Entering Link 1 = C:\G03W\l1.exe PID= 412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 12-Feb-2009 ****************************************** %chk=bh4_opt_final %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------- # opt ump2/6-311g(d,p) geom=connectivity ---------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1/1,2,3; 4/7=2/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1/1,2,3; 4/5=5,7=2,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------- BH4 Final Opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 B H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 4 D2 0 Variables: B1 1.22582 B2 1.22582 B3 1.22582 B4 1.22582 A1 97.11738 A2 97.11738 A3 138.78087 D1 -141.21607 D2 -109.39196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2258 estimate D2E/DX2 ! ! R2 R(1,3) 1.2258 estimate D2E/DX2 ! ! R3 R(1,4) 1.2258 estimate D2E/DX2 ! ! R4 R(1,5) 1.2258 estimate D2E/DX2 ! ! A1 A(2,1,3) 97.1174 estimate D2E/DX2 ! ! A2 A(2,1,4) 97.1174 estimate D2E/DX2 ! ! A3 A(2,1,5) 138.7809 estimate D2E/DX2 ! ! A4 A(3,1,4) 138.7809 estimate D2E/DX2 ! ! A5 A(3,1,5) 97.1174 estimate D2E/DX2 ! ! A6 A(4,1,5) 97.1174 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.225824 3 1 0 1.216378 0.000000 -0.151883 4 1 0 -0.948184 0.761921 -0.151883 5 1 0 -0.268195 -0.761921 -0.922059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.225824 0.000000 3 H 1.225824 1.837839 0.000000 4 H 1.225824 1.837839 2.294745 0.000000 5 H 1.225824 2.294745 1.837839 1.837839 0.000000 Stoichiometry BH4(2) Framework group D2D[O(B),2SGD(H2)] Deg. of freedom 2 Full point group D2D Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.147372 0.431488 3 1 0 1.147372 0.000000 -0.431488 4 1 0 -1.147372 0.000000 -0.431488 5 1 0 0.000000 -1.147372 0.431488 --------------------------------------------------------------------- Rotational constants (GHZ): 148.4626040 148.4626040 95.2277063 Standard basis: 6-311G(d,p) (5D, 7F) There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 64 primitive gaussians, 43 cartesian basis functions 5 alpha electrons 4 beta electrons nuclear repulsion energy 10.2467652364 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 19 3 10 10 NBsUse= 42 1.00D-06 NBFU= 19 3 10 10 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.89D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (E) (E) (B2) Virtual (B2) (A1) (E) (E) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (B1) (A1) (E) (E) (B2) (E) (E) (A2) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (B2) (E) (E) (A1) Beta Orbitals: Occupied (A1) (A1) (E) (E) Virtual (B2) (B2) (A1) (E) (E) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (B1) (A1) (E) (E) (B2) (E) (E) (A2) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (B2) (E) (E) (A1) The electronic state of the initial guess is 2-B2. of initial guess= 0.7500 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1781222. SCF Done: E(UHF) = -26.8767523082 A.U. after 11 cycles Convg = 0.7054D-08 -V/T = 2.0010 S**2 = 0.7689 Annihilation of the first spin contaminant: S**2 before annihilation 0.7689, after 0.7502 ExpMin= 9.89D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 42 NBasis= 42 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 41 NOA= 4 NOB= 3 NVA= 37 NVB= 38 Fully direct method using O(ONN) memory. JobTyp=2 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=3 Pass 1: I= 2 to 4 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4260489378D-02 E2= -0.1038835565D-01 alpha-beta T2 = 0.4128748138D-01 E2= -0.1044451653D+00 beta-beta T2 = 0.3321861456D-02 E2= -0.7384200955D-02 (S**2,0)= 0.76887D+00 (S**2,1)= 0.75493D+00 E(PUHF)= -0.26880699956D+02 E(PMP2)= -0.27001470179D+02 ANorm= 0.1024143463D+01 E2 = -0.1222177219D+00 EUMP2 = -0.26998970030102D+02 DoAtom=TTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1716355. