Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF159 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5992,1.7656,.8022;1.4702,1.6876,.2447;0,2.5012,.4039;2.4372,1.3363,-1.4379;3.4164,-.979,.3035;2.5563,-1.4021,.1627;-.736,-.3366,.339;.0855,.8849,.6605;3.9851,-1.3657,-.3705;-1.0429,-.8006,1.1555;2.7159,1.469,-.5237;3.0356,.578,-.2275;-1.5871,-1.6848,2.5069;-.8476,-2.2686,2.7066;-2.2468,-2.2699,2.117;-1.0277,3.4329,-.2069;-1.3756,3.9872,.5006;-1.7455,2.78,-.3991;-2.7646,1.4112,-.6232;-2.1548,.7369,-.2695;-2.7662,1.2511,-1.5725;-.2989,-1.2549,-.7006;-1.3034,-2.1788,-1.0137;.0411,-.5128,-1.8346;.8412,-2.0037,-.2917; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071858/Gau-28915.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071858/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF15 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF159 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 10 11 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0371 1.0289 1.0294 1.4799 1.5157 0.965 0.9688 0.963 1.6885 1.5068 0.988 1.4544 1.7042 0.9919 0.9631 0.9642 0.9638 0.9892 1.7211 0.9756 0.9627 1.4003 1.3972 1.424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.5621 106.3086 105.5277 104.3128 99.0199 106.4642 111.9463 120.0351 112.8064 105.6143 104.4184 104.6239 103.5163 102.2736 103.9705 107.6108 99.4705 105.0885 97.6017 105.1666 104.0997 111.1494 108.5392 111.5563 110.0964 106.9533 108.5106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 7 5 16 1 1 1 7 5 16 2 3 8 10 12 18 2 3 8 10 12 18 11 16 7 13 11 19 11 16 7 13 11 19 22 20 5 23 7 5 22 20 5 23 7 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.0271 183.1455 176.573 174.2133 168.8181 182.9519 179.4558 184.7543 179.6131 179.935 177.2488 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 22 22 8 8 8 10 10 10 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 14 15 23 24 25 23 24 25 20 21 20 21 129.3007 -8.3404 -115.7221 106.6368 -53.0201 -162.4606 60.4831 -48.9574 -135.0456 116.7296 112.2995 4.0748 49.5825 -59.8414 157.1041 47.6802 -85.8666 166.7244 53.1408 -54.2682 -169.2167 -47.9973 71.509 55.4315 176.6509 -63.8428 -1.5716 -107.3129 -110.9104 143.3483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 794.0126125515 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.35D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 67 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00114 0.00139 0.00201 0.00532 0.00677 0.00814 0.00969 0.01198 0.01625 0.02043 0.02302 0.02463 0.02526 0.02926 0.03240 0.03434 0.03539 0.03785 0.04846 0.05132 0.05368 0.06030 0.06197 0.06496 0.06873 0.07315 0.07579 0.07981 0.08443 0.09040 0.10285 0.10912 0.11304 0.11585 0.11708 0.12503 0.13069 0.13324 0.14617 0.15316 0.15894 0.16527 0.18226 0.18865 0.22161 0.23741 0.25396 0.27253 0.32531 0.41613 0.42128 0.42917 0.44475 0.45554 0.46313 0.49615 0.50074 0.51042 0.53404 0.54526 0.54613 0.54815 0.55050 0.55218 0.55904 0.60395 1.48589 2.82556 -8.25406091e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.93893 1.92883 1.94465 2.90247 2.95100 1.82584 1.84180 1.82494 3.27842 2.87211 1.86134 2.73719 3.30801 1.86977 1.82606 1.82597 1.82516 1.86772 3.31602 1.85458 1.82431 2.67623 2.66697 2.72189 1.90665 1.88102 1.85126 1.83421 1.80832 1.92480 1.97337 2.05488 1.97269 1.89152 1.83926 1.83907 1.90474 1.90325 1.82708 1.94302 1.72604 1.84809 1.72186 1.93949 1.83220 1.95013 1.89704 1.93969 1.91343 1.87127 1.89136 3.11796 2.99842 3.20934 3.17624 3.05699 2.91701 3.19064 3.15293 3.21013 3.16833 3.06995 3.07277 2.22711 -0.15949 -2.03554 1.86105 -0.64065 -2.59954 1.37007 -0.58881 -2.27286 2.09227 2.01720 0.09915 0.64179 -1.34669 2.60147 0.61299 -1.52603 2.76217 0.87295 -1.12203 -2.82569 -0.71191 1.36804 1.10503 -3.06437 -0.98442 -0.09242 -1.97677 -2.06353 2.33531 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00007 0.00005 -0.00001 0.00002 0.00001 0.00002 -0.00007 0.00004 0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00011 -0.00000 -0.00012 -0.00001 -0.00005 0.00004 0.00004 -0.00002 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00004 0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00005 -0.00008 -0.00000 -0.00012 0.00000 0.00002 0.00001 0.00012 0.00027 0.00001 0.00002 -0.00011 -0.00001 0.00001 0.00001 0.00001 0.00006 -0.00040 0.00002 0.00001 0.00004 0.00003 0.00003 -0.00005 -0.00008 0.00001 -0.00001 -0.00015 -0.00025 0.00034 0.00005 0.00002 0.00009 0.00012 -0.00002 -0.00007 -0.00003 -0.00002 -0.00028 -0.00013 0.00003 0.00009 -0.00007 -0.00007 -0.00001 -0.00003 0.00002 -0.00000 0.00002 0.00002 -0.00014 -0.00001 -0.00018 -0.00025 -0.00001 -0.00017 -0.00020 0.00003 -0.00016 0.00058 0.00016 0.00050 -0.00002 -0.00043 -0.00005 -0.00046 0.00018 0.00014 0.00004 0.00000 0.00052 0.00062 0.00063 0.00073 -0.00027 -0.00039 -0.00051 -0.00063 0.00012 0.00020 0.00086 0.00094 0.00073 0.00070 0.00070 0.00011 0.00008 0.00009 -0.00021 -0.00012 0.00007 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00008 -0.00000 -0.00012 0.00000 0.00002 0.00001 0.00012 0.00027 0.00001 0.00002 -0.00011 -0.00001 0.00001 0.00001 0.00001 0.00006 -0.00040 0.00002 0.00001 0.00004 0.00003 0.00003 -0.00005 -0.00008 0.00001 -0.00001 -0.00015 -0.00025 0.00034 0.00005 0.00002 0.00009 0.00012 -0.00002 -0.00007 -0.00003 -0.00002 -0.00028 -0.00013 0.00003 0.00009 -0.00007 -0.00007 -0.00001 -0.00003 0.00002 -0.00000 0.00002 0.00002 -0.00014 -0.00001 -0.00018 -0.00025 -0.00001 -0.00017 -0.00020 0.00003 -0.00016 0.00058 0.00016 0.00050 -0.00002 -0.00043 -0.00005 -0.00046 0.00018 0.00014 0.00004 0.00000 0.00052 0.00062 0.00063 0.00073 -0.00027 -0.00039 -0.00051 -0.00063 0.00012 0.00020 0.00086 0.00094 0.00073 0.00070 0.00070 0.00011 0.00008 0.00009 -0.00021 -0.00012 0.00007 0.00016 1.93893 1.92887 1.94458 2.90246 2.95088 1.82584 1.84181 1.82495 3.27854 2.87238 1.86135 2.73720 3.30790 1.86975 1.82608 1.82598 1.82517 1.86777 3.31562 1.85460 1.82433 2.67627 2.66700 2.72192 1.90660 1.88094 1.85127 1.83420 1.80817 1.92455 1.97371 2.05494 1.97271 1.89160 1.83938 1.83904 1.90468 1.90322 1.82706 1.94275 1.72591 1.84812 1.72195 1.93942 1.83213 1.95012 1.89701 1.93971 1.91343 1.87128 1.89138 3.11782 2.99841 3.20916 3.17599 3.05698 2.91684 3.19044 3.15295 3.20997 3.16891 3.07011 3.07327 2.22709 -0.15991 -2.03559 1.86059 -0.64048 -2.59940 1.37011 -0.58881 -2.27234 2.09289 2.01783 0.09987 0.64152 -1.34708 2.60097 0.61237 -1.52591 2.76237 0.87381 -1.12109 -2.82496 -0.71122 1.36875 1.10514 -3.06429 -0.98433 -0.09263 -1.97689 -2.06346 2.33547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000027 0.001781 0.000564 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.544848e-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 1 1 1 2 3 4 5 5 5 7 7 7 10 11 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.026 1.0207 1.0291 1.5359 1.5616 0.9662 0.9746 0.9657 1.7349 1.5199 0.985 1.4485 1.7505 0.9894 0.9663 0.9663 0.9658 0.9884 1.7548 0.9814 0.9654 1.4162 1.4113 1.4404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.2427 107.7745 106.0691 105.0927 103.6089 110.2828 113.0659 117.7362 113.0268 108.3759 105.3818 105.3708 109.1337 109.0483 104.6837 111.327 98.8948 105.8876 98.6555 111.1245 104.9773 111.7343 108.6924 111.1362 109.6315 107.2156 108.367 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 7 5 16 1 1 1 7 5 2 3 8 10 12 18 2 3 8 10 12 11 16 7 13 11 19 11 16 7 13 11 22 20 5 23 7 5 22 20 5 23 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.6459 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.7968 183.8818 181.9851 175.1528 167.1326 182.8103 180.6494 183.9268 181.532 175.8953 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 22 22 8 8 8 10 10 10 3 3 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 14 15 23 24 25 23 24 25 20 21 20 127.6038 -9.138 -116.6279 106.6304 -36.7068 -148.9425 78.4992 -33.7364 -130.2253 119.8785 115.577 5.6808 36.7718 -77.1597 149.0535 35.122 -87.435 158.2609 50.0164 -64.2877 -161.9003 -40.7895 78.383 63.3137 -175.5755 -56.403 -5.295 -113.2604 -118.2315 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0245778667 PCM SMD-Coulomb. 