%nprocshared=64 %mem=880000MB %NoSave %Chk=chk.chk %rwf=/rds/general/ephemeral/tmpdir/pbs.569035.ax4-login/rwf # opt=(calcfc,ts,noeigentest,cartesian) freq gen scrf=(solvent=dichloromethane) pop=always integral=(acc2e=14,grid=ultrafine) m062x Title Card Required 0 1 C 2.31595771 -0.30534336 0.02049916 O 1.90236049 0.50967940 0.93963300 O 1.51063732 -0.84879847 -0.75118659 C 3.77728808 -0.55597136 -0.06437825 H 4.28436859 0.39374636 -0.22795542 H 4.11694258 -0.95934022 0.88846741 H 3.99401273 -1.24798012 -0.86978912 O -0.06398141 -0.31707960 -0.35527590 H 0.91672290 0.52314088 0.80567077 C -1.90311242 -0.18215015 0.51187336 C -1.76537135 0.71392832 -0.49973611 H -2.07108324 0.48760125 -1.50964243 C -2.45794982 -1.47713200 0.27250511 N -2.91502235 -2.51514083 0.10092400 C -1.37742905 2.06410944 -0.22570997 N -1.06501692 3.14713347 -0.01275464 C -1.62646860 0.19714632 1.97857114 H -0.62424620 0.56057928 2.07004105 H -2.31172365 0.95960463 2.28513737 H -1.75122249 -0.66520793 2.59960384 H 0 S 3 1.00 34.061341000 0.60251978000E-02 5.1235746000 0.45021094000E-01 1.1646626000 0.20189726000 S 1 1.00 0.32723041000 1.0000000 S 1 1.00 0.10307241000 1.0000000 P 1 1.00 1.4070000000 1.0000000 P 1 1.00 0.38800000000 1.0000000 P 1 1.00 0.95774129632E-01 1.0000000 D 1 1.00 1.0570000000 1.0000000 **** N 0 S 6 1.00 19730.8006470 0.21887984991E-03 2957.8958745 0.16960708803E-02 673.22133595 0.87954603538E-02 190.68249494 0.35359382605E-01 62.295441898 0.11095789217 22.654161182 0.24982972552 S 2 1.00 8.9791477428 0.40623896148 3.6863002370 0.24338217176 S 1 1.00 0.84660076805 1.0000000 S 1 1.00 0.33647133771 1.0000000 S 1 1.00 0.13647653675 1.0000000 S 1 1.00 0.68441605847E-01 1.0000000 P 4 1.00 49.200380510 0.55552416751E-02 11.346790537 0.38052379723E-01 3.4273972411 0.14953671029 1.1785525134 0.34949305230 P 1 1.00 0.41642204972 1.0000000 P 1 1.00 0.14260826011 1.0000000 D 1 1.00 1.6540000000 1.0000000 D 1 1.00 0.46900000000 1.0000000 D 1 1.00 0.12829642058 1.0000000 F 1 1.00 1.0930000000 1.0000000 **** C 0 S 6 1.00 13575.3496820 0.22245814352E-03 2035.2333680 0.17232738252E-02 463.22562359 0.89255715314E-02 131.20019598 0.35727984502E-01 42.853015891 0.11076259931 15.584185766 0.24295627626 S 2 1.00 6.2067138508 0.41440263448 2.5764896527 0.23744968655 S 1 1.00 0.57696339419 1.0000000 S 1 1.00 0.22972831358 1.0000000 S 1 1.00 0.95164440028E-01 1.0000000 S 1 1.00 0.48475401370E-01 1.0000000 P 4 1.00 34.697232244 0.53333657805E-02 7.9582622826 0.35864109092E-01 2.3780826883 0.14215873329 0.81433208183 0.34270471845 P 1 1.00 0.28887547253 1.0000000 P 1 1.00 0.10056823671 1.0000000 D 1 1.00 1.0970000000 1.0000000 D 1 1.00 0.31800000000 1.0000000 D 1 1.00 0.90985336424E-01 1.0000000 F 1 1.00 0.76100000000 1.0000000 **** O 0 S 6 1.00 27032.3826310 0.21726302465E-03 4052.3871392 0.16838662199E-02 922.32722710 0.87395616265E-02 261.24070989 0.35239968808E-01 85.354641351 0.11153519115 31.035035245 0.25588953961 S 2 1.00 12.260860728 0.39768730901 4.9987076005 0.24627849430 S 1 1.00 1.1703108158 1.0000000 S 1 1.00 0.46474740994 1.0000000 S 1 1.00 0.18504536357 1.0000000 S 1 1.00 0.70288026270E-01 1.0000000 P 4 1.00 63.274954801 0.60685103418E-02 14.627049379 0.41912575824E-01 4.4501223456 0.16153841088 1.5275799647 0.35706951311 P 1 1.00 0.52935117943 1.0000000 P 1 1.00 0.17478421270 1.0000000 P 1 1.00 0.51112745706E-01 1.0000000 D 1 1.00 2.3140000000 1.0000000 D 1 1.00 0.64500000000 1.0000000 D 1 1.00 0.14696477366 1.0000000 F 1 1.00 1.4280000000 1.0000000 ****