????? ????? ********************************************************* ????? ????? 4 or 5 Heavy Atoms HF 3-21G ????? Number of molecules in this run: 21 ????? ASA basis set: Huzinaga ????? ASA basis set file used: Huzinaga.txt ????? ***** Number of compact QSM elements : 231 ????? ????? ********************************************************* ????? ????? 1-1'-ethanolamine ????? Number of atoms: 11 ????? Coordinates transformed to AU ????? Promolecular Mulliken Populations DF Borazine 12 42 1 5 4.25400000000 2.75590362729 0.00000000000 0.00000000000 3 7.69672609374 0.209275915739 45.2385931510 1.27698414698 2.79522423754 0.181791615480 2 7 8.01100000000 1.34454041882 2.32881213682 0.00000000000 4 0.395594481254 7.82049755696 25.2398907557 129.369505319 5.81930265482 1.03916290532 1.02692986624 0.125604573665 3 5 4.25400000000 -1.37795171916 2.38668253858 0.00000000000 3 7.69672609374 0.209275915739 45.2385931510 1.27698414698 2.79522423754 0.181791615480 4 7 8.01100000000 -2.68908083764 0.00000000000 0.00000000000 4 0.395594481254 7.82049755696 25.2398907557 129.369505319 5.81930265482 1.03916290532 1.02692986624 0.125604573665 5 7 8.01100000000 1.34454041882 -2.32881213682 0.00000000000 4 0.395594481254 7.82049755696 25.2398907557 129.369505319 5.81930265482 1.03916290532 1.02692986624 0.125604573665 6 5 4.25400000000 -1.37795171916 -2.38668253858 0.00000000000 3 7.69672609374 0.209275915739 45.2385931510 1.27698414698 2.79522423754 0.181791615480 7 1 1.07100000000 -2.50226366024 4.33404781542 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.487047879206 0.529638858934 5.431326185505E-02 8 1 0.664000000000 2.29068181274 3.96757722288 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.301960589909 0.328366201991 3.367320809688E-02 9 1 1.07100000000 5.00452732049 0.00000000000 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.487047879206 0.529638858934 5.431326185505E-02 10 1 0.664000000000 2.29068181274 -3.96757722288 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.301960589909 0.328366201991 3.367320809688E-02 11 1 1.07100000000 -2.50226366024 -4.33404781542 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.487047879206 0.529638858934 5.431326185505E-02 12 1 0.664000000000 -4.58136343651 0.00000000000 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.301960589909 0.328366201991 3.367320809688E-02 243.803865225