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0.6102603 0.5791736 0.4102902 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.41D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -2.86367287e-01 6.91097116e-01 9.10424660e-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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000648165 0.001080461 0.000039372 -0.002135132 0.000592848 0.002065842 0.001887166 -0.002191506 0.000951040 -0.000014421 0.000514627 -0.002197088 0.001344544 0.000972171 0.002215404 -0.004919638 -0.001799859 -0.000756908 -0.001782449 0.001026740 0.001452305 -0.000429531 -0.000478091 -0.000693056 0.002792082 -0.001330820 -0.001651918 0.000944427 0.000397907 -0.002474649 0.002009357 0.000756142 -0.000745320 0.000370635 0.000239610 0.000062778 -0.001116190 0.001411257 0.000957508 0.003047140 -0.001848435 0.001700798 -0.002704661 -0.001260061 -0.000498088 -0.000070589 0.001724148 -0.001129930 -0.000718981 0.002530547 0.001284818 -0.000775574 -0.000685281 -0.000433160 -0.001906518 0.001811848 0.000855763 0.003727337 -0.003318638 0.001781512 -0.001016188 -0.000508433 -0.003360028 -0.001737152 0.005361330 0.007466614 -0.008556213 -0.006839956 -0.003078408 0.002568196 0.005591201 -0.008005259 0.008544190 -0.003749754 0.004190059 0.008556213 0.002846543 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.071382575817 -860.071383514573 -0.000000938757 -860.071383519320 -0.000000004747 -860.071383522577 -0.000000003257 -860.071383522744 -0.000000000167 -860.071383523 5 8.572608486030e+02 -3.619334730519e+03 1.112654772812e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT25444.200S Tue Apr 25 07:45:11 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.803705 0.563481 0.532961 0.313365 -0.681213 0.347270 -0.957196 0.514110 0.324468 0.504682 -0.724108 0.448159 -0.641817 0.324163 0.323493 -0.757177 0.335352 0.448054 -0.702713 0.393702 0.312455 0.944137 -0.449732 -0.427797 -0.484391 -0.00000 -24.64172 -24.63629 -24.63411 -19.17262 -19.14094 -19.13561 -19.13529 -19.13254 -19.12743 -19.11859 -6.85009 -1.19174 -1.14924 -1.14610 -1.07735 -1.03007 -1.02866 -1.02480 -1.01362 -1.01298 -0.99905 -0.57651 -0.57218 -0.56895 -0.54524 -0.54227 -0.54157 -0.54114 -0.53271 -0.52019 -0.49573 -0.49041 -0.44607 -0.42738 -0.42384 -0.41841 -0.41298 -0.40702 -0.40387 -0.39742 -0.39163 -0.38252 -0.37916 -0.36491 -0.35960 -0.34153 -0.33419 -0.33376 -0.32928 -0.32683 -0.32298 -0.00670 0.01587 0.01983 0.03007 0.06117 0.06863 0.08071 0.09303 0.09901 0.11115 0.12198 0.12403 0.13530 0.14299 0.14518 0.14740 0.14849 0.16019 0.16519 0.17248 0.17613 0.18386 0.18752 0.19515 0.20076 0.20646 0.21201 0.22150 0.22286 0.23403 0.23800 0.24840 0.25463 0.25543 0.26065 0.26539 0.27121 0.27503 0.28437 0.28639 0.29064 0.29474 0.29998 0.30728 0.31161 0.31809 0.32737 0.33282 0.34470 0.34711 0.35721 0.37056 0.37623 0.39449 0.40648 0.41249 0.41646 0.44436 0.48703 0.49265 0.49814 0.50321 0.51334 0.51595 0.53037 0.53425 0.53956 0.54538 0.56833 0.58067 0.58759 0.59638 0.61492 0.62574 0.64253 0.66669 0.68814 0.69759 0.72465 0.77517 0.92975 0.94193 0.95000 0.96194 0.96845 0.97571 0.97900 0.98268 0.99356 0.99857 1.01134 1.01717 1.03142 1.04788 1.05453 1.07268 1.08574 1.10260 1.11351 1.11827 1.13002 1.16141 1.19373 1.19985 1.22794 1.24459 1.26162 1.27983 1.29691 1.30589 1.31493 1.32782 1.33829 1.34666 1.35418 1.36811 1.36872 1.37628 1.38459 1.39003 1.39852 1.40991 1.41730 1.42834 1.44296 1.46085 1.47482 1.48837 1.50385 1.51081 1.52432 1.53259 1.55960 1.57299 1.59183 1.60441 1.62117 1.62847 1.65123 1.66196 1.66793 1.70066 1.71239 1.73568 1.76402 1.78272 1.82689 1.86849 1.90990 1.94928 1.98500 2.00611 2.01098 2.01984 2.03780 2.05139 2.08984 2.09928 2.14157 2.19755 2.25230 2.26364 2.28030 2.30464 2.32214 2.36686 2.38161 2.39661 2.47158 2.50765 2.56872 2.59653 2.60813 2.61445 2.63822 2.65913 2.70783 2.72835 2.74354 2.75393 2.78253 2.84536 2.86028 2.86418 3.08085 3.08807 3.09659 3.10081 3.10598 3.11332 3.13110 3.14961 3.15445 3.16801 3.17730 3.19789 3.22800 3.27697 3.29195 3.29911 3.30861 3.32040 3.33203 3.33856 3.50910 3.53332 3.67433 3.67928 3.69200 3.71185 3.73726 3.78754 3.80922 3.80968 3.82556 3.84186 3.84989 3.85773 3.87147 3.88234 3.89440 3.89915 3.90956 3.92203 3.93074 3.94708 3.96936 3.97764 4.10395 4.22518 4.24629 4.38513 4.64370 4.66710 4.97019 4.98049 4.99210 4.99973 5.01780 5.08424 5.17272 5.33878 5.36890 5.38700 5.39575 5.39741 5.42202 5.59234 5.62175 5.64096 5.64447 5.65895 5.70148 5.73908 5.77289 6.31803 6.34416 6.35551 6.39342 6.42414 6.45920 6.48565 6.59291 6.64219 14.55999 49.86509 49.87549 49.88291 49.89076 49.92352 49.94647 49.99630 66.83286 66.85167 66.86272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.760688 0.557223 0.522302 0.313838 -0.691574 0.336687 -0.883933 0.510261 0.324009 0.488627 -0.726448 0.441029 -0.655347 0.327211 0.326964 -0.751382 0.338052 0.437149 -0.718031 0.388307 0.317961 0.891976 -0.457090 -0.423146 -0.453958 -0.00000 -7.56497572e-01 7.22566713e-01 9.42432283e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9228 1.8366 2.3954 3.5789 -59.0470 -60.4971 -70.3445 -1.9090 -5.3123 -15.8074 4.2492 2.7991 -7.0483 -1.9090 -5.3123 -15.8074 16.6309 -54.9512 -3.7328 -17.9512 33.8708 -23.3981 -7.2584 -7.0873 35.9315 -34.7359 -1242.1120 -1179.9886 -557.4829 -76.4999 -152.2671 2.6314 -196.1411 58.0189 -39.1747 -428.3178 -304.0658 -266.5423 8.5435 -64.5812 -26.0560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0713835 7.505E-9 1.776E-5 -1.0103893,2.1020874,-1.0916981,-3.0851456,-9.9603808,-8.0359184 C01 [X(B1F3H14O7)] -0.1233163 1.1093931 0.8582598 -0.000018150 0.000006745 -0.000010079 -0.000012927 0.000035657 -0.000009416 0.000000069 -0.000007857 -0.000001115 -0.000005944 0.000008766 0.000009812 -0.000026772 0.000031413 0.000010996 0.000018742 -0.000001547 0.000003773 -0.000005923 -0.000005951 0.000005081 0.000004751 -0.000022245 0.000006191 0.000013052 0.000013357 0.000025639 -0.000040879 0.000013052 -0.000000027 -0.000001483 0.000015969 0.000024688 0.000011931 -0.000009867 0.000013421 0.000017616 -0.000004677 -0.000014705 -0.000017381 0.000007360 0.000007406 0.000016309 -0.000017187 -0.000010943 -0.000041089 -0.000006563 0.000003448 -0.000026475 -0.000014823 -0.000022211 0.000040470 -0.000003551 -0.000017837 -0.000029973 -0.000025895 -0.000018215 0.000008119 0.000000676 -0.000010767 0.000000474 -0.000021374 -0.000015121 0.000038707 -0.000008060 -0.000022527 0.000028629 0.000011962 0.000012306 0.000002649 -0.000014316 0.000016153 0.000025477 0.000018957 0.000014050 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5695,1.7465,.853;1.4651,1.7045,.3542;-.0125,2.4754,.4387;2.6932,1.7282,-1.295;3.3736,-1.0657,.0099;2.493,-1.4748,-.0744;-.7476,-.3758,.3594;.0756,.859,.6872;3.894,-1.4374,-.7137;-1.0672,-.8505,1.161;2.8238,1.5742,-.3501;3.0696,.619,-.2716;-1.657,-1.6298,2.6134;-.994,-2.259,2.9267;-2.4243,-2.1731,2.3904;-1.0391,3.4239,-.2578;-1.4283,4.0437,.3725;-1.7458,2.763,-.4589;-2.723,1.3215,-.6743;-2.0864,.6587,-.33;-2.825,1.1069,-1.61;-.2454,-1.2683,-.665;-1.2607,-2.1227,-1.1598;.2794,-.4941,-1.7218;.8062,-2.1083,-.1521; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF159 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5695,1.7465,.853;1.4651,1.7045,.3542;-.0125,2.4754,.4387;2.6932,1.7282,-1.295;3.3736,-1.0657,.0099;2.493,-1.4748,-.0744;-.7476,-.3758,.3594;.0756,.859,.6872;3.894,-1.4374,-.7137;-1.0672,-.8505,1.161;2.8238,1.5742,-.3501;3.0696,.619,-.2716;-1.657,-1.6298,2.6134;-.994,-2.259,2.9267;-2.4243,-2.1731,2.3904;-1.0391,3.4239,-.2578;-1.4283,4.0437,.3725;-1.7458,2.763,-.4589;-2.723,1.3215,-.6743;-2.0864,.6587,-.33;-2.825,1.1069,-1.61;-.2454,-1.2683,-.665;-1.2607,-2.1227,-1.1598;.2794,-.4941,-1.7218;.8062,-2.1083,-.1521; Optimization 7H2O-BF3/ CONF159 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF159/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 1 1 1 2 3 4 5 5 5 7 7 7 10 11 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.026 1.0207 1.0291 1.5359 1.5616 0.9662 0.9746 0.9657 1.7349 1.5199 0.985 1.4485 1.7505 0.9894 0.9663 0.9663 0.9658 0.9884 1.7548 0.9814 0.9654 1.4162 1.4113 1.4404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.2427 107.7745 106.0691 105.0927 103.6089 110.2828 113.0659 117.7362 113.0268 108.3759 105.3818 105.3708 109.1337 109.0483 104.6837 111.327 98.8948 105.8876 98.6555 111.1245 104.9773 111.7343 108.6924 111.1362 109.6315 107.2156 