Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization 9Agua-BF3 CONF152 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0595,-1.6608,-.504;1.0994,-2.3119,-1.154;-1.1039,-2.4217,-.5313;.4183,-1.4206,.8375;-.2119,-.3818,-1.2153;-1.1099,.1067,-.949;.5517,.3329,-1.2597;-.316,4.259,-.312;3.0235,1.8322,1.2173;.8362,1.1289,1.7198;1.4954,1.4293,-1.3796;2.2099,1.3658,-.6957;-2.324,.7532,-.5968;-2.3356,.718,.3934;.9627,2.2001,-1.105;-3.0332,.1436,-.9059;3.4202,1.347,.4859;3.4403,.4134,.7917;-.2546,3.2987,-.2636;-1.1307,2.9728,-.4996;.3121,1.8529,2.0786;.158,2.435,1.3113;-4.0936,-1.0983,-1.5358;-4.0057,-1.0142,-2.4914;-3.5733,-1.8811,-1.3232;-2.1361,.6243,2.0791;-1.261,1.0652,2.1599;-1.9462,-.308,2.2264;3.3586,-1.2678,1.2841;3.6324,-1.749,.4958;2.4003,-1.385,1.3034; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212124/Gau-18931.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212124/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF152 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 15 16 17 18 19 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 26 19 23 18 29 20 22 22 27 24 25 27 28 30 31 1.3884 1.3905 1.4093 1.4884 1.0564 1.0468 1.4199 1.4516 0.9634 0.9632 0.963 0.9911 0.9764 1.6915 0.9909 0.9849 1.7001 1.843 1.7503 0.9826 1.7538 0.9641 1.8429 0.9754 1.7612 0.9633 0.9637 0.9832 0.9628 0.9633 0.9657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 11 9 9 12 8 8 8 15 15 20 10 10 22 16 16 24 14 14 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 15 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 19 12 18 18 15 20 22 20 22 22 22 27 27 24 25 25 27 28 28 30 31 31 111.1516 109.567 108.4103 108.9601 107.9569 110.7885 115.5865 118.2866 108.3656 111.3024 102.61 104.4677 103.9847 104.8369 106.4479 163.6069 103.3099 104.5177 104.0443 127.8257 105.4679 121.6253 106.6733 87.8735 104.7284 103.9767 99.6187 99.3258 103.8705 99.7811 103.9159 99.2734 103.191 104.2501 103.641 99.6827 103.7557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 11 13 13 17 19 21 5 5 11 13 13 17 19 21 6 7 12 14 16 18 22 27 6 7 12 14 16 18 22 27 13 11 17 26 23 29 21 26 13 11 17 26 23 29 21 26 8 10 1 1 1 5 1 1 8 10 1 1 1 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.5109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.5944 182.4156 173.9409 171.7547 175.7665 171.5287 175.0381 179.7825 186.5018 182.0519 175.5018 183.1042 180.3909 183.4545 185.4333 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 7 12 6 6 14 14 6 6 16 16 11 11 11 9 9 12 12 8 8 15 15 20 20 10 10 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 17 17 17 17 19 19 19 19 19 19 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 15 15 23 23 23 23 26 26 26 26 19 19 19 29 29 29 29 21 21 21 21 21 21 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 19 19 24 25 24 25 27 28 27 28 8 20 22 30 31 30 31 10 27 10 27 10 27 14 28 14 28 167.3922 -61.7344 46.885 177.7583 -72.3483 58.5251 -20.0503 -131.0364 114.2536 3.2675 45.7926 -65.7382 -89.8348 158.6345 -87.8474 21.1794 21.8494 130.8762 34.7432 -81.5001 -70.5732 35.5392 -178.6983 -72.5858 55.3286 -50.9744 164.8831 58.5801 169.4048 -64.7923 39.9492 171.7685 65.3966 64.6061 -41.7657 -144.624 114.5673 -9.7813 -110.59 96.5509 -4.2578 -73.7333 31.2412 31.6642 136.6387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1072.1223414643 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.62D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 62 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00125 0.00220 0.00253 0.00351 0.00433 0.00568 0.00599 0.00775 0.00870 0.01207 0.01314 0.01444 0.01607 0.01876 0.02202 0.02308 0.02461 0.02698 0.02814 0.03190 0.03382 0.03735 0.03991 0.04310 0.04691 0.04746 0.05035 0.05686 0.05903 0.06175 0.06375 0.06662 0.06761 0.06903 0.07186 0.07409 0.07641 0.07781 0.07883 0.08390 0.08776 0.08961 0.09252 0.10070 0.10244 0.11104 0.11728 0.12347 0.12440 0.12563 0.14146 0.15027 0.15546 0.15963 0.16637 0.20123 0.21998 0.23725 0.24813 0.29098 0.31596 0.34351 0.34689 0.39212 0.40393 0.42821 0.47326 0.47600 0.48454 0.50073 0.50633 0.51103 0.51678 0.52120 0.53476 0.54522 0.54714 0.54891 0.54957 0.55006 0.55272 0.55772 0.56074 0.59493 0.68088 3.75966 -9.57941540e-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 R30 R31 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 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 2.62983 2.65339 2.69706 2.80909 1.94144 1.96096 2.89971 2.83471 1.82387 1.83919 1.83432 1.86598 1.84977 3.36280 1.86484 1.85595 3.34553 3.49903 3.45535 1.85320 3.45587 1.83905 3.51489 1.85065 3.56445 1.82498 1.83326 1.84988 1.82469 1.82495 1.83331 1.94897 1.90639 1.90024 1.90138 1.88665 1.92016 2.00052 2.03326 1.89703 1.88143 1.70878 1.81696 1.90633 1.72242 1.85624 2.72303 1.62453 1.81224 1.82332 2.29205 1.85595 2.13400 1.90241 1.45132 1.74163 1.82815 1.56061 1.61400 1.92448 1.62822 1.82813 1.67837 1.91675 1.83318 1.92114 1.66924 1.82577 3.19135 3.13279 3.09815 3.11913 2.78163 3.01512 3.05694 2.91841 3.08605 3.26319 3.31561 2.97377 3.14239 3.22685 3.21451 3.36125 2.99582 -1.04481 0.87553 3.11809 -1.19876 1.04380 -0.43787 -2.30438 1.84137 -0.02514 0.70003 -1.22767 -1.63939 2.71609 -1.08957 0.72995 0.66928 2.48880 0.41543 -1.51623 -1.34415 0.47692 3.03830 -1.42382 0.67518 -1.20393 2.54514 0.66603 3.08815 -0.85033 0.86068 2.65923 0.79465 0.99931 -0.86528 2.98317 1.42425 -0.92371 -2.48263 0.96767 -0.59125 -1.08776 0.81690 0.74302 2.64768 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00005 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00005 0.00001 0.00002 0.00003 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -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 0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00005 -0.00003 0.00002 -0.00004 -0.00007 0.00010 0.00021 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00006 0.00025 -0.00020 -0.00061 0.00001 -0.00027 0.00000 0.00077 -0.00005 -0.00022 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00005 0.00003 -0.00021 0.00000 0.00002 0.00013 0.00005 -0.00014 0.00072 -0.00003 -0.00065 -0.00004 0.00025 -0.00059 0.00003 0.00018 -0.00013 -0.00017 -0.00015 -0.00007 -0.00042 -0.00035 -0.00000 0.00006 0.00048 -0.00000 0.00005 0.00010 -0.00018 -0.00013 0.00026 0.00001 -0.00002 0.00041 -0.00004 0.00015 -0.00009 -0.00005 -0.00001 -0.00003 -0.00026 -0.00039 -0.00035 -0.00029 -0.00034 -0.00028 -0.00031 -0.00026 -0.00018 -0.00012 -0.00010 -0.00004 -0.00017 -0.00009 -0.00023 -0.00015 0.00025 0.00033 0.00022 0.00030 0.00024 0.00026 0.00041 0.00030 0.00038 0.00027 0.00006 0.00034 -0.00019 0.00009 -0.00086 -0.00002 -0.00056 0.00002 -0.00020 -0.00011 -0.00033 -0.00036 -0.00055 0.00038 0.00019 0.00039 0.00020 -0.00012 -0.00050 -0.00010 -0.00049 0.00000 0.00005 -0.00000 0.00000 -0.00001 0.00002 0.00006 -0.00013 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00000 -0.00000 -0.00001 0.00006 -0.00006 0.00001 -0.00008 0.00001 -0.00020 0.00002 -0.00032 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00002 0.00000 0.00004 0.00005 0.00003 0.00006 -0.00017 0.00010 -0.00000 -0.00001 -0.00003 -0.00002 0.00010 0.00020 -0.00003 0.00007 0.00004 -0.00027 -0.00008 -0.00001 -0.00019 0.00021 0.00003 0.00013 0.00003 -0.00002 0.00003 0.00004 0.00007 -0.00012 -0.00004 0.00002 -0.00004 -0.00003 0.00018 0.00003 0.00000 0.00024 0.00012 0.00004 -0.00000 0.00006 -0.00007 0.00013 0.00001 0.00014 0.00023 -0.00021 -0.00014 -0.00019 -0.00011 -0.00018 -0.00010 -0.00003 -0.00012 0.00002 -0.00007 0.00008 0.00009 0.00003 0.00004 0.00008 0.00006 0.00014 0.00011 -0.00003 -0.00012 -0.00020 -0.00011 -0.00005 0.00004 -0.00023 -0.00030 -0.00014 -0.00021 -0.00010 0.00017 -0.00002 -0.00017 -0.00008 -0.00015 -0.00007 -0.00034 -0.00016 -0.00025 -0.00008 -0.00022 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00009 -0.00004 0.00002 -0.00005 -0.00005 0.00016 0.00008 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00005 0.00024 -0.00014 -0.00066 0.00001 -0.00035 0.00002 0.00057 -0.00003 -0.00054 0.00002 0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00004 -0.00000 -0.00004 -0.00003 0.00004 0.00003 -0.00000 0.00007 0.00006 0.00001 0.00002 -0.00014 -0.00011 -0.00000 0.00001 0.00010 0.00003 -0.00004 0.00092 -0.00006 -0.00058 -0.00001 -0.00003 -0.00067 0.00002 -0.00001 0.00008 -0.00014 -0.00002 -0.00004 -0.00043 -0.00031 0.00004 0.00013 0.00037 -0.00004 0.00006 0.00006 -0.00021 0.00005 0.00029 0.00001 0.00022 0.00053 -0.00000 0.00015 -0.00003 -0.00012 0.00012 -0.00002 -0.00012 -0.00015 -0.00056 -0.00043 -0.00052 -0.00039 -0.00049 -0.00035 -0.00021 -0.00024 -0.00008 -0.00011 -0.00010 0.00000 -0.00021 -0.00011 0.00034 0.00039 0.00036 0.00041 0.00021 0.00014 0.00021 0.00019 0.00034 0.00031 -0.00017 0.00003 -0.00033 -0.00013 -0.00096 0.00014 -0.00058 -0.00015 -0.00028 -0.00026 -0.00039 -0.00070 -0.00072 0.00013 0.00011 0.00017 0.00015 -0.00013 -0.00050 -0.00013 -0.00050 2.62982 2.65348 2.69702 2.80911 1.94140 1.96091 2.89986 2.83479 1.82387 1.83916 1.83433 1.86595 1.84976 3.36284 1.86482 1.85600 3.34577 3.49889 3.45468 1.85322 3.45553 1.83906 3.51546 1.85062 3.56390 1.82499 1.83328 1.84990 1.82468 1.82496 1.83333 1.94895 1.90643 1.90024 1.90134 1.88663 1.92020 2.00055 2.03326 1.89710 1.88149 1.70879 1.81698 1.90619 1.72231 1.85624 2.72305 1.62464 1.81227 1.82328 2.29297 1.85589 2.13342 1.90241 1.45129 1.74096 1.82816 1.56060 1.61408 1.92434 1.62820 1.82809 1.67794 1.91644 1.83322 1.92127 1.66961 1.82573 3.19141 3.13285 3.09793 3.11918 2.78192 3.01513 3.05716 2.91894 3.08605 3.26334 3.31558 2.97365 3.14251 3.22683 3.21439 3.36110 2.99525 -1.04524 0.87501 3.11770 -1.19925 1.04344 -0.43808 -2.30461 1.84129 -0.02525 0.69994 -1.22767 -1.63960 2.71598 -1.08923 0.73034 0.66964 2.48921 0.41564 -1.51609 -1.34394 0.47711 3.03863 -1.42351 0.67501 -1.20389 2.54481 0.66590 3.08719 -0.85018 0.86011 2.65908 0.79437 0.99904 -0.86567 2.98247 1.42353 -0.92357 -2.48252 0.96784 -0.59110 -1.08790 0.81640 0.74288 2.64719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.001655 0.000424 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.787650e-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 R30 R31 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 15 16 17 18 19 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 26 19 23 18 29 20 22 22 27 24 25 27 28 30 31 1.3916 1.4041 1.4272 1.4865 1.0274 1.0377 1.5345 1.5001 0.9651 0.9733 0.9707 0.9874 0.9789 1.7795 0.9868 0.9821 1.7704 1.8516 1.8285 0.9807 1.8288 0.9732 1.86 0.9793 1.8862 0.9657 0.9701 0.9789 0.9656 0.9657 0.9701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 11 9 9 12 8 8 8 15 15 20 10 10 