%chk=/work/lmt09/PHD_Y1/BCHDT/CON_RES/ONIOM_CON_DEBUG/test725_low_level_AM1_UFF %mem=2400mb # nonstd 1/9=11,11=1,14=-1,18=20,19=9,26=1,38=1,52=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 1/9=11,11=1,14=-1,18=20,19=9,38=1,52=2,53=3172/20; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/5=0,17=4,18=4,35=1/1; 5/5=2,7=128,17=30000000,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2032/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=0,8=1,17=4,18=4/1,5; 5/5=2,7=128,17=31000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 6/7=2,8=2,9=2,10=2/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/5=0,17=4,18=4,35=1/1; 5/5=2,7=128,17=30000000,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3173/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=4,18=4,35=1/1; 5/5=2,7=128,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2033/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=4,18=4/1,5; 5/5=2,7=128,17=31000200,23=1,28=2,38=5/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1023/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=4,18=4,35=1/1; 5/5=2,7=128,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(-21); 2/9=110,15=1/2; 99//99; Gaussian Test Job 725 adapted: #p ONIOM(CAS(4,4)/6-31g*:AM1) SCF=(maxcycles=128) Opt=Conical Test NoSymm oniom conical intersection 0 1 C 0 0.262834 0.000000 0.678117 H C 0 -0.262834 0.000000 -0.678117 H C 0 1.907911 -0.015593 -0.678752 H C 0 2.429281 0.015593 0.678752 H H 0 0.188589 0.897878 1.270342 H H 0 0.186299 -0.896462 1.272300 H H 0 -0.499505 -0.919542 -1.172971 H H 0 -0.484547 0.920187 -1.178665 H H 0 1.962369 -0.927134 -1.252478 H H 0 2.678643 -0.891513 1.189143 H C 0 2.764869 1.354419 1.361779 L H 4 H 0 3.070232 1.173192 2.371140 L H 0 3.558323 1.836949 0.830276 L H 0 1.899219 1.983338 1.358491 L C 0 1.979913 1.249697 -1.553656 L H 3 H 0 1.639730 1.019910 -2.541772 L H 0 1.358876 2.011537 -1.130792 L H 0 2.991160 1.596774 -1.596292 L 12 15 --Link1-- %chk=/work/lmt09/PHD_Y1/BCHDT/CON_RES/ONIOM_CON_DEBUG/test725_low_level_AM1_UFF %mem=2400mb # nonstd 1/9=11,11=1,14=-1,18=20,19=9,38=1,52=2,56=1,64=2,115=4/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 1/9=11,11=1,14=-1,18=20,19=9,38=1,52=2,53=3172,64=2,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; 4/17=4,18=4,20=10,22=1,23=128,24=3,112=4/2; 7/7=1,30=1,33=-1,44=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2032,115=4/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=0,8=1,17=4,18=4,112=4/1,5; 5/5=2,7=128,17=31000200,28=2,38=5/10; 8/6=4,10=90,11=11,47=4/1; 11/31=1,39=4,42=1,45=1/1; 10/10=900005,28=2,31=1,48=4/3; 6/7=2,8=2,9=2,10=2/1; 7/7=1,30=1,33=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1022,64=2,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; 4/17=4,18=4,20=10,22=1,23=128,24=3,112=4/2; 7/7=1,30=1,33=-1,44=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015,64=2,115=4/20; 7/9=1,44=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,64=2,115=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3173,64=2,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; 4/16=2,17=4,18=4,20=10,22=1,23=128,24=3,112=4/2; 7/7=1,30=1,33=-1,44=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2033,115=4/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=4,18=4,112=4/1,5; 5/5=2,7=128,17=31000200,23=1,28=2,38=5/10; 8/6=4,10=90,11=11,47=4/1; 11/31=1,39=4,42=1,45=1/1; 10/10=900005,28=2,31=1,48=4/3; 7/7=1,30=1,33=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1023,64=2,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=1/1; 4/16=2,17=4,18=4,20=10,22=1,23=128,24=3,112=4/2; 7/7=1,30=1,33=-1,44=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015,64=2,115=4/20; 7/9=1,44=-1,88=4/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,64=2,115=4/3(-19); 2/9=110,15=1/2; 99//99; Gaussian Test Job 725 adapted: #p ONIOM(CAS(4,4)/6-31g*:UFF) SCF=(maxcycles=128) Opt=Conical Test NoSymm oniom conical intersection 0 1 C 0 0.262834 0.000000 0.678117 H C 0 -0.262834 0.000000 -0.678117 H C 0 1.907911 -0.015593 -0.678752 H C 0 2.429281 0.015593 0.678752 H H 0 0.188589 0.897878 1.270342 H H 0 0.186299 -0.896462 1.272300 H H 0 -0.499505 -0.919542 -1.172971 H H 0 -0.484547 0.920187 -1.178665 H H 0 1.962369 -0.927134 -1.252478 H H 0 2.678643 -0.891513 1.189143 H C 0 2.764869 1.354419 1.361779 L H 4 H 0 3.070232 1.173192 2.371140 L H 0 3.558323 1.836949 0.830276 L H 0 1.899219 1.983338 1.358491 L C 0 1.979913 1.249697 -1.553656 L H 3 H 0 1.639730 1.019910 -2.541772 L H 0 1.358876 2.011537 -1.130792 L H 0 2.991160 1.596774 -1.596292 L 12 15