108.367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 7 5 16 1 1 1 7 5 16 2 3 8 10 12 18 2 3 8 10 12 18 11 16 7 13 11 19 11 16 7 13 11 19 22 20 5 23 7 5 22 20 5 23 7 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.6459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7968 183.8818 181.9851 175.1528 167.1326 182.8103 180.6494 183.9268 181.532 175.8953 176.0567 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 22 22 8 8 8 10 10 10 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 14 15 23 24 25 23 24 25 20 21 20 21 127.6038 -9.138 -116.6279 106.6304 -36.7068 -148.9425 78.4992 -33.7364 -130.2253 119.8785 115.577 5.6808 36.7718 -77.1597 149.0535 35.122 -87.435 158.2609 50.0164 -64.2877 -161.9003 -40.7895 78.383 63.3137 -175.5755 -56.403 -5.295 -113.2604 -118.2315 133.8032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00041 0.00064 0.00120 0.00221 0.00445 0.00494 0.00574 0.00697 0.00897 0.00981 0.01054 0.01096 0.01122 0.01175 0.01316 0.01389 0.01582 0.01657 0.01799 0.01857 0.02075 0.02169 0.02287 0.02593 0.02607 0.02818 0.02891 0.03191 0.03395 0.03658 0.04113 0.04398 0.05575 0.06019 0.06324 0.06540 0.07351 0.07439 0.08286 0.08594 0.09094 0.09712 0.12380 0.13510 0.15985 0.17668 0.18928 0.21268 0.25367 0.27412 0.34875 0.35082 0.35358 0.36714 0.38626 0.42518 0.44847 0.45191 0.45791 0.47515 0.52280 0.52339 0.52466 0.52505 0.52537 0.52593 1.10909 2.00313 Angle between quadratic step and forces= 83.19 degrees. 1 2 3 0.00558892 0.00004749 0.00000000 0.00004738 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.93893 1.92883 1.94465 2.90247 2.95100 1.82584 1.84180 1.82494 3.27842 2.87211 1.86134 2.73719 3.30801 1.86977 1.82606 1.82597 1.82516 1.86772 3.31602 1.85458 1.82431 2.67623 2.66697 2.72189 1.90665 1.88102 1.85126 1.83421 1.80832 1.92480 1.97337 2.05488 1.97269 1.89152 1.83926 1.83907 1.90474 1.90325 1.82708 1.94302 1.72604 1.84809 1.72186 1.93949 1.83220 1.95013 1.89704 1.93969 1.91343 1.87127 1.89136 3.11796 2.99842 3.20934 3.17624 3.05699 2.91701 3.19064 3.15293 3.21013 3.16833 3.06995 3.07277 2.22711 -0.15949 -2.03554 1.86105 -0.64065 -2.59954 1.37007 -0.58881 -2.27286 2.09227 2.01720 0.09915 0.64179 -1.34669 2.60147 0.61299 -1.52603 2.76217 0.87295 -1.12203 -2.82569 -0.71191 1.36804 1.10503 -3.06437 -0.98442 -0.09242 -1.97677 -2.06353 2.33531 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00007 0.00005 -0.00001 0.00002 0.00001 0.00002 -0.00007 0.00004 0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00011 -0.00000 -0.00012 -0.00001 -0.00005 0.00004 0.00004 -0.00002 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00004 0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00003 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00017 0.00010 0.00044 0.00000 -0.00000 -0.00002 -0.00103 -0.00051 0.00007 0.00010 -0.00055 0.00010 0.00005 0.00003 -0.00001 -0.00014 0.00124 0.00002 0.00001 -0.00011 -0.00012 -0.00000 0.00004 0.00029 -0.00022 0.00018 0.00091 0.00106 -0.00015 -0.00123 -0.00029 -0.00037 0.00078 -0.00009 -0.00141 -0.00117 -0.00006 0.00015 0.00031 -0.00020 -0.00189 0.00066 -0.00010 -0.00011 0.00006 -0.00009 0.00005 0.00005 0.00005 -0.00004 -0.00020 0.00080 -0.00109 0.00043 0.00187 0.00044 0.00011 0.00063 -0.00314 0.00020 -0.00189 -0.00060 0.00110 -0.00070 0.00100 0.00206 0.00192 0.00207 0.00193 -0.00219 -0.00211 -0.00235 -0.00227 -0.00120 -0.00122 -0.00006 -0.00008 0.02068 0.02257 0.01706 0.01895 -0.00168 -0.00165 -0.00161 0.00027 0.00030 0.00034 0.00130 0.00183 0.00105 0.00159 0.00000 -0.00013 0.00017 0.00010 0.00044 0.00000 -0.00000 -0.00002 -0.00103 -0.00051 0.00007 0.00010 -0.00055 0.00010 0.00005 0.00003 -0.00001 -0.00014 0.00124 0.00002 0.00001 -0.00011 -0.00012 -0.00000 0.00004 0.00029 -0.00022 0.00018 0.00091 0.00106 -0.00015 -0.00123 -0.00029 -0.00037 0.00078 -0.00009 -0.00141 -0.00117 -0.00006 0.00015 0.00031 -0.00020 -0.00189 0.00066 -0.00009 -0.00011 0.00006 -0.00009 0.00005 0.00005 0.00005 -0.00004 -0.00020 0.00080 -0.00109 0.00043 0.00187 0.00044 0.00011 0.00063 -0.00314 0.00020 -0.00189 -0.00060 0.00110 -0.00070 0.00100 0.00206 0.00192 0.00207 0.00193 -0.00219 -0.00211 -0.00235 -0.00227 -0.00120 -0.00122 -0.00006 -0.00008 0.02068 0.02257 0.01706 0.01895 -0.00168 -0.00165 -0.00161 0.00027 0.00030 0.00034 0.00130 0.00183 0.00105 0.00159 1.93893 1.92869 1.94483 2.90256 2.95144 1.82584 1.84179 1.82492 3.27739 2.87160 1.86141 2.73728 3.30745 1.86987 1.82611 1.82600 1.82515 1.86757 3.31726 1.85460 1.82432 2.67611 2.66685 2.72189 1.90668 1.88131 1.85103 1.83439 1.80923 1.92586 1.97322 2.05365 1.97240 1.89115 1.84003 1.83897 1.90333 1.90208 1.82702 1.94318 1.72635 1.84789 1.71997 1.94015 1.83210 1.95003 1.89710 1.93960 1.91348 1.87131 1.89141 3.11791 2.99822 3.21015 3.17515 3.05742 2.91888 3.19108 3.15303 3.21076 3.16520 3.07015 3.07088 2.22651 -0.15838 -2.03624 1.86205 -0.63860 -2.59762 1.37214 -0.58688 -2.27505 2.09017 2.01485 0.09688 0.64059 -1.34791 2.60141 0.61291 -1.50535 2.78475 0.89001 -1.10308 -2.82737 -0.71356 1.36643 1.10531 -3.06407 -0.98407 -0.09112 -1.97493 -2.06248 2.33689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000027 0.029441 0.005588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.439125e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 789.3594047751 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0240970799 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.026037 0.000000 1.020690 1.668789 0.000000 3.020611 2.056267 3.299160 0.000000 4.059800 3.381513 4.918219 3.157732 0.000000 3.864821 3.368721 4.705878 3.433499 0.974636 0.000000 2.546075 3.037046 2.945514 4.359152 4.193090 3.449262 0.000000 1.029066 1.660234 1.637760 3.396442 3.878106 3.445380 1.519857 0.000000 4.862497 4.112329 5.647897 3.435226 0.965715 1.540349 4.880797 4.670733 0.000000 3.085150 3.686720 3.563146 5.179012 4.592652 3.819901 0.984981 2.110259 5.335972 0.000000 2.561084 1.535919 3.078823 0.966192 2.720440 3.079272 4.130463 3.023242 3.216720 4.827332 0.000000 2.964195 2.035739 3.667451 1.555414 1.734865 2.180680 3.994816 3.152889 2.259185 4.617937 0.989439 0.000000 4.410788 5.095966 4.928086 6.743497 5.692393 4.946836 2.734950 3.592515 6.474552 1.750522 6.255028 5.976684 0.000000 4.773769 5.326813 5.437713 6.878648 5.385917 4.667067 3.193519 3.985206 6.149818 2.259862 6.325125 5.918215 0.966312 0.000000 5.166156 5.857408 5.588763 7.415515 6.364637 5.544632 3.188501 4.282999 7.077916 2.258773 7.006787 6.713022 0.966262 1.529961 0.000000 2.575931 3.098718 1.561603 4.228598 6.300808 6.042132 3.860583 2.952033 6.940872 4.503872 4.283945 4.974871 5.845100 6.514552 6.344937 0.000000 3.082149 3.720802 2.113884 5.012855 7.021102 6.784614 4.471677 3.536000 7.716827 4.970483 4.970056 5.689901 6.104270 6.814504 6.611535 0.965833 0.000000 2.848741 3.477313 1.973001 4.634055 6.409911 6.006218 3.393843 2.873402 7.036722 4.017714 4.723011 5.274492 5.361235 6.103144 5.739631 0.988353 1.559587 0.000000 3.654328 4.329542 3.149133 5.466788 6.582967 5.948639 2.802093 3.146439 7.169203 3.290527 5.562062 5.848958 4.544752 5.364403 4.657601 2.725713 3.191001 1.754761 0.000000 3.104299 3.764968 2.862217 4.991903 5.735883 5.058471 1.826981 2.397755 6.348644 2.353611 4.994875 5.156481 3.752953 4.506946 3.941244 2.957839 3.519235 2.135574 0.981404 0.000000 4.242451 4.756083 3.738977 5.561991 6.765136 6.107770 3.223761 3.708423 7.240270 3.820961 5.806484 6.064337 5.166243 5.938327 5.188594 3.222853 3.808644 2.287399 0.965385 1.544288 0.000000 3.472390 3.578018 3.909947 4.243954 3.687010 2.809033 1.448456 2.541082 4.143132 2.045570 4.195163 3.834877 3.587621 3.800342 3.860237 4.776287 5.540136 4.306369 3.584056 2.685987 3.631632 0.000000 4.729889 4.936573 5.025514 5.520953 4.895144 3.960858 2.371255 3.753402 5.219119 2.653706 5.568332 5.201703 3.825809 4.097487 3.736319 5.623901 6.356163 4.959489 3.773135 3.017682 3.616644 1.416198 0.000000 3.425518 3.247977 3.683847 3.308610 3.591621 2.928475 2.323807 2.770536 3.869261 3.201787 3.554365 3.335788 4.881959 5.132829 5.199935 4.385513 5.281471 4.037927 3.661713 2.977073 3.494721 1.411300 2.310925 0.000000 3.990710 3.902317 4.693596 4.425579 2.775802 1.803571 2.382698 3.169105 3.209356 2.610749 4.203711 3.546234 3.734170 3.569660 4.111464 5.832859 6.566262 5.507855 4.948888 