,1.1346;.8786,.0077,1.3215;-.3516,-1.1265,1.4823;.071,1.0574,-1.7715;-1.7525,-.4948,-1.5275;-1.7727,-1.3051,2.0016;-2.2796,-.5198,1.6824;1.2501,1.4075,1.6144;.4572,1.9357,1.3492;-1.787,-1.2584,2.9663;1.9177,1.6033,.9245;.3242,1.9917,-1.7982;1.245,1.9793,-1.4722;-2.634,-.1117,-1.6644;-2.4876,.6189,-2.2794;-.9111,2.7562,.6114;-.5803,2.5593,-.2906;-1.6736,2.156,.7359;2.8715,1.5514,-.6335;3.756,1.8969,-.8077;2.9315,.5876,-.73;-2.9691,.8561,.8641;-2.9714,.5428,-.0716;-3.8841,1.0764,1.0791; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 953.4905192613 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0306370785 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406325 0.000000 1.425735 2.300481 0.000000 1.392076 2.312125 2.298099 0.000000 1.486378 2.341991 2.395222 2.340438 0.000000 2.167604 2.608081 2.789576 3.289051 1.043716 0.000000 2.144520 3.276361 2.722354 2.644325 1.026544 1.680941 0.000000 3.108233 3.389466 2.014898 4.264957 3.589725 3.364624 3.941444 0.000000 3.115403 4.176387 1.883971 3.614513 3.587955 3.910471 3.379359 2.407111 0.000000 3.475602 4.738391 3.712655 3.643175 2.549926 3.035707 1.523561 4.818453 3.621004 0.000000 3.828273 5.076102 3.728339 4.211370 2.970591 3.222183 2.031036 4.465664 3.252936 0.987675 0.000000 3.468971 3.541805 3.809667 4.709433 2.521175 1.477617 3.000694 3.602385 4.744060 4.079955 4.022202 0.000000 3.813972 4.091413 3.811549 5.072524 2.928810 1.973721 3.169997 3.264832 4.366399 3.987641 3.691972 0.988970 0.000000 4.171683 5.326528 4.571537 4.328225 3.024144 3.378410 2.068834 5.591243 4.558336 0.965908 1.560978 4.261325 4.225388 0.000000 3.475995 3.204900 3.751466 4.805194 2.907463 1.945092 3.593420 3.313134 4.887228 4.820637 4.764382 0.979764 1.556898 5.107165 0.000000 3.881762 3.960268 2.939515 5.126642 4.185639 3.738472 4.576174 0.968381 3.250997 5.450238 5.020158 3.583907 3.150674 6.141747 3.178570 0.000000 3.724257 3.494580 3.100351 5.052041 3.996683 3.438888 4.574217 1.522366 3.887034 5.653412 5.349677 3.139080 2.929579 6.274983 2.517556 0.976842 0.000000 4.054620 5.123951 2.841405 4.516440 4.367056 4.611723 4.017529 2.948781 0.970845 3.950426 3.390147 5.305182 4.777975 4.845192 5.510159 3.632259 4.410830 0.000000 4.489900 5.367130 3.147492 5.116721 4.875564 4.967071 4.664694 2.645197 1.531742 4.747681 4.127453 5.454805 4.855205 5.615427 5.535499 3.165898 4.053984 0.966147 0.000000 4.706562 5.208582 4.170577 5.905514 4.066771 3.355869 4.018333 3.086933 3.981519 4.378322 3.708398 2.737894 1.757806 4.736030 3.070790 2.813724 3.097414 4.046357 3.925688 0.000000 4.328277 4.731153 3.608312 5.574058 3.996261 3.352316 4.096399 2.207520 3.497412 4.648664 4.032523 2.882033 2.038163 5.161250 2.937793 1.847513 2.250398 3.638611 3.370296 0.980751 0.000000 4.575795 5.326633 3.991131 5.624384 3.897180 3.387032 3.616579 3.246225 3.486613 3.686660 2.902279 3.143284 2.228221 4.079938 3.638510 3.231131 3.664029 3.439005 3.481102 0.978322 