GAUSSIAN 7 MOL ORBITALS 90 PRIMITIVES 2 NUCLEI N 1 (CENTRE 1) -9.00826448 0.03273606 -0.00000000 CHARGE = 7.0 N 2 (CENTRE 2) -7.81840374 1.80982237 0.00000000 CHARGE = 7.0 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 CENTRE ASSIGNMENTS 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 CENTRE ASSIGNMENTS 2 2 2 2 2 2 2 2 2 2 TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 TYPE ASSIGNMENTS 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 1 2 3 4 5 TYPE ASSIGNMENTS 6 7 8 9 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 TYPE ASSIGNMENTS 1 1 2 2 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 TYPE ASSIGNMENTS 1 2 3 4 5 6 7 8 9 10 EXPONENTS 9.0460000E+03 1.3570000E+03 3.0930000E+02 8.7730000E+01 2.8560000E+01 EXPONENTS 1.0210000E+01 3.8380000E+00 7.4660000E-01 9.0460000E+03 1.3570000E+03 EXPONENTS 3.0930000E+02 8.7730000E+01 2.8560000E+01 1.0210000E+01 3.8380000E+00 EXPONENTS 7.4660000E-01 2.2480000E-01 1.3550000E+01 2.9170000E+00 7.9730000E-01 EXPONENTS 1.3550000E+01 2.9170000E+00 7.9730000E-01 1.3550000E+01 2.9170000E+00 EXPONENTS 7.9730000E-01 2.1850000E-01 2.1850000E-01 2.1850000E-01 8.1700000E-01 EXPONENTS 8.1700000E-01 8.1700000E-01 8.1700000E-01 8.1700000E-01 8.1700000E-01 EXPONENTS 6.1240000E-02 5.6110000E-02 5.6110000E-02 5.6110000E-02 2.3000000E-01 EXPONENTS 2.3000000E-01 2.3000000E-01 2.3000000E-01 2.3000000E-01 2.3000000E-01 EXPONENTS 9.0460000E+03 1.3570000E+03 3.0930000E+02 8.7730000E+01 2.8560000E+01 EXPONENTS 1.0210000E+01 3.8380000E+00 7.4660000E-01 9.0460000E+03 1.3570000E+03 EXPONENTS 3.0930000E+02 8.7730000E+01 2.8560000E+01 1.0210000E+01 3.8380000E+00 EXPONENTS 7.4660000E-01 2.2480000E-01 1.3550000E+01 2.9170000E+00 7.9730000E-01 EXPONENTS 1.3550000E+01 2.9170000E+00 7.9730000E-01 1.3550000E+01 2.9170000E+00 EXPONENTS 7.9730000E-01 2.1850000E-01 2.1850000E-01 2.1850000E-01 8.1700000E-01 EXPONENTS 8.1700000E-01 8.1700000E-01 8.1700000E-01 8.1700000E-01 8.1700000E-01 EXPONENTS 6.1240000E-02 5.6110000E-02 5.6110000E-02 5.6110000E-02 2.3000000E-01 EXPONENTS 2.3000000E-01 2.3000000E-01 2.3000000E-01 2.3000000E-01 2.3000000E-01 MO 1 OCC NO = 2.00000000 ORB. ENERGY = -15.70933938 3.27497229E-01 6.07729364E-01 1.01952468E+00 1.49223562E+00 1.73683520E+00 1.29222351E+00 3.84824153E-01 6.25504498E-03 -3.37884071E-04 -6.43036567E-04 -1.05218134E-03 -1.67509827E-03 -1.98423178E-03 -2.14968383E-03 -7.95372162E-04 1.04984348E-03 -4.03548910E-04 1.98397425E-03 1.58270737E-03 7.35023461E-04 2.96311439E-03 2.36381244E-03 1.09777564E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.39120173E-04 -3.57131868E-04 0.00000000E+00 -1.60409919E-05 2.40753611E-04 -2.24712620E-04 6.23312429E-04 0.00000000E+00 0.00000000E+00 4.96775522E-06 -5.57203741E-06 -8.32197509E-06 0.00000000E+00 7.69338798E-06 -1.15467357E-04 1.07773969E-04 -2.98945625E-04 0.00000000E+00 0.00000000E+00 3.27497229E-01 