4.006847 5.064456 1.440362 2.299503 2.312463 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5627,1.6066,1.151;.2336,2.1288,.769;-1.4267,1.9632,.741;1.3314,3.0606,-.6989;3.3641,.906,.3952;2.8583,.1073,.1584;-.4712,-.785,.2827;-.4791,.6308,.8353;4.04,.9879,-.2897;-.5193,-1.4738,.9852;1.4755,2.8576,.2346;2.2007,2.1845,.2477;-.6596,-2.6602,2.2647;.2225,-2.8751,2.5955;-.99,-3.4882,1.8921;-2.7674,2.3071,.0178;-3.4651,2.5158,.6521;-2.9838,1.4105,-.3373;-2.9969,-.2767,-.8193;-2.1199,-.5383,-.4648;-2.9153,-.3655,-1.7771;.491,-1.0989,-.7535;.1386,-2.2763,-1.4572;.5592,-.0123,-1.6515;1.8026,-1.3111,-.1973; 0.6102603 0.5791736 0.4102902 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.41D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071383522729 -860.071383523 1 8.572608355426e+02 -3.619334735628e+03 1.112654790981e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.51D+01 9.81D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.86D+00 1.63D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.42D-02 2.34D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.63D-05 9.41D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.93D-07 3.70D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.39D-10 1.63D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.05D-13 4.11D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.30D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.469 -0.341 95.749 1.576 -0.599 87.777 89.233 -0.306 89.741 1.533 -0.376 83.833 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4149.300S Tue Apr 25 07:53:54 2023 -24.64172 -24.63629 -24.63410 -19.17262 -19.14094 -19.13561 -19.13529 -19.13254 -19.12743 -19.11859 -6.85009 -1.19174 -1.14924 -1.14610 -1.07735 -1.03007 -1.02866 -1.02480 -1.01362 -1.01298 -0.99905 -0.57651 -0.57218 -0.56895 -0.54524 -0.54227 -0.54157 -0.54114 -0.53271 -0.52019 -0.49573 -0.49041 -0.44607 -0.42738 -0.42384 -0.41841 -0.41298 -0.40702 -0.40387 -0.39742 -0.39163 -0.38252 -0.37916 -0.36491 -0.35960 -0.34153 -0.33419 -0.33376 -0.32928 -0.32683 -0.32298 -0.00670 0.01587 0.01983 0.03007 0.06117 0.06863 0.08071 0.09303 0.09901 0.11115 0.12198 0.12403 0.13530 0.14299 0.14518 0.14740 0.14849 0.16019 0.16519 0.17248 0.17613 0.18386 0.18752 0.19515 0.20076 0.20646 0.21201 0.22150 0.22286 0.23403 0.23800 0.24840 0.25463 0.25543 0.26065 0.26539 0.27121 0.27503 0.28437 0.28639 0.29064 0.29474 0.29998 0.30728 0.31161 0.31809 0.32737 0.33282 0.34470 0.34711 0.35721 0.37056 0.37623 0.39449 0.40648 0.41249 0.41646 0.44436 0.48703 0.49265 0.49814 0.50321 0.51334 0.51595 0.53037 0.53425 0.53956 0.54538 0.56833 0.58067 0.58759 0.59638 0.61492 0.62574 0.64253 0.66669 0.68814 0.69759 0.72465 0.77517 0.92975 0.94193 0.95000 0.96194 0.96845 0.97571 0.97900 0.98268 0.99356 0.99857 1.01134 1.01717 1.03142 1.04788 1.05453 1.07268 1.08574 1.10260 1.11351 1.11827 1.13002 1.16141 1.19373 1.19985 1.22794 1.24459 1.26162 1.27983 1.29691 1.30589 1.31493 1.32782 1.33829 1.34666 1.35418 1.36811 1.36872 1.37628 1.38459 1.39003 1.39852 1.40991 1.41730 1.42834 1.44296 1.46085 1.47482 1.48837 1.50385 1.51081 1.52432 1.53259 1.55960 1.57299 1.59183 1.60441 1.62117 1.62847 1.65123 1.66196 1.66793 1.70066 1.71239 1.73568 1.76402 1.78272 1.82689 1.86849 1.90990 1.94928 1.98500 2.00611 2.01098 2.01984 2.03780 2.05139 2.08984 2.09928 2.14157 2.19755 2.25230 2.26364 2.28030 2.30464 2.32214 2.36686 2.38161 2.39661 2.47158 2.50765 2.56872 2.59653 2.60813 2.61445 2.63822 2.65913 2.70783 2.72835 2.74354 2.75393 2.78253 2.84536 2.86028 2.86418 3.08085 3.08807 3.09659 3.10081 3.10598 3.11332 3.13110 3.14961 3.15445 3.16801 3.17730 3.19788 3.22800 3.27697 3.29195 3.29911 3.30861 3.32040 3.33203 3.33856 3.50910 3.53332 3.67433 3.67928 3.69200 3.71185 3.73726 3.78754 3.80922 3.80968 3.82556 3.84186 3.84989 3.85773 3.87147 3.88234 3.89440 3.89915 3.90956 3.92203 3.93074 3.94708 3.96936 3.97764 4.10395 4.22518 4.24629 4.38513 4.64370 4.66710 4.97019 4.98049 4.99210 4.99973 5.01780 5.08424 5.17272 5.33878 5.36890 5.38700 5.39575 5.39741 5.42202 5.59234 5.62175 5.64096 5.64447 5.65895 5.70148 5.73908 5.77289 6.31803 6.34416 6.35551 6.39342 6.42414 6.45920 6.48565 6.59291 6.64219 14.55999 49.86509 49.87550 49.88291 49.89076 49.92352 49.94647 49.99630 66.83286 66.85167 66.86272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.760688 0.557223 0.522302 0.313839 -0.691574 0.336687 -0.883934 0.510261 0.324009 0.488627 -0.726450 0.441030 -0.655346 0.327210 0.326963 -0.751382 0.338052 0.437149 -0.718032 0.388308 0.317961 0.891975 -0.457089 -0.423146 -0.453958 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.829098 -0.030877 -0.395306 0.028419 -0.001172 0.023819 -0.011763 0.891975 -0.457089 -0.423146 -0.453958 0.00000 -7.56497947e-01 7.22566204e-01 9.42430386e-01 9.54688463e+01 -3.40943442e-01 9.57489771e+01 1.57625840e+00 -5.98708838e-01 8.77769565e+01 -15.0959 -13.2084 -0.0006 -0.0003 0.0003 6.8446 16.0312 24.8707 32.7788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6667 23.8672 31.5260 38.5375 46.6196 53.9471 60.1563 76.9439 90.6003 94.6302 102.7676 154.6697 166.8947 187.1655 221.1540 224.7536 231.0304 239.2169 249.0218 268.9783 284.1176 304.6707 308.1227 337.0086 356.4887 368.3375 378.1033 389.5581 398.4902 480.6974 500.4982 510.2591 519.1481 521.3852 586.3235 654.3066 743.6520 783.4145 815.9551 840.5316 911.7138 927.3855 956.4286 962.4693 987.4686 1021.3711 1250.1018 1341.4240 1596.8502 1602.4519 1605.1755 1625.1720 1628.7352 1724.1226 1740.6487 2519.9809 2600.8895 2797.5448 3317.2289 3327.1041 3379.0591 3486.9018 3629.6803 3776.6990 3815.2784 3820.8735 3825.3725 3826.4263 3854.5367 5.3572 5.0749 5.5985 5.3495 5.1720 10.2422 7.0141 6.0199 3.6987 1.2621 5.5854 6.3300 6.4634 7.0480 5.9043 1.1073 5.1016 1.1892 4.4545 1.2072 4.9398 3.4825 1.3505 1.1747 3.1332 1.2694 1.4220 2.6627 1.2574 1.0929 5.4845 2.2923 3.1016 2.9498 1.0916 1.0511 9.1262 1.0588 1.0726 1.0601 7.4688 1.2377 1.1256 1.0628 3.1785 6.5598 1.2129 1.0947 1.0811 1.0795 1.0751 1.0712 1.0696 1.0353 1.0441 1.1254 1.1117 1.0334 1.0660 1.0662 1.0700 1.0632 1.0584 1.0460 1.0662 1.0666 1.0702 1.0676 1.0818 0.0003 0.0017 0.0033 0.0047 0.0066 0.0176 0.0150 0.0210 0.0179 0.0067 0.0348 0.0892 0.1061 0.1455 0.1701 0.0330 0.1604 0.0401 0.1628 0.0515 0.2349 0.1905 0.0755 0.0786 0.2346 0.1015 0.1198 0.2381 0.1176 0.1488 0.8095 0.3516 0.4925 0.4725 0.2211 0.2651 2.9736 0.3829 0.4208 0.4413 3.6578 0.6272 0.6067 0.5801 1.8261 4.0319 1.1168 1.1605 1.6242 1.6333 1.6321 1.6669 1.6717 1.8132 1.8639 4.2107 4.4309 4.7653 6.9112 6.9537 7.1982 7.6165 8.2159 8.7905 9.1438 9.1742 9.2266 9.2098 9.4702 1.1027 21.8496 4.3945 5.2763 12.0704 3.9820 12.6224 10.0676 42.0931 78.8296 4.8402 4.8379 25.1129 41.2882 175.1194 134.4857 49.9227 284.3951 27.2745 186.5989 78.9116 218.3606 154.1953 38.7399 48.3456 274.2515 59.9253 40.2850 33.8276 99.7822 14.0175 44.1069 30.5306 90.3132 281.7653 236.1953 16.8909 158.3296 190.9770 396.3388 463.9023 41.8558 230.7510 109.0758 719.9130 665.2026 155.5204 515.7823 126.6782 185.0061 176.0588 57.9301 78.6379 30.6170 78.9746 3586.1775 3629.5097 931.3479 1273.7285 1378.0807 1277.5035 792.3272 553.7108 57.6260 137.3038 161.9665 172.7387 120.6092 182.1910 -0.02 0.05 -0.08 0.01 0.04 -0.02 0.01 0.04 -0.15 0.15 0.03 0.08 -0.05 -0.09 0.19 -0.04 -0.07 0.09 0.03 0.03 -0.01 0.00 0.04 -0.05 0.06 -0.09 0.29 0.07 0.04 -0.00 0.07 0.01 0.08 0.04 -0.03 0.12 0.13 0.04 0.01 0.15 0.08 -0.01 0.16 0.03 0.02 0.03 -0.01 -0.23 0.04 0.12 -0.26 -0.01 -0.06 -0.08 -0.12 -0.15 0.26 -0.05 -0.10 0.12 -0.36 -0.39 0.26 -0.01 0.03 -0.05 -0.08 0.08 -0.09 0.01 0.07 -0.00 -0.01 -0.05 -0.09 -0.03 -0.00 0.03 -0.02 -0.00 0.05 -0.02 -0.01 0.01 0.01 -0.00 0.07 -0.07 -0.07 0.07 -0.06 -0.05 0.01 -0.00 -0.01 0.06 -0.02 -0.00 0.04 -0.02 -0.06 0.12 0.07 0.00 0.08 -0.01 -0.02 0.07 -0.02 -0.04 0.07 0.28 0.04 0.14 0.34 0.21 0.08 0.40 -0.02 0.19 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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) 0 1-A -860.0713835 5.639E-9 1.778E-5 0.1834205 0.2054534 -859.8659301 -859.8649859 -859.9421882 -1.0103897,2.1020838,-1.0916941,-3.0851465,-9.9603832,-8.0359142 C01 [X(B1F3H14O7)] -0.1233171 1.1093927 0.858258 -1.5184405 0.0294108 0.0670345 0.0389748 -1.378376 0.0486603 0.0779236 0.0449006 -0.7627684 