1.552957 0.000000 3.671803 2.861801 3.753018 4.980314 3.832338 3.190134 4.694270 3.062978 5.134948 6.055811 6.015578 2.775397 3.147664 6.523459 1.827563 2.835328 1.879386 5.842874 5.683248 4.160560 3.612311 4.785327 0.000000 4.492378 3.494799 4.633011 5.735359 4.690144 4.047480 5.590814 3.900305 6.048270 6.979398 6.961958 3.519275 3.941490 7.411050 2.542823 3.573051 2.598700 6.752759 6.540782 4.953185 4.416929 5.650667 0.965377 0.000000 2.972643 1.963414 3.252821 4.189078 3.370353 2.959612 4.314038 3.080241 4.873143 5.759679 5.848173 2.999221 3.501766 6.271712 2.190146 3.148102 2.309111 5.686547 5.636401 4.611760 4.051374 5.080942 0.970441 1.549241 0.000000 4.655265 5.778056 4.053649 5.306023 4.026497 3.966600 3.341278 4.028592 3.004165 2.719588 1.743039 4.320786 3.625004 3.207459 4.944024 4.384498 4.947574 2.728091 3.189059 2.812440 3.152909 1.839754 6.069577 7.007505 6.118070 0.000000 4.375134 5.519822 3.532636 4.974829 4.069057 4.129082 3.473365 3.522884 2.163807 3.024883 2.164300 4.627252 3.964081 3.725059 5.101006 3.992686 4.669335 1.754809 2.261504 3.100076 3.135526 2.222347 5.955890 6.901632 5.939663 0.986763 0.000000 5.583377 6.734963 4.955914 6.148122 4.937185 4.887173 4.182593 4.875389 3.715771 3.313743 2.342350 5.172707 4.433799 3.662121 5.827786 5.179462 5.799291 3.240579 3.665954 3.446629 3.871725 2.483901 6.985533 7.912276 7.068564 0.965392 1.562655 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0763,-1.4865,.2197;-2.4226,-1.0801,.2221;-.3899,-.7955,1.2609;-.9588,-2.8586,.4233;-.4947,-1.1486,-1.1058;-.6359,-.1724,-1.4471;.4903,-1.4034,-1.2425;-.3228,1.1869,1.6148;1.3598,-.5109,1.8987;1.96,-1.7462,-1.4517;2.4702,-.9663,-1.1247;-.813,1.2041,-1.9541;-.0371,1.7023,-1.5964;2.1578,-1.819,-2.3944;-1.5758,1.5305,-1.433;-.4874,2.1333,1.492;-1.3284,2.1474,.9953;2.2326,-.1784,2.164;2.0438,.6306,2.6573;1.2412,2.5062,-.6966;.7313,2.4455,.1389;1.9535,1.8419,-.605;-2.8034,1.7384,-.0952;-3.6683,2.1655,-.1352;-2.9708,.8005,.0895;3.122,.4461,-.3383;2.9206,.2503,.6076;4.0776,.572,-.3922; 0.5867913 0.5120339 0.4048423 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 4.01D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 673 673 673 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564915288544 -936.602393406561 -0.037478118017 -936.602561626241 -0.000168219680 -936.602712737124 -0.000151110883 -936.602722422330 -0.000009685206 -936.602723320339 -0.000000898008 -936.602723356329 -0.000000035991 -936.602723367359 -0.000000011029 -936.602723367396 -0.000000000038 -936.602723367489 -0.000000000093 -936.602723367 10 9.333871282214e+02 -4.126872895028e+03 1.303412024256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.75753 5.75819 5.78224 5.79750 5.82052 5.83035 5.86866 5.89586 5.92223 5.95673 5.96270 6.09830 6.44149 6.47072 6.49736 6.50765 6.55223 6.57077 6.63831 6.64047 6.64448 6.64722 6.65335 6.70520 6.74401 6.74492 6.75716 6.76058 6.85655 6.89934 6.91866 6.93600 