22 16 16 24 14 14 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 15 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 19 12 18 18 15 20 22 20 22 22 22 27 27 24 25 25 27 28 28 30 31 31 111.6677 109.2279 108.8759 108.9408 108.0973 110.017 114.6211 116.4973 108.6916 107.7981 97.9058 104.1044 109.2246 98.6875 106.3546 156.0183 93.0788 103.8335 104.4688 131.3247 106.3382 122.269 109.0002 83.1547 99.7882 104.745 89.4164 92.4757 110.2645 93.2899 104.7441 96.1637 109.8218 105.0332 110.0732 95.6407 104.6089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 11 13 13 17 19 21 5 5 11 13 13 17 19 6 7 12 14 16 18 22 27 6 7 12 14 16 18 22 13 11 17 26 23 29 21 26 13 11 17 26 23 29 21 8 10 1 1 1 5 1 1 8 10 1 1 1 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 182.8508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4954 177.5108 178.7128 159.3759 172.7536 175.1496 167.2126 176.8179 186.9672 189.9707 170.3844 180.0459 184.885 184.1776 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 7 12 6 6 14 14 6 6 16 16 11 11 11 9 9 12 12 8 8 15 15 20 20 10 10 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 17 17 17 17 19 19 19 19 19 19 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 15 15 23 23 23 23 26 26 26 26 19 19 19 29 29 29 29 21 21 21 21 21 21 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 19 19 24 25 24 25 27 28 27 28 8 20 22 30 31 30 31 10 27 10 27 10 27 14 28 14 171.6477 -59.8631 50.1644 178.6536 -68.684 59.8052 -25.088 -132.031 105.5028 -1.4402 40.109 -70.3405 -93.9302 155.6203 -62.4279 41.823 38.3469 142.5978 23.8023 -86.8735 -77.0141 27.3256 174.0815 -81.5789 38.6852 -68.9799 145.8258 38.1607 176.938 -48.7202 49.3136 152.3629 45.5302 57.2561 -49.5766 170.9232 81.6035 -52.9244 -142.2441 55.4435 -33.8762 -62.3243 46.805 42.5717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0328832702 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0595,-1.6608,-.504;1.0994,-2.3119,-1.154;-1.1039,-2.4217,-.5313;.4183,-1.4206,.8375;-.2119,-.3818,-1.2153;-1.1099,.1067,-.949;.5517,.3329,-1.2597;-.316,4.259,-.312;3.0235,1.8322,1.2173;.8362,1.1289,1.7198;1.4954,1.4293,-1.3796;2.2099,1.3658,-.6957;-2.324,.7532,-.5968;-2.3356,.718,.3934;.9627,2.2001,-1.105;-3.0332,.1436,-.9059;3.4202,1.347,.4859;3.4403,.4134,.7917;-.2546,3.2987,-.2636;-1.1307,2.9728,-.4996;.3121,1.8529,2.0786;.158,2.435,1.3113;-4.0936,-1.0983,-1.5358;-4.0057,-1.0142,-2.4914;-3.5733,-1.8811,-1.3232;-2.1361,.6243,2.0791;-1.261,1.0652,2.1599;-1.9462,-.308,2.2264;3.3586,-1.2678,1.2841;3.6324,-1.749,.4958;2.4003,-1.385,1.3034; 0.000000 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6.823185 6.986805 6.265066 6.891429 0.965724 0.000000 2.809269 2.681644 3.893458 1.939905 3.715582 4.350715 3.596968 6.470582 3.093661 2.916573 4.058275 3.474564 5.569742 5.435090 4.637677 5.999888 3.007234 2.152753 5.582026 5.721178 3.697665 4.245508 6.566631 7.033431 5.739283 5.516519 4.828458 5.373609 0.970146 1.531800 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1586,-1.6356,-.05;.6383,-2.6076,-.6474;-1.3683,-2.173,.4183;.5477,-1.0583,1.0476;-.4771,-.5895,-1.0569;-1.1715,.1027,-.75;.3297,-.0883,-1.475;-.3597,3.7861,-1.309;2.7351,1.4512,.3986;.7969,.8648,1.1221;1.3839,.7787,-2.0973;2.1573,.8008,-1.4838;-2.2845,1.0753,-.3379;-2.1709,1.3153,.6125;.9456,1.6431,-1.9599;-3.0453,.4556,-.3777;3.3673,1.0104,-.1958;3.4694,.1156,.1923;-.206,2.8464,-1.1511;-1.0843,2.436,-1.0656;.9247,1.82,1.2379;.5897,2.2186,.4084;-3.9672,-1.1234,-.3943;-4.2019,-1.3642,-1.2997;-3.1778,-1.6509,-.1953;-1.7299,1.8802,2.2314;-.7659,1.9261,2.0677;-1.8418,1.1644,2.8697;3.3897,-1.5323,.9811;3.6009,-2.2192,.336;2.4227,-1.5557,1.0557; 0.5257775 0.4089426 0.3146723 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.18D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 -6.56586180e-01 2.45086582e+00 -9.34508663e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001843637 0.007557088 -0.002422934 0.007817352 -0.004264146 -0.003923445 -0.008545437 -0.004858760 -0.000863932 0.004129904 0.003088097 0.007773764 0.000410255 0.001617669 -0.000755389 0.002879375 -0.002271828 -0.000692025 -0.002365560 -0.004179277 0.000709163 0.000443473 0.002579022 -0.000128362 -0.000758441 0.001986573 0.002571142 0.002673138 -0.002980712 -0.001092193 0.001938561 0.001713001 -0.001464858 0.000370105 0.000101128 -0.000488621 -0.001606324 0.003781254 0.000502385 -0.000706627 0.000006257 -0.000572970 -0.001169894 0.001681368 0.000592094 -0.000013868 0.000232806 0.000382499 0.001364605 0.000686108 -0.001491115 0.000483287 -0.001788472 0.000879010 0.002286163 -0.001493766 0.001118642 -0.003675550 -0.002227459 -0.001084295 -0.000460109 0.000559418 0.002520206 -0.000361548 0.002119188 -0.002852587 -0.001567833 0.001252230 0.001272473 -0.000742979 0.000607717 -0.003551805 0.001917691 -0.003158493 0.001696475 -0.002225332 0.001292488 0.000935926 0.001629541 0.001269021 0.000343833 -0.000203054 -0.003272122 0.000890566 0.001953514 0.001273228 0.001765175 0.001595325 -0.002130933 -0.002321866 -0.005646094 -0.000777694 -0.000246953 0.008545437 0.002588091 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.03810525559 -1013.03810764636 -0.000002390766 -1013.03810764958 -0.000000003224 -1013.03810767238 -0.000000022800 -1013.03810767279 -0.000000000409 -1013.03810767281 -0.000000000017 -1013.03810767 6 1.009715001375e+03 -4.588096597234e+03 1.470728358911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT57436.200S Fri Sep 30 01:10:02 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.988671 -0.429220 -0.436767 -0.438776 -0.960120 0.595111 0.590545 0.372048 0.301075 0.305737 -0.853402 0.479765 -0.920927 0.442790 0.388543 0.478612 -0.736984 0.430762 -0.682920 0.337359 -0.648538 0.373824 -0.593499 0.305980 0.312239 -0.693768 0.393131 0.300641 -0.641521 0.307981 0.331628 -0.00000 -24.66162 -24.65797 -24.65268 -19.16684 -19.13878 -19.13451 -19.13273 -19.13148 -19.12939 -19.12901 -19.12710 -19.11916 -6.87621 -1.21478 -1.17193 -1.16906 -1.06754 -1.03205 -1.02781 -1.02329 -1.02113 -1.01707 -1.01213 -1.00674 -0.99939 -0.60047 -0.58373 -0.55901 -0.55054 -0.54298 -0.54081 -0.53691 -0.53357 -0.52903 -0.52642 -0.52469 -0.51420 -0.50383 -0.44457 -0.44317 -0.43506 -0.42660 -0.42366 -0.41584 -0.40953 -0.40474 -0.40379 -0.39927 -0.39453 -0.38985 -0.38556 -0.38345 -0.37424 -0.34045 -0.33735 -0.33238 -0.32964 -0.32905 -0.32787 -0.32323 -0.31727 -0.00631 0.01492 0.02244 0.02987 0.05566 0.06666 0.07083 0.08256 0.09134 0.10379 0.10980 0.11825 0.12937 0.13086 0.13523 0.13882 0.14363 0.15315 0.15556 0.16143 0.16452 0.16820 0.17407 0.17762 0.18169 0.18820 0.19458 0.19744 0.20525 0.20803 0.21233 0.21849 0.22303 0.22342 0.23013 0.23555 0.23903 0.24758 0.24952 0.25287 0.25816 0.26156 0.26370 0.26571 0.27611 0.27886 0.28552 0.29061 0.29300 0.29715 0.30027 0.30484 0.31337 0.32581 0.32773 0.33804 0.34632 0.35596 0.37238 0.37895 0.38994 0.40093 0.41439 0.41723 0.42804 0.43392 0.44912 0.45363 0.46850 0.48712 0.49802 0.50495 0.51564 0.52125 0.52926 0.54109 0.54750 0.55648 0.56718 0.57235 0.57701 0.58285 0.59346 0.59617 0.62468 0.62805 0.63924 0.64430 0.65307 0.66113 0.67396 0.68128 0.69774 0.72217 0.73143 0.79917 0.93185 0.93803 0.94787 0.95967 0.96738 0.96989 0.97744 0.98655 0.99778 1.00631 1.01035 1.01536 1.02128 1.03070 1.03500 1.04271 1.06260 1.06514 1.08126 1.08421 1.09267 1.10057 1.11284 1.11372 1.15330 1.15964 1.17753 1.18346 1.21046 1.22969 1.23382 1.24581 1.26444 1.26766 1.28585 1.30093 1.30400 1.31711 1.32758 1.33390 1.33973 1.34184 1.36771 1.36911 1.37839 1.38381 1.40076 1.40777 1.40906 1.42075 1.43093 1.43605 1.43961 1.44769 1.46588 1.47196 1.49251 1.49734 1.50271 1.51363 1.51899 1.53745 1.54644 1.56569 1.58592 1.59406 1.60265 1.62043 1.62143 1.63591 1.64619 1.66973 1.67160 1.69223 1.70126 1.72629 1.74541 1.75421 1.76510 1.77278 1.79032 1.80579 1.83439 1.88009 1.88940 1.97302 2.00989 2.01329 2.03576 2.04467 2.05690 2.08180 2.11194 2.15216 2.17357 2.18246 2.21552 2.25328 2.26055 2.27622 2.30346 2.31149 2.33033 2.35276 2.37881 2.38197 2.40688 2.42211 2.45476 2.50404 2.53240 2.57652 2.59730 2.63255 2.67431 2.68374 2.69680 2.70358 2.72809 2.73533 2.76847 2.79336 2.81379 2.82235 2.83874 2.86219 2.92772 2.95194 3.07547 3.08196 3.08556 3.09660 3.10774 3.11242 3.11953 3.13048 3.14195 3.14895 3.15594 3.16651 3.17198 3.18167 3.20008 3.20928 3.22620 3.28524 3.29267 3.31260 3.32105 3.32145 3.33121 3.35345 3.35727 3.38736 3.47143 3.62332 3.68510 3.69995 3.70315 3.70754 3.71899 3.72706 3.76755 3.78425 3.80324 3.81008 3.82145 3.82295 3.83995 3.84150 3.87616 3.88595 3.89482 3.91099 3.91933 3.92897 3.93782 3.94114 3.94834 3.96604 3.98482 4.02489 4.08333 4.23199 4.25153 4.39312 4.63330 4.65082 5.00091 5.00924 5.01089 5.03284 5.03463 5.04317 5.06482 5.10595 5.15980 5.34858 5.36838 5.38618 5.40042 5.42731 5.43508 5.47902 5.49125 5.55748 5.62041 5.62155 5.64546 5.66735 5.67791 5.70712 5.71836 5.74492 5.78446 6.32310 6.32921 6.38284 6.42211 6.43549 6.44579 6.54199 6.61292 6.65659 14.56095 49.87141 49.88144 49.89137 49.90280 49.91806 49.92491 49.94810 49.95894 49.99231 66.82735 66.83925 66.85404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.947924 -0.391413 -0.407260 -0.408596 -0.922152 0.574871 0.581613 0.372158 0.329838 0.334309 -0.785364 0.426846 -0.897429 0.450751 0.367834 0.449881 -0.761187 0.416635 -0.715637 0.351596 -0.672846 0.385190 -0.627893 0.307825 0.327542 -0.676699 0.355613 0.305240 -0.654565 0.314558 0.320818 -0.00000 -1.97278005e+00 1.37222544e+00 -9.03493852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0143 3.4878 -2.2965 6.5255 -99.6656 -81.4108 -86.8617 -5.6063 6.8214 -5.2584 -10.3529 7.9019 2.4510 -5.6063 6.8214 -5.2584 -56.5616 57.9361 23.4672 2.5507 -50.9433 -46.9436 -43.6250 -6.9982 -44.2111 5.5348 -2581.1720 -1271.6873 -735.6952 -102.9960 90.6780 -41.1486 -151.4610 9.7757 -11.7559 -610.2181 -486.7971 -393.2596 77.6040 50.1790 36.3193 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0381077 6.34E-9 1.158E-5 -7.891958,6.7574097,1.1345483,-6.1672529,2.2743936,-3.0157608 C01 [X(B1F3H18O9)] -1.967909 1.4155538 -0.8454032 0.000037271 0.000023414 0.000003062 -0.000002898 -0.000005025 0.000000214 -0.000025962 -0.000021890 0.000009634 -0.000005853 -0.000005680 0.000000877 0.000006102 0.000009337 -0.000004161 0.000000429 0.000004188 0.000005643 -0.000005199 -0.000013534 -0.000000877 -0.000018223 -0.000002053 0.000007062 0.000002457 0.000001243 -0.000000600 -0.000013063 0.000000951 0.000002861 0.000011322 0.000004545 0.000025007 -0.000012270 -0.000000411 -0.000020972 -0.000005161 0.000005065 -0.000004097 0.000010253 -0.000009546 -0.000005969 -0.000006404 -0.000016913 -0.000006330 -0.000017594 -0.000016688 -0.000006500 0.000003199 0.000001097 -0.000004683 0.000000569 -0.000007131 0.000010402 0.000026342 0.000021354 -0.000016562 -0.000008270 -0.000005293 -0.000001971 -0.000011657 0.000004081 0.000010363 0.000006254 0.000002927 -0.000022898 0.000001296 0.000016639 0.000011381 -0.000001119 -0.000001091 -0.000001537 0.000003851 -0.000010503 0.000001918 -0.000000362 0.000006153 0.000016355 0.000024002 0.000000186 -0.000010510 -0.000006202 0.000004639 -0.000008359 0.000022959 0.000019761 0.000011850 -0.000001547 -0.000004545 -0.000001629 -0.000014523 -0.000005276 0.000001024 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0779,-1.5061,-.5303;1.0777,-2.1943,-1.211;-1.1102,-2.2512,-.4623;.5226,-1.2212,.7957;-.2118,-.2397,-1.2529;-1.0295,.2749,-.9035;.5786,.4242,-1.3588;-.6246,4.0128,-.2691;2.4407,1.5336,1.2809;.5056,.6093,1.4398;1.5959,1.5161,-1.5107;2.2541,1.419,-.7811;-2.3099,.9928,-.4566;-2.3787,.9523,.527;1.0332,2.2648,-1.2262;-2.9683,.3535,-.8065;3.2099,1.3377,.7178;3.3651,.3796,.8577;-.3771,3.0834,-.349;-1.1972,2.5976,-.5452;.4888,1.4958,1.8348;.2391,2.0918,1.099;-3.6636,-1.2194,-1.4277;-3.7203,-1.2024,-2.3916;-2.8535,-1.7177,-1.2367;-2.2738,1.0517,2.2914;-1.3102,1.2198,2.3301;-2.3905,.1739,2.6764;3.3771,-1.428,1.1351;3.774,-1.8769,.3777;2.4217,-1.5488,1.018; Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization 9Agua-BF3 CONF152 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0779,-1.5061,-.5303;1.0777,-2.1943,-1.211;-1.1102,-2.2512,-.4623;.5226,-1.2212,.7957;-.2118,-.2397,-1.2529;-1.0295,.2749,-.9035;.5786,.4242,-1.3588;-.6246,4.0128,-.2691;2.4407,1.5336,1.2809;.5056,.6093,1.4398;1.5959,1.5161,-1.5107;2.2541,1.419,-.7811;-2.3099,.9928,-.4566;-2.3787,.9523,.527;1.0332,2.2648,-1.2262;-2.9683,.3535,-.8065;3.2099,1.3377,.7178;3.3651,.3796,.8577;-.3771,3.0834,-.349;-1.1972,2.5976,-.5452;.4888,1.4958,1.8348;.2391,2.0918,1.099;-3.6636,-1.2194,-1.4277;-3.7203,-1.2024,-2.3916;-2.8535,-1.7177,-1.2367;-2.2738,1.0517,2.2914;-1.3102,1.2198,2.3301;-2.3906,.1739,2.6764;3.3771,-1.428,1.1351;3.774,-1.8769,.3777;2.4217,-1.5488,1.018; Optimization 9Agua-BF3 CONF152 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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/9H2O/9Agua-BF3/water/CONF152/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 15 16 17 18 19 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 26 19 23 18 29 20 22 22 27 24 25 27 28 30 31 1.3916 1.4041 1.4272 1.4865 1.0274 1.0377 1.5345 1.5001 0.9651 0.9733 0.9707 0.9874 0.9789 1.7795 0.9868 0.9821 1.7704 1.8516 1.8285 0.9807 1.8288 0.9732 1.86 0.9793 1.8862 0.9657 0.9701 0.9789 0.9656 0.9657 0.9701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 11 9 9 12 8 8 8 15 15 20 10 10 22 16 16 24 14 14 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 15 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 19 12 18 18 15 20 22 20 22 22 22 27 27 24 25 25 27 28 28 30 31 31 111.6677 109.2279 108.8759 108.9408 108.0973 110.017 114.6211 116.4973 108.6916 107.7981 97.9058 104.1044 109.2246 98.6875 106.3546 156.0183 93.0788 103.8335 104.4688 131.3247 106.3382 122.269 109.0002 83.1547 99.7882 104.745 89.4164 92.4757 110.2645 93.2899 104.7441 96.1637 109.8218 105.0332 110.0732 95.6407 104.6089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 11 13 13 17 19 21 5 5 11 13 13 17 19 21 6 7 12 14 16 18 22 27 6 7 12 14 16 18 22 27 13 11 17 26 23 29 21 26 13 11 17 26 23 29 21 26 8 10 1 1 1 5 1 1 8 10 1 1 1 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.8508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4954 177.5108 178.7128 159.3759 172.7536 175.1496 167.2126 176.8179 186.9672 189.9707 170.3844 180.0459 184.885 184.1776 192.5856 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 7 12 6 6 14 14 6 6 16 16 11 11 11 9 9 12 12 8 8 15 15 20 20 10 10 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 17 17 17 17 19 19 19 19 19 19 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 15 15 23 23 23 23 26 26 26 26 19 19 19 29 29 29 29 21 21 21 21 21 21 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 19 19 24 25 24 25 27 28 27 28 8 20 22 30 31 30 31 10 27 10 27 10 27 14 28 14 28 171.6477 -59.8631 50.1644 178.6536 -68.684 59.8052 -25.088 -132.031 105.5028 -1.4402 40.109 -70.3405 -93.9302 155.6203 -62.4279 41.823 38.3469 142.5978 23.8023 -86.8735 -77.0141 27.3256 174.0815 -81.5789 38.6852 -68.9799 145.8258 38.1607 176.938 -48.7202 49.3136 152.3629 45.5302 57.2561 -49.5766 170.9232 81.6035 -52.9244 -142.2441 55.4435 -33.8762 -62.3243 46.805 42.5717 151.701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00076 0.00137 0.00171 0.00192 0.00266 0.00326 0.00360 0.00410 0.00527 0.00606 0.00707 0.00742 0.00763 0.00810 0.00849 0.00879 0.00899 0.00978 0.01023 0.01182 0.01236 0.01341 0.01401 0.01412 0.01512 0.01660 0.01713 0.01818 0.01840 0.01926 0.02080 0.02197 0.02262 0.02447 0.02561 0.02686 0.02882 0.03059 0.03287 0.03483 0.03827 0.04061 0.04356 0.05351 0.06079 0.06143 0.06574 0.06642 0.07200 0.07681 0.07801 0.07975 0.08497 0.08898 0.09738 0.11310 0.13339 0.14887 0.18238 0.18475 0.22039 0.23330 0.28638 0.29887 0.31736 0.33543 0.34989 0.39251 0.41433 0.44200 0.44728 0.46907 0.47166 0.47291 0.47413 0.48032 0.48390 0.49609 0.49922 0.50169 0.50362 0.52513 0.52525 0.52623 0.52749 1.12311 Angle between quadratic step and forces= 74.01 degrees. 1 2 3 0.00156996 0.00000839 0.00000000 0.00000700 0.00000325 0.00000325 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.62983 2.65339 2.69706 2.80909 1.94144 1.96096 2.89971 2.83471 1.82387 1.83919 1.83432 1.86598 1.84977 3.36280 1.86484 1.85595 3.34553 3.49903 3.45535 1.85320 3.45587 1.83905 3.51489 1.85065 3.56445 1.82498 1.83326 1.84988 1.82469 1.82495 1.83331 1.94897 1.90639 1.90024 1.90138 1.88665 1.92016 2.00052 2.03326 1.89703 1.88143 1.70878 1.81696 1.90633 1.72242 1.85624 2.72303 1.62453 1.81224 1.82332 2.29205 1.85595 2.13400 1.90241 1.45132 1.74163 1.82815 1.56061 1.61400 1.92448 1.62822 1.82813 1.67837 1.91675 1.83318 1.92114 1.66924 1.82577 3.19135 3.13279 3.09815 3.11913 2.78163 3.01512 3.05694 2.91841 3.08605 3.26319 3.31561 2.97377 3.14239 3.22685 3.21451 3.36125 2.99582 -1.04481 0.87553 3.11809 -1.19876 1.04380 -0.43787 -2.30438 1.84137 -0.02514 0.70003 -1.22767 -1.63939 2.71609 -1.08957 0.72995 0.66928 2.48880 0.41543 -1.51623 -1.34415 0.47692 3.03830 -1.42382 0.67518 -1.20393 2.54514 0.66603 3.08815 -0.85033 0.86068 2.65923 0.79465 0.99931 -0.86528 2.98317 1.42425 -0.92371 -2.48263 0.96767 -0.59125 -1.08776 0.81690 0.74302 2.64768 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00005 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00005 0.00001 0.00002 0.00003 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -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 0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00002 0.00014 -0.00006 0.00005 0.00005 -0.00019 -0.00011 0.00047 0.00001 -0.00001 0.00000 -0.00006 -0.00016 0.00026 -0.00004 0.00013 0.00071 0.00164 -0.00208 0.00004 -0.00057 0.00004 -0.00023 0.00010 -0.00268 0.00001 0.00001 0.00013 -0.00001 0.00002 0.00004 -0.00004 0.00010 -0.00002 -0.00004 -0.00004 0.00004 0.00011 -0.00001 0.00014 0.00000 0.00035 0.00019 -0.00025 0.00009 0.00004 -0.00060 -0.00038 -0.00006 0.00059 0.00644 -0.00025 -0.00556 0.00025 -0.00147 -0.00188 -0.00001 0.00033 0.00110 -0.00020 0.00085 0.00005 -0.00103 -0.00103 0.00008 0.00027 0.00050 -0.00007 0.00023 0.00008 -0.00010 0.00021 0.00079 0.00019 0.00148 0.00090 -0.00009 -0.00012 -0.00019 -0.00032 0.00028 -0.00016 0.00099 -0.00019 0.00001 0.00032 0.00009 0.00040 0.00014 0.00045 -0.00070 -0.00106 -0.00034 -0.00071 0.00075 0.00076 0.00044 0.00045 -0.00024 -0.00037 0.00022 0.00010 -0.00115 -0.00131 -0.00122 -0.00076 -0.00112 -0.00066 -0.00075 -0.00020 -0.00065 -0.00010 -0.00552 0.00305 0.00056 0.00041 0.00020 0.00067 0.00046 -0.00480 -0.00525 -0.00040 -0.00084 -0.00009 -0.00054 -0.00028 -0.00151 -0.00039 -0.00163 -0.00002 0.00014 -0.00006 0.00005 0.00005 -0.00019 -0.00011 0.00047 0.00001 -0.00001 0.00000 -0.00006 -0.00016 0.00026 -0.00004 0.00013 0.00071 0.00164 -0.00208 0.00004 -0.00057 0.00004 -0.00023 0.00010 -0.00268 0.00001 0.00001 0.00013 -0.00001 0.00002 0.00004 -0.00004 0.00010 -0.00002 -0.00004 -0.00004 0.00004 0.00011 -0.00001 0.00014 0.00000 0.00035 0.00019 -0.00025 0.00009 0.00004 -0.00060 -0.00038 -0.00006 0.00059 0.00643 -0.00027 -0.00556 0.00024 -0.00146 -0.00188 -0.00001 0.00033 0.00110 -0.00020 0.00085 0.00005 -0.00103 -0.00103 0.00008 0.00027 0.00050 -0.00007 0.00023 0.00008 -0.00010 0.00021 0.00079 0.00019 0.00148 0.00090 -0.00009 -0.00012 -0.00019 -0.00032 0.00028 -0.00016 0.00099 -0.00019 0.00001 0.00032 0.00009 0.00040 0.00014 0.00045 -0.00070 -0.00106 -0.00034 -0.00071 0.00075 0.00076 0.00044 0.00045 -0.00024 -0.00037 0.00022 0.00010 -0.00115 -0.00131 -0.00122 -0.00076 -0.00112 -0.00066 -0.00075 -0.00020 -0.00065 -0.00010 -0.00553 0.00306 0.00056 0.00041 0.00020 0.00067 0.00046 -0.00480 -0.00524 -0.00039 -0.00084 -0.00010 -0.00054 -0.00028 -0.00151 -0.00040 -0.00163 2.62981 2.65353 2.69700 2.80914 1.94150 1.96077 2.89960 2.83518 1.82388 1.83918 1.83432 1.86592 1.84961 3.36306 1.86480 1.85608 3.34624 3.50066 3.45326 1.85324 3.45530 1.83908 3.51466 1.85075 3.56176 1.82499 1.83326 1.85001 1.82468 1.82497 1.83335 1.94893 1.90648 1.90023 1.90134 1.88661 1.92020 2.00063 2.03325 1.89717 1.88143 1.70913 1.81716 1.90608 1.72251 1.85627 2.72244 1.62415 1.81218 1.82391 2.29848 1.85568 2.12844 1.90265 1.44986 1.73975 1.82813 1.56095 1.61510 1.92428 1.62906 1.82817 1.67735 1.91572 1.83325 1.92141 1.66975 1.82570 3.19158 3.13287 3.09805 3.11934 2.78243 3.01530 3.05842 2.91932 3.08596 3.26308 3.31542 2.97345 3.14267 3.22669 3.21550 3.36107 2.99583 -1.04449 0.87562 3.11849 -1.19862 1.04425 -0.43857 -2.30544 1.84103 -0.02584 0.70078 -1.22692 -1.63895 2.71654 -1.08982 0.72958 0.66950 2.48890 0.41428 -1.51753 -1.34536 0.47616 3.03718 -1.42448 0.67443 -1.20412 2.54449 0.66593 3.08262 -0.84727 0.86124 2.65964 0.79485 0.99997 -0.86482 2.97837 1.41901 -0.92410 -2.48347 0.96757 -0.59179 -1.08804 0.81539 0.74262 2.64605 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.010040 0.001568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.565450e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.6389318837 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0353789071 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.391644 0.000000 1.404114 2.313256 0.000000 1.427222 2.298226 2.304225 0.000000 1.486508 2.341986 2.340505 2.387278 0.000000 2.130187 3.260660 2.565604 2.744946 