%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua/basicity/water/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization basicity/ CONF14 water 1 1 O -1.0450376114 -3.6197679743 -0.6480159145 O -0.7048030660 -3.1375077763 1.9898480536 O -1.6898115873 0.8799329430 1.8350981677 O -1.6683066700 0.1193579806 -4.5607974834 O -3.4175623693 -2.0000746852 -0.7844707190 O 1.5996050379 -0.7124403948 -3.4483263939 O -2.4619245001 2.2574936459 -0.1032812713 O 1.6111983395 -1.9404843650 2.1494238411 O 0.8441056072 0.7123505129 1.7378899695 O -2.1591050045 0.1942547058 -1.8585653379 O 1.4796437032 -4.4463701581 -1.6505176597 O -1.2699328381 2.6822419650 4.3420847641 O -0.5470782248 4.1718158771 -0.5196582811 O 3.5831582194 -0.5048708500 -1.5714238020 O 1.2506351265 2.8329819337 3.3673065252 O 2.0722095039 1.5426612355 -0.4919834411 O 0.0888889127 -1.2056236500 -1.2145876888 O 0.4026871422 2.4744862961 -2.4817222636 O 3.0087536088 -2.7796633987 -0.0131574673 O 1.7444956533 4.0552915014 0.8719797730 O -2.7374635377 -1.3668041772 1.7968574330 H -1.9398090701 -3.2818899393 -0.8230899914 H -0.9338516875 -3.5504651516 0.3269973093 H -4.3451533451 -2.0930580640 -1.0231084370 H -2.1471477824 -0.6501232801 -4.8844117586 H 1.4536942329 0.2248897881 -3.6101815482 H -0.7300411777 -3.8462405132 2.6406643516 H -2.0217970728 1.4660793033 1.0363465568 H 0.1869745446 -2.6924328583 2.0838461759 H -0.6714294187 0.7856448176 1.7526590596 H -2.0790956732 0.2221854342 -2.8372419866 H -3.0624161362 -1.5726554455 0.8917088755 H 0.9912733865 -0.9260870241 -2.7101653551 H -1.7954160382 2.9636283830 -0.2463431088 H -2.3572405984 1.6252318635 -0.8481962616 H 1.4050694257 -0.9955360593 2.0173827565 H 2.1075493489 -2.2206533329 1.3448885610 H 1.1058577234 1.4126289863 2.3809011236 H 1.2402367983 0.9911020259 0.8731700079 H -1.3111776332 -0.2035948895 -1.5631197214 H -3.0918251131 -1.2074351096 -1.2617480634 H 0.5654550961 -4.2292403611 -1.4054480517 H 1.6334160228 -5.3110052630 -1.2583357177 H -1.6148471595 2.0889280308 3.6619969856 H -1.6975910260 3.5248132380 4.1598050749 H -0.7667769854 5.0891344745 -0.7096678863 H 0.2594969509 4.1890227660 0.0543753724 H 2.9832942399 -0.6164697659 -2.3421089240 H 4.4579862452 -0.3432058776 -1.9390389510 H 1.8899981941 2.7696780623 4.0837679291 H 0.3606198542 2.8432310725 3.7905129505 H 2.6992756060 0.8776944093 -0.8417335998 H 1.4896357274 1.7876367776 -1.2427371042 H 0.6315988667 -0.9881281325 -0.4497446572 H -0.2707138677 -2.1048349887 -1.0322387061 H -0.2918465910 1.8102295807 -2.5339917856 H 0.0330766541 3.1604551030 -1.8887267355 H 3.2532475813 -2.0104983413 -0.5582881012 H 2.4585266010 -3.3414749927 -0.5946567681 H 1.5658932181 3.7380455796 1.7752978978 H 2.0798148572 3.2683623995 0.4119275963 H -2.0145618277 -2.0182802699 1.9543313412 H -2.1353192844 -0.0769180652 1.7932704396 H -0.7568028245 -0.1850180186 -4.4898391976 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua/basicity/water/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction basicity/ CONF14 water 1 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua/basicity/water/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction basicity/ CONF14 water 1 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua/basicity/water/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point basicity/ CONF14 water 1 1