1 2memory,500,m; 3 4! assign a permanent file for transfering SCF starting guesses between geometries. 5! note: File should be deleted prior to run of first frame. 6file,2,nebwf.wfu 7 8! if not already done, orient molecule along axes of inertia to get directly comparable geometries. 9orient,mass; 10geometry={ 11 H -1.82462530 -0.02952000 -1.35301710 12 C -1.42312900 -0.05706140 -0.34432250 13 C -0.73890690 1.15991550 0.16518670 14 C -1.32321820 -1.20934510 0.30768940 15 H -0.82907760 1.24189670 1.25460940 16 H -1.09984370 2.08089250 -0.29012430 17 H -0.90308820 -1.25742950 1.30525730 18 H -1.66998320 -2.14583130 -0.11474840 19 O 0.67492190 1.10771760 -0.18795430 20 C 1.32723750 0.03391200 0.32710370 21 C 1.40003090 -1.13711220 -0.29124540 22 H 1.93062190 -1.96142150 0.16827020 23 H 0.96758320 -1.28648700 -1.27066470 24 H 1.74212060 0.18120800 1.32576300 25} 26wf,charge=0 27 28! select basis and functional 29basis=tzvp 30dfunc,pbe0 31 32if (orbital.eq.0) then 33 ! if no previous wf is given (via nebwf.wfu), start SCF from scratch 34 {df-rks; save,2100.2} 35else 36 ! start SCF from last geometry. 37 {df-rks; start,2100.2; save,2100.2} 38end if 39 40! run the IAO basis bonding analysis program and store IBOs to record 2101.2 41{ibba,iboexp=2,bonds=1,deloc=1; orbital,2100.2; save,2101.2} 42! export the orbitals to .xml. Skip virtual orbitals to save space. 43{put,xml,'ibo015.xml'; keepspherical; nosort; skipvirt; orbital,2101.2} 44