PROAIMV - Version 94 - Revision B Tetrahedrane 6-31G* at 6-31G* geometry 1/11/91 JRC -V/T FOR THIS WAVEFUNCTION = 2.00054039000 MOLECULAR SCF ENERGY (AU) = -153.59788273280 C4H4_H5 PROAIM SURFACE ALGORITHM USED Critical Points in Atomic Surface: 1 Bond 1.72948569E+00 1.72948569E+00 1.72948568E+00 Optional Parameters Read From Input INTEGRATION IS OVER ATOM H 5 DYNAMIC CUTOFFS USED THROUGHOUT CUTOFF VALUE USED IS 1.00E-09 PRE-INTEGRATION PRIMITIVE CUTOFF ALGORITHM USED TOTAL NUMBER OF PRIMITIVES = 128 NUMBER OF PRIMITIVES USED OUTSIDE BETA SPHERE= 76 NUMBER OF PRIMITIVES USED INSIDE BETA SPHERE= 76 56 OF THE 1064 PRIM COEFFS ZEROED OUTSIDE BETA SPHERE 50 OF THE 1064 PRIM COEFFS ZEROED INSIDE BETA SPHERE RADIUS OF BETA SPHERE: .7077 WITH 96 POINTS PER RAY Default number of theta and phi planes used for Beta Sphere 16 PHI AND 10 THETA PLANES IN BETA SPHERE 64 PHI AND 48 THETA PLANES OUTSIDE BETA SPHERE Integrate Out to 9.00E+00 For Rays Intersecting Surface at Infinity VOL1 RHO CONTOUR THRESHOLD= .0010 VOL2 RHO CONTOUR THRESHOLD= .0020 Doing Beta Sphere Integration ... Beta Sphere Integration is done ... Doing Proaim Surface Routine ... 80 Initial GradRho Trajectories Per Interatomic Surface 140 Points per GradRho Surface Trajectory Max. Dist. Between Ends of Adjacent GradRho Surface Trajectories = 6.00E-01 Maximum Length of GradRho Surface Trajectories = 8.00E+00 INSERTION LIMIT USED = 6 INSERTION LIMIT REACHED 0 TIMES FOR SURFACE 1 FOR SURFACE # 1 NUMBER OF INSERTED PATHS = 28 TOTAL NUMBER OF INSERTED PATHS= 28 Surface is done ... Doing Integration Outside of Beta Sphere ... Default number of radial points used Integration Outside of Beta Sphere is Done ... RESULTS OF THE INTEGRATION N 8.88990397869967E-01 NET CHARGE 1.11009602130033E-01 G 5.62731223460988E-01 K 5.62792953866987E-01 E(ATOM) -5.63097081551327E-01 L 6.17304059986103E-05 I 1.98701922499294E-01 R(-1) 1.18641848001555E+00 R1 9.44806083504261E-01 R2 1.32533005492936E+00 R4 5.05726572252979E+00 GR(-1) -1.68211281509444E+00 GR0 -1.90091523951751E+00 GR1 -2.81590707163676E+00 GR2 -5.21205526208907E+00 VNEO -1.18641848001555E+00 VNEO(COR) -1.18673895776528E+00 VNET -7.38724799006279E+00 VNET(COR) -7.38924344837061E+00 VEET 3.11460974528160E+00 VEET(COR) 3.11545106994001E+00 EHF -3.70984529091421E+00 VREP(COR) 6.26219927930289E+00 V(ATOM) -1.12704416906772E+00 EL DX -7.77041190200769E-02 EL DY -7.77016459189288E-02 EL DZ -7.77006405622756E-02 EL DIPOLE MAG 1.34584045989801E-01 ATOMIC QUADRUPOLE MOMENT TENSOR QXX 9.04711153127753E-06 QXY 1.88133181918021E-01 QXZ 1.88132249202743E-01 QYY -6.32673018288904E-06 QYZ 1.88141014065597E-01 QZZ -2.72038134880675E-06 EIGENVALUES OF QUADRUPOLE MOMENT TENSOR: -1.88125302544155E-01 -1.88145660926474E-01 3.76270963470628E-01 EIGENVECTORS OF QUADRUPOLE MOMENT TENSOR: -8.14017772815902E-01 6.35419589264260E-02 -5.77353864623448E-01 3.51982472057707E-01 -7.36735136153133E-01 -5.77347104021116E-01 4.62042644031895E-01 6.73189244279212E-01 -5.77349838904281E-01 FAXA -9.19506799895195E-02 FAYA -9.19526328096441E-02 FAZA -9.19525660854687E-02 FBXA 1.02540479549397E+00 FBYA 1.02540087625479E+00 FBZA 1.02540097625560E+00 RHO*L 8.14711762741775E-02 VOL1 4.22775049204988E+01 VOL2 3.19618359618031E+01 N(VOL1) 8.68798134545364E-01 N(VOL2) 8.54052239206701E-01 MAXIMUM DISTANCE REACHED FROM NUCLEUS = 8.9971185919E+00 The Atomic Overlap Matrix Restricted Closed-Shell Wavefunction .000000 .000000 .000000 .000000 .000000 .000001 .000000 .000000 .000000 .000000 .000030 -.000011 .000049 -.000012 .002260 .000027 -.000015 .000044 -.000009 .002215 .002740 .000276 -.000136 .000443 -.000146 .017118 .017131 .132884 .000126 -.000053 .000201 -.000062 .007938 .007944 .061381 .028988 .000223 -.000108 .000360 -.000119 .014272 .014413 .111359 .051641 .093531 .000160 -.000068 .000263 -.000093 .010868 .010283 .085627 .040012 .072131 .057291 .000229 -.000119 .000374 -.000119 .015309 .016189 .120680 .055754 .101608 .077720 .111597 .000001 .000006 .000006 .000006 .000086 -.000245 .001148 -.000562 .000585 .000448 .000631 .002113 .000001 -.000008 .000004 .000016 .000000 .001411 .000336 -.001118 .000000 -.002823 .001997 .001290 .006539 .000000 .000016 .000006 .000006 .000000 -.001147 .000720 -.001233 .000000 .001043 -.000760 .003454 .000000 .006536 ALPHA ELECTRONS (NA) 4.44479037733503E-01 BETA ELECTRONS (NB) 4.44479037733503E-01 TOTAL ELECTRONS (N) 8.88958075467006E-01 ALPHA FERMI CORRELATION (FOOA) -1.80874242144442E-01 BETA FERMI CORRELATION (FOOB) -1.80874242144442E-01 ALPHA LOCALIZATION (ALOC) 4.06935371050927E-01 BETA LOCALIZATION (BLOC) 4.06935371050927E-01 ALPHA FLUCTUATION (FLA) 2.63604795589061E-01 BETA FLUCTUATION (FLB) 2.63604795589061E-01 NORMAL TERMINATION OF PROAIMV