Entering Gaussian System, Link 0=g09 Input=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/hybridization/mo/beh2.gjf Output=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/hybridization/mo/beh2.log Initial command: /Applications/g09/l1.exe "/Users/fredziegler/Scratch/Gau-40913.inp" -scrdir="/Users/fredziegler/Scratch/" Entering Link 1 = /Applications/g09/l1.exe PID= 40914. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 16-Nov-2016 ****************************************** %chk=beh2.chk ------------------------------------------------- # opt hf/3-21g geom=connectivity pop=full gfprint ------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---- beh2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Be -0.49317 1.16085 0. H 0.69683 1.16085 0. H -1.68317 1.16085 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.19 estimate D2E/DX2 ! ! R2 R(1,3) 1.19 estimate D2E/DX2 ! ! A1 L(2,1,3,-2,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-3,-2) 180.0 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 4 0 -0.493171 1.160850 0.000000 2 1 0 0.696829 1.160850 0.000000 3 1 0 -1.683171 1.160850 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 H 1.190000 0.000000 3 H 1.190000 2.380000 0.000000 Stoichiometry BeH2 Framework group D*H[O(Be),C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.190000 3 1 0 0.000000 0.000000 -1.190000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 177.0549750 177.0549750 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom Be1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.7188760000D+02 0.6442630975D-01 0.1072890000D+02 0.3660960554D+00 0.2222050000D+01 0.6959341053D+00 Atom Be1 Shell 2 SP 2 bf 2 - 5 0.000000000000 0.000000000000 0.000000000000 0.1295480000D+01 -0.4210640659D+00 0.2051319237D+00 0.2688810000D+00 0.1224070192D+01 0.8825276719D+00 Atom Be1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 0.000000000000 0.7735010000D-01 0.1000000000D+01 0.1000000000D+01 Atom H2 Shell 4 S 2 bf 10 - 10 0.000000000000 0.000000000000 2.248774098134 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H2 Shell 5 S 1 bf 11 - 11 0.000000000000 0.000000000000 2.248774098134 0.1831915800D+00 0.1000000000D+01 Atom H3 Shell 6 S 2 bf 12 - 12 0.000000000000 0.000000000000 -2.248774098134 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 7 S 1 bf 13 - 13 0.000000000000 0.000000000000 -2.248774098134 0.1831915800D+00 0.1000000000D+01 There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 0 symmetry adapted cartesian basis functions of B2G symmetry. There are 0 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 2 symmetry adapted cartesian basis functions of B3U symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. 13 basis functions, 21 primitive gaussians, 13 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 3.7798372042 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 13 RedAO= T EigKep= 7.30D-02 NBF= 5 0 0 0 0 4 2 2 NBsUse= 13 1.00D-06 EigRej= -1.00D+00 NBFU= 5 0 0 0 0 4 2 2 ExpMin= 7.74D-02 ExpMax= 7.19D+01 ExpMxC= 7.19D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGG) (SGU) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=828128. 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. SCF Done: E(RHF) = -15.6576724268 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 1.9852 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGG) (SGU) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -4.61996 -0.50154 -0.46788 Alpha virt. eigenvalues -- 0.08670 0.08670 0.22089 0.25433 0.48258 Alpha virt. eigenvalues -- 0.48258 0.59898 0.73203 1.37397 1.61808 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGG)--O (SGU)--O (PIU)--V (PIU)--V Eigenvalues -- -4.61996 -0.50154 -0.46788 0.08670 0.08670 1 1 Be 1S 0.99188 -0.20049 0.00000 0.00000 0.00000 2 2S 0.08210 0.18768 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.22531 4 2PY 0.00000 0.00000 0.00000 0.22531 0.00000 5 2PZ 0.00000 0.00000 0.39716 0.00000 0.00000 6 3S -0.02799 0.26243 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.85065 8 3PY 0.00000 0.00000 0.00000 0.85065 0.00000 9 3PZ 0.00000 0.00000 0.16928 0.00000 0.00000 10 2 H 1S -0.00166 0.20168 0.21463 0.00000 0.00000 11 2S -0.00060 0.28087 0.21276 0.00000 0.00000 12 3 H 1S -0.00166 0.20168 -0.21463 0.00000 0.00000 13 2S -0.00060 0.28087 -0.21276 0.00000 0.00000 6 7 8 9 10 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.22089 0.25433 0.48258 0.48258 0.59898 1 1 Be 1S -0.05098 0.00000 0.00000 0.00000 -0.00920 2 2S -0.16109 0.00000 0.00000 0.00000 1.69338 3 2PX 0.00000 0.00000 0.00000 1.21632 0.00000 4 2PY 0.00000 0.00000 1.21632 0.00000 0.00000 5 2PZ 0.00000 -0.25494 0.00000 0.00000 0.00000 6 3S 2.00603 0.00000 0.00000 0.00000 -0.70457 7 3PX 0.00000 0.00000 0.00000 -0.89810 0.00000 8 3PY 0.00000 0.00000 -0.89810 0.00000 0.00000 9 3PZ 0.00000 2.03423 0.00000 0.00000 0.00000 10 2 H 1S -0.11039 -0.03943 0.00000 0.00000 0.00014 11 2S -1.03257 -1.09050 0.00000 0.00000 -0.54525 12 3 H 1S -0.11039 0.03943 0.00000 0.00000 0.00014 13 2S -1.03257 1.09050 0.00000 0.00000 -0.54525 11 12 13 (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.73203 1.37397 1.61808 