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (E) (E) (B2) Virtual (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (B1) (A1) (E) (E) (B2) (E) (E) (A2) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) Beta Orbitals: Occupied (A1) (A1) (E) (E) Virtual (B2) (A1) (B2) (E) (E) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (B1) (A1) (E) (E) (B2) (E) (E) (A2) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) The electronic state is 2-B2. Alpha occ. eigenvalues -- -7.58618 -0.77934 -0.54176 -0.54176 -0.42583 Alpha virt. eigenvalues -- 0.16170 0.17368 0.23509 0.23509 0.33705 Alpha virt. eigenvalues -- 0.34522 0.34522 0.46921 0.55682 0.71327 Alpha virt. eigenvalues -- 0.71327 0.72528 0.88832 1.09343 1.17242 Alpha virt. eigenvalues -- 1.17242 1.36607 1.69779 1.69779 1.72626 Alpha virt. eigenvalues -- 1.92701 1.93613 1.95057 1.95057 2.20542 Alpha virt. eigenvalues -- 2.29574 2.29574 2.49579 2.56165 2.67153 Alpha virt. eigenvalues -- 2.71679 2.71679 2.88411 2.97494 3.19628 Alpha virt. eigenvalues -- 3.19628 15.62831 Beta occ. eigenvalues -- -7.58532 -0.70353 -0.47340 -0.47340 Beta virt. eigenvalues -- -0.03217 0.18251 0.18269 0.24304 0.24304 Beta virt. eigenvalues -- 0.36627 0.36627 0.37908 0.50180 0.59564 Beta virt. eigenvalues -- 0.73854 0.73854 0.75557 0.89227 1.14264 Beta virt. eigenvalues -- 1.19959 1.19959 1.38128 1.72601 1.72601 Beta virt. eigenvalues -- 1.75965 1.96067 1.96718 1.97430 1.97430 Beta virt. eigenvalues -- 2.23210 2.30920 2.30920 2.53190 2.57721 Beta virt. eigenvalues -- 2.69357 2.74755 2.74755 2.90437 3.00781 Beta virt. eigenvalues -- 3.21103 3.21103 15.62835 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.820445 0.362073 0.362073 0.362073 0.362073 2 H 0.362073 0.634572 -0.026641 -0.026641 -0.010547 3 H 0.362073 -0.026641 0.634572 -0.010547 -0.026641 4 H 0.362073 -0.026641 -0.010547 0.634572 -0.026641 5 H 0.362073 -0.010547 -0.026641 -0.026641 0.634572 Mulliken atomic charges: 1 1 B -0.268737 2 H 0.067184 3 H 0.067184 4 H 0.067184 5 H 0.067184 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 B -0.056465 0.035640 0.035640 0.035640 0.035640 2 H 0.035640 0.261535 -0.039775 -0.039775 0.010853 3 H 0.035640 -0.039775 0.261535 0.010853 -0.039775 4 H 0.035640 -0.039775 0.010853 0.261535 -0.039775 5 H 0.035640 0.010853 -0.039775 -0.039775 0.261535 Mulliken atomic spin densities: 1 1 B 0.086093 2 H 0.228477 3 H 0.228477 4 H 0.228477 5 H 0.228477 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 42.7657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6149 YY= -9.6149 ZZ= -9.4216 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0644 YY= -0.0644 ZZ= 0.1289 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3382 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3382 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.4290 YYYY= -26.4290 ZZZZ= -16.6425 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.8538 XXZZ= -7.3813 YYZZ= -7.3813 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.024676523643D+01 E-N=-8.198693443842D+01 KE= 2.685040334331D+01 Symmetry A1 KE= 2.411421162766D+01 Symmetry A2 KE=-5.226845874208D-21 Symmetry B1 KE= 1.368095857826D+00 Symmetry B2 KE= 1.368095857826D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 B(11) -0.05200 -74.59125 -26.61601 -24.88096 2 H(1) 0.07088 316.82863 113.05233 105.68266 3 H(1) 0.07088 316.82863 113.05233 105.68266 4 H(1) 0.07088 316.82863 113.05233 105.68266 5 H(1) 0.07088 316.82863 113.05233 105.68266 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.146252 -0.146252 0.292503 2 Atom -0.027655 0.046901 -0.019246 3 Atom 0.046901 -0.027655 -0.019246 4 Atom 0.046901 -0.027655 -0.019246 5 Atom -0.027655 0.046901 -0.019246 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.013597 3 Atom 0.000000 0.013597 0.000000 4 Atom 0.000000 -0.013597 0.000000 5 Atom 0.000000 0.000000 0.013597 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1463 -25.040 -8.935 -8.353 1.0000 0.0099 0.0000 1 B(11) Bbb -0.1463 -25.040 -8.935 -8.353 -0.0099 1.0000 0.0000 Bcc 0.2925 50.081 17.870 16.705 0.0000 0.0000 1.0000 Baa -0.0277 -14.756 -5.265 -4.922 1.0000 0.0000 0.0000 2 H(1) Bbb -0.0219 -11.702 -4.175 -3.903 0.0000 0.1938 0.9810 Bcc 0.0496 26.457 9.441 8.825 0.0000 0.9810 -0.1938 Baa -0.0277 -14.756 -5.265 -4.922 0.0000 1.0000 0.0000 3 H(1) Bbb -0.0219 -11.702 -4.175 -3.903 -0.1938 0.0000 0.9810 Bcc 0.0496 26.457 9.441 8.825 0.9810 0.0000 0.1938 Baa -0.0277 -14.756 -5.265 -4.922 0.0000 1.0000 0.0000 4 H(1) Bbb -0.0219 -11.702 -4.175 -3.903 0.1938 0.0000 0.9810 Bcc 0.0496 26.457 9.441 8.825 0.9810 0.0000 -0.1938 Baa -0.0277 -14.756 -5.265 -4.922 1.0000 0.0000 0.0000 5 H(1) Bbb -0.0219 -11.702 -4.175 -3.903 0.0000 -0.1938 0.9810 Bcc 0.0496 26.457 9.441 8.825 0.0000 0.9810 0.1938 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000314105 0.000892350 -0.003210731 3 1 -0.003147072 -0.000892350 0.000709503 4 1 0.001894230 -0.002666878 0.000709503 5 1 0.000938736 0.002666878 0.001791725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210731 RMS 0.001728486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003210731 RMS 0.002215959 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.22872 R2 0.00000 0.22872 R3 0.00000 0.00000 0.22872 R4 0.00000 0.00000 0.00000 0.22872 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22872 0.22872 0.22872 0.228721000.00000 RFO step: Lambda=-2.29217179D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01208503 RMS(Int)= 0.00003829 Iteration 2 RMS(Cart)= 0.00004612 RMS(Int)= 0.00001419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31647 -0.00321 0.00000 -0.01402 -0.01402 2.30245 R2 2.31647 -0.00321 0.00000 -0.01402 -0.01402 2.30245 R3 2.31647 -0.00321 0.00000 -0.01402 -0.01402 2.30245 R4 2.31647 -0.00321 0.00000 -0.01402 -0.01402 2.30245 A1 1.69502 -0.00060 0.00000 -0.00372 -0.00370 1.69132 A2 1.69502 -0.00060 0.00000 -0.00372 -0.00370 1.69132 A3 2.42218 0.00180 0.00000 0.01121 0.01122 2.43340 A4 2.42218 0.00180 0.00000 0.01121 0.01122 2.43340 A5 1.69502 -0.00060 0.00000 -0.00372 -0.00370 1.69132 A6 1.69502 -0.00060 0.00000 -0.00372 -0.00370 1.69132 Item Value Threshold Converged? Maximum Force 0.003211 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.017903 0.001800 NO RMS Displacement 0.012075 0.001200 NO Predicted change in Energy=-1.147339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.002269 0.006447 1.218384 3 1 0 1.209277 -0.006447 -0.148709 4 1 0 -0.946686 0.752447 -0.148709 5 1 0 -0.264860 -0.752447 -0.920966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.218403 0.000000 3 H 1.218403 1.823726 0.000000 4 H 1.218403 1.823726 2.285628 0.000000 5 H 1.218403 2.285628 1.823726 1.823726 0.000000 Stoichiometry BH4(2) Framework group D2D[O(B),2SGD(H2)] Deg. of freedom 2 Full point group D2D Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.142814 0.422471 3 1 0 1.142814 0.000000 -0.422471 4 1 0 -1.142814 0.000000 -0.422471 5 1 0 0.000000 -1.142814 0.422471 --------------------------------------------------------------------- Rotational constants (GHZ): 150.7692800 150.7692800 95.9888495 Standard basis: 6-311G(d,p) (5D, 7F) There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 64 primitive gaussians, 43 cartesian basis functions 5 alpha electrons 4 beta electrons nuclear repulsion energy 10.3101036121 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 