1.4390978 -0.0885202 -0.4826867 -0.0765687 0.3568596 0.0542193 -0.5159393 0.0655844 0.6355468 0.8670085 -0.5421992 0.2763838 -0.5661571 0.948767 -0.26964 0.298143 -0.2769852 0.5285118 0.4177063 0.0231581 -0.0034927 0.0219887 0.3920584 -0.063078 -0.0123844 -0.0143201 0.3214541 -0.9529775 0.0564452 -0.0076123 0.0438124 -1.0595738 0.1628273 -0.023393 0.1642532 -0.7030336 0.78978 0.0865867 0.0236779 0.106834 0.4014708 -0.0347612 -0.0124289 -0.0580283 0.378092 -1.2395823 -0.0151344 0.1483797 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5695,1.7465,.853;1.4651,1.7045,.3542;-.0125,2.4754,.4387;2.6932,1.7282,-1.295;3.3736,-1.0657,.0099;2.493,-1.4748,-.0744;-.7476,-.3758,.3594;.0756,.859,.6872;3.894,-1.4374,-.7137;-1.0672,-.8505,1.161;2.8238,1.5742,-.3501;3.0696,.619,-.2716;-1.657,-1.6298,2.6134;-.994,-2.259,2.9267;-2.4243,-2.1731,2.3904;-1.0391,3.4239,-.2578;-1.4283,4.0437,.3725;-1.7458,2.763,-.4589;-2.723,1.3215,-.6743;-2.0864,.6587,-.33;-2.825,1.1069,-1.61;-.2454,-1.2683,-.665;-1.2607,-2.1227,-1.1598;.2794,-.4941,-1.7218;.8062,-2.1083,-.1521; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5695,1.7465,.853;1.4651,1.7045,.3542;-.0125,2.4754,.4387;2.6932,1.7282,-1.295;3.3736,-1.0657,.0099;2.493,-1.4748,-.0744;-.7476,-.3758,.3594;.0756,.859,.6872;3.894,-1.4374,-.7137;-1.0672,-.8505,1.161;2.8238,1.5742,-.3501;3.0696,.619,-.2716;-1.657,-1.6298,2.6134;-.994,-2.259,2.9267;-2.4243,-2.1731,2.3904;-1.0391,3.4239,-.2578;-1.4283,4.0437,.3725;-1.7458,2.763,-.4589;-2.723,1.3215,-.6743;-2.0864,.6587,-.33;-2.825,1.1069,-1.61;-.2454,-1.2683,-.665;-1.2607,-2.1227,-1.1598;.2794,-.4941,-1.7218;.8062,-2.1083,-.1521; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF159 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 789.3594047751 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0240970799 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026037 0.000000 1.020690 1.668789 0.000000 3.020611 2.056267 3.299160 0.000000 4.059800 3.381513 4.918219 3.157732 0.000000 3.864821 3.368721 4.705878 3.433499 0.974636 0.000000 2.546075 3.037046 2.945514 4.359152 4.193090 3.449262 0.000000 1.029066 1.660234 1.637760 3.396442 3.878106 3.445380 1.519857 0.000000 4.862497 4.112329 5.647897 3.435226 0.965715 1.540349 4.880797 4.670733 0.000000 3.085150 3.686720 3.563146 5.179012 4.592652 3.819901 0.984981 2.110259 5.335972 0.000000 2.561084 1.535919 3.078823 0.966192 2.720440 3.079272 4.130463 3.023242 3.216720 4.827332 0.000000 2.964195 2.035739 3.667451 1.555414 1.734865 2.180680 3.994816 3.152889 2.259185 4.617937 0.989439 0.000000 4.410788 5.095966 4.928086 6.743497 5.692393 4.946836 2.734950 3.592515 6.474552 1.750522 6.255028 5.976684 0.000000 4.773769 5.326813 5.437713 6.878648 5.385917 4.667067 3.193519 3.985206 6.149818 2.259862 6.325125 5.918215 0.966312 0.000000 5.166156 5.857408 5.588763 7.415515 6.364637 5.544632 3.188501 4.282999 7.077916 2.258773 7.006787 6.713022 0.966262 1.529961 0.000000 2.575931 3.098718 1.561603 4.228598 6.300808 6.042132 3.860583 2.952033 6.940872 4.503872 4.283945 4.974871 5.845100 6.514552 6.344937 0.000000 3.082149 3.720802 2.113884 5.012855 7.021102 6.784614 4.471677 3.536000 7.716827 4.970483 4.970056 5.689901 6.104270 6.814504 6.611535 0.965833 0.000000 2.848741 3.477313 1.973001 4.634055 6.409911 6.006218 3.393843 2.873402 7.036722 4.017714 4.723011 5.274492 5.361235 6.103144 5.739631 0.988353 1.559587 0.000000 3.654328 4.329542 3.149133 5.466788 6.582967 5.948639 2.802093 3.146439 7.169203 3.290527 5.562062 5.848958 4.544752 5.364403 4.657601 2.725713 3.191001 1.754761 0.000000 3.104299 3.764968 2.862217 4.991903 5.735883 5.058471 1.826981 2.397755 6.348644 2.353611 4.994875 5.156481 3.752953 4.506946 3.941244 2.957839 3.519235 2.135574 0.981404 0.000000 4.242451 4.756083 3.738977 5.561991 6.765136 6.107770 3.223761 3.708423 7.240270 3.820961 5.806484 6.064337 5.166243 5.938327 5.188594 3.222853 3.808644 2.287399 0.965385 1.544288 0.000000 3.472390 3.578018 3.909947 4.243954 3.687010 2.809033 1.448456 2.541082 4.143132 2.045570 4.195163 3.834877 3.587621 3.800342 3.860237 4.776287 5.540136 4.306369 3.584056 2.685987 3.631632 0.000000 4.729889 4.936573 5.025514 5.520953 4.895144 3.960858 2.371255 3.753402 5.219119 2.653706 5.568332 5.201703 3.825809 4.097487 3.736319 5.623901 6.356163 4.959489 3.773135 3.017682 3.616644 1.416198 0.000000 3.425518 3.247977 3.683847 3.308610 3.591621 2.928475 2.323807 2.770536 3.869261 3.201787 3.554365 3.335788 4.881959 5.132829 5.199935 4.385513 5.281471 4.037927 3.661713 2.977073 3.494721 1.411300 2.310925 0.000000 3.990710 3.902317 4.693596 4.425579 2.775802 1.803571 2.382698 3.169105 3.209356 2.610749 4.203711 3.546234 3.734170 3.569660 4.111464 5.832859 6.566262 5.507855 4.948888 4.006847 5.064456 1.440362 2.299503 2.312463 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5627,1.6066,1.151;.2336,2.1288,.769;-1.4267,1.9632,.741;1.3314,3.0606,-.6989;3.3641,.906,.3952;2.8583,.1073,.1584;-.4712,-.785,.2827;-.4791,.6308,.8353;4.04,.9879,-.2897;-.5193,-1.4738,.9852;1.4755,2.8576,.2346;2.2007,2.1845,.2477;-.6596,-2.6602,2.2647;.2225,-2.8751,2.5955;-.99,-3.4882,1.8921;-2.7674,2.3071,.0178;-3.4651,2.5158,.6521;-2.9838,1.4105,-.3373;-2.9969,-.2767,-.8193;-2.1199,-.5383,-.4648;-2.9153,-.3655,-1.7771;.491,-1.0989,-.7535;.1386,-2.2763,-1.4572;.5592,-.0123,-1.6515;1.8026,-1.3111,-.1973; 0.6102603 0.5791736 0.4102902 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.41D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071383522745 -860.071383523 1 8.572608556721e+02 -3.619334746333e+03 1.112654781557e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT73S Tue Apr 25 07:54:03 2023 -24.64172 -24.63629 -24.63411 -19.17262 -19.14094 -19.13561 -19.13530 -19.13254 -19.12743 -19.11859 -6.85009 -1.19174 -1.14924 -1.14610 -1.07735 -1.03007 -1.02866 -1.02480 -1.01362 -1.01298 -0.99905 -0.57651 -0.57218 -0.56895 -0.54524 -0.54227 -0.54157 -0.54114 -0.53271 -0.52019 -0.49573 -0.49041 -0.44607 -0.42738 -0.42384 -0.41841 -0.41298 -0.40702 -0.40387 -0.39742 -0.39163 -0.38252 -0.37916 -0.36491 -0.35960 -0.34153 -0.33419 -0.33376 -0.32928 -0.32683 -0.32298 -0.00670 0.01587 0.01983 0.03007 0.06117 0.06863 0.08071 0.09303 0.09901 0.11115 0.12198 0.12403 0.13530 0.14299 0.14518 0.14740 0.14849 0.16019 0.16519 0.17248 0.17613 0.18386 0.18752 0.19515 0.20076 0.20646 0.21201 0.22150 0.22286 0.23403 0.23800 0.24840 0.25463 0.25543 0.26065 0.26539 0.27121 0.27503 0.28437 0.28639 0.29064 0.29474 0.29998 0.30728 0.31161 0.31809 0.32737 0.33282 0.34470 0.34711 0.35721 0.37056 0.37623 0.39449 0.40648 0.41249 0.41646 0.44436 0.48703 0.49265 0.49814 0.50321 0.51334 0.51595 0.53037 0.53425 0.53956 0.54538 0.56833 0.58067 0.58759 0.59638 0.61492 0.62574 0.64253 0.66669 0.68814 0.69759 0.72465 0.77517 0.92975 0.94193 0.95000 0.96194 0.96845 0.97571 0.97900 0.98268 0.99356 0.99857 1.01134 1.01717 1.03142 1.04788 1.05453 1.07268 1.08574 1.10260 1.11351 1.11827 1.13002 1.16141 1.19373 1.19985 1.22794 1.24459 1.26162 1.27983 1.29691 1.30589 1.31493 1.32782 1.33829 1.34666 1.35418 1.36811 1.36872 1.37628 1.38459 1.39003 1.39852 1.40991 1.41730 1.42834 1.44296 1.46085 1.47482 1.48837 1.50385 1.51081 1.52432 1.53259 1.55960 1.57299 1.59183 1.60441 1.62117 1.62847 1.65123 1.66196 1.66793 1.70066 1.71239 1.73568 1.76402 1.78272 1.82689 1.86849 1.90990 1.94928 1.98500 2.00611 2.01098 2.01984 2.03780 2.05139 2.08984 2.09928 2.14157 2.19755 2.25230 2.26364 2.28030 2.30464 2.32214 2.36686 2.38161 2.39661 2.47158 2.50765 2.56872 2.59653 2.60813 2.61445 2.63822 2.65913 2.70783 2.72835 2.74354 2.75393 2.78253 2.84536 2.86028 2.86418 3.08085 3.08807 3.09659 3.10081 3.10598 3.11332 3.13110 3.14961 3.15445 3.16801 3.17731 3.19789 3.22800 3.27697 3.29195 3.29911 3.30861 3.32040 3.33203 3.33856 3.50910 3.53332 3.67433 3.67928 3.69200 3.71185 3.73726 3.78754 3.80922 3.80968 3.82556 3.84186 3.84989 3.85773 3.87147 3.88234 3.89440 3.89915 3.90956 3.92203 3.93074 3.94708 3.96936 3.97764 4.10395 4.22518 4.24629 4.38513 4.64370 4.66710 4.97019 4.98049 4.99210 4.99973 5.01780 5.08424 5.17272 5.33878 5.36890 5.38700 5.39575 5.39741 5.42202 5.59234 5.62175 5.64096 5.64447 5.65895 5.70148 5.73908 5.77289 6.31803 6.34416 6.35551 6.39342 6.42414 6.45920 6.48565 