1 1 Be 1S 0.00000 -0.12156 0.00000 2 2S 0.00000 0.16781 0.00000 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 5 2PZ -1.58257 0.00000 0.34067 6 3S 0.00000 -1.17715 0.00000 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ -1.32184 0.00000 -1.13713 10 2 H 1S -0.02992 -0.97628 -1.06360 11 2S 2.06034 1.30692 1.49693 12 3 H 1S 0.02992 -0.97628 1.06360 13 2S -2.06034 1.30692 -1.49693 Density Matrix: 1 2 3 4 5 1 1 Be 1S 2.04805 2 2S 0.08761 0.08393 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.31547 6 3S -0.16075 0.09391 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13446 10 2 H 1S -0.08417 0.07543 0.00000 0.00000 0.17048 11 2S -0.11381 0.10533 0.00000 0.00000 0.16900 12 3 H 1S -0.08417 0.07543 0.00000 0.00000 -0.17048 13 2S -0.11381 0.10533 0.00000 0.00000 -0.16900 6 7 8 9 10 6 3S 0.13930 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.05731 10 2 H 1S 0.10595 0.00000 0.00000 0.07266 0.17349 11 2S 0.14745 0.00000 0.00000 0.07203 0.20462 12 3 H 1S 0.10595 0.00000 0.00000 -0.07266 -0.01078 13 2S 0.14745 0.00000 0.00000 -0.07203 0.02197 11 12 13 11 2S 0.24831 12 3 H 1S 0.02197 0.17349 13 2S 0.06724 0.20462 0.24831 Full Mulliken population analysis: 1 2 3 4 5 1 1 Be 1S 2.04805 2 2S 0.01228 0.08393 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.31547 6 3S -0.02847 0.07502 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07915 10 2 H 1S -0.00235 0.02285 0.00000 0.00000 0.07739 11 2S -0.01528 0.06177 0.00000 0.00000 0.08426 12 3 H 1S -0.00235 0.02285 0.00000 0.00000 0.07739 13 2S -0.01528 0.06177 0.00000 0.00000 0.08426 6 7 8 9 10 6 3S 0.13930 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.05731 10 2 H 1S 0.02938 0.00000 0.00000 0.02312 0.17349 11 2S 0.09783 0.00000 0.00000 0.04203 0.13217 12 3 H 1S 0.02938 0.00000 0.00000 0.02312 0.00000 13 2S 0.09783 0.00000 0.00000 0.04203 0.00067 11 12 13 11 2S 0.24831 12 3 H 1S 0.00067 0.17349 13 2S 0.01054 0.13217 0.24831 Gross orbital populations: 1 1 1 Be 1S 1.99661 2 2S 0.34047 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.71792 6 3S 0.44025 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.26676 10 2 H 1S 0.45671 11 2S 0.66229 12 3 H 1S 0.45671 13 2S 0.66229 Condensed to atoms (all electrons): 1 2 3 1 Be 2.920015 0.420993 0.420993 2 H 0.420993 0.686126 0.011880 3 H 0.420993 0.011880 0.686126 Mulliken charges: 1 1 Be 0.237999 2 H -0.118999 3 H -0.118999 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Be 0.000000 Electronic spatial extent (au): = 27.8794 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= -6.2547 YY= -6.2547 ZZ= -11.3856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7103 YY= 1.7103 ZZ= -3.4206 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= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0406 YYYY= -8.0406 ZZZZ= -39.9854 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6802 XXZZ= -7.8860 YYZZ= -7.8860 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.779837204214D+00 E-N=-4.358857898999D+01 KE= 1.589231270654D+01 Symmetry AG KE= 1.472704535328D+01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE= 0.000000000000D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.165267353260D+00 Symmetry B2U KE= 8.391520606420D-34 Symmetry B3U KE= 8.391520606420D-34 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -4.619964 6.697536 2 (SGG)--O -0.501537 0.665986 3 (SGU)--O -0.467875 0.582634 4 (PIU)--V 0.086698 0.252044 5 (PIU)--V 0.086698 0.252044 6 (SGG)--V 0.220885 0.438488 7 (SGU)--V 0.254329 0.371563 8 (PIU)--V 0.482576 1.036647 9 (PIU)--V 0.482576 1.036647 10 (SGG)--V 0.598983 1.023631 11 (SGU)--V 0.732034 1.298589 12 (SGG)--V 1.373969 2.349572 13 (SGU)--V 1.618081 2.620489 Total kinetic energy from orbitals= 1.589231270654D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 4 0.000000000 0.000000000 0.000000000 2 1 0.063333663 0.000000000 0.000000000 3 1 -0.063333663 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.063333663 RMS 0.029855775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063333663 RMS 0.044783663 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 0.25410 R2 0.00000 0.25410 A1 0.00000 0.00000 0.02617 A2 0.00000 0.00000 0.00000 0.02617 ITU= 0 Eigenvalues --- 0.02617 0.02617 0.25410 0.25410 RFO step: Lambda=-2.83978985D-02 EMin= 2.61712574D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.00857864 Iteration 2 RMS(Cart)= 0.00857864 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.63D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24877 0.06333 0.00000 0.21213 0.21213 2.46091 R2 2.24877 0.06333 0.00000 0.21213 0.21213 2.46091 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.063334 0.000450 NO RMS Force 0.044784 0.000300 NO Maximum Displacement 0.212132 0.001800 NO RMS Displacement 0.150000 0.001200 NO Predicted change in Energy=-1.543576D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.493171 1.160850 0.000000 2 1 0 0.809084 1.160850 0.000000 3 1 0 -1.795427 1.160850 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 H 1.302255 0.000000 3 H 1.302255 2.604511 0.000000 Stoichiometry BeH2 Framework group D*H[O(Be),C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.302255 3 1 0 0.000000 0.000000 -1.302255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 147.8460405 147.8460405 Standard basis: 3-21G (6D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 0 symmetry adapted cartesian basis functions of B2G symmetry. There are 0 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 2 symmetry adapted cartesian basis functions of B3U symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. 