19 3 10 10 NBsUse= 42 1.00D-06 NBFU= 19 3 10 10 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (E) (E) (B2) Virtual (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (B1) (A1) (E) (E) (B2) (E) (E) (A2) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) Beta Orbitals: Occupied (A1) (A1) (E) (E) Virtual (B2) (A1) (B2) (E) (E) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (B1) (A1) (E) (E) (B2) (E) (E) (A2) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) of initial guess= 0.7685 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1781222. SCF Done: E(UHF) = -26.8767812281 A.U. after 9 cycles Convg = 0.3789D-08 -V/T = 2.0000 S**2 = 0.7682 Annihilation of the first spin contaminant: S**2 before annihilation 0.7682, after 0.7502 ExpMin= 9.89D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 42 NBasis= 42 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 41 NOA= 4 NOB= 3 NVA= 37 NVB= 38 Fully direct method using O(ONN) memory. JobTyp=2 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=3 Pass 1: I= 2 to 4 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4285963741D-02 E2= -0.1048411550D-01 alpha-beta T2 = 0.4108171012D-01 E2= -0.1044497701D+00 beta-beta T2 = 0.3305036433D-02 E2= -0.7387784833D-02 (S**2,0)= 0.76823D+00 (S**2,1)= 0.75462D+00 E(PUHF)= -0.26880653619D+02 E(PMP2)= -0.27001540671D+02 ANorm= 0.1024047221D+01 E2 = -0.1223216704D+00 EUMP2 = -0.26999102898513D+02 DoAtom=TTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1716355. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 9.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000108260 0.000307558 -0.000331902 3 1 -0.000315931 -0.000307558 0.000148549 4 1 0.000053623 -0.000437640 0.000148549 5 1 0.000154048 0.000437640 0.000034804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437640 RMS 0.000240262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000621578 RMS 0.000370724 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.16D+00 RLast= 3.31D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.22662 R2 -0.00210 0.22662 R3 -0.00210 -0.00210 0.22662 R4 -0.00210 -0.00210 -0.00210 0.22662 A1 -0.00246 -0.00246 -0.00246 -0.00246 0.15926 A2 -0.00246 -0.00246 -0.00246 -0.00246 -0.00074 A3 0.00769 0.00769 0.00769 0.00769 0.00226 A4 0.00769 0.00769 0.00769 0.00769 0.00226 A5 -0.00246 -0.00246 -0.00246 -0.00246 -0.00074 A6 -0.00246 -0.00246 -0.00246 -0.00246 -0.00074 A2 A3 A4 A5 A6 A2 0.15926 A3 0.00226 0.15304 A4 0.00226 -0.00696 0.15304 A5 -0.00074 0.00226 0.00226 0.15926 A6 -0.00074 0.00226 0.00226 -0.00074 0.15926 Eigenvalues --- 0.13635 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22710 0.22872 0.22872 0.228721000.00000 RFO step: Lambda=-3.13852774D-06. Quartic linear search produced a step of 0.17967. Iteration 1 RMS(Cart)= 0.00361204 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30245 -0.00033 -0.00252 0.00066 -0.00186 2.30059 R2 2.30245 -0.00033 -0.00252 0.00066 -0.00186 2.30059 R3 2.30245 -0.00033 -0.00252 0.00066 -0.00186 2.30059 R4 2.30245 -0.00033 -0.00252 0.00066 -0.00186 2.30059 A1 1.69132 -0.00020 -0.00066 -0.00088 -0.00153 1.68978 A2 1.69132 -0.00020 -0.00066 -0.00088 -0.00153 1.68978 A3 2.43340 0.00062 0.00202 0.00267 0.00469 2.43810 A4 2.43340 0.00062 0.00202 0.00267 0.00469 2.43810 A5 1.69132 -0.00020 -0.00066 -0.00088 -0.00153 1.68978 A6 1.69132 -0.00020 -0.00066 -0.00088 -0.00153 1.68978 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.005083 0.001800 NO RMS Displacement 0.003612 0.001200 NO Predicted change in Energy=-4.837980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.003216 0.009137 1.217383 3 1 0 1.208401 -0.009137 -0.147645 4 1 0 -0.947688 0.749802 -0.147645 5 1 0 -0.263929 -0.749802 -0.922092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.217421 0.000000 3 H 1.217421 1.821018 0.000000 4 H 1.217421 1.821018 2.285762 0.000000 5 H 1.217421 2.285762 1.821018 1.821018 0.000000 Stoichiometry BH4(2) Framework group D2D[O(B),2SGD(H2)] Deg. of freedom 2 Full point group D2D Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.142881 0.419450 3 1 0 1.142881 0.000000 -0.419450 4 1 0 -1.142881 0.000000 -0.419450 5 1 0 0.000000 -1.142881 0.419450 --------------------------------------------------------------------- Rotational constants (GHZ): 151.2181021 151.2181021 95.9776589 Standard basis: 6-311G(d,p) (5D, 7F) There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 64 primitive gaussians, 43 cartesian basis functions 5 alpha electrons 4 beta electrons nuclear repulsion energy 10.3188089456 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 19 3 10 10 NBsUse= 42 1.00D-06 NBFU= 19 3 10 10 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (E) (E) (B2) Virtual (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (B1) (A1) (E) (E) (B2) (E) (E) (A2) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) Beta Orbitals: Occupied (A1) (A1) (E) (E) Virtual (B2) (B2) (A1) (E) (E) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (B1) (A1) (E) (E) (B2) (E) (E) (A2) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) of initial guess= 0.7681 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1781222. SCF Done: E(UHF) = -26.8767651979 A.U. after 7 cycles Convg = 0.8378D-08 -V/T = 1.9999 S**2 = 0.7681 Annihilation of the first spin contaminant: S**2 before annihilation 0.7681, after 0.7502 ExpMin= 9.89D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 42 NBasis= 42 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 41 NOA= 4 NOB= 3 NVA= 37 NVB= 38 Fully direct method using O(ONN) memory. JobTyp=2 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=3 Pass 1: I= 2 to 4 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4292431753D-02 E2= -0.1050232895D-01 alpha-beta T2 = 0.4105475307D-01 E2= -0.1044531516D+00 beta-beta T2 = 0.3301157709D-02 E2= -0.7387314157D-02 (S**2,0)= 0.76808D+00 (S**2,1)= 0.75455D+00 E(PUHF)= -0.26880619321D+02 E(PMP2)= -0.27001530856D+02 ANorm= 0.1024035323D+01 E2 = -0.1223427947D+00 EUMP2 = -0.26999107992613D+02 DoAtom=TTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1716355. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 6.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000014736 0.000041864 0.000039148 3 1 0.000040673 -0.000041864 0.000009772 4 1 -0.000057928 -0.000007156 0.000009772 5 1 0.000002519 0.000007156 -0.000058692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058692 RMS 0.000030561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083634 RMS 0.000048166 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.05D+00 RLast= 8.20D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.23183 R2 0.00310 0.23183 R3 0.00310 0.00310 0.23183 R4 0.00310 0.00310 0.00310 0.23183 A1 -0.00218 -0.00218 -0.00218 -0.00218 0.15849 A2 -0.00218 -0.00218 -0.00218 -0.00218 -0.00151 A3 0.00687 0.00687 0.00687 0.00687 0.00464 A4 0.00687 0.00687 0.00687 0.00687 0.00464 A5 -0.00218 -0.00218 -0.00218 -0.00218 -0.00151 A6 -0.00218 -0.00218 -0.00218 -0.00218 -0.00151 A2 A3 A4 A5 A6 A2 0.15849 A3 0.00464 0.14576 A4 0.00464 -0.01424 0.14576 A5 -0.00151 0.00464 0.00464 0.15849 A6 -0.00151 0.00464 0.00464 -0.00151 0.15849 Eigenvalues --- 0.12169 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22872 0.22872 0.22872 0.244931000.00000 RFO step: Lambda=-9.98813608D-08. Quartic linear search produced a step of 0.07441. Iteration 1 RMS(Cart)= 0.00047253 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30059 