1.027368 0.000000 2.159384 2.669655 3.288363 2.711454 1.037693 1.677976 0.000000 5.569590 6.504890 6.285769 5.463083 4.384367 3.812934 3.938780 0.000000 4.254745 4.686643 5.474727 3.391710 4.074401 4.289348 3.415584 4.236220 0.000000 2.922115 3.900510 3.796198 1.940587 2.913055 2.821279 2.805624 3.972671 2.150374 0.000000 3.521217 3.758331 4.755472 3.736860 2.533227 2.966774 1.500065 3.564559 2.916715 3.273577 0.000000 3.654445 3.824203 4.989080 3.529200 3.009147 3.479393 2.032419 3.908647 2.073632 2.940288 0.987434 0.000000 3.457120 4.711987 3.458705 3.806996 2.560301 1.534459 3.079113 3.463487 5.087213 3.416240 4.079220 4.595363 0.000000 3.632691 4.986842 3.584663 3.635095 3.046990 2.079808 3.546955 3.616267 4.912541 3.044720 4.501927 4.836543 0.986831 0.000000 3.951794 4.459349 5.056890 4.062179 2.797080 2.884187 1.900601 2.592307 2.966755 3.182266 0.978856 1.550568 3.658763 4.054319 0.000000 3.579605 4.798426 3.217903 4.151219 2.854667 1.942780 3.590336 4.378592 5.916650 4.144758 4.762240 5.330043 0.982125 1.576139 4.454319 0.000000 4.410680 4.554265 5.739028 3.711594 4.252052 4.661620 3.474210 4.778488 0.973257 2.892244 2.757330 1.779516 5.653883 5.605139 3.062137 6.439076 0.000000 4.035805 4.017024 5.356493 3.262851 4.199104 4.735552 3.560788 5.512562 1.537974 2.927116 3.167213 2.236167 5.857397 5.781747 3.651691 6.548401 0.980672 0.000000 4.615555 5.541978 5.385915 4.544178 3.447841 2.936116 3.000781 0.965149 3.605344 3.178106 2.774634 3.143287 2.849199 3.052134 1.851605 3.791557 4.129394 4.771874 0.000000 4.297204 5.346032 4.850215 4.397579 3.085753 2.356086 2.922150 1.551463 4.207250 3.285299 3.146855 3.654588 1.954803 2.291868 2.355600 2.870692 4.754427 5.263259 0.973181 0.000000 3.843637 4.820836 4.676881 2.909130 3.610617 3.360693 3.369780 3.464358 2.029328 0.970681 3.523987 3.156797 3.651883 3.198174 3.202774 4.498035 2.945727 3.236305 2.835381 3.117859 0.000000 3.952902 4.940663 4.808330 3.338967 3.342264 2.986746 2.989480 2.511570 2.278532 1.544403 2.997117 2.836853 3.182009 2.911825 2.463142 4.115798 3.088631 3.572356 1.859999 2.241013 0.979320 0.000000 3.858343 4.845405 2.918268 4.740017 3.592381 3.073483 4.550029 6.160666 7.223460 5.380438 5.928922 6.511457 2.769364 3.191848 5.851526 1.828491 7.641151 7.561925 5.520771 4.629384 5.937886 5.707851 0.000000 4.240686 5.039721 3.410929 5.306724 3.812226 3.411372 4.711007 6.425533 7.676697 5.985029 6.035595 6.720105 3.248491 3.867945 5.997994 2.345044 8.009281 7.953868 5.806724 4.920921 6.546723 6.222026 0.965735 0.000000 3.022747 3.960087 1.980695 3.971766 3.027034 2.721840 4.047447 6.224383 6.703569 4.884881 5.507198 6.011173 2.872440 3.234942 5.564779 2.118514 7.065422 6.888823 5.474592 4.673643 5.561599 5.434344 0.970118 1.533182 0.000000 4.476057 5.834098 4.454897 3.901730 4.299035 3.515632 4.674861 4.247843 4.845596 2.940465 5.444841 5.484306 2.748928 1.770376 4.978125 3.250674 5.712208 5.856989 3.833695 3.405231 2.835057 2.969593 4.574005 5.394884 4.522574 0.000000 4.188009 5.467928 4.459319 3.416503 4.021767 3.380581 4.220053 3.876447 3.907495 2.112526 4.825458 4.735395 2.969328 2.112973 4.385336 3.652121 4.800526 4.973157 3.394323 3.190419 1.886224 2.162519 5.060594 5.828464 4.871673 0.978914 0.000000 4.381599 5.722710 4.167923 3.737642 4.511858 3.831256 5.016090 5.150869 5.209317 3.179086 5.935036 5.922631 3.239250 2.286025 5.596801 3.535000 6.046140 6.039631 4.655332 4.204417 3.278126 3.616861 4.517233 5.417306 4.370910 0.965583 1.543038 0.000000 3.696506 3.373217 4.833814 2.882060 4.471545 5.145308 4.181061 6.898447 3.109540 3.533936 4.340579 3.610862 6.382481 6.258203 4.970592 6.870746 2.802024 1.828770 6.053871 6.320809 4.168993 4.715674 7.495562 7.928555 6.673060 6.278460 5.514534 6.181243 0.000000 3.824034 3.145627 4.970117 3.343121 4.607196 5.417194 4.303594 7.379425 3.771617 4.241630 4.452302 3.809996 6.778333 6.773692 5.219094 7.199695 3.281411 2.342934 6.508815 6.751704 4.928575 5.363462 7.681851 8.018075 6.823185 6.986805 6.265066 6.891429 0.965724 0.000000 2.809269 2.681644 3.893458 1.939905 3.715582 4.350715 3.596968 6.470582 3.093661 2.916573 4.058275 3.474564 5.569742 5.435090 4.637677 5.999888 3.007234 2.152753 5.582026 5.721178 3.697665 4.245508 6.566631 7.033431 5.739283 5.516519 4.828458 5.373609 0.970146 1.531800 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1586,-1.6356,-.05;.6383,-2.6076,-.6474;-1.3683,-2.173,.4183;.5477,-1.0583,1.0476;-.4771,-.5895,-1.0569;-1.1715,.1027,-.75;.3297,-.0883,-1.475;-.3597,3.7861,-1.309;2.7351,1.4512,.3986;.7969,.8648,1.1221;1.3839,.7787,-2.0973;2.1573,.8008,-1.4838;-2.2845,1.0753,-.3379;-2.1709,1.3153,.6125;.9456,1.6431,-1.9599;-3.0453,.4556,-.3777;3.3673,1.0104,-.1958;3.4694,.1156,.1923;-.206,2.8464,-1.1511;-1.0843,2.436,-1.0656;.9247,1.82,1.2379;.5897,2.2186,.4084;-3.9672,-1.1234,-.3943;-4.2019,-1.3642,-1.2997;-3.1778,-1.6509,-.1953;-1.7299,1.8802,2.2314;-.7659,1.9261,2.0677;-1.8418,1.1644,2.8697;3.3897,-1.5323,.9811;3.6009,-2.2192,.336;2.4227,-1.5557,1.0557; 0.5257775 0.4089426 0.3146723 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.18D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03810767276 -1013.03810767 1 1.009715005518e+03 -4.588096609780e+03 1.470728367314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.47D+01 1.00D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.97D+00 1.45D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.24D-02 2.13D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.39D-05 9.38D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.77D-07 4.67D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.47D-10 1.24D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.18D-13 3.79D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.32D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.481 -0.214 115.842 -1.602 -0.727 111.027 112.916 -0.723 109.480 -1.644 -0.311 104.441 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10923S Fri Sep 30 01:34:42 2022 -24.66162 -24.65797 -24.65268 -19.16684 -19.13878 -19.13451 -19.13273 -19.13148 -19.12939 -19.12901 -19.12710 -19.11916 -6.87621 -1.21478 -1.17193 -1.16906 -1.06754 -1.03205 -1.02781 -1.02329 -1.02113 -1.01707 -1.01213 -1.00674 -0.99939 -0.60047 -0.58373 -0.55901 -0.55054 -0.54298 -0.54081 -0.53691 -0.53357 -0.52903 -0.52642 -0.52469 -0.51420 -0.50383 -0.44457 -0.44317 -0.43506 -0.42660 -0.42366 -0.41584 -0.40953 -0.40474 -0.40379 -0.39927 -0.39453 -0.38985 -0.38556 -0.38345 -0.37424 -0.34045 -0.33735 -0.33238 -0.32964 -0.32905 -0.32787 -0.32323 -0.31727 -0.00631 0.01492 0.02244 0.02987 0.05566 0.06666 0.07083 0.08256 0.09134 0.10379 0.10980 0.11825 0.12937 0.13086 0.13523 0.13882 0.14363 0.15315 0.15556 0.16143 0.16452 0.16820 0.17407 0.17762 0.18169 0.18820 0.19458 0.19744 0.20525 0.20803 0.21233 0.21849 0.22303 0.22342 0.23013 0.23555 0.23903 0.24758 0.24952 0.25287 0.25816 0.26156 0.26370 0.26571 0.27611 0.27886 0.28552 0.29061 0.29300 0.29715 0.30027 0.30484 0.31337 0.32581 0.32773 0.33804 0.34632 0.35596 0.37238 0.37895 0.38994 0.40093 0.41439 0.41723 0.42804 0.43392 0.44912 0.45363 0.46850 0.48712 0.49802 0.50495 0.51564 0.52125 0.52926 0.54109 0.54750 0.55648 0.56718 0.57235 0.57701 0.58285 0.59346 0.59617 0.62468 0.62805 0.63924 0.64430 0.65307 0.66113 0.67396 0.68128 0.69774 0.72217 0.73143 0.79917 0.93185 0.93803 0.94787 0.95967 0.96738 0.96989 0.97744 0.98655 0.99778 1.00631 1.01035 1.01536 1.02128 1.03070 1.03500 1.04271 1.06260 1.06514 1.08126 1.08421 1.09267 1.10057 1.11284 1.11372 1.15330 1.15964 1.17753 1.18346 1.21046 1.22969 1.23382 1.24581 1.26444 1.26766 1.28585 1.30093 1.30400 1.31711 1.32758 1.33390 1.33973 1.34184 1.36771 1.36911 1.37839 1.38381 1.40076 1.40777 1.40906 1.42075 1.43093 1.43605 1.43961 1.44769 1.46588 1.47196 1.49251 1.49734 1.50271 1.51363 1.51899 1.53745 1.54644 1.56569 1.58592 1.59406 1.60265 1.62043 1.62143 1.63591 1.64619 1.66973 1.67160 1.69223 1.70126 1.72629 1.74541 1.75421 1.76510 1.77278 1.79032 1.80579 1.83439 1.88009 1.88940 1.97302 2.00989 2.01329 2.03576 2.04467 2.05690 2.08180 2.11194 2.15216 2.17357 2.18246 2.21552 2.25328 2.26055 2.27622 2.30346 2.31149 2.33033 2.35276 2.37881 2.38197 2.40688 2.42211 2.45476 2.50404 2.53240 2.57652 2.59730 2.63255 2.67431 2.68374 2.69680 2.70358 2.72809 2.73533 2.76847 2.79336 2.81379 2.82235 2.83874 2.86219 2.92772 2.95194 3.07547 3.08196 3.08556 3.09660 3.10774 3.11242 3.11953 3.13048 3.14195 3.14895 3.15594 3.16651 3.17198 3.18167 3.20008 3.20928 3.22620 3.28524 3.29267 3.31260 3.32105 3.32145 3.33121 3.35345 3.35727 3.38736 3.47143 3.62332 3.68510 3.69995 3.70315 3.70754 3.71899 3.72706 3.76755 3.78425 3.80324 3.81008 3.82145 3.82295 3.83995 3.84150 3.87616 3.88595 3.89482 3.91099 3.91933 3.92897 3.93782 3.94114 3.94834 3.96604 3.98482 4.02489 4.08333 4.23199 4.25153 4.39312 4.63330 4.65082 5.00091 5.00924 5.01089 5.03284 5.03463 5.04317 5.06482 5.10595 5.15980 5.34858 5.36838 5.38618 5.40042 5.42731 5.43508 5.47902 5.49125 5.55748 5.62041 5.62155 5.64546 5.66735 5.67791 5.70712 5.71836 5.74492 5.78446 6.32310 6.32921 6.38284 6.42211 6.43549 6.44579 6.54199 6.61292 6.65659 14.56095 49.87141 49.88144 49.89137 49.90280 49.91806 49.92491 49.94810 49.95894 49.99231 66.82735 66.83925 66.85404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.947923 -0.391413 -0.407260 -0.408596 -0.922152 0.574871 0.581613 0.372158 0.329838 0.334309 -0.785364 0.426846 -0.897429 0.450751 0.367834 0.449881 -0.761187 0.416635 -0.715637 0.351596 -0.672846 0.385190 -0.627893 0.307825 0.327542 -0.676699 0.355613 0.305240 -0.654565 0.314558 0.320818 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.947923 -0.391413 -0.407260 -0.408596 0.234332 0.009316 0.003203 -0.014714 0.008117 0.046653 0.007473 -0.015846 -0.019189 -0.00000 -1.97278008e+00 1.37222570e+00 -9.03493903e-01 1.20480523e+02 -2.14139019e-01 1.15842241e+02 -1.60197594e+00 -7.27163402e-01 1.11026729e+02 -11.2482 -0.0009 -0.0008 0.0006 12.3003 14.1930 29.9363 31.8364 50.0543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5200 30.9340 48.7571 53.4482 58.5166 64.9694 72.9561 90.3072 94.1530 100.4442 112.5343 120.0112 133.5652 137.2438 145.5514 158.4523 176.5549 182.6447 193.1986 203.2246 208.4446 221.3681 229.7428 231.7336 243.6508 252.7672 262.9096 268.6017 284.9248 289.6346 348.6445 363.0902 370.1301 379.0510 409.0592 435.1906 455.0670 461.7029 493.0438 504.4225 513.2134 525.1553 533.3853 590.9219 653.6978 692.2523 707.0850 737.3049 740.6794 755.9232 793.2907 818.8582 829.4077 861.2280 933.1942 984.1009 1041.2971 1070.0803 1182.6669 1357.4565 1592.0654 1592.2899 1614.1388 1618.6975 