6.94597 6.96509 6.97763 6.99124 6.99914 7.00223 7.01198 7.02943 7.04335 7.05212 7.06255 7.07695 7.10277 7.13365 7.14334 7.15200 7.18002 7.22383 7.35464 7.36427 7.39550 7.44308 7.45251 7.64993 8.04685 8.06127 14.35616 14.36691 14.37754 14.37795 14.38562 14.39043 14.39295 14.40788 14.41404 14.41631 14.43233 14.43468 14.43873 14.44167 14.45253 14.45967 14.46678 14.47587 14.47775 14.48259 14.49227 14.50406 14.51136 14.60017 14.66676 14.67407 14.67952 14.68689 14.69187 14.70344 14.71843 14.77580 14.93885 15.04336 15.05283 15.05387 15.07869 15.08240 15.08357 15.10245 15.99126 19.32024 19.33585 19.35815 19.36666 19.36911 19.39326 19.39506 19.40927 19.44334 19.47994 19.50963 19.57757 19.59564 19.63428 19.67127 50.02071 50.02639 50.03485 50.04311 50.05727 50.06976 50.09054 50.12723 66.98616 67.06592 67.07779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.367437 -0.472903 -0.540181 -0.493857 -1.232489 0.748328 0.685551 0.352928 0.419977 -0.840362 0.507900 -0.872920 0.454265 0.311266 0.373923 -0.733464 0.368808 -0.728662 0.291458 -0.845077 0.417339 0.407844 -0.655494 0.335597 0.350527 -0.775794 0.492515 0.305540 -0.00000 2.8505 3.3251 -1.6905 4.6946 -47.3278 -99.5001 -76.0546 -12.9119 -4.3043 9.7412 26.9664 -25.2059 -1.7605 -12.9119 -4.3043 9.7412 13.8094 0.0458 -1.7492 -20.2586 55.3634 -21.7466 24.7944 -21.8633 -8.5552 20.9191 -928.3680 -1491.9984 -711.2720 -105.7064 -67.9778 -115.9299 18.3512 -61.6027 73.3944 -429.3483 -358.1723 -356.0498 38.9995 17.1450 7.0402 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF63water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6027234 RMSD=2.420e-09 Dipole=-0.8723898,1.4712452,0.6970072 Quadrupole=18.9531469,-21.4486357,2.4954887,4.2853813,-8.2803703,-5.7095124 PG=C01 [X(B1F3H16O8)] 0 0.888372561 -1.5116250965 -0.2245130676 0 2.2339155672 -1.2364746178 -0.5270960931 0 0.0630642637 -0.8736715995 -1.1964188136 0 0.6347902018 -2.880381583 -0.233347884 0 0.6033365133 -0.9815833343 1.134578986 0 0.8785936062 0.0076795535 1.3214899301 0 -0.351603592 -1.1264843553 1.4822652626 0 0.0710280891 1.0573963627 -1.771506295 0 -1.7524864112 -0.4948378764 -1.5274880037 0 -1.7727238753 -1.305118377 2.0016344649 0 -2.27956546 -0.5198287929 1.6823650737 0 1.2501474116 1.4075048513 1.6143876909 0 0.4572235557 1.9356987112 1.3491614758 0 -1.7869747329 -1.2584079665 2.9663070407 0 1.9177399141 1.603287791 0.9245126028 0 0.3242404901 1.9917051882 -1.7982065136 0 1.2449857028 1.9792555967 -1.4721800774 0 -2.6339692465 -0.1117198727 -1.6644153734 0 -2.4876360863 0.6188723212 -2.2794448111 0 -0.9111149777 2.7562487881 0.6114430767 0 -0.580292078 2.5593258497 -0.2905825261 0 -1.6735905225 2.156042678 0.7359343397 0 2.8715427256 1.55135744 -0.6335468667 0 3.7559568749 1.8969340494 -0.8077335313 0 2.9315152015 0.5875836116 -0.7299800317 0 -2.9691226255 0.8560959935 0.8641187218 0 -2.9713756337 0.5428221947 -0.0715921228 0 -3.8841231539 1.0764307344 1.0790792561