#!/bin/sh AMS_JOBNAME=benzene $AMSBIN/ams << EOF Task SinglePoint System Atoms C -1.398802120000 0.000000000000 0.000000000000 C 1.398802120000 0.000000000000 0.000000000000 C -0.699401060000 -1.211398170000 0.000000000000 C -0.699401060000 1.211398170000 0.000000000000 C 0.699401060000 1.211398170000 0.000000000000 C 0.699401060000 -1.211398170000 0.000000000000 H -2.490090980000 0.000000000000 0.000000000000 H -1.245045490000 2.156482040000 0.000000000000 H 1.245045490000 2.156482040000 0.000000000000 H 2.490090980000 0.000000000000 0.000000000000 H 1.245045490000 -2.156482040000 0.000000000000 H -1.245045490000 -2.156482040000 0.000000000000 End End Properties BondOrders true End Engine DFTB Model SCC-DFTB ResourcesDir DFTB.org/mio-1-1 EndEngine EOF AMS_JOBNAME=carotene $AMSBIN/ams << EOF Task SinglePoint System Atoms C -1.67096000 1.41980000 -1.15887000 C -0.38686000 2.25210000 -1.41391000 C -1.74087000 0.49471000 -0.15347000 C -2.78739000 1.72912000 -2.05465000 C 0.64868000 2.05301000 -0.28395000 C 0.23104000 1.84552000 -2.77135000 C -0.70560000 3.76543000 -1.46182000 C -0.54745000 0.11313000 0.69574000 C -3.00351000 -0.21803000 0.26657000 C -3.76926000 0.89738000 -2.51350000 C 0.78914000 0.59489000 0.13981000 C -4.86625000 1.29159000 -3.36539000 C -5.83916000 0.35729000 -3.66241000 C -4.93554000 2.71910000 -3.84917000 C -7.05227000 0.56749000 -4.37867000 C -8.05019000 -0.37384000 -4.49171000 C -9.34557000 -0.15733000 -5.06205000 C -10.30909000 -1.14399000 -4.91514000 C -9.64286000 1.17054000 -5.71730000 C -11.69180000 -1.05048000 -5.21459000 C -12.61955000 -2.01468000 -4.87148000 C -14.02165000 -1.83518000 -4.98190000 C -15.01934000 -2.67078000 -4.50243000 C -16.37196000 -2.20132000 -4.51598000 C -14.71829000 -4.01459000 -3.88235000 C -17.44392000 -2.81539000 -3.90884000 C -18.74098000 -2.23505000 -3.81068000 C -19.81891000 -2.70482000 -3.08600000 C -21.01079000 -1.89278000 -3.01886000 C -19.77834000 -4.00300000 -2.31809000 C -22.11699000 -2.17469000 -2.26831000 C -23.34229000 -1.38813000 -2.11260000 C -24.62364000 -2.22792000 -1.86832000 C -23.37421000 -0.02091000 -2.14864000 C -25.81771000 -1.33236000 -1.46707000 C -24.97031000 -3.02505000 -3.14664000 C -24.41619000 -3.23491000 -0.71197000 C -24.66206000 0.77221000 -2.09033000 C -22.15090000 0.86196000 -2.20093000 C -25.91751000 -0.06612000 -2.31089000 H -2.80910000 2.75370000 -2.43250000 H 1.61418000 2.46808000 -0.61595000 H 0.33480000 2.64516000 0.59383000 H -0.50118000 1.95999000 -3.58430000 H 1.10267000 2.47962000 -3.00160000 H 0.55846000 0.79551000 -2.76878000 H -1.27083000 4.08204000 -0.57268000 H 0.23706000 4.33391000 -1.48690000 H -1.27659000 4.05053000 -2.35573000 H -0.69913000 0.51646000 1.71643000 H -0.54631000 -0.98424000 0.82135000 H -3.05490000 -1.23815000 -0.15105000 H -3.01240000 -0.33500000 1.36235000 H -3.91214000 0.31400000 -0.03789000 H -3.75416000 -0.15646000 -2.22797000 H 1.07957000 -0.02480000 -0.72369000 H 1.58320000 0.48035000 0.89321000 H -5.69282000 -0.64720000 -3.25046000 H -4.00625000 2.99962000 -4.36844000 H -5.76674000 2.88684000 -4.54145000 H -5.05424000 3.41602000 -3.00441000 H -7.22923000 1.55534000 -4.80743000 H -7.87841000 -1.35648000 -4.03966000 H -9.98472000 -2.07170000 -4.43134000 H -8.86494000 1.42343000 -6.45273000 H -10.60514000 1.16993000 -6.23979000 H -9.66280000 1.98327000 -4.97344000 H -12.06891000 -0.12920000 -5.66646000 H -12.24343000 -2.93190000 -4.41065000 H -14.35090000 -0.88585000 -5.41809000 H -16.54169000 -1.22776000 -4.98799000 H -15.37918000 -4.79019000 -4.29660000 H -13.68496000 -4.33124000 -4.05827000 H -14.88466000 -3.99412000 -2.79324000 H -17.27327000 -3.77423000 -3.41639000 H -18.87740000 -1.27545000 -4.32124000 H -20.99304000 -0.98523000 -3.62576000 H -19.85755000 -3.82238000 -1.23433000 H -20.62535000 -4.64779000 -2.59868000 H -18.85754000 -4.56711000 -2.49752000 H -22.10976000 -3.13142000 -1.74142000 H -26.74148000 -1.93003000 -1.53138000 H -25.70276000 -1.04055000 -0.40816000 H -24.12173000 -3.65146000 -3.45913000 H -25.83556000 -3.68339000 -2.96560000 H -25.21348000 -2.35763000 -3.98638000 H -24.03490000 -2.73308000 0.18974000 H -25.38111000 -3.70177000 -0.46026000 H -23.72534000 -4.04703000 -0.97564000 H -24.71649000 1.28228000 -1.10831000 H -24.60164000 1.58888000 -2.83152000 H -21.95198000 1.22417000 -3.22414000 H -22.31941000 1.76042000 -1.58543000 H -21.24680000 0.35543000 -1.84399000 H -26.00957000 -0.32720000 -3.37736000 H -26.81690000 0.51083000 -2.04725000 End End Properties BondOrders true End Engine DFTB Model SCC-DFTB ResourcesDir DFTB.org/mio-1-1 EndEngine EOF for spin in no yes do AMS_JOBNAME=N2.spin=$spin $AMSBIN/ams << EOF Task SinglePoint System Atoms N 0.0 0.0 0.0 N 0.0 0.0 1.098 End End Properties BondOrders true End Engine DFTB Model SCC-DFTB ResourcesDir DFTB.org/mio-1-1 SCC Unrestricted=$spin EndEngine EOF done AMS_JOBNAME=O2 $AMSBIN/ams << EOF Task SinglePoint System Atoms O 0.0 0.0 0.0 O 0.0 0.0 1.208 End End Properties BondOrders true End Engine DFTB Model SCC-DFTB ResourcesDir DFTB.org/mio-1-1 SCC Unrestricted=yes EndEngine EOF