6.59291 6.64219 14.55999 49.86509 49.87549 49.88291 49.89076 49.92352 49.94647 49.99630 66.83286 66.85167 66.86272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.760688 0.557223 0.522302 0.313838 -0.691574 0.336687 -0.883933 0.510261 0.324009 0.488627 -0.726448 0.441029 -0.655347 0.327211 0.326964 -0.751383 0.338052 0.437149 -0.718031 0.388307 0.317961 0.891977 -0.457090 -0.423146 -0.453958 -0.00000 -1.9228 1.8366 2.3954 3.5789 -59.0470 -60.4971 -70.3445 -1.9090 -5.3123 -15.8074 4.2492 2.7991 -7.0483 -1.9090 -5.3123 -15.8074 16.6309 -54.9512 -3.7328 -17.9512 33.8707 -23.3981 -7.2584 -7.0873 35.9315 -34.7359 -1242.1120 -1179.9884 -557.4828 -76.4999 -152.2671 2.6314 -196.1412 58.0189 -39.1747 -428.3178 -304.0658 -266.5423 8.5435 -64.5812 -26.0560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF159 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0713835 RMSD=8.566e-09 Dipole=-0.1233157,1.1093932,0.858261 Quadrupole=-1.0103881,2.1020892,-1.0917011,-3.0851453,-9.9603815,-8.0359193 PG=C01 [X(B1F3H14O7)] 0 0.5695108032 1.7464633442 0.8530296717 0 1.4651175975 1.7044822799 0.3541535653 0 -0.0125197385 2.4753939516 0.4386512658 0 2.6931637096 1.7281814239 -1.2949593886 0 3.3736104585 -1.0656744058 0.0098898542 0 2.4930404662 -1.4748191456 -0.0744457912 0 -0.747552421 -0.37583278 0.3593686071 0 0.0756479106 0.8590072985 0.6872025373 0 3.8939600534 -1.4374234735 -0.7137431158 0 -1.0672275591 -0.8505299936 1.1610280366 0 2.8238258938 1.5741986026 -0.3501083299 0 3.0696154477 0.6189969647 -0.2715795766 0 -1.6570009103 -1.6297641587 2.6133672186 0 -0.9939996487 -2.2590419602 2.9267310326 0 -2.4242816071 -2.1730989139 2.3903658673 0 -1.0390927884 3.4239337648 -0.2577850618 0 -1.4283406813 4.0436980236 0.3724624939 0 -1.7458400128 2.7629546431 -0.4589237282 0 -2.7230255318 1.3214568569 -0.6742845823 0 -2.0863824345 0.6586524126 -0.3300044023 0 -2.8250319211 1.1068689158 -1.6099742598 0 -0.2454328345 -1.268312552 -0.665024122 0 -1.2607072563 -2.1227349751 -1.1597938844 0 0.2794050834 -0.4940777701 -1.7218462376 0 0.8061813552 -2.1083386613 -0.1520846334 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5695,1.7465,.853;1.4651,1.7045,.3542;-.0125,2.4754,.4387;2.6932,1.7282,-1.295;3.3736,-1.0657,.0099;2.493,-1.4748,-.0744;-.7476,-.3758,.3594;.0756,.859,.6872;3.894,-1.4374,-.7137;-1.0672,-.8505,1.161;2.8238,1.5742,-.3501;3.0696,.619,-.2716;-1.657,-1.6298,2.6134;-.994,-2.259,2.9267;-2.4243,-2.1731,2.3904;-1.0391,3.4239,-.2578;-1.4283,4.0437,.3725;-1.7458,2.763,-.4589;-2.723,1.3215,-.6743;-2.0864,.6587,-.33;-2.825,1.1069,-1.61;-.2454,-1.2683,-.665;-1.2607,-2.1227,-1.1598;.2794,-.4941,-1.7218;.8062,-2.1083,-.1521; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF159 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 789.3594047751 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0240970799 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026037 0.000000 1.020690 1.668789 0.000000 3.020611 2.056267 3.299160 0.000000 4.059800 3.381513 4.918219 3.157732 0.000000 3.864821 3.368721 4.705878 3.433499 0.974636 0.000000 2.546075 3.037046 2.945514 4.359152 4.193090 3.449262 0.000000 1.029066 1.660234 1.637760 3.396442 3.878106 3.445380 1.519857 0.000000 4.862497 4.112329 5.647897 3.435226 0.965715 1.540349 4.880797 4.670733 0.000000 3.085150 3.686720 3.563146 5.179012 4.592652 3.819901 0.984981 2.110259 5.335972 0.000000 2.561084 1.535919 3.078823 0.966192 2.720440 3.079272 4.130463 3.023242 3.216720 4.827332 0.000000 2.964195 2.035739 3.667451 1.555414 1.734865 2.180680 3.994816 3.152889 2.259185 4.617937 0.989439 0.000000 4.410788 5.095966 4.928086 6.743497 5.692393 4.946836 2.734950 3.592515 6.474552 1.750522 6.255028 5.976684 0.000000 4.773769 5.326813 5.437713 6.878648 5.385917 4.667067 3.193519 3.985206 6.149818 2.259862 6.325125 5.918215 0.966312 0.000000 5.166156 5.857408 5.588763 7.415515 6.364637 5.544632 3.188501 4.282999 7.077916 2.258773 7.006787 6.713022 0.966262 1.529961 0.000000 2.575931 3.098718 1.561603 4.228598 6.300808 6.042132 3.860583 2.952033 6.940872 4.503872 4.283945 4.974871 5.845100 6.514552 6.344937 0.000000 3.082149 3.720802 2.113884 5.012855 7.021102 6.784614 4.471677 3.536000 7.716827 4.970483 4.970056 5.689901 6.104270 6.814504 6.611535 0.965833 0.000000 2.848741 3.477313 1.973001 4.634055 6.409911 6.006218 3.393843 2.873402 7.036722 4.017714 4.723011 5.274492 5.361235 6.103144 5.739631 0.988353 1.559587 0.000000 3.654328 4.329542 3.149133 5.466788 6.582967 5.948639 2.802093 3.146439 7.169203 3.290527 5.562062 5.848958 4.544752 5.364403 4.657601 2.725713 3.191001 1.754761 0.000000 3.104299 3.764968 2.862217 4.991903 5.735883 5.058471 1.826981 2.397755 6.348644 2.353611 4.994875 5.156481 3.752953 4.506946 3.941244 2.957839 3.519235 2.135574 0.981404 0.000000 4.242451 4.756083 3.738977 5.561991 6.765136 6.107770 3.223761 3.708423 7.240270 3.820961 5.806484 6.064337 5.166243 5.938327 5.188594 3.222853 3.808644 2.287399 0.965385 1.544288 0.000000 3.472390 3.578018 3.909947 4.243954 3.687010 2.809033 1.448456 2.541082 4.143132 2.045570 4.195163 3.834877 3.587621 3.800342 3.860237 4.776287 5.540136 4.306369 3.584056 2.685987 3.631632 0.000000 4.729889 4.936573 5.025514 5.520953 4.895144 3.960858 2.371255 3.753402 5.219119 2.653706 5.568332 5.201703 3.825809 4.097487 3.736319 5.623901 6.356163 4.959489 3.773135 3.017682 3.616644 1.416198 0.000000 3.425518 3.247977 3.683847 3.308610 3.591621 2.928475 2.323807 2.770536 3.869261 3.201787 3.554365 3.335788 4.881959 5.132829 5.199935 4.385513 5.281471 4.037927 3.661713 2.977073 3.494721 1.411300 2.310925 0.000000 3.990710 3.902317 4.693596 4.425579 2.775802 1.803571 2.382698 3.169105 3.209356 2.610749 4.203711 3.546234 3.734170 3.569660 4.111464 5.832859 6.566262 5.507855 4.948888 4.006847 5.064456 1.440362 2.299503 2.312463 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5627,1.6066,1.151;.2336,2.1288,.769;-1.4267,1.9632,.741;1.3314,3.0606,-.6989;3.3641,.906,.3952;2.8583,.1073,.1584;-.4712,-.785,.2827;-.4791,.6308,.8353;4.04,.9879,-.2897;-.5193,-1.4738,.9852;1.4755,2.8576,.2346;2.2007,2.1845,.2477;-.6596,-2.6602,2.2647;.2225,-2.8751,2.5955;-.99,-3.4882,1.8921;-2.7674,2.3071,.0178;-3.4651,2.5158,.6521;-2.9838,1.4105,-.3373;-2.9969,-.2767,-.8193;-2.1199,-.5383,-.4648;-2.9153,-.3655,-1.7771;.491,-1.0989,-.7535;.1386,-2.2763,-1.4572;.5592,-.0123,-1.6515;1.8026,-1.3111,-.1973; 0.6102603 0.5791736 0.4102902 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.41D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071383522745 -860.071383523 1 8.572608556721e+02 -3.619334746333e+03 1.112654781557e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7544 159.89 0.0123 0.000 51 52 0.69814 -859.786413225 2 Singlet-A 7.8671 157.60 0.0396 0.000 48 52 0.14316 50 52 0.63831 50 54 -0.21548 3 Singlet-A 7.9441 156.07 0.0450 0.000 47 52 -0.18790 48 52 0.44212 48 53 -0.20250 49 52 -0.39995 49 53 -0.11445 49 54 -0.11280 50 52 -0.11304 4 Singlet-A 7.9651 155.66 0.1086 0.000 48 52 0.38674 48 53 -0.11798 49 52 0.48323 49 53 0.21241 49 54 0.14984 5 Singlet-A 8.1441 152.24 0.0729 0.000 47 52 0.61169 47 53 0.18536 48 52 0.19142 6 Singlet-A 8.3409 148.65 0.0293 0.000 46 52 0.62450 46 53 0.13044 46 54 -0.10282 47 53 -0.10415 47 54 -0.13981 7 Singlet-A 8.4948 145.95 0.0009 0.000 51 53 0.65721 51 54 -0.21083 8 Singlet-A 8.6033 144.11 0.0038 0.000 51 53 0.19625 51 54 0.63935 9 Singlet-A 8.6471 143.38 0.0234 0.000 49 52 -0.30674 49 53 0.55712 49 54 0.26923 10 Singlet-A 8.6602 143.17 0.0255 0.000 45 52 -0.18401 48 53 0.13375 50 52 0.23145 50 54 0.58781 11 Singlet-A 8.6839 142.77 0.0390 0.000 45 52 0.39991 48 52 -0.22514 48 53 -0.35974 48 54 0.13337 50 53 -0.19205 50 54 0.19093 51 54 0.13095 12 Singlet-A 8.7654 141.45 0.0058 0.000 45 52 0.20723 50 53 0.63904 50 54 0.12584 13 Singlet-A 8.8419 140.22 0.0245 0.000 44 52 0.13737 45 52 -0.14371 46 52 0.14703 46 53 -0.13613 47 52 -0.16232 47 53 0.52374 48 52 -0.12327 49 53 -0.11897 49 54 0.18734 50 53 0.11168 14 Singlet-A 8.8554 140.01 0.0128 0.000 45 52 0.43092 47 52 -0.14028 48 52 0.10942 48 53 0.41768 49 54 0.10419 50 53 -0.10281 51 55 -0.20756 15 Singlet-A 8.8856 139.53 0.0030 0.000 45 52 0.18396 51 55 0.65214 16 Singlet-A 8.9010 139.29 0.0024 0.000 44 52 0.42915 47 