1630.7418 1645.7619 1659.8335 1679.2247 1766.7914 2382.5392 2630.3357 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0381077 1.24E-9 1.158E-5 0.2349611 0.2619181 -1012.7761896 -1012.7752454 -1012.8597875 -7.8919561,6.7574088,1.1345472,-6.1672531,2.2743936,-3.015763 C01 [X(B1F3H18O9)] -1.967909 1.4155541 -0.8454032 2.332846 -0.0561808 0.0531019 0.00873 2.4318778 0.0129177 0.0870411 -0.0195541 2.3020319 -0.9517992 0.2899994 0.2271988 0.2591235 -0.8047186 -0.176818 0.2210599 -0.1819539 -0.7485338 -1.2221699 -0.3110343 -0.0336617 -0.312732 -0.8352565 0.0154979 -0.0279762 0.0418333 -0.5949772 -0.8220493 -0.0099437 -0.2595442 -0.0159463 -0.7698168 -0.1705166 -0.27833 -0.1353296 -1.2354016 -1.541066 -0.0432094 0.1558139 0.0369817 -1.6017062 0.1888285 0.1674426 0.207408 -0.8609858 1.3203607 -0.519961 -0.2975004 -0.5199231 0.6129846 0.1939378 -0.3183181 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0779,-1.5061,-.5303;1.0777,-2.1943,-1.211;-1.1102,-2.2512,-.4623;.5226,-1.2212,.7957;-.2118,-.2397,-1.2529;-1.0295,.2749,-.9035;.5786,.4242,-1.3588;-.6246,4.0128,-.2691;2.4407,1.5336,1.2809;.5056,.6093,1.4398;1.5959,1.5161,-1.5107;2.2541,1.419,-.7811;-2.3099,.9928,-.4566;-2.3787,.9523,.527;1.0332,2.2648,-1.2262;-2.9683,.3535,-.8065;3.2099,1.3377,.7178;3.3651,.3796,.8577;-.3771,3.0834,-.349;-1.1972,2.5976,-.5452;.4888,1.4958,1.8348;.2391,2.0918,1.099;-3.6636,-1.2194,-1.4277;-3.7203,-1.2024,-2.3916;-2.8535,-1.7177,-1.2367;-2.2738,1.0517,2.2914;-1.3102,1.2198,2.3301;-2.3905,.1739,2.6764;3.3771,-1.428,1.1351;3.774,-1.8769,.3777;2.4217,-1.5488,1.018; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0779,-1.5061,-.5303;1.0777,-2.1943,-1.211;-1.1102,-2.2512,-.4623;.5226,-1.2212,.7957;-.2118,-.2397,-1.2529;-1.0295,.2749,-.9035;.5786,.4242,-1.3588;-.6246,4.0128,-.2691;2.4407,1.5336,1.2809;.5056,.6093,1.4398;1.5959,1.5161,-1.5107;2.2541,1.419,-.7811;-2.3099,.9928,-.4566;-2.3787,.9523,.527;1.0332,2.2648,-1.2262;-2.9683,.3535,-.8065;3.2099,1.3377,.7178;3.3651,.3796,.8577;-.3771,3.0834,-.349;-1.1972,2.5976,-.5452;.4888,1.4958,1.8348;.2391,2.0918,1.099;-3.6636,-1.2194,-1.4277;-3.7203,-1.2024,-2.3916;-2.8535,-1.7177,-1.2367;-2.2738,1.0517,2.2914;-1.3102,1.2198,2.3301;-2.3906,.1739,2.6764;3.3771,-1.428,1.1351;3.774,-1.8769,.3777;2.4217,-1.5488,1.018; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF152 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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 407 A 394 A 394 612 407 61 61 1094.6389318837 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0353789071 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391644 0.000000 1.404114 2.313256 0.000000 1.427222 2.298226 2.304225 0.000000 1.486508 2.341986 2.340505 2.387278 0.000000 2.130187 3.260660 2.565604 2.744946 1.027368 0.000000 2.159384 2.669655 3.288363 2.711454 1.037693 1.677976 0.000000 5.569590 6.504890 6.285769 5.463083 4.384367 3.812934 3.938780 0.000000 4.254745 4.686643 5.474727 3.391710 4.074401 4.289348 3.415584 4.236220 0.000000 2.922115 3.900510 3.796198 1.940587 2.913055 2.821279 2.805624 3.972671 2.150374 0.000000 3.521217 3.758331 4.755472 3.736860 2.533227 2.966774 1.500065 3.564559 2.916715 3.273577 0.000000 3.654445 3.824203 4.989080 3.529200 3.009147 3.479393 2.032419 3.908647 2.073632 2.940288 0.987434 0.000000 3.457120 4.711987 3.458705 3.806996 2.560301 1.534459 3.079113 3.463487 5.087213 3.416240 4.079220 4.595363 0.000000 3.632691 4.986842 3.584663 3.635095 3.046990 2.079808 3.546955 3.616267 4.912541 3.044720 4.501927 4.836543 0.986831 0.000000 3.951794 4.459349 5.056890 4.062179 2.797080 2.884187 1.900601 2.592307 2.966755 3.182266 0.978856 1.550568 3.658763 4.054319 0.000000 3.579605 4.798426 3.217903 4.151219 2.854667 1.942780 3.590336 4.378592 5.916650 4.144758 4.762240 5.330043 0.982125 1.576139 4.454319 0.000000 4.410680 4.554265 5.739028 3.711594 4.252052 4.661620 3.474210 4.778488 0.973257 2.892244 2.757330 1.779516 5.653883 5.605139 3.062137 6.439076 0.000000 4.035805 4.017024 5.356493 3.262851 4.199104 4.735552 3.560788 5.512562 1.537974 2.927116 3.167213 2.236167 5.857397 5.781747 3.651691 6.548401 0.980672 0.000000 4.615555 5.541978 5.385915 4.544178 3.447841 2.936116 3.000781 0.965149 3.605344 3.178106 2.774634 3.143287 2.849199 3.052134 1.851605 3.791557 4.129394 4.771874 0.000000 4.297204 5.346032 4.850215 4.397579 3.085753 2.356086 2.922150 1.551463 4.207250 3.285299 3.146855 3.654588 1.954803 2.291868 2.355600 2.870692 4.754427 5.263259 0.973181 0.000000 3.843637 4.820836 4.676881 2.909130 3.610617 3.360693 3.369780 3.464358 2.029328 0.970681 3.523987 3.156797 3.651883 3.198174 3.202774 4.498035 2.945727 3.236305 2.835381 3.117859 0.000000 3.952902 4.940663 4.808330 3.338967 3.342264 2.986746 2.989480 2.511570 2.278532 1.544403 2.997117 2.836853 3.182009 2.911825 2.463142 4.115798 3.088631 3.572356 1.859999 2.241013 0.979320 0.000000 3.858343 4.845405 2.918268 4.740017 3.592381 3.073483 4.550029 6.160666 7.223460 5.380438 5.928922 6.511457 2.769364 3.191848 5.851526 1.828491 7.641151 7.561925 5.520771 4.629384 5.937886 5.707851 0.000000 4.240686 5.039721 3.410929 5.306724 3.812226 3.411372 4.711007 6.425533 7.676697 5.985029 6.035595 6.720105 3.248491 3.867945 5.997994 2.345044 8.009281 7.953868 5.806724 4.920921 6.546723 6.222026 0.965735 0.000000 3.022747 3.960087 1.980695 3.971766 3.027034 2.721840 4.047447 6.224383 6.703569 4.884881 5.507198 6.011173 2.872440 3.234942 5.564779 2.118514 7.065422 6.888823 5.474592 4.673643 5.561599 5.434344 0.970118 1.533182 0.000000 4.476057 5.834098 4.454897 3.901730 4.299035 3.515632 4.674861 4.247843 4.845596 2.940465 5.444841 5.484306 2.748928 1.770376 4.978125 3.250674 5.712208 5.856989 3.833695 3.405231 2.835057 2.969593 4.574005 5.394884 4.522574 0.000000 4.188009 5.467928 4.459319 3.416503 4.021767 3.380581 4.220053 3.876447 3.907495 2.112526 4.825458 4.735395 2.969328 2.112973 4.385336 3.652121 4.800526 4.973157 3.394323 3.190419 1.886224 2.162519 5.060594 5.828464 4.871673 0.978914 0.000000 4.381599 5.722710 4.167923 3.737642 4.511858 3.831256 5.016090 5.150869 5.209317 3.179086 5.935036 5.922631 3.239250 2.286025 5.596801 3.535000 6.046140 6.039631 4.655332 4.204417 3.278126 3.616861 4.517233 5.417306 4.370910 0.965583 1.543038 0.000000 3.696506 3.373217 4.833814 2.882060 4.471545 5.145308 4.181061 6.898447 3.109540 3.533936 4.340579 3.610862 6.382481 6.258203 4.970592 6.870746 2.802024 1.828770 6.053871 6.320809 4.168993 4.715674 7.495562 7.928555 6.673060 6.278460 5.514534 6.181243 0.000000 3.824034 3.145627 4.970117 3.343121 4.607196 5.417194 4.303594 7.379425 3.771617 4.241630 4.452302 3.809996 6.778333 6.773692 5.219094 7.199695 3.281411 2.342934 6.508815 6.751704 4.928575 5.363462 7.681851 8.018075 6.823185 6.986805 6.265066 6.891429 0.965724 0.000000 2.809269 2.681644 3.893458 1.939905 3.715582 4.350715 3.596968 6.470582 3.093661 2.916573 4.058275 3.474564 5.569742 5.435090 4.637677 5.999888 3.007234 2.152753 5.582026 5.721178 3.697665 4.245508 6.566631 7.033431 5.739283 5.516519 4.828458 5.373609 0.970146 1.531800 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1586,-1.6356,-.05;.6383,-2.6076,-.6474;-1.3683,-2.173,.4183;.5477,-1.0583,1.0476;-.4771,-.5895,-1.0569;-1.1715,.1027,-.75;.3297,-.0883,-1.475;-.3597,3.7861,-1.309;2.7351,1.4512,.3986;.7969,.8648,1.1221;1.3839,.7787,-2.0973;2.1573,.8008,-1.4838;-2.2845,1.0753,-.3379;-2.1709,1.3153,.6125;.9456,1.6431,-1.9599;-3.0453,.4556,-.3777;3.3673,1.0104,-.1958;3.4694,.1156,.1923;-.206,2.8464,-1.1511;-1.0843,2.436,-1.0656;.9247,1.82,1.2379;.5897,2.2186,.4084;-3.9672,-1.1234,-.3943;-4.2019,-1.3642,-1.2997;-3.1778,-1.6509,-.1953;-1.7299,1.8802,2.2314;-.7659,1.9261,2.0677;-1.8418,1.1644,2.8697;3.3897,-1.5323,.9811;3.6009,-2.2192,.336;2.4227,-1.5557,1.0557; 0.5257775 0.4089426 0.3146723 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.18D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03810767279 -1013.03810767 1 1.009715000591e+03 -4.588096609637e+03 1.470728372098e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT145.600S Fri Sep 30 01:35:02 2022 -24.66162 -24.65797 -24.65268 -19.16684 -19.13878 -19.13451 -19.13273 -19.13148 -19.12939 -19.12901 -19.12710 -19.11916 -6.87621 -1.21478 -1.17193 -1.16906 -1.06754 -1.03205 -1.02781 -1.02329 -1.02113 -1.01707 -1.01213 -1.00674 -0.99939 -0.60047 -0.58373 -0.55901 -0.55054 -0.54298 -0.54081 -0.53691 -0.53357 -0.52903 -0.52642 -0.52469 -0.51420 -0.50383 -0.44457 -0.44317 -0.43506 -0.42660 -0.42366 -0.41584 -0.40953 -0.40474 -0.40379 -0.39927 -0.39453 -0.38985 -0.38556 -0.38345 -0.37424 -0.34045 -0.33735 -0.33238 -0.32964 -0.32905 -0.32787 -0.32323 -0.31727 -0.00631 0.01492 0.02244 0.02987 0.05566 0.06666 0.07083 0.08256 0.09134 0.10379 0.10980 0.11825 0.12937 0.13086 0.13523 0.13882 0.14363 0.15315 0.15556 0.16143 0.16452 0.16820 0.17407 0.17762 0.18169 0.18820 0.19458 0.19744 0.20525 0.20803 0.21233 0.21849 0.22303 0.22342 0.23013 0.23555 0.23903 0.24758 0.24952 0.25287 0.25816 0.26156 0.26370 0.26571 0.27611 0.27886 0.28552 0.29061 0.29300 0.29715 0.30027 0.30484 0.31337 0.32581 0.32773 0.33804 0.34632 0.35596 0.37238 0.37895 0.38994 0.40093 0.41439 0.41723 0.42804 0.43392 0.44912 0.45363 0.46850 0.48712 0.49802 0.50495 0.51564 0.52125 0.52926 0.54109 0.54750 0.55648 0.56718 0.57235 0.57701 0.58285 0.59346 0.59617 0.62468 0.62805 0.63924 0.64430 0.65307 0.66113 0.67396 0.68128 0.69774 0.72217 0.73143 0.79917 0.93185 0.93803 0.94787 0.95967 0.96738 0.96989 0.97744 0.98655 0.99778 1.00631 1.01035 1.01536 1.02128 1.03070 1.03500 1.04271 1.06260 1.06514 1.08126 1.08421 1.09267 1.10057 1.11284 1.11372 1.15330 1.15964 1.17753 1.18346 1.21046 1.22969 1.23382 1.24581 1.26444 1.26766 1.28585 1.30093 1.30400 1.31711 1.32758 1.33390 1.33973 1.34184 1.36771 1.36911 1.37839 1.38381 1.40076 1.40777 1.40906 1.42075 1.43093 1.43605 1.43961 1.44769 1.46588 1.47196 1.49251 1.49734 1.50271 1.51363 1.51899 1.53745 1.54644 1.56569 1.58592 1.59406 1.60265 1.62043 1.62143 1.63591 1.64619 1.66973 1.67160 1.69223 1.70126 1.72629 1.74541 1.75421 1.76510 1.77278 1.79032 1.80579 1.83439 1.88009 1.88940 1.97302 2.00989 2.01329 2.03576 2.04467 2.05690 2.08180 2.11194 2.15216 2.17357 2.18246 2.21552 2.25328 2.26055 2.27622 2.30346 2.31149 2.33033 2.35276 2.37881 2.38197 2.40688 2.42211 2.45476 2.50404 2.53240 2.57652 2.59730 2.63255 2.67431 2.68374 2.69680 2.70358 2.72809 2.73533 2.76847 2.79336 2.81379 2.82235 2.83874 2.86219 2.92772 2.95194 3.07547 3.08196 3.08556 3.09660 3.10774 3.11242 3.11953 3.13048 3.14195 3.14895 3.15594 3.16651 3.17198 3.18167 3.20008 3.20928 3.22620 3.28524 