0.00004 -0.00014 0.00026 0.00012 2.30071 R2 2.30059 0.00004 -0.00014 0.00026 0.00012 2.30071 R3 2.30059 0.00004 -0.00014 0.00026 0.00012 2.30071 R4 2.30059 0.00004 -0.00014 0.00026 0.00012 2.30071 A1 1.68978 -0.00003 -0.00011 -0.00010 -0.00021 1.68958 A2 1.68978 -0.00003 -0.00011 -0.00010 -0.00021 1.68958 A3 2.43810 0.00008 0.00035 0.00029 0.00064 2.43874 A4 2.43810 0.00008 0.00035 0.00029 0.00064 2.43874 A5 1.68978 -0.00003 -0.00011 -0.00010 -0.00021 1.68958 A6 1.68978 -0.00003 -0.00011 -0.00010 -0.00021 1.68958 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-7.438767D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2174 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2174 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2174 -DE/DX = 0.0 ! ! R4 R(1,5) 1.2174 -DE/DX = 0.0 ! ! A1 A(2,1,3) 96.8175 -DE/DX = 0.0 ! ! A2 A(2,1,4) 96.8175 -DE/DX = 0.0 ! ! A3 A(2,1,5) 139.6926 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 139.6926 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 96.8175 -DE/DX = 0.0 ! ! A6 A(4,1,5) 96.8175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.003216 0.009137 1.217383 3 1 0 1.208401 -0.009137 -0.147645 4 1 0 -0.947688 0.749802 -0.147645 5 1 0 -0.263929 -0.749802 -0.922092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.217421 0.000000 3 H 1.217421 1.821018 0.000000 4 H 1.217421 1.821018 2.285762 0.000000 5 H 1.217421 2.285762 1.821018 1.821018 0.000000 Stoichiometry BH4(2) Framework group D2D[O(B),2SGD(H2)] Deg. of freedom 2 Full point group D2D Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.142881 0.419450 3 1 0 1.142881 0.000000 -0.419450 4 1 0 -1.142881 0.000000 -0.419450 5 1 0 0.000000 -1.142881 0.419450 --------------------------------------------------------------------- Rotational constants (GHZ): 151.2181021 151.2181021 95.9776589 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (E) (E) (B2) Virtual (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (B1) (A1) (E) (E) (B2) (E) (E) (A2) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) Beta Orbitals: Occupied (A1) (A1) (E) (E) Virtual (B2) (B2) (A1) (E) (E) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (B1) (A1) (E) (E) (B2) (E) (E) (A2) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) The electronic state is 2-B2. Alpha occ. eigenvalues -- -7.58309 -0.78215 -0.54404 -0.54404 -0.42268 Alpha virt. eigenvalues -- 0.16085 0.17453 0.23589 0.23589 0.33808 Alpha virt. eigenvalues -- 0.34643 0.34643 0.46555 0.55584 0.71909 Alpha virt. eigenvalues -- 0.71909 0.72984 0.88772 1.10301 1.16882 Alpha virt. eigenvalues -- 1.16882 1.36862 1.70465 1.70465 1.73857 Alpha virt. eigenvalues -- 1.93120 1.93180 1.95927 1.95927 2.20177 Alpha virt. eigenvalues -- 2.30078 2.30078 2.50870 2.58277 2.68098 Alpha virt. eigenvalues -- 2.72314 2.72314 2.88626 2.99617 3.19655 Alpha virt. eigenvalues -- 3.19655 15.65932 Beta occ. eigenvalues -- -7.58204 -0.70645 -0.47613 -0.47613 Beta virt. eigenvalues -- -0.02877 0.18176 0.18334 0.24379 0.24379 Beta virt. eigenvalues -- 0.36741 0.36741 0.38048 0.49780 0.59455 Beta virt. eigenvalues -- 0.74478 0.74478 0.76069 0.89186 1.15220 Beta virt. eigenvalues -- 1.19611 1.19611 1.38403 1.73226 1.73226 Beta virt. eigenvalues -- 1.77167 1.96277 1.96483 1.98309 1.98309 Beta virt. eigenvalues -- 2.22878 2.31443 2.31443 2.54483 2.59816 Beta virt. eigenvalues -- 2.70295 2.75342 2.75342 2.90606 3.02867 Beta virt. eigenvalues -- 3.21151 3.21151 15.65952 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.817222 0.363061 0.363061 0.363061 0.363061 2 H 0.363061 0.634363 -0.027600 -0.027600 -0.009590 3 H 0.363061 -0.027600 0.634363 -0.009590 -0.027600 4 H 0.363061 -0.027600 -0.009590 0.634363 -0.027600 5 H 0.363061 -0.009590 -0.027600 -0.027600 0.634363 Mulliken atomic charges: 1 1 B -0.269465 2 H 0.067366 3 H 0.067366 4 H 0.067366 5 H 0.067366 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 B -0.045489 0.035618 0.035618 0.035618 0.035618 2 H 0.035618 0.261317 -0.041255 -0.041255 0.011330 3 H 0.035618 -0.041255 0.261317 0.011330 -0.041255 4 H 0.035618 -0.041255 0.011330 0.261317 -0.041255 5 H 0.035618 0.011330 -0.041255 -0.041255 0.261317 Mulliken atomic spin densities: 1 1 B 0.096981 2 H 0.225755 3 H 0.225755 4 H 0.225755 5 H 0.225755 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 42.4029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5694 YY= -9.5694 ZZ= -9.4189 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0502 YY= -0.0502 ZZ= 0.1003 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1425 YYYY= -26.1425 ZZZZ= -16.3791 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7434 XXZZ= -7.3118 YYZZ= -7.3118 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.031880894558D+01 E-N=-8.215481982895D+01 KE= 2.688043645598D+01 Symmetry A1 KE= 2.412573490494D+01 Symmetry A2 KE=-2.251597579110D-22 Symmetry B1 KE= 1.377350775517D+00 Symmetry B2 KE= 1.377350775517D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 B(11) -0.05118 -73.40393 -26.19235 -24.48491 2 H(1) 0.07045 314.91071 112.36797 105.04291 3 H(1) 0.07045 314.91071 112.36797 105.04291 4 H(1) 0.07045 314.91071 112.36797 105.04291 5 H(1) 0.07045 314.91071 112.36797 105.04291 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.147047 -0.147047 0.294094 2 Atom -0.028125 0.047000 -0.018875 3 Atom 0.047000 -0.028125 -0.018875 4 Atom 0.047000 -0.028125 -0.018875 5 Atom -0.028125 0.047000 -0.018875 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.014446 3 Atom 0.000000 0.014446 0.000000 4 Atom 0.000000 -0.014446 0.000000 5 Atom 0.000000 0.000000 0.014446 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1470 -25.177 -8.984 -8.398 -0.0023 1.0000 0.0000 1 B(11) Bbb -0.1470 -25.177 -8.984 -8.398 1.0000 0.0023 0.0000 Bcc 0.2941 50.353 17.967 16.796 0.0000 0.0000 1.0000 Baa -0.0281 -15.006 -5.355 -5.006 1.0000 0.0000 0.0000 2 H(1) Bbb -0.0219 -11.687 -4.170 -3.898 0.0000 0.2052 0.9787 Bcc 0.0500 26.693 9.525 8.904 0.0000 0.9787 -0.2052 Baa -0.0281 -15.006 -5.355 -5.006 0.0000 1.0000 0.0000 3 H(1) Bbb -0.0219 -11.687 -4.170 -3.898 -0.2052 0.0000 0.9787 Bcc 0.0500 26.693 9.525 8.904 0.9787 0.0000 0.2052 Baa -0.0281 -15.006 -5.355 -5.006 0.0000 1.0000 0.0000 4 H(1) Bbb -0.0219 -11.687 -4.170 -3.898 0.2052 0.0000 0.9787 Bcc 0.0500 26.693 9.525 8.904 0.9787 0.0000 -0.2052 Baa -0.0281 -15.006 -5.355 -5.006 1.0000 0.0000 0.0000 5 H(1) Bbb -0.0219 -11.687 -4.170 -3.898 0.0000 -0.2052 0.9787 Bcc 0.0500 26.693 9.525 8.904 0.0000 0.9787 0.2052 --------------------------------------------------------------------------------- Final structure in terms of initial Z-matrix: B H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,4,D2,0 Variables: B1=1.21742127 B2=1.21742127 B3=1.21742127 B4=1.21742127 A1=96.81750737 A2=96.81750737 A3=139.69264103 D1=-141.97830833 D2=-109.01084584 1|1|UNPC-UNK|FOpt|UMP2-FC|6-311G(d,p)|B1H4(2)|PCUSER|12-Feb-2009|0||# opt ump2/6-311g(d,p) geom=connectivity||BH4 Final Opt||0,2|B,0.,0.,0.| H,0.0032162334,0.0091370799,1.2173827373|H,1.2084005603,-0.0091370798, -0.1476453827|H,-0.9476881272,0.7498017164,-0.1476453827|H,-0.26392866 65,-0.7498017164,-0.9220919718||Version=IA32W-G03RevE.01|State=2-B2|HF =-26.8767652|MP2=-26.999108|PUHF=-26.8806193|PMP2-0=-27.0015309|S2=0.7 68084|S2-1=0.754554|S2A=0.750223|RMSD=8.378e-009|RMSF=3.056e-005|Therm al=0.|Dipole=0.,0.,0.|PG=D02D [O(B1),2SGD(H2)]||@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 12 10:49:39 2009.