#!/bin/sh AMS_JOBNAME=SOTFilter $AMSBIN/ams << eor Task SinglePoint System Atoms Ir 0.04420 -0.00850 -0.05250 N -0.03840 -0.02260 2.09450 C 1.19280 -0.03830 2.70820 C 1.26670 -0.06050 4.11790 H 2.23540 -0.06690 4.60410 C 0.09850 -0.08170 4.88230 H 0.15460 -0.10000 5.96680 C -1.15030 -0.08660 4.23240 H -2.08120 -0.11360 4.78810 C -1.17170 -0.06000 2.83740 H -2.10440 -0.06910 2.28650 C 2.33160 -0.05220 1.78990 C 2.01060 -0.06450 0.39570 C 3.09340 -0.07380 -0.51520 H 2.88840 -0.08880 -1.58140 C 4.42260 -0.07790 -0.07030 C 4.71950 -0.06800 1.30830 H 5.75200 -0.06940 1.64760 C 3.67310 -0.05370 2.23400 H 3.90660 -0.04300 3.29620 H 5.23270 -0.08580 -0.79660 C 0.28050 0.12200 -2.02430 C 0.41650 1.50790 -2.52520 C 0.60550 1.72820 -3.93050 H 0.72650 2.73720 -4.31530 C 0.63750 0.65370 -4.80680 H 0.78420 0.83230 -5.87040 C 0.48640 -0.68860 -4.33810 H 0.51890 -1.51460 -5.04390 C 0.30700 -0.92910 -2.96920 H 0.20840 -1.95190 -2.61810 C 0.32730 2.53850 -1.55870 N 0.15930 2.07950 -0.21100 C 0.16220 2.99060 0.79600 H 0.07210 2.58960 1.80040 C 0.26440 4.36230 0.58890 C 0.38740 4.85520 -0.76210 H 0.46050 5.92190 -0.95130 C 0.42240 3.94780 -1.80030 H 0.52760 4.29590 -2.82360 H 0.25450 5.03830 1.43730 N -2.08080 -0.05260 -0.33870 C -2.62190 -1.31760 -0.38820 C -4.00890 -1.46660 -0.61030 H -4.44160 -2.45950 -0.65200 C -4.81680 -0.34140 -0.78650 H -5.88260 -0.45700 -0.96200 C -4.23730 0.94110 -0.74160 H -4.82890 1.83860 -0.88430 C -2.86380 1.04010 -0.51650 H -2.35710 1.99710 -0.48110 C -1.65980 -2.40740 -0.20580 C -0.29620 -2.01350 -0.02460 C 0.64840 -3.04760 0.17060 H 1.69450 -2.79030 0.31090 C 0.26950 -4.39840 0.17140 C -1.07890 -4.76580 -0.01610 H -1.36750 -5.81370 -0.01700 C -2.04030 -3.76920 -0.20280 H -3.07920 -4.05800 -0.34770 H 1.02320 -5.17010 0.31590 End End Engine DFTB Model SCC-DFTB ResourcesDir QUASINANO2013.1 Properties Excitations SingleOrbTrans Filter dEMin 0.15 dEMax 1.0 OSMin 0.01 End PrintLowest 200 End TDDFTB Calc singlet Lowest 200 Print evcontribs End End End EndEngine eor AMS_JOBNAME=upto $AMSBIN/ams << eor Task SinglePoint System Atoms Ir 0.04420 -0.00850 -0.05250 N -0.03840 -0.02260 2.09450 C 1.19280 -0.03830 2.70820 C 1.26670 -0.06050 4.11790 H 2.23540 -0.06690 4.60410 C 0.09850 -0.08170 4.88230 H 0.15460 -0.10000 5.96680 C -1.15030 -0.08660 4.23240 H -2.08120 -0.11360 4.78810 C -1.17170 -0.06000 2.83740 H -2.10440 -0.06910 2.28650 C 2.33160 -0.05220 1.78990 C 2.01060 -0.06450 0.39570 C 3.09340 -0.07380 -0.51520 H 2.88840 -0.08880 -1.58140 C 4.42260 -0.07790 -0.07030 C 4.71950 -0.06800 1.30830 H 5.75200 -0.06940 1.64760 C 3.67310 -0.05370 2.23400 H 3.90660 -0.04300 3.29620 H 5.23270 -0.08580 -0.79660 C 0.28050 0.12200 -2.02430 C 0.41650 1.50790 -2.52520 C 0.60550 1.72820 -3.93050 H 0.72650 2.73720 -4.31530 C 0.63750 0.65370 -4.80680 H 0.78420 0.83230 -5.87040 C 0.48640 -0.68860 -4.33810 H 0.51890 -1.51460 -5.04390 C 0.30700 -0.92910 -2.96920 H 0.20840 -1.95190 -2.61810 C 0.32730 2.53850 -1.55870 N 0.15930 2.07950 -0.21100 C 0.16220 2.99060 0.79600 H 0.07210 2.58960 1.80040 C 0.26440 4.36230 0.58890 C 0.38740 4.85520 -0.76210 H 0.46050 5.92190 -0.95130 C 0.42240 3.94780 -1.80030 H 0.52760 4.29590 -2.82360 H 0.25450 5.03830 1.43730 N -2.08080 -0.05260 -0.33870 C -2.62190 -1.31760 -0.38820 C -4.00890 -1.46660 -0.61030 H -4.44160 -2.45950 -0.65200 C -4.81680 -0.34140 -0.78650 H -5.88260 -0.45700 -0.96200 C -4.23730 0.94110 -0.74160 H -4.82890 1.83860 -0.88430 C -2.86380 1.04010 -0.51650 H -2.35710 1.99710 -0.48110 C -1.65980 -2.40740 -0.20580 C -0.29620 -2.01350 -0.02460 C 0.64840 -3.04760 0.17060 H 1.69450 -2.79030 0.31090 C 0.26950 -4.39840 0.17140 C -1.07890 -4.76580 -0.01610 H -1.36750 -5.81370 -0.01700 C -2.04030 -3.76920 -0.20280 H -3.07920 -4.05800 -0.34770 H 1.02320 -5.17010 0.31590 End End Engine DFTB Model SCC-DFTB ResourcesDir QUASINANO2013.1 Properties Excitations SingleOrbTrans printlowest 200 End TDDFTB Calc singlet UpTo 7.0 [eV] Print evcontribs End End End EndEngine eor