3.29267 3.31260 3.32105 3.32145 3.33121 3.35345 3.35727 3.38736 3.47143 3.62332 3.68510 3.69995 3.70315 3.70754 3.71899 3.72706 3.76755 3.78425 3.80324 3.81008 3.82145 3.82295 3.83995 3.84150 3.87616 3.88595 3.89482 3.91099 3.91933 3.92897 3.93782 3.94114 3.94834 3.96604 3.98482 4.02489 4.08333 4.23199 4.25153 4.39312 4.63330 4.65082 5.00091 5.00924 5.01089 5.03284 5.03463 5.04317 5.06482 5.10595 5.15980 5.34858 5.36838 5.38618 5.40042 5.42731 5.43508 5.47902 5.49125 5.55748 5.62041 5.62155 5.64546 5.66735 5.67791 5.70712 5.71836 5.74492 5.78446 6.32310 6.32921 6.38284 6.42211 6.43549 6.44579 6.54199 6.61292 6.65659 14.56095 49.87141 49.88144 49.89137 49.90280 49.91806 49.92491 49.94810 49.95894 49.99231 66.82735 66.83925 66.85404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.947923 -0.391413 -0.407260 -0.408596 -0.922152 0.574871 0.581613 0.372158 0.329838 0.334309 -0.785365 0.426846 -0.897429 0.450751 0.367834 0.449881 -0.761187 0.416635 -0.715637 0.351596 -0.672846 0.385190 -0.627893 0.307825 0.327542 -0.676699 0.355613 0.305240 -0.654565 0.314558 0.320818 -0.00000 -5.0143 3.4878 -2.2965 6.5255 -99.6656 -81.4108 -86.8617 -5.6063 6.8214 -5.2584 -10.3529 7.9019 2.4510 -5.6063 6.8214 -5.2584 -56.5616 57.9361 23.4672 2.5507 -50.9433 -46.9436 -43.6250 -6.9982 -44.2111 5.5348 -2581.1720 -1271.6873 -735.6952 -102.9960 90.6780 -41.1486 -151.4610 9.7757 -11.7559 -610.2181 -486.7971 -393.2596 77.6040 50.1790 36.3193 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF152 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0381077 RMSD=1.446e-09 Dipole=-1.967909,1.4155537,-0.8454032 Quadrupole=-7.8919586,6.7574098,1.1345488,-6.1672524,2.2743939,-3.01576 PG=C01 [X(B1F3H18O9)] 0 0.0779299637 -1.5060859626 -0.5302710823 0 1.0777439472 -2.1942705125 -1.2110405392 0 -1.110249905 -2.2511679197 -0.4623097487 0 0.5225972094 -1.221228266 0.7956592029 0 -0.211821243 -0.2397443196 -1.2528559665 0 -1.0294939492 0.2749185574 -0.9035432424 0 0.5786420211 0.4241512814 -1.3587709828 0 -0.6246472691 4.0128361642 -0.2690830633 0 2.4407028569 1.5335982052 1.2809389368 0 0.5056382248 0.6092601583 1.4397878281 0 1.5958842409 1.5160917898 -1.5106915183 0 2.2541385143 1.4190069697 -0.7811019636 0 -2.3098983898 0.9928189546 -0.4566125705 0 -2.3787047474 0.9522884977 0.5269818097 0 1.0331899279 2.2648303871 -1.2262191479 0 -2.9682555161 0.3534945631 -0.8064688087 0 3.209911528 1.3377179282 0.7177537856 0 3.3650915392 0.3795736468 0.8577399674 0 -0.3770789945 3.0834083433 -0.3489994456 0 -1.1971511583 2.5975590948 -0.5452480722 0 0.4887898725 1.495765136 1.8348145963 0 0.2391161935 2.0918262337 1.0989870738 0 -3.6636259574 -1.2193752005 -1.4276921296 0 -3.7203099939 -1.2024494503 -2.3916138461 0 -2.853477264 -1.7176907825 -1.2367224186 0 -2.2737929353 1.0517249153 2.2914465736 0 -1.3101962726 1.2198240529 2.3301374361 0 -2.3905495354 0.1739178176 2.67637957 0 3.3771205907 -1.4280039547 1.1350827039 0 3.7740411414 -1.8769066381 0.3777430746 0 2.4216777912 -1.5488057589 1.0179574797 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0779,-1.5061,-.5303;1.0777,-2.1943,-1.211;-1.1102,-2.2512,-.4623;.5226,-1.2212,.7957;-.2118,-.2397,-1.2529;-1.0295,.2749,-.9035;.5786,.4242,-1.3588;-.6246,4.0128,-.2691;2.4407,1.5336,1.2809;.5056,.6093,1.4398;1.5959,1.5161,-1.5107;2.2541,1.419,-.7811;-2.3099,.9928,-.4566;-2.3787,.9523,.527;1.0332,2.2648,-1.2262;-2.9683,.3535,-.8065;3.2099,1.3377,.7178;3.3651,.3796,.8577;-.3771,3.0834,-.349;-1.1972,2.5976,-.5452;.4888,1.4958,1.8348;.2391,2.0918,1.099;-3.6636,-1.2194,-1.4277;-3.7203,-1.2024,-2.3916;-2.8535,-1.7177,-1.2367;-2.2738,1.0517,2.2914;-1.3102,1.2198,2.3301;-2.3906,.1739,2.6764;3.3771,-1.428,1.1351;3.774,-1.8769,.3777;2.4217,-1.5488,1.018; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF152 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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 407 A 394 A 394 612 407 61 61 1094.6389318837 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0353789071 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391644 0.000000 1.404114 2.313256 0.000000 1.427222 2.298226 2.304225 0.000000 1.486508 2.341986 2.340505 2.387278 0.000000 2.130187 3.260660 2.565604 2.744946 1.027368 0.000000 2.159384 2.669655 3.288363 2.711454 1.037693 1.677976 0.000000 5.569590 6.504890 6.285769 5.463083 4.384367 3.812934 3.938780 0.000000 4.254745 4.686643 5.474727 3.391710 4.074401 4.289348 3.415584 4.236220 0.000000 2.922115 3.900510 3.796198 1.940587 2.913055 2.821279 2.805624 3.972671 2.150374 0.000000 3.521217 3.758331 4.755472 3.736860 2.533227 2.966774 1.500065 3.564559 2.916715 3.273577 0.000000 3.654445 3.824203 4.989080 3.529200 3.009147 3.479393 2.032419 3.908647 2.073632 2.940288 0.987434 0.000000 3.457120 4.711987 3.458705 3.806996 2.560301 1.534459 3.079113 3.463487 5.087213 3.416240 4.079220 4.595363 0.000000 3.632691 4.986842 3.584663 3.635095 3.046990 2.079808 3.546955 3.616267 4.912541 3.044720 4.501927 4.836543 0.986831 0.000000 3.951794 4.459349 5.056890 4.062179 2.797080 2.884187 1.900601 2.592307 2.966755 3.182266 0.978856 1.550568 3.658763 4.054319 0.000000 3.579605 4.798426 3.217903 4.151219 2.854667 1.942780 3.590336 4.378592 5.916650 4.144758 4.762240 5.330043 0.982125 1.576139 4.454319 0.000000 4.410680 4.554265 5.739028 3.711594 4.252052 4.661620 3.474210 4.778488 0.973257 2.892244 2.757330 1.779516 5.653883 5.605139 3.062137 6.439076 0.000000 4.035805 4.017024 5.356493 3.262851 4.199104 4.735552 3.560788 5.512562 1.537974 2.927116 3.167213 2.236167 5.857397 5.781747 3.651691 6.548401 0.980672 0.000000 4.615555 5.541978 5.385915 4.544178 3.447841 2.936116 3.000781 0.965149 3.605344 3.178106 2.774634 3.143287 2.849199 3.052134 1.851605 3.791557 4.129394 4.771874 0.000000 4.297204 5.346032 4.850215 4.397579 3.085753 2.356086 2.922150 1.551463 4.207250 3.285299 3.146855 3.654588 1.954803 2.291868 2.355600 2.870692 4.754427 5.263259 0.973181 0.000000 3.843637 4.820836 4.676881 2.909130 3.610617 3.360693 3.369780 3.464358 2.029328 0.970681 3.523987 3.156797 3.651883 3.198174 3.202774 4.498035 2.945727 3.236305 2.835381 3.117859 0.000000 3.952902 4.940663 4.808330 3.338967 3.342264 2.986746 2.989480 2.511570 2.278532 1.544403 2.997117 2.836853 3.182009 2.911825 2.463142 4.115798 3.088631 3.572356 1.859999 2.241013 0.979320 0.000000 3.858343 4.845405 2.918268 4.740017 3.592381 3.073483 4.550029 6.160666 7.223460 5.380438 5.928922 6.511457 2.769364 3.191848 5.851526 1.828491 7.641151 7.561925 5.520771 4.629384 5.937886 5.707851 0.000000 4.240686 5.039721 3.410929 5.306724 3.812226 3.411372 4.711007 6.425533 7.676697 5.985029 6.035595 6.720105 3.248491 3.867945 5.997994 2.345044 8.009281 7.953868 5.806724 4.920921 6.546723 6.222026 0.965735 0.000000 3.022747 3.960087 1.980695 3.971766 3.027034 2.721840 4.047447 6.224383 6.703569 4.884881 5.507198 6.011173 2.872440 3.234942 5.564779 2.118514 7.065422 6.888823 5.474592 4.673643 5.561599 5.434344 0.970118 1.533182 0.000000 4.476057 5.834098 4.454897 3.901730 4.299035 3.515632 4.674861 4.247843 4.845596 2.940465 5.444841 5.484306 2.748928 1.770376 4.978125 3.250674 5.712208 5.856989 3.833695 3.405231 2.835057 2.969593 4.574005 5.394884 4.522574 0.000000 4.188009 5.467928 4.459319 3.416503 4.021767 3.380581 4.220053 3.876447 3.907495 2.112526 4.825458 4.735395 2.969328 2.112973 4.385336 3.652121 4.800526 4.973157 3.394323 3.190419 1.886224 2.162519 5.060594 5.828464 4.871673 0.978914 0.000000 4.381599 5.722710 4.167923 3.737642 4.511858 3.831256 5.016090 5.150869 5.209317 3.179086 5.935036 5.922631 3.239250 2.286025 5.596801 3.535000 6.046140 6.039631 4.655332 4.204417 3.278126 3.616861 4.517233 5.417306 4.370910 0.965583 1.543038 0.000000 3.696506 3.373217 4.833814 2.882060 4.471545 5.145308 4.181061 6.898447 3.109540 3.533936 4.340579 3.610862 6.382481 6.258203 4.970592 6.870746 2.802024 1.828770 6.053871 6.320809 4.168993 4.715674 7.495562 7.928555 6.673060 6.278460 5.514534 6.181243 0.000000 3.824034 3.145627 4.970117 3.343121 4.607196 5.417194 4.303594 7.379425 3.771617 4.241630 4.452302 3.809996 6.778333 6.773692 5.219094 7.199695 3.281411 2.342934 6.508815 6.751704 4.928575 5.363462 7.681851 8.018075 6.823185 6.986805 6.265066 6.891429 0.965724 0.000000 2.809269 2.681644 3.893458 1.939905 3.715582 4.350715 3.596968 6.470582 3.093661 2.916573 4.058275 3.474564 5.569742 5.435090 4.637677 5.999888 3.007234 2.152753 5.582026 5.721178 3.697665 4.245508 6.566631 7.033431 5.739283 5.516519 4.828458 5.373609 0.970146 1.531800 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1586,-1.6356,-.05;.6383,-2.6076,-.6474;-1.3683,-2.173,.4183;.5477,-1.0583,1.0476;-.4771,-.5895,-1.0569;-1.1715,.1027,-.75;.3297,-.0883,-1.475;-.3597,3.7861,-1.309;2.7351,1.4512,.3986;.7969,.8648,1.1221;1.3839,.7787,-2.0973;2.1573,.8008,-1.4838;-2.2845,1.0753,-.3379;-2.1709,1.3153,.6125;.9456,1.6431,-1.9599;-3.0453,.4556,-.3777;3.3673,1.0104,-.1958;3.4694,.1156,.1923;-.206,2.8464,-1.1511;-1.0843,2.436,-1.0656;.9247,1.82,1.2379;.5897,2.2186,.4084;-3.9672,-1.1234,-.3943;-4.2019,-1.3642,-1.2997;-3.1778,-1.6509,-.1953;-1.7299,1.8802,2.2314;-.7659,1.9261,2.0677;-1.8418,1.1644,2.8697;3.3897,-1.5323,.9811;3.6009,-2.2192,.336;2.4227,-1.5557,1.0557; 0.5257775 0.4089426 0.3146723 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.18D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03810767279 -1013.03810767 1 1.009715000591e+03 -4.588096609637e+03 1.470728372098e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.7029 160.96 0.0540 0.000 61 62 0.66580 61 63 0.15890 -1012.75503277 2 Singlet-A 7.8071 158.81 0.0562 0.000 60 62 0.65637 60 64 0.13522 61 63 -0.10782 3 Singlet-A 7.9244 156.46 0.0864 0.000 58 62 -0.28070 58 63 -0.16728 59 62 0.57494 59 63 -0.17205 4 Singlet-A 7.9257 156.43 0.0571 0.000 57 62 0.12534 57 63 -0.16255 58 62 0.54397 58 63 0.12487 59 62 0.27797 59 63 -0.17989 5 Singlet-A 7.9631 155.70 0.0479 0.000 56 62 0.10203 57 62 0.62882 58 63 -0.18156 6 Singlet-A 8.0942 153.18 0.0674 0.000 56 62 0.66399 57 62 -0.10789 7 Singlet-A 8.1888 151.41 0.0438 0.000 54 62 0.13369 55 62 0.62588 55 64 0.15273 8 Singlet-A 8.2627 150.05 0.0405 0.000 54 62 0.63426 54 63 -0.12841 55 62 -0.14787 9 Singlet-A 8.4261 147.14 0.0040 0.000 61 62 -0.17308 61 63 0.64721 10 Singlet-A 8.6070 144.05 0.0071 0.000 57 63 -0.11761 58 62 -0.24538 58 63 0.31300 60 63 0.52398 61 63 0.12902 11 Singlet-A 8.6329 143.62 0.0146 0.000 54 62 0.12227 57 63 0.12448 59 62 0.22025 59 63 0.46801 59 64 0.16848 60 63 0.12266 61 64 -0.30927 12 Singlet-A 8.6349 143.58 0.0186 0.000 57 62 0.12050 58 63 0.23324 59 62 