6.07729364E-01 1.01952468E+00 1.49223562E+00 1.73683520E+00 1.29222351E+00 3.84824153E-01 6.25504498E-03 -3.37884071E-04 -6.43036567E-04 -1.05218134E-03 -1.67509827E-03 -1.98423178E-03 -2.14968383E-03 -7.95372162E-04 1.04984348E-03 -4.03548910E-04 -1.98397425E-03 -1.58270737E-03 -7.35023461E-04 -2.96311439E-03 -2.36381244E-03 -1.09777564E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.39120173E-04 3.57131868E-04 0.00000000E+00 -1.60409919E-05 2.40753611E-04 -2.24712620E-04 6.23312429E-04 0.00000000E+00 0.00000000E+00 4.96775522E-06 5.57203741E-06 8.32197509E-06 0.00000000E+00 7.69338798E-06 -1.15467357E-04 1.07773969E-04 -2.98945625E-04 0.00000000E+00 0.00000000E+00 MO 2 OCC NO = 2.00000000 ORB. ENERGY = -15.70651347 -3.27968846E-01 -6.08604533E-01 -1.02099286E+00 -1.49438454E+00 -1.73933635E+00 -1.29408439E+00 -3.85378325E-01 -6.26405264E-03 5.95710860E-04 1.13371389E-03 1.85506185E-03 2.95330355E-03 3.49832537E-03 3.79002773E-03 1.40229113E-03 -1.85094006E-03 6.17728807E-03 -2.31675463E-03 -1.84818157E-03 -8.58312051E-04 -3.46013009E-03 -2.76030469E-03 -1.28191018E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.59460771E-03 2.38158588E-03 0.00000000E+00 4.69470328E-05 -7.04611521E-04 6.57664488E-04 -1.82424312E-03 0.00000000E+00 0.00000000E+00 8.06718679E-04 4.34559401E-05 6.49025166E-05 0.00000000E+00 -1.44674983E-05 2.17137598E-04 -2.02670100E-04 5.62170440E-04 0.00000000E+00 0.00000000E+00 3.27968846E-01 6.08604533E-01 1.02099286E+00 1.49438454E+00 1.73933635E+00 1.29408439E+00 3.85378325E-01 6.26405264E-03 -5.95710860E-04 -1.13371389E-03 -1.85506185E-03 -2.95330355E-03 -3.49832537E-03 -3.79002773E-03 -1.40229113E-03 1.85094006E-03 -6.17728807E-03 -2.31675463E-03 -1.84818157E-03 -8.58312051E-04 -3.46013009E-03 -2.76030469E-03 -1.28191018E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.59460771E-03 2.38158588E-03 0.00000000E+00 -4.69470328E-05 7.04611521E-04 -6.57664488E-04 1.82424312E-03 0.00000000E+00 0.00000000E+00 -8.06718679E-04 4.34559401E-05 6.49025166E-05 0.00000000E+00 1.44674983E-05 -2.17137598E-04 2.02670100E-04 -5.62170440E-04 0.00000000E+00 0.00000000E+00 MO 3 OCC NO = 2.00000000 ORB. ENERGY = -1.45443510 -4.01073364E-03 -7.44262971E-03 -1.24857299E-02 -1.82748405E-02 -2.12703582E-02 -1.58253684E-02 -4.71279462E-03 -7.66031499E-05 -6.65473653E-02 -1.26648140E-01 -2.07230532E-01 -3.29916044E-01 -3.90800894E-01 -4.23387212E-01 -1.56651131E-01 2.06770084E-01 4.83517492E-02 2.53587351E-01 2.02298277E-01 9.39491291E-02 3.78738954E-01 3.02137458E-01 1.40315338E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.04356505E-03 7.53268860E-03 0.00000000E+00 -1.14847930E-03 1.72371223E-02 -1.60886430E-02 4.46270047E-02 0.00000000E+00 0.00000000E+00 -3.17194935E-04 -1.43152044E-04 -2.13801103E-04 0.00000000E+00 -2.24246544E-05 3.36563758E-04 -3.14139104E-04 8.71365428E-04 0.00000000E+00 0.00000000E+00 -4.01073364E-03 -7.44262971E-03 -1.24857299E-02 -1.82748405E-02 -2.12703582E-02 -1.58253684E-02 -4.71279462E-03 -7.66031499E-05 -6.65473653E-02 -1.26648140E-01 -2.07230532E-01 -3.29916044E-01 -3.90800894E-01 -4.23387212E-01 -1.56651131E-01 2.06770084E-01 4.83517492E-02 -2.53587351E-01 -2.02298277E-01 -9.39491291E-02 -3.78738954E-01 -3.02137458E-01 -1.40315338E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.04356505E-03 -7.53268860E-03 0.00000000E+00 -1.14847930E-03 1.72371223E-02 -1.60886430E-02 4.46270047E-02 0.00000000E+00 0.00000000E+00 -3.17194935E-04 1.43152044E-04 2.13801103E-04 0.00000000E+00 -2.24246544E-05 3.36563758E-04 -3.14139104E-04 8.71365428E-04 0.00000000E+00 0.00000000E+00 MO 4 OCC NO = 2.00000000 ORB. ENERGY = -0.79223502 2.88694543E-04 5.35724079E-04 8.98728866E-04 1.31543184E-03 1.53105065E-03 1.13911765E-03 3.39229231E-04 5.51393171E-06 -6.57204113E-02 -1.25074341E-01 -2.04655372E-01 -3.25816327E-01 -3.85944588E-01 -4.18125971E-01 -1.54704498E-01 2.04200646E-01 1.38258875E-01 -2.53500760E-01 -2.02229199E-01 -9.39170486E-02 -3.78609627E-01 -3.02034288E-01 -1.40267425E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.57725670E-04 5.34272098E-04 0.00000000E+00 4.54395070E-04 -6.81985596E-03 6.36546089E-03 -1.76566447E-02 0.00000000E+00 0.00000000E+00 1.27074305E-02 4.49557158E-04 6.71424686E-04 0.00000000E+00 -1.08135789E-04 1.62297206E-03 -1.51483627E-03 4.20188363E-03 0.00000000E+00 0.00000000E+00 -2.88694543E-04 -5.35724079E-04 -8.98728866E-04 -1.31543184E-03 -1.53105065E-03 -1.13911765E-03 -3.39229231E-04 -5.51393171E-06 6.57204113E-02 1.25074341E-01 2.04655372E-01 3.25816327E-01 3.85944588E-01 4.18125971E-01 1.54704498E-01 -2.04200646E-01 -1.38258875E-01 -2.53500760E-01 -2.02229199E-01 -9.39170486E-02 -3.78609627E-01 -3.02034288E-01 -1.40267425E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.57725670E-04 5.34272098E-04 0.00000000E+00 -4.54395070E-04 6.81985596E-03 -6.36546089E-03 1.76566447E-02 0.00000000E+00 0.00000000E+00 -1.27074305E-02 4.49557158E-04 6.71424686E-04 0.00000000E+00 1.08135789E-04 -1.62297206E-03 1.51483627E-03 -4.20188363E-03 0.00000000E+00 0.00000000E+00 MO 5 OCC NO = 2.00000000 ORB. ENERGY = -0.63152283 -1.33318179E-03 -2.47395597E-03 -4.15029999E-03 -6.07462045E-03 -7.07034094E-03 -5.26040742E-03 -1.56654930E-03 -2.54631531E-05 -2.22787255E-02 -4.23992616E-02 -6.93766329E-02 -1.10449286E-01 -1.30832315E-01 -1.41741561E-01 -5.24436620E-02 6.92224841E-02 6.42735031E-02 -5.50275742E-01 -4.38980232E-01 -2.03866346E-01 -8.21850371E-01 -6.55627786E-01 -3.04479408E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.48523183E-02 -3.71175494E-02 0.00000000E+00 9.94146097E-04 -1.49207895E-02 1.39266434E-02 -3.86300063E-02 0.00000000E+00 0.00000000E+00 4.03383083E-03 -5.49796796E-05 -8.21135054E-05 0.00000000E+00 2.76344724E-05 -4.14756086E-04 3.87121614E-04 -1.07380580E-03 