molecule { 0 1 B -4.2790975322 -0.7805056121 -0.3270944682 B -4.2577975306 0.8896945089 -0.3270944682 B -4.1685975241 -2.3363057248 -0.5418944837 B -4.1074975198 2.4421946213 -0.5418944837 B -2.8993974322 -3.2428057904 -0.3262944681 B -2.8884974314 -1.6189056728 0.1859055690 B -2.8809974309 0.0367944471 0.3404055802 B -2.8461974284 1.6921945670 0.1859055690 B -2.8154974262 3.3158946846 -0.3262944681 B -1.4724973289 -2.4768057350 0.3411055803 B -1.4637973282 -4.0965058523 -0.3257944680 B -1.4431973267 -0.8088056141 0.6674056039 B -1.4219973252 0.8454945057 0.6674056039 B -1.4177258690 2.5927253448 0.4975549812 B -1.3584973206 4.1326947438 -0.3257944680 B -0.0610972266 -4.7788059017 -0.5405944836 B -0.0423972253 -3.3111057954 0.1865055691 B -0.0211972237 -1.6543056754 0.6674056039 B 0.0212027793 1.6542945643 0.6675056039 B 0.0423027808 3.3111946843 0.1865055691 B 0.0611027822 4.7787947906 -0.5405944836 B 1.3585028762 -4.1326058549 -0.3257944680 B 1.4220028808 -0.8455056168 0.6674056039 B 1.4279530038 -2.6036445994 0.2685110350 B 1.4432028823 0.8087945030 0.6674056039 B 1.4637028838 4.0965947412 -0.3257944680 B 1.4725028844 2.4767946239 0.3411055803 B 2.8155029817 -3.3159057957 -0.3263944681 B 2.8462029839 -1.6922056781 0.1858055690 B 2.8810029865 -0.0369055582 0.3403055802 B 2.8886029870 1.6188945617 0.1858055690 B 2.8994029878 3.2427946794 -0.3263944681 B 4.1075030753 -2.4422057325 -0.5419944837 B 4.1686030797 2.3362946137 -0.5419944837 B 4.2578030862 -0.8897056200 -0.3271944682 B 4.2791030877 0.7804945010 -0.3271944682 } set basis 6-311G** set optking { opt_coordinates = cartesian } set geom_maxiter 500 optimize('b3lyp-d') set { MOLDEN_WRITE True NORMAL_MODES_WRITE True } freq("b3lyp-d")