0.13498 59 63 0.25369 59 64 0.10798 60 63 -0.15698 61 62 -0.10212 61 64 0.49777 13 Singlet-A 8.6579 143.20 0.0099 0.000 57 62 0.14855 57 63 -0.16365 58 62 -0.13896 58 63 0.40353 60 63 -0.36451 61 64 -0.31120 14 Singlet-A 8.7488 141.72 0.0267 0.000 57 63 0.26475 60 62 -0.17842 60 63 0.10283 60 64 0.51465 61 65 0.21424 15 Singlet-A 8.7737 141.31 0.0049 0.000 56 63 -0.11931 57 63 0.48345 58 63 0.14327 59 63 -0.20578 60 64 -0.35337 60 65 0.10290 16 Singlet-A 8.8240 140.51 0.0048 0.000 56 63 0.39074 57 64 -0.14214 60 64 -0.14407 60 65 0.25291 61 65 0.42502 17 Singlet-A 8.8434 140.20 0.0000 0.000 56 63 0.48885 57 63 0.16577 60 64 0.10163 61 65 -0.41888 18 Singlet-A 8.8787 139.64 0.0001 0.000 56 63 -0.19140 57 63 -0.17325 57 64 -0.30731 59 64 0.35179 60 65 0.29029 61 65 -0.21592 19 Singlet-A 8.9001 139.31 0.0060 0.000 54 63 0.15278 56 63 0.14346 57 64 0.19159 58 64 0.13595 59 63 -0.22326 59 64 0.48048 60 65 -0.19730 61 65 0.10139 20 Singlet-A 8.9471 138.58 0.0065 0.000 54 63 -0.14676 55 62 -0.13382 55 63 -0.17624 55 64 0.11428 56 64 0.36224 57 64 -0.23304 58 64 -0.21185 59 64 0.17115 60 65 -0.30116 PT7081.700S Fri Sep 30 01:51:20 2022 -24.66162 -24.65797 -24.65268 -19.16684 -19.13878 -19.13451 -19.13273 -19.13148 -19.12939 -19.12901 -19.12710 -19.11916 -6.87621 -1.21478 -1.17193 -1.16906 -1.06754 -1.03205 -1.02781 -1.02329 -1.02113 -1.01707 -1.01213 -1.00674 -0.99939 -0.60047 -0.58373 -0.55901 -0.55054 -0.54298 -0.54081 -0.53691 -0.53357 -0.52903 -0.52642 -0.52469 -0.51420 -0.50383 -0.44457 -0.44317 -0.43506 -0.42660 -0.42366 -0.41584 -0.40953 -0.40474 -0.40379 -0.39927 -0.39453 -0.38985 -0.38556 -0.38345 -0.37424 -0.34045 -0.33735 -0.33238 -0.32964 -0.32905 -0.32787 -0.32323 -0.31727 -0.00631 0.01492 0.02244 0.02987 0.05566 0.06666 0.07083 0.08256 0.09134 0.10379 0.10980 0.11825 0.12937 0.13086 0.13523 0.13882 0.14363 0.15315 0.15556 0.16143 0.16452 0.16820 0.17407 0.17762 0.18169 0.18820 0.19458 0.19744 0.20525 0.20803 0.21233 0.21849 0.22303 0.22342 0.23013 0.23555 0.23903 0.24758 0.24952 0.25287 0.25816 0.26156 0.26370 0.26571 0.27611 0.27886 0.28552 0.29061 0.29300 0.29715 0.30027 0.30484 0.31337 0.32581 0.32773 0.33804 0.34632 0.35596 0.37238 0.37895 0.38994 0.40093 0.41439 0.41723 0.42804 0.43392 0.44912 0.45363 0.46850 0.48712 0.49802 0.50495 0.51564 0.52125 0.52926 0.54109 0.54750 0.55648 0.56718 0.57235 0.57701 0.58285 0.59346 0.59617 0.62468 0.62805 0.63924 0.64430 0.65307 0.66113 0.67396 0.68128 0.69774 0.72217 0.73143 0.79917 0.93185 0.93803 0.94787 0.95967 0.96738 0.96989 0.97744 0.98655 0.99778 1.00631 1.01035 1.01536 1.02128 1.03070 1.03500 1.04271 1.06260 1.06514 1.08126 1.08421 1.09267 1.10057 1.11284 1.11372 1.15330 1.15964 1.17753 1.18346 1.21046 1.22969 1.23382 1.24581 1.26444 1.26766 1.28585 1.30093 1.30400 1.31711 1.32758 1.33390 1.33973 1.34184 1.36771 1.36911 1.37839 1.38381 1.40076 1.40777 1.40906 1.42075 1.43093 1.43605 1.43961 1.44769 1.46588 1.47196 1.49251 1.49734 1.50271 1.51363 1.51899 1.53745 1.54644 1.56569 1.58592 1.59406 1.60265 1.62043 1.62143 1.63591 1.64619 1.66973 1.67160 1.69223 1.70126 1.72629 1.74541 1.75421 1.76510 1.77278 1.79032 1.80579 1.83439 1.88009 1.88940 1.97302 2.00989 2.01329 2.03576 2.04467 2.05690 2.08180 2.11194 2.15216 2.17357 2.18246 2.21552 2.25328 2.26055 2.27622 2.30346 2.31149 2.33033 2.35276 2.37881 2.38197 2.40688 2.42211 2.45476 2.50404 2.53240 2.57652 2.59730 2.63255 2.67431 2.68374 2.69680 2.70358 2.72809 2.73533 2.76847 2.79336 2.81379 2.82235 2.83874 2.86219 2.92772 2.95194 3.07547 3.08196 3.08556 3.09660 3.10774 3.11242 3.11953 3.13048 3.14195 3.14895 3.15594 3.16651 3.17198 3.18167 3.20008 3.20928 3.22620 3.28524 3.29267 3.31260 3.32105 3.32145 3.33121 3.35345 3.35727 3.38736 3.47143 3.62332 3.68510 3.69995 3.70315 3.70754 3.71899 3.72706 3.76755 3.78425 3.80324 3.81008 3.82145 3.82295 3.83995 3.84150 3.87616 3.88595 3.89482 3.91099 3.91933 3.92897 3.93782 3.94114 3.94834 3.96604 3.98482 4.02489 4.08333 4.23199 4.25153 4.39312 4.63330 4.65082 5.00091 5.00924 5.01089 5.03284 5.03463 5.04317 5.06482 5.10595 5.15980 5.34858 5.36838 5.38618 5.40042 5.42731 5.43508 5.47902 5.49125 5.55748 5.62041 5.62155 5.64546 5.66735 5.67791 5.70712 5.71836 5.74492 5.78446 6.32310 6.32921 6.38284 6.42211 6.43549 6.44579 6.54199 6.61292 6.65659 14.56095 49.87141 49.88144 49.89137 49.90280 49.91806 49.92491 49.94810 49.95894 49.99231 66.82735 66.83925 66.85404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.947923 -0.391413 -0.407260 -0.408596 -0.922152 0.574871 0.581613 0.372158 0.329838 0.334309 -0.785365 0.426846 -0.897429 0.450751 0.367834 0.449881 -0.761187 0.416635 -0.715637 0.351596 -0.672846 0.385190 -0.627893 0.307825 0.327542 -0.676699 0.355613 0.305240 -0.654565 0.314558 0.320818 -0.00000 -5.0143 3.4878 -2.2965 6.5255 -99.6656 -81.4108 -86.8617 -5.6063 6.8214 -5.2584 -10.3529 7.9019 2.4510 -5.6063 6.8214 -5.2584 -56.5616 57.9361 23.4672 2.5507 -50.9433 -46.9436 -43.6250 -6.9982 -44.2111 5.5348 -2581.1720 -1271.6873 -735.6952 -102.9960 90.6780 -41.1486 -151.4610 9.7757 -11.7559 -610.2181 -486.7971 -393.2596 77.6040 50.1790 36.3193 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF152 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0381077 RMSD=1.446e-09 PG=C01 [X(B1F3H18O9)] 0 0.0779299637 -1.5060859626 -0.5302710823 0 1.0777439472 -2.1942705125 -1.2110405392 0 -1.110249905 -2.2511679197 -0.4623097487 0 0.5225972094 -1.221228266 0.7956592029 0 -0.211821243 -0.2397443196 -1.2528559665 0 -1.0294939492 0.2749185574 -0.9035432424 0 0.5786420211 0.4241512814 -1.3587709828 0 -0.6246472691 4.0128361642 -0.2690830633 0 2.4407028569 1.5335982052 1.2809389368 0 0.5056382248 0.6092601583 1.4397878281 0 1.5958842409 1.5160917898 -1.5106915183 0 2.2541385143 1.4190069697 -0.7811019636 0 -2.3098983898 0.9928189546 -0.4566125705 0 -2.3787047474 0.9522884977 0.5269818097 0 1.0331899279 2.2648303871 -1.2262191479 0 -2.9682555161 0.3534945631 -0.8064688087 0 3.209911528 1.3377179282 0.7177537856 0 3.3650915392 0.3795736468 0.8577399674 0 -0.3770789945 3.0834083433 -0.3489994456 0 -1.1971511583 2.5975590948 -0.5452480722 0 0.4887898725 1.495765136 1.8348145963 0 0.2391161935 2.0918262337 1.0989870738 0 -3.6636259574 -1.2193752005 -1.4276921296 0 -3.7203099939 -1.2024494503 -2.3916138461 0 -2.853477264 -1.7176907825 -1.2367224186 0 -2.2737929353 1.0517249153 2.2914465736 0 -1.3101962726 1.2198240529 2.3301374361 0 -2.3905495354 0.1739178176 2.67637957 0 3.3771205907 -1.4280039547 1.1350827039 0 3.7740411414 -1.8769066381 0.3777430746 0 2.4216777912 -1.5488057589 1.0179574797 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0779,-1.5061,-.5303;1.0777,-2.1943,-1.211;-1.1102,-2.2512,-.4623;.5226,-1.2212,.7957;-.2118,-.2397,-1.2529;-1.0295,.2749,-.9035;.5786,.4242,-1.3588;-.6246,4.0128,-.2691;2.4407,1.5336,1.2809;.5056,.6093,1.4398;1.5959,1.5161,-1.5107;2.2541,1.419,-.7811;-2.3099,.9928,-.4566;-2.3787,.9523,.527;1.0332,2.2648,-1.2262;-2.9683,.3535,-.8065;3.2099,1.3377,.7178;3.3651,.3796,.8577;-.3771,3.0834,-.349;-1.1972,2.5976,-.5452;.4888,1.4958,1.8348;.2391,2.0918,1.099;-3.6636,-1.2194,-1.4277;-3.7203,-1.2024,-2.3916;-2.8535,-1.7177,-1.2367;-2.2738,1.0517,2.2914;-1.3102,1.2198,2.3301;-2.3906,.1739,2.6764;3.3771,-1.428,1.1351;3.774,-1.8769,.3777;2.4217,-1.5488,1.018; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF152 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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 747 A 669 A 669 952 747 61 61 1094.6389318837 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0353789071 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391644 0.000000 1.404114 2.313256 0.000000 1.427222 2.298226 2.304225 0.000000 1.486508 2.341986 2.340505 2.387278 0.000000 2.130187 3.260660 2.565604 2.744946 1.027368 0.000000 2.159384 2.669655 3.288363 2.711454 1.037693 1.677976 0.000000 5.569590 6.504890 6.285769 5.463083 4.384367 3.812934 3.938780 0.000000 4.254745 4.686643 5.474727 3.391710 4.074401 4.289348 3.415584 4.236220 0.000000 2.922115 3.900510 3.796198 1.940587 2.913055 2.821279 2.805624 3.972671 2.150374 0.000000 3.521217 3.758331 4.755472 3.736860 2.533227 2.966774 1.500065 3.564559 2.916715 3.273577 0.000000 3.654445 3.824203 4.989080 3.529200 3.009147 3.479393 2.032419 3.908647 2.073632 2.940288 0.987434 0.000000 3.457120 4.711987 3.458705 3.806996 2.560301 1.534459 3.079113 3.463487 5.087213 3.416240 4.079220 4.595363 0.000000 3.632691 4.986842 3.584663 3.635095 3.046990 2.079808 3.546955 3.616267 4.912541 3.044720 4.501927 4.836543 0.986831 0.000000 3.951794 4.459349 5.056890 4.062179 2.797080 2.884187 1.900601 2.592307 2.966755 3.182266 0.978856 1.550568 3.658763 4.054319 0.000000 3.579605 4.798426 3.217903 4.151219 2.854667 1.942780 3.590336 4.378592 5.916650 4.144758 4.762240 5.330043 0.982125 1.576139 4.454319 0.000000 4.410680 4.554265 5.739028 3.711594 4.252052 4.661620 3.474210 4.778488 0.973257 2.892244 2.757330 1.779516 5.653883 5.605139 3.062137 6.439076 0.000000 4.035805 4.017024 5.356493 3.262851 4.199104 4.735552 3.560788 5.512562 1.537974 2.927116 3.167213 2.236167 5.857397 5.781747 3.651691 6.548401 0.980672 0.000000 4.615555 5.541978 5.385915 4.544178 3.447841 2.936116 3.000781 0.965149 3.605344 3.178106 2.774634 3.143287 2.849199 3.052134 1.851605 3.791557 4.129394 4.771874 0.000000 4.297204 5.346032 4.850215 4.397579 3.085753 2.356086 2.922150 1.551463 4.207250 3.285299 3.146855 3.654588 1.954803 2.291868 2.355600 2.870692 4.754427 5.263259 0.973181 0.000000 3.843637 4.820836 4.676881 2.909130 3.610617 3.360693 3.369780 3.464358 2.029328 0.970681 3.523987 3.156797 3.651883 3.198174 3.202774 4.498035 2.945727 3.236305 2.835381 3.117859 0.000000 3.952902 4.940663 4.808330 3.338967 3.342264 2.986746 2.989480 2.511570 2.278532 1.544403 2.997117 2.836853 3.182009 2.911825 2.463142 4.115798 3.088631 3.572356 1.859999 2.241013 0.979320 0.000000 3.858343 4.845405 2.918268 4.740017 3.592381 3.073483 4.550029 6.160666 7.223460 5.380438 5.928922 6.511457 2.769364 3.191848 5.851526 1.828491 7.641151 7.561925 5.520771 4.629384 5.937886 5.707851 0.000000 4.240686 5.039721 3.410929 5.306724 3.812226 3.411372 4.711007 6.425533 7.676697 5.985029 6.035595 6.720105 3.248491 3.867945 5.997994 2.345044 8.009281 7.953868 5.806724 4.920921 6.546723 6.222026 0.965735 0.000000 3.022747 3.960087 1.980695 3.971766 3.027034 2.721840 4.047447 6.224383 6.703569 4.884881 5.507198 6.011173 2.872440 3.234942 5.564779 2.118514 7.065422 6.888823 5.474592 4.673643 5.561599 5.434344 0.970118 1.533182 0.000000 4.476057 5.834098 4.454897 3.901730 4.299035 3.515632 4.674861 