0.00000000E+00 0.00000000E+00 -1.33318179E-03 -2.47395597E-03 -4.15029999E-03 -6.07462045E-03 -7.07034094E-03 -5.26040742E-03 -1.56654930E-03 -2.54631531E-05 -2.22787255E-02 -4.23992616E-02 -6.93766329E-02 -1.10449286E-01 -1.30832315E-01 -1.41741561E-01 -5.24436620E-02 6.92224841E-02 6.42735031E-02 5.50275742E-01 4.38980232E-01 2.03866346E-01 8.21850371E-01 6.55627786E-01 3.04479408E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.48523183E-02 3.71175494E-02 0.00000000E+00 9.94146097E-04 -1.49207895E-02 1.39266434E-02 -3.86300063E-02 0.00000000E+00 0.00000000E+00 4.03383083E-03 5.49796796E-05 8.21135054E-05 0.00000000E+00 2.76344724E-05 -4.14756086E-04 3.87121614E-04 -1.07380580E-03 0.00000000E+00 0.00000000E+00 MO 6 OCC NO = 2.00000000 ORB. ENERGY = -0.60131941 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.21217462E-01 -9.67007366E-02 -4.49086870E-02 8.11620110E-02 6.47466637E-02 3.00689297E-02 9.16412089E-01 7.31064011E-01 3.39512666E-01 -6.91912821E-03 4.63275134E-03 5.23090702E-02 -6.19211541E-03 6.19211541E-03 0.00000000E+00 -5.10210208E-03 4.68128050E-02 6.99160771E-02 0.00000000E+00 -7.34198753E-05 4.91587979E-05 5.55059148E-04 -2.75822245E-04 2.75822245E-04 0.00000000E+00 -2.27268576E-04 2.08523455E-03 3.11434914E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.21217462E-01 -9.67007366E-02 -4.49086870E-02 8.11620110E-02 6.47466637E-02 3.00689297E-02 9.16412089E-01 7.31064011E-01 3.39512666E-01 -6.91912821E-03 4.63275134E-03 5.23090702E-02 6.19211541E-03 -6.19211541E-03 0.00000000E+00 5.10210208E-03 -4.68128050E-02 -6.99160771E-02 0.00000000E+00 -7.34198753E-05 4.91587979E-05 5.55059148E-04 2.75822245E-04 -2.75822245E-04 0.00000000E+00 2.27268576E-04 -2.08523455E-03 -3.11434914E-03 MO 7 OCC NO = 2.00000000 ORB. ENERGY = -0.60131941 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 7.61483575E-01 6.07470421E-01 2.82114697E-01 -5.09856726E-01 -4.06736126E-01 -1.88891895E-01 1.45879900E-01 1.16375096E-01 5.40456354E-02 4.34657053E-02 -2.91027711E-02 8.32686737E-03 3.88986381E-02 -3.88986381E-02 0.00000000E+00 3.20512150E-02 7.45193935E-03 1.11296549E-02 0.00000000E+00 4.61220918E-04 -3.08813735E-04 8.83576001E-05 1.73270505E-03 -1.73270505E-03 0.00000000E+00 1.42769272E-03 3.31939976E-04 4.95760528E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 7.61483575E-01 6.07470421E-01 2.82114697E-01 -5.09856726E-01 -4.06736126E-01 -1.88891895E-01 1.45879900E-01 1.16375096E-01 5.40456354E-02 4.34657053E-02 -2.91027711E-02 8.32686737E-03 -3.88986381E-02 3.88986381E-02 0.00000000E+00 -3.20512150E-02 -7.45193935E-03 -1.11296549E-02 0.00000000E+00 4.61220918E-04 -3.08813735E-04 8.83576001E-05 -1.73270505E-03 1.73270505E-03 0.00000000E+00 -1.42769272E-03 -3.31939976E-04 -4.95760528E-04 END DATA RHF ENERGY = -109.2806502734 VIRIAL(-V/T) = 2.00471009 ----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----