MPP nodes nproc ac57 4 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Primary working directories: /jobfs/m03/244004.ac-pbs Secondary working directories: /jobfs/m03/244004.ac-pbs Working directories for file 2: /short/m03/OrganicPeroxides CPU= 1600.000000:1600.000000:1600.000000:1600.000000:1600.000000:1600.000000:1600.0 00000:1600.000000:1600.000000:1600.000000 MHz Using default tuning parameters for linux_unknown MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=sf ***,Organic Peroxy memory,75,m file,1,mpc.ivo-casci.midi.int,new file,2,mpc.ivo-casci.midi.wfn,new punch,mpc.ivo-casci.midi.pun geomtyp=xyz geometry={nosymm;noorient;angstrom; 20 mpc.eom10.midi.log C1 -0.794200 5.793321 0.195007 C2 -1.239766 6.277855 -1.130683 C3 -1.013243 5.468789 -2.351752 C4 -0.332768 4.156963 -2.250162 C5 0.132964 3.655702 -0.937753 C6 -0.087267 4.481298 0.282254 C7 0.846502 4.813604 2.580240 C8 3.484037 6.273535 3.304723 O9 0.305811 3.842725 1.572073 O10 1.557950 5.973338 1.856863 O11 2.069195 6.858929 3.045436 O12 0.812962 4.588255 3.888814 H13 -1.799332 7.338401 -1.205632 H14 -1.385501 5.873845 -3.418541 H15 -0.151696 3.491119 -3.233557 H16 0.681717 2.593279 -0.817790 H17 -0.978854 6.451614 1.181861 H18 3.979469 6.976323 4.169025 H19 3.427689 5.126446 3.716237 H20 4.183672 6.310767 2.305068 } basis={default=midi} {rhf wf,88,1,0 save,2100.2 } !Make fock matrix from calculated orbitals {matrop load,orbitals,orb,2100.2 dens,dmat,orbitals,44 fock,occfock,dmat save,occfock,3001.2,fock } !Make projector onto virtual orbital space sum_virt |virt>F_NF_N-1