53 -0.27102 48 53 -0.11576 49 53 -0.19965 49 54 0.39238 17 Singlet-A 8.9143 139.08 0.0022 0.000 44 52 0.51338 49 53 0.21474 49 54 -0.40033 18 Singlet-A 8.9586 138.40 0.0131 0.000 46 52 0.21707 46 54 0.15241 47 54 0.49943 48 54 0.29256 50 55 0.12898 19 Singlet-A 8.9943 137.85 0.0010 0.000 47 54 -0.30653 48 53 0.21397 48 54 0.57407 20 Singlet-A 9.0690 136.71 0.0082 0.000 47 54 -0.16055 50 55 0.65945 50 56 0.11447 PT3083.400S Tue Apr 25 08:00:35 2023 -24.64172 -24.63629 -24.63411 -19.17262 -19.14094 -19.13561 -19.13530 -19.13254 -19.12743 -19.11859 -6.85009 -1.19174 -1.14924 -1.14610 -1.07735 -1.03007 -1.02866 -1.02480 -1.01362 -1.01298 -0.99905 -0.57651 -0.57218 -0.56895 -0.54524 -0.54227 -0.54157 -0.54114 -0.53271 -0.52019 -0.49573 -0.49041 -0.44607 -0.42738 -0.42384 -0.41841 -0.41298 -0.40702 -0.40387 -0.39742 -0.39163 -0.38252 -0.37916 -0.36491 -0.35960 -0.34153 -0.33419 -0.33376 -0.32928 -0.32683 -0.32298 -0.00670 0.01587 0.01983 0.03007 0.06117 0.06863 0.08071 0.09303 0.09901 0.11115 0.12198 0.12403 0.13530 0.14299 0.14518 0.14740 0.14849 0.16019 0.16519 0.17248 0.17613 0.18386 0.18752 0.19515 0.20076 0.20646 0.21201 0.22150 0.22286 0.23403 0.23800 0.24840 0.25463 0.25543 0.26065 0.26539 0.27121 0.27503 0.28437 0.28639 0.29064 0.29474 0.29998 0.30728 0.31161 0.31809 0.32737 0.33282 0.34470 0.34711 0.35721 0.37056 0.37623 0.39449 0.40648 0.41249 0.41646 0.44436 0.48703 0.49265 0.49814 0.50321 0.51334 0.51595 0.53037 0.53425 0.53956 0.54538 0.56833 0.58067 0.58759 0.59638 0.61492 0.62574 0.64253 0.66669 0.68814 0.69759 0.72465 0.77517 0.92975 0.94193 0.95000 0.96194 0.96845 0.97571 0.97900 0.98268 0.99356 0.99857 1.01134 1.01717 1.03142 1.04788 1.05453 1.07268 1.08574 1.10260 1.11351 1.11827 1.13002 1.16141 1.19373 1.19985 1.22794 1.24459 1.26162 1.27983 1.29691 1.30589 1.31493 1.32782 1.33829 1.34666 1.35418 1.36811 1.36872 1.37628 1.38459 1.39003 1.39852 1.40991 1.41730 1.42834 1.44296 1.46085 1.47482 1.48837 1.50385 1.51081 1.52432 1.53259 1.55960 1.57299 1.59183 1.60441 1.62117 1.62847 1.65123 1.66196 1.66793 1.70066 1.71239 1.73568 1.76402 1.78272 1.82689 1.86849 1.90990 1.94928 1.98500 2.00611 2.01098 2.01984 2.03780 2.05139 2.08984 2.09928 2.14157 2.19755 2.25230 2.26364 2.28030 2.30464 2.32214 2.36686 2.38161 2.39661 2.47158 2.50765 2.56872 2.59653 2.60813 2.61445 2.63822 2.65913 2.70783 2.72835 2.74354 2.75393 2.78253 2.84536 2.86028 2.86418 3.08085 3.08807 3.09659 3.10081 3.10598 3.11332 3.13110 3.14961 3.15445 3.16801 3.17731 3.19789 3.22800 3.27697 3.29195 3.29911 3.30861 3.32040 3.33203 3.33856 3.50910 3.53332 3.67433 3.67928 3.69200 3.71185 3.73726 3.78754 3.80922 3.80968 3.82556 3.84186 3.84989 3.85773 3.87147 3.88234 3.89440 3.89915 3.90956 3.92203 3.93074 3.94708 3.96936 3.97764 4.10395 4.22518 4.24629 4.38513 4.64370 4.66710 4.97019 4.98049 4.99210 4.99973 5.01780 5.08424 5.17272 5.33878 5.36890 5.38700 5.39575 5.39741 5.42202 5.59234 5.62175 5.64096 5.64447 5.65895 5.70148 5.73908 5.77289 6.31803 6.34416 6.35551 6.39342 6.42414 6.45920 6.48565 6.59291 6.64219 14.55999 49.86509 49.87549 49.88291 49.89076 49.92352 49.94647 49.99630 66.83286 66.85167 66.86272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.760688 0.557223 0.522302 0.313838 -0.691574 0.336687 -0.883933 0.510261 0.324009 0.488627 -0.726448 0.441029 -0.655347 0.327211 0.326964 -0.751383 0.338052 0.437149 -0.718031 0.388307 0.317961 0.891977 -0.457090 -0.423146 -0.453958 -0.00000 -1.9228 1.8366 2.3954 3.5789 -59.0470 -60.4971 -70.3445 -1.9090 -5.3123 -15.8074 4.2492 2.7991 -7.0483 -1.9090 -5.3123 -15.8074 16.6309 -54.9512 -3.7328 -17.9512 33.8707 -23.3981 -7.2584 -7.0873 35.9315 -34.7359 -1242.1120 -1179.9884 -557.4828 -76.4999 -152.2671 2.6314 -196.1412 58.0189 -39.1747 -428.3178 -304.0658 -266.5423 8.5435 -64.5812 -26.0560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF159 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0713835 RMSD=8.566e-09 PG=C01 [X(B1F3H14O7)] 0 0.5695108032 1.7464633442 0.8530296717 0 1.4651175975 1.7044822799 0.3541535653 0 -0.0125197385 2.4753939516 0.4386512658 0 2.6931637096 1.7281814239 -1.2949593886 0 3.3736104585 -1.0656744058 0.0098898542 0 2.4930404662 -1.4748191456 -0.0744457912 0 -0.747552421 -0.37583278 0.3593686071 0 0.0756479106 0.8590072985 0.6872025373 0 3.8939600534 -1.4374234735 -0.7137431158 0 -1.0672275591 -0.8505299936 1.1610280366 0 2.8238258938 1.5741986026 -0.3501083299 0 3.0696154477 0.6189969647 -0.2715795766 0 -1.6570009103 -1.6297641587 2.6133672186 0 -0.9939996487 -2.2590419602 2.9267310326 0 -2.4242816071 -2.1730989139 2.3903658673 0 -1.0390927884 3.4239337648 -0.2577850618 0 -1.4283406813 4.0436980236 0.3724624939 0 -1.7458400128 2.7629546431 -0.4589237282 0 -2.7230255318 1.3214568569 -0.6742845823 0 -2.0863824345 0.6586524126 -0.3300044023 0 -2.8250319211 1.1068689158 -1.6099742598 0 -0.2454328345 -1.268312552 -0.665024122 0 -1.2607072563 -2.1227349751 -1.1597938844 0 0.2794050834 -0.4940777701 -1.7218462376 0 0.8061813552 -2.1083386613 -0.1520846334 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5695,1.7465,.853;1.4651,1.7045,.3542;-.0125,2.4754,.4387;2.6932,1.7282,-1.295;3.3736,-1.0657,.0099;2.493,-1.4748,-.0744;-.7476,-.3758,.3594;.0756,.859,.6872;3.894,-1.4374,-.7137;-1.0672,-.8505,1.161;2.8238,1.5742,-.3501;3.0696,.619,-.2716;-1.657,-1.6298,2.6134;-.994,-2.259,2.9267;-2.4243,-2.1731,2.3904;-1.0391,3.4239,-.2578;-1.4283,4.0437,.3725;-1.7458,2.763,-.4589;-2.723,1.3215,-.6743;-2.0864,.6587,-.33;-2.825,1.1069,-1.61;-.2454,-1.2683,-.665;-1.2607,-2.1227,-1.1598;.2794,-.4941,-1.7218;.8062,-2.1083,-.1521; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF159 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 789.3594047751 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0240970799 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026037 0.000000 1.020690 1.668789 0.000000 3.020611 2.056267 3.299160 0.000000 4.059800 3.381513 4.918219 3.157732 0.000000 3.864821 3.368721 4.705878 3.433499 0.974636 0.000000 2.546075 3.037046 2.945514 4.359152 4.193090 3.449262 0.000000 1.029066 1.660234 1.637760 3.396442 3.878106 3.445380 1.519857 0.000000 4.862497 4.112329 5.647897 3.435226 0.965715 1.540349 4.880797 4.670733 0.000000 3.085150 3.686720 3.563146 5.179012 4.592652 3.819901 0.984981 2.110259 5.335972 0.000000 2.561084 1.535919 3.078823 0.966192 2.720440 3.079272 4.130463 3.023242 3.216720 4.827332 0.000000 2.964195 2.035739 3.667451 1.555414 1.734865 2.180680 3.994816 3.152889 2.259185 4.617937 0.989439 0.000000 4.410788 5.095966 4.928086 6.743497 5.692393 4.946836 2.734950 3.592515 6.474552 1.750522 6.255028 5.976684 0.000000 4.773769 5.326813 5.437713 6.878648 5.385917 4.667067 3.193519 3.985206 6.149818 2.259862 6.325125 5.918215 0.966312 0.000000 5.166156 5.857408 5.588763 7.415515 6.364637 5.544632 3.188501 4.282999 7.077916 2.258773 7.006787 6.713022 0.966262 1.529961 0.000000 2.575931 3.098718 1.561603 4.228598 6.300808 6.042132 3.860583 2.952033 6.940872 4.503872 4.283945 4.974871 5.845100 6.514552 6.344937 0.000000 3.082149 3.720802 2.113884 5.012855 7.021102 6.784614 4.471677 3.536000 7.716827 4.970483 4.970056 5.689901 6.104270 6.814504 6.611535 0.965833 0.000000 2.848741 3.477313 1.973001 4.634055 6.409911 6.006218 3.393843 2.873402 7.036722 4.017714 4.723011 5.274492 5.361235 6.103144 5.739631 0.988353 1.559587 0.000000 3.654328 4.329542 3.149133 5.466788 6.582967 5.948639 2.802093 3.146439 7.169203 3.290527 5.562062 5.848958 4.544752 5.364403 4.657601 2.725713 3.191001 1.754761 0.000000 3.104299 3.764968 2.862217 4.991903 5.735883 5.058471 1.826981 2.397755 6.348644 2.353611 4.994875 5.156481 3.752953 4.506946 3.941244 2.957839 3.519235 2.135574 0.981404 0.000000 4.242451 4.756083 3.738977 5.561991 6.765136 6.107770 3.223761 3.708423 7.240270 3.820961 5.806484 6.064337 5.166243 5.938327 5.188594 3.222853 3.808644 2.287399 0.965385 1.544288 0.000000 3.472390 3.578018 3.909947 4.243954 3.687010 2.809033 1.448456 2.541082 4.143132 2.045570 4.195163 3.834877 3.587621 3.800342 3.860237 4.776287 5.540136 4.306369 3.584056 2.685987 3.631632 0.000000 4.729889 4.936573 5.025514 5.520953 4.895144 3.960858 2.371255 3.753402 5.219119 2.653706 5.568332 5.201703 3.825809 4.097487 3.736319 5.623901 