4.247843 4.845596 2.940465 5.444841 5.484306 2.748928 1.770376 4.978125 3.250674 5.712208 5.856989 3.833695 3.405231 2.835057 2.969593 4.574005 5.394884 4.522574 0.000000 4.188009 5.467928 4.459319 3.416503 4.021767 3.380581 4.220053 3.876447 3.907495 2.112526 4.825458 4.735395 2.969328 2.112973 4.385336 3.652121 4.800526 4.973157 3.394323 3.190419 1.886224 2.162519 5.060594 5.828464 4.871673 0.978914 0.000000 4.381599 5.722710 4.167923 3.737642 4.511858 3.831256 5.016090 5.150869 5.209317 3.179086 5.935036 5.922631 3.239250 2.286025 5.596801 3.535000 6.046140 6.039631 4.655332 4.204417 3.278126 3.616861 4.517233 5.417306 4.370910 0.965583 1.543038 0.000000 3.696506 3.373217 4.833814 2.882060 4.471545 5.145308 4.181061 6.898447 3.109540 3.533936 4.340579 3.610862 6.382481 6.258203 4.970592 6.870746 2.802024 1.828770 6.053871 6.320809 4.168993 4.715674 7.495562 7.928555 6.673060 6.278460 5.514534 6.181243 0.000000 3.824034 3.145627 4.970117 3.343121 4.607196 5.417194 4.303594 7.379425 3.771617 4.241630 4.452302 3.809996 6.778333 6.773692 5.219094 7.199695 3.281411 2.342934 6.508815 6.751704 4.928575 5.363462 7.681851 8.018075 6.823185 6.986805 6.265066 6.891429 0.965724 0.000000 2.809269 2.681644 3.893458 1.939905 3.715582 4.350715 3.596968 6.470582 3.093661 2.916573 4.058275 3.474564 5.569742 5.435090 4.637677 5.999888 3.007234 2.152753 5.582026 5.721178 3.697665 4.245508 6.566631 7.033431 5.739283 5.516519 4.828458 5.373609 0.970146 1.531800 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1586,-1.6356,-.05;.6383,-2.6076,-.6474;-1.3683,-2.173,.4183;.5477,-1.0583,1.0476;-.4771,-.5895,-1.0569;-1.1715,.1027,-.75;.3297,-.0883,-1.475;-.3597,3.7861,-1.309;2.7351,1.4512,.3986;.7969,.8648,1.1221;1.3839,.7787,-2.0973;2.1573,.8008,-1.4838;-2.2845,1.0753,-.3379;-2.1709,1.3153,.6125;.9456,1.6431,-1.9599;-3.0453,.4556,-.3777;3.3673,1.0104,-.1958;3.4694,.1156,.1923;-.206,2.8464,-1.1511;-1.0843,2.436,-1.0656;.9247,1.82,1.2379;.5897,2.2186,.4084;-3.9672,-1.1234,-.3943;-4.2019,-1.3642,-1.2997;-3.1778,-1.6509,-.1953;-1.7299,1.8802,2.2314;-.7659,1.9261,2.0677;-1.8418,1.1644,2.8697;3.3897,-1.5323,.9811;3.6009,-2.2192,.336;2.4227,-1.5557,1.0557; 0.5257775 0.4089426 0.3146723 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.38D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04494880978 -1013.08526432977 -0.040315519992 -1013.08545156187 -0.000187232096 -1013.08561361542 -0.000162053554 -1013.08562515065 -0.000011535227 -1013.08562608226 -0.000000931612 -1013.08562611601 -0.000000033756 -1013.08562612735 -0.000000011335 -1013.08562612747 -0.000000000124 -1013.08562612753 -0.000000000061 -1013.08562613 10 1.009585698877e+03 -4.588509728758e+03 1.471223274479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3494.400S Fri Sep 30 01:59:22 2022 -24.65942 -24.65585 -24.65052 -19.16447 -19.13854 -19.13422 -19.13246 -19.13095 -19.12903 -19.12862 -19.12663 -19.11884 -6.86560 -1.21074 -1.16869 -1.16565 -1.06502 -1.03088 -1.02661 -1.02206 -1.01985 -1.01583 -1.01068 -1.00544 -0.99804 -0.59682 -0.58126 -0.55734 -0.54835 -0.54151 -0.53929 -0.53547 -0.53224 -0.52767 -0.52445 -0.52325 -0.51129 -0.50098 -0.44346 -0.44285 -0.43377 -0.42565 -0.42304 -0.41557 -0.40916 -0.40465 -0.40319 -0.39881 -0.39444 -0.38942 -0.38541 -0.38264 -0.37357 -0.34029 -0.33760 -0.33231 -0.32973 -0.32922 -0.32798 -0.32328 -0.31736 -0.00676 0.01445 0.02177 0.02893 0.05407 0.06517 0.06909 0.08075 0.08981 0.10210 0.10863 0.11683 0.12696 0.12858 0.13325 0.13659 0.14051 0.15068 0.15373 0.15980 0.16260 0.16666 0.17138 0.17586 0.17889 0.18535 0.19149 0.19412 0.19975 0.20292 0.20899 0.21315 0.21780 0.21967 0.22525 0.23097 0.23458 0.24187 0.24698 0.25018 0.25138 0.25276 0.26030 0.26137 0.26690 0.27336 0.27544 0.28208 0.28423 0.28943 0.29418 0.29998 0.30272 0.31283 0.31760 0.32640 0.33022 0.34491 0.36117 0.37073 0.37665 0.37846 0.39153 0.39785 0.40831 0.41508 0.42625 0.43464 0.44142 0.44719 0.46242 0.47114 0.47680 0.48386 0.48953 0.50069 0.50833 0.51824 0.52359 0.52894 0.53992 0.54479 0.55234 0.55364 0.56416 0.56652 0.57281 0.57760 0.58634 0.59454 0.60323 0.60817 0.61354 0.62602 0.63159 0.63526 0.64095 0.64862 0.65670 0.66426 0.67218 0.68233 0.69611 0.70071 0.70362 0.71586 0.72734 0.73676 0.74635 0.76942 0.77361 0.78184 0.79240 0.79934 0.80323 0.80606 0.82664 0.83188 0.83502 0.84062 0.84800 0.85331 0.86544 0.87905 0.88213 0.88712 0.89588 0.89905 0.91600 0.91865 0.92164 0.93175 0.94136 0.94787 0.95547 0.96669 0.97473 0.97717 0.98491 0.99173 0.99553 1.00278 1.01416 1.01672 1.02016 1.02685 1.03549 1.04528 1.04863 1.05845 1.06491 1.07248 1.07830 1.08563 1.08829 1.09673 1.10467 1.11310 1.11684 1.12642 1.14022 1.14319 1.15244 1.16110 1.16512 1.17485 1.18191 1.19008 1.20048 1.20503 1.22039 1.22489 1.23917 1.24056 1.24600 1.25167 1.25456 1.26480 1.27624 1.27917 1.28964 1.29540 1.30546 1.31367 1.31828 1.32293 1.33037 1.33905 1.34646 1.35822 1.36442 1.37315 1.37442 1.38439 1.39355 1.39810 1.40205 1.42295 1.42727 1.43197 1.43710 1.45055 1.45717 1.47047 1.47460 1.48165 1.49149 1.49802 1.50040 1.51394 1.51597 1.52930 1.54255 1.55311 1.56737 1.57548 1.59030 1.60277 1.60890 1.62031 1.62483 1.63864 1.65308 1.66529 1.67179 1.67777 1.69858 1.70803 1.71670 1.72969 1.74346 1.76351 1.78423 1.79137 1.80593 1.82742 1.83749 1.85227 1.88207 1.88907 1.91502 1.92209 1.94068 1.94839 1.98671 1.99952 2.02187 2.02674 2.05420 2.06785 2.09154 2.10147 2.14031 2.15307 2.17255 2.19634 2.20377 2.22244 2.25025 2.26649 2.27108 2.29109 2.29406 2.31947 2.33058 2.35890 2.43477 2.44294 2.54499 2.55697 2.63178 2.65474 2.68726 2.70862 2.72109 2.73156 2.75788 2.76062 2.76780 2.78556 2.79386 2.80449 2.81183 2.82582 2.83869 2.86403 2.89335 2.92721 2.96608 2.98899 3.02729 3.05230 3.09514 3.12053 3.13421 3.15294 3.15688 3.17067 3.20927 3.21478 3.22830 3.24331 3.26056 3.27378 3.29386 3.30095 3.31485 3.32263 3.32919 3.34908 3.35148 3.35935 3.37010 3.39036 3.40464 3.41173 3.42340 3.43365 3.44449 3.45312 3.46594 3.47468 3.47724 3.48737 3.49376 3.50574 3.51067 3.52528 3.53768 3.54287 3.55372 3.56328 3.58187 3.59935 3.60096 3.63519 3.66983 3.70190 3.70793 3.74401 3.75803 3.78045 3.81044 3.82135 3.87919 3.93081 3.94506 3.94846 3.97806 4.03381 4.04206 4.05841 4.06680 4.07345 4.07705 4.10624 4.12373 4.14059 4.14722 4.17407 4.17891 4.19200 4.20468 4.23142 4.25545 4.27860 4.28188 4.29133 4.31732 4.32040 4.35333 4.36116 4.37848 4.39771 4.40562 4.46817 4.50395 4.60449 4.62677 4.63665 4.64724 4.65016 4.66064 4.68060 4.68654 4.70475 4.71255 4.72567 4.73289 4.74899 4.75510 4.76647 4.77881 4.78495 4.80552 4.81993 4.83673 4.86006 4.87335 4.88487 4.90599 4.91715 4.92377 4.94303 4.95285 4.96367 4.96700 4.98845 5.00063 5.01371 5.01838 5.03076 5.04658 5.05475 5.06570 5.07081 5.11008 5.11420 5.13436 5.14805 5.15930 5.17037 5.18555 5.19568 5.19890 5.20937 5.23003 5.23233 5.24937 5.26567 5.26993 5.28462 5.28783 5.30265 5.30650 5.32284 5.33212 5.34049 5.34189 5.35324 5.36350 5.37376 5.38960 5.39354 5.40864 5.41631 5.42159 5.42847 5.43317 5.44068 5.45814 5.46205 5.46705 5.47906 5.49584 5.50135 5.54429 5.56997 5.58494 5.59343 5.59883 5.60395 5.60701 5.61060 5.62543 5.62816 5.65793 5.67795 5.67929 5.70041 5.70714 5.71691 5.73464 5.74446 5.75066 5.76361 5.78794 5.80570 5.82289 5.83613 5.84669 5.85518 5.90606 5.91156 5.93954 5.99023 6.09822 6.38713 6.45133 6.47996 6.52574 6.57712 6.63712 6.63924 6.64201 6.65308 6.67601 6.69623 6.71727 6.73816 6.75743 6.76184 6.80617 6.85920 6.89944 6.91053 6.93637 6.95454 6.96040 6.97251 6.97755 6.99081 7.00644 7.01240 7.02529 7.03667 7.04723 7.05570 7.06684 7.07511 7.09078 7.10059 7.12550 7.14743 7.16137 7.18629 7.23008 7.35036 7.37225 7.38703 7.44827 7.47317 7.66394 8.03180 8.04895 14.35370 14.35942 14.36384 14.37210 14.37566 14.38023 14.38214 14.38659 14.39812 14.40095 14.40323 14.41723 14.42238 14.42684 14.44759 14.44989 14.45498 14.46019 14.46429 14.47050 14.47750 14.47852 14.49229 14.50733 14.51915 14.53528 14.60979 14.67067 14.67430 14.67957 14.68225 14.69757 14.70798 14.71500 14.77891 14.81684 14.94295 15.05864 15.07086 15.07771 15.08115 15.08590 15.09084 15.09214 15.09816 16.01610 19.32871 19.35196 19.35736 19.37265 19.38117 19.38965 19.40748 19.44644 19.46435 19.48768 19.50087 19.53789 19.58019 19.60774 19.62250 49.99713 50.01256 50.02318 50.03484 50.05514 50.06557 50.08213 50.09409 50.12881 66.98124 67.07286 67.07862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.202877 -0.461407 -0.444020 -0.401332 -1.174363 0.674838 0.718997 0.324187 0.346961 0.358575 -0.862125 0.439120 -0.941812 0.480435 0.369878 0.456482 -0.788126 0.436733 -0.647795 0.336276 -0.754960 0.400306 -0.671108 0.281605 0.381606 -0.711553 0.408639 0.277363 -0.696818 0.293818 0.366723 -0.00000 -4.8946 3.6730 -2.2492 6.5197 -97.4743 -80.8055 -85.9138 -5.6036 6.4390 -5.1596 -9.4097 7.2590 2.1507 -5.6036 6.4390 -5.1596 -55.1780 59.4754 22.3571 2.7252 -48.7216 -45.0450 -42.0926 -6.6305 -42.7574 5.1128 -2528.2209 -1266.1908 -730.3923 -102.3414 86.7422 -41.0619 -147.5228 8.6776 -11.3740 -606.5680 -480.6484 -389.8773 74.9531 47.3382 34.8902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF152 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0856261 RMSD=2.258e-09 Dipole=-1.9341436,1.4832767,-0.7990721 Quadrupole=-7.1435435,6.2811996,0.8623439,-5.9852611,2.187021,-3.013744 PG=C01 [X(B1F3H18O9)] 0 0.0779299637 -1.5060859626 -0.5302710823 0 1.0777439472 -2.1942705125 -1.2110405392 0 -1.110249905 -2.2511679197 -0.4623097487 0 0.5225972094 -1.221228266 0.7956592029 0 -0.211821243 -0.2397443196 -1.2528559665 0 -1.0294939492 0.2749185574 -0.9035432424 0 0.5786420211 0.4241512814 -1.3587709828 0 -0.6246472691 4.0128361642 -0.2690830633 0 2.4407028569 1.5335982052 1.2809389368 0 0.5056382248 0.6092601583 1.4397878281 0 1.5958842409 1.5160917898 -1.5106915183 0 2.2541385143 1.4190069697 -0.7811019636 0 -2.3098983898 0.9928189546 -0.4566125705 0 -2.3787047474 0.9522884977 0.5269818097 0 1.0331899279 2.2648303871 -1.2262191479 0 -2.9682555161 0.3534945631 -0.8064688087 0 3.209911528 1.3377179282 0.7177537856 0 3.3650915392 0.3795736468 0.8577399674 0 -0.3770789945 3.0834083433 -0.3489994456 0 -1.1971511583 2.5975590948 -0.5452480722 0 0.4887898725 1.495765136 1.8348145963 0 0.2391161935 2.0918262337 1.0989870738 0 -3.6636259574 -1.2193752005 -1.4276921296 0 -3.7203099939 -1.2024494503 -2.3916138461 0 -2.853477264 -1.7176907825 -1.2367224186 0 -2.2737929353 1.0517249153 2.2914465736 0 -1.3101962726 1.2198240529 2.3301374361 0 -2.3905495354 0.1739178176 2.67637957 0 3.3771205907 -1.4280039547 1.1350827039 0 3.7740411414 -1.8769066381 0.3777430746 0 2.4216777912 -1.5488057589 1.0179574797