6.356163 4.959489 3.773135 3.017682 3.616644 1.416198 0.000000 3.425518 3.247977 3.683847 3.308610 3.591621 2.928475 2.323807 2.770536 3.869261 3.201787 3.554365 3.335788 4.881959 5.132829 5.199935 4.385513 5.281471 4.037927 3.661713 2.977073 3.494721 1.411300 2.310925 0.000000 3.990710 3.902317 4.693596 4.425579 2.775802 1.803571 2.382698 3.169105 3.209356 2.610749 4.203711 3.546234 3.734170 3.569660 4.111464 5.832859 6.566262 5.507855 4.948888 4.006847 5.064456 1.440362 2.299503 2.312463 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5627,1.6066,1.151;.2336,2.1288,.769;-1.4267,1.9632,.741;1.3314,3.0606,-.6989;3.3641,.906,.3952;2.8583,.1073,.1584;-.4712,-.785,.2827;-.4791,.6308,.8353;4.04,.9879,-.2897;-.5193,-1.4738,.9852;1.4755,2.8576,.2346;2.2007,2.1845,.2477;-.6596,-2.6602,2.2647;.2225,-2.8751,2.5955;-.99,-3.4882,1.8921;-2.7674,2.3071,.0178;-3.4651,2.5158,.6521;-2.9838,1.4105,-.3373;-2.9969,-.2767,-.8193;-2.1199,-.5383,-.4648;-2.9153,-.3655,-1.7771;.491,-1.0989,-.7535;.1386,-2.2763,-1.4572;.5592,-.0123,-1.6515;1.8026,-1.3111,-.1973; 0.6102603 0.5791736 0.4102902 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 3.34D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076716800954 -860.111575520709 -0.034858719755 -860.111733330435 -0.000157809726 -860.111890013592 -0.000156683157 -860.111898844254 -0.000008830663 -860.111899778853 -0.000000934599 -860.111899817351 -0.000000038498 -860.111899829123 -0.000000011772 -860.111899829134 -0.000000000011 -860.111899829166 -0.000000000033 -860.111899829 10 8.571454881782e+02 -3.619577568999e+03 1.112972455409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1398.100S Tue Apr 25 08:03:31 2023 -24.63991 -24.63429 -24.63235 -19.17208 -19.14058 -19.13534 -19.13504 -19.13217 -19.12729 -19.11664 -6.83992 -1.18801 -1.14632 -1.14310 -1.07628 -1.02888 -1.02754 -1.02366 -1.01241 -1.01161 -0.99695 -0.57508 -0.57032 -0.56664 -0.54362 -0.54099 -0.54035 -0.53981 -0.53146 -0.51758 -0.49286 -0.48747 -0.44515 -0.42698 -0.42353 -0.41779 -0.41203 -0.40697 -0.40332 -0.39705 -0.39162 -0.38183 -0.37831 -0.36412 -0.35869 -0.34170 -0.33426 -0.33381 -0.32944 -0.32700 -0.32240 -0.00716 0.01521 0.01926 0.02937 0.05892 0.06662 0.07815 0.09092 0.09632 0.10886 0.12037 0.12263 0.13297 0.14104 0.14259 0.14467 0.14719 0.15838 0.16171 0.17074 0.17306 0.18163 0.18541 0.19052 0.19782 0.20372 0.20927 0.21612 0.21787 0.22730 0.23079 0.24194 0.24352 0.25141 0.25223 0.25756 0.26472 0.26660 0.27330 0.27763 0.28093 0.28529 0.29091 0.30118 0.30181 0.30702 0.31352 0.31846 0.33445 0.33647 0.34543 0.35798 0.36960 0.38143 0.39077 0.40030 0.41097 0.42400 0.43685 0.44633 0.45859 0.46074 0.48124 0.49043 0.49181 0.50003 0.50855 0.51400 0.52192 0.53711 0.53874 0.54675 0.54883 0.56322 0.57307 0.58934 0.59351 0.60586 0.61580 0.63707 0.64408 0.65457 0.66052 0.66747 0.67091 0.68931 0.69389 0.70979 0.71933 0.72502 0.73008 0.74064 0.74384 0.75798 0.78058 0.79509 0.79674 0.80559 0.82178 0.82760 0.83324 0.83670 0.84741 0.86195 0.87356 0.88279 0.89780 0.90602 0.91403 0.93036 0.93781 0.94629 0.95072 0.97151 0.97342 0.97869 0.98768 1.00076 1.00583 1.01433 1.02653 1.03057 1.03463 1.04820 1.05732 1.05860 1.07208 1.08333 1.08919 1.09734 1.10009 1.11385 1.12507 1.12948 1.13505 1.14429 1.16075 1.16660 1.17275 1.17900 1.19329 1.20371 1.20562 1.21864 1.22818 1.24113 1.25513 1.25778 1.27611 1.27778 1.28818 1.29496 1.30243 1.31443 1.32229 1.33261 1.33582 1.34619 1.35484 1.35956 1.37290 1.38020 1.39425 1.40373 1.41762 1.43317 1.44759 1.45260 1.45730 1.46673 1.47763 1.49281 1.49767 1.50967 1.52184 1.52480 1.54065 1.55801 1.57075 1.57957 1.59513 1.59864 1.60733 1.62828 1.63538 1.64449 1.65043 1.65506 1.66549 1.68294 1.69409 1.70567 1.72619 1.73016 1.76515 1.78462 1.79782 1.80656 1.84028 1.85652 1.86349 1.89459 1.91996 1.94702 1.95537 1.97606 2.00068 2.04262 2.07802 2.13089 2.13728 2.20266 2.22047 2.23294 2.23911 2.25052 2.29025 2.29983 2.31433 2.37674 2.38289 2.46278 2.54975 2.56894 2.61546 2.68302 2.70800 2.71460 2.71796 2.73385 2.75047 2.75601 2.78692 2.78837 2.80627 2.81926 2.83705 2.86036 2.87615 2.93084 2.95815 2.98224 3.07341 3.12087 3.13466 3.14907 3.15353 3.17269 3.19208 3.20090 3.21086 3.22812 3.24108 3.26639 3.29952 3.30820 3.32218 3.34348 3.34894 3.35337 3.36844 3.37045 3.39508 3.40229 3.43758 3.44585 3.45825 3.46841 3.47816 3.49202 3.49747 3.50438 3.51570 3.54537 3.57781 3.59922 3.62108 3.66290 3.66674 3.71815 3.74981 3.77669 3.80769 3.85001 3.86049 3.93002 3.98308 4.01036 4.02122 4.02201 4.02984 4.03718 4.04730 4.06039 4.10708 4.14740 4.19912 4.20339 4.21447 4.23387 4.24244 4.28610 4.30058 4.30841 4.32778 4.34012 4.36276 4.39618 4.43154 4.57037 4.62048 4.63097 4.64059 4.64730 4.65928 4.66235 4.67305 4.67542 4.69919 4.71655 4.74158 4.75146 4.76574 4.77633 4.78142 4.78596 4.84666 4.84845 4.86045 4.88381 4.90317 4.91427 4.91805 4.93184 4.96327 4.96603 4.99365 5.01794 5.04169 5.04567 5.05312 5.06331 5.07420 5.09309 5.09620 5.11978 5.13526 5.15763 5.16069 5.16963 5.17484 5.20304 5.21098 5.23228 5.27504 5.27897 5.28166 5.29005 5.32711 5.33127 5.35221 5.36455 5.37373 5.39013 5.39580 5.40742 5.41890 5.43871 5.44196 5.45250 5.46244 5.48242 5.51218 5.52361 5.53177 5.53750 5.56177 5.58908 5.59246 5.59369 5.60117 5.61384 5.64183 5.65869 5.68360 5.70302 5.72110 5.72924 5.75353 5.77117 5.79509 5.82928 5.84298 5.85506 5.90484 5.94632 5.95919 5.97747 6.12383 6.39089 6.44905 6.48810 6.51322 6.51875 6.58007 6.65372 6.65988 6.66130 6.66399 6.68813 6.72292 6.72925 6.74152 6.75641 6.77297 6.82172 6.87495 6.88094 6.92477 6.93962 6.95380 6.96095 6.98092 6.98773 6.99608 7.00102 7.00780 7.02428 7.03324 7.07756 7.08678 7.12069 7.15047 7.16802 7.24168 7.34032 7.36496 7.38673 7.42935 7.43827 7.66894 8.05057 8.06969 14.36750 14.37414 14.38553 14.38901 14.39318 14.39523 14.39865 14.40446 14.40788 14.41717 14.42051 14.42349 14.42912 14.44098 14.44493 14.46153 14.46677 14.50479 14.51835 14.54473 14.62116 14.65235 14.66462 14.67309 14.68043 14.68210 14.71000 14.85720 14.88374 14.98306 15.04257 15.04619 15.06772 15.07166 15.07579 16.01549 19.33578 19.34947 19.36358 19.37776 19.37859 19.40047 19.41315 19.43040 19.45102 19.47171 19.48050 19.55581 19.58061 19.62811 19.63447 49.98276 49.99931 50.01561 50.03318 50.04437 50.06607 50.22126 67.00170 67.06235 67.07705 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -1.028304 0.664163 0.634813 0.283246 -0.750647 0.409006 -1.334195 0.753763 0.299406 0.592223 -0.796950 0.518083 -0.610946 0.293730 0.293287 -0.839385 0.304321 0.525814 -0.855048 0.554583 0.296025 1.270857 -0.547759 -0.472126 -0.457958 -0.00000 -2.0075 2.0741 2.6267 3.9028 -58.4694 -59.7770 -69.7437 -1.7162 -4.9945 -15.3430 4.1940 2.8864 -7.0803 -1.7162 -4.9945 -15.3430 15.1772 -50.0470 -2.6209 -17.8603 33.8215 -21.9256 -7.2096 -6.3335 35.7227 -33.3149 -1233.8094 -1171.6444 -553.6544 -71.9710 -146.7737 1.7421 -188.9954 56.8150 -37.8123 -424.1721 -301.7657 -266.5010 9.3912 -62.4078 -24.8884 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF159 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1118998 RMSD=2.571e-09 Dipole=-0.089365,1.214369,0.9354076 Quadrupole=-0.794747,2.0351064,-1.2403594,-2.9222391,-9.6204948,-7.8935599 PG=C01 [X(B1F3H14O7)] 0 0.5695108032 1.7464633442 0.8530296717 0 1.4651175975 1.7044822799 0.3541535653 0 -0.0125197385 2.4753939516 0.4386512658 0 2.6931637096 1.7281814239 -1.2949593886 0 3.3736104585 -1.0656744058 0.0098898542 0 2.4930404662 -1.4748191456 -0.0744457912 0 -0.747552421 -0.37583278 0.3593686071 0 0.0756479106 0.8590072985 0.6872025373 0 3.8939600534 -1.4374234735 -0.7137431158 0 -1.0672275591 -0.8505299936 1.1610280366 0 2.8238258938 1.5741986026 -0.3501083299 0 3.0696154477 0.6189969647 -0.2715795766 0 -1.6570009103 -1.6297641587 2.6133672186 0 -0.9939996487 -2.2590419602 2.9267310326 0 -2.4242816071 -2.1730989139 2.3903658673 0 -1.0390927884 3.4239337648 -0.2577850618 0 -1.4283406813 4.0436980236 0.3724624939 0 -1.7458400128 2.7629546431 -0.4589237282 0 -2.7230255318 1.3214568569 -0.6742845823 0 -2.0863824345 0.6586524126 -0.3300044023 0 -2.8250319211 1.1068689158 -1.6099742598 0 -0.2454328345 -1.268312552 -0.665024122 0 -1.2607072563 -2.1227349751 -1.1597938844 0 0.2794050834 -0.4940777701 -1.7218462376 0 0.8061813552 -2.1083386613 -0.1520846334