13 basis functions, 21 primitive gaussians, 13 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 3.4540122794 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 13 RedAO= T EigKep= 7.79D-02 NBF= 5 0 0 0 0 4 2 2 NBsUse= 13 1.00D-06 EigRej= -1.00D+00 NBFU= 5 0 0 0 0 4 2 2 Initial guess from the checkpoint file: "beh2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGG) (SGU) Virtual (SGG) (SGG) (SGG) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 7.74D-02 ExpMax= 7.19D+01 ExpMxC= 7.19D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=828100. 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. SCF Done: E(RHF) = -15.6729414675 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 1.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 4 0.000000000 0.000000000 0.000000000 2 1 0.012358382 0.000000000 0.000000000 3 1 -0.012358382 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012358382 RMS 0.005825797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012358382 RMS 0.008738696 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.53D-02 DEPred=-1.54D-02 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.89D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.24720 R2 -0.00690 0.24720 A1 0.00000 0.00000 0.02617 A2 0.00000 0.00000 0.00000 0.02617 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02617 0.02617 0.24030 0.25410 RFO step: Lambda= 0.00000000D+00 EMin= 2.61712574D-02 Quartic linear search produced a step of 0.33380. Iteration 1 RMS(Cart)= 0.05006945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.88D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46091 0.01236 0.07081 0.00000 0.07081 2.53172 R2 2.46091 0.01236 0.07081 0.00000 0.07081 2.53172 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012358 0.000450 NO RMS Force 0.008739 0.000300 NO Maximum Displacement 0.070809 0.001800 NO RMS Displacement 0.050069 0.001200 NO Predicted change in Energy=-5.453279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.493171 1.160850 0.000000 2 1 0 0.846554 1.160850 0.000000 3 1 0 -1.832897 1.160850 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 H 1.339726 0.000000 3 H 1.339726 2.679452 0.000000 Stoichiometry BeH2 Framework group D*H[O(Be),C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.339726 3 1 0 0.000000 0.000000 -1.339726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 139.6915569 139.6915569 Standard basis: 3-21G (6D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 0 symmetry adapted cartesian basis functions of B2G symmetry. There are 0 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 2 symmetry adapted cartesian basis functions of B3U symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. 13 basis functions, 21 primitive gaussians, 13 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 3.3574078926 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 13 RedAO= T EigKep= 8.00D-02 NBF= 5 0 0 0 0 4 2 2 NBsUse= 13 1.00D-06 EigRej= -1.00D+00 NBFU= 5 0 0 0 0 4 2 2 Initial guess from the checkpoint file: "beh2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGG) (SGU) Virtual (SGG) (SGG) (SGG) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 7.74D-02 ExpMax= 7.19D+01 ExpMxC= 7.19D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=828100. 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. SCF Done: E(RHF) = -15.6737777645 A.U. after 7 cycles NFock= 7 Conv=0.26D-10 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 4 0.000000000 0.000000000 0.000000000 2 1 -0.000236457 0.000000000 0.000000000 3 1 0.000236457 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236457 RMS 0.000111467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000236457 RMS 0.000167200 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.36D-04 DEPred=-5.45D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.4853D-01 3.0042D-01 Trust test= 1.53D+00 RLast= 1.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.21598 R2 -0.03811 0.21598 A1 0.00000 0.00000 0.02617 A2 0.00000 0.00000 0.00000 0.02617 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02617 0.02617 0.17787 0.25410 RFO step: Lambda= 0.00000000D+00 EMin= 2.61712574D-02 Quartic linear search produced a step of -0.02023. Iteration 1 RMS(Cart)= 0.00101271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.00D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53172 -0.00024 -0.00143 0.00000 -0.00143 2.53028 R2 2.53172 -0.00024 -0.00143 0.00000 -0.00143 2.53028 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.001432 0.001800 YES RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-3.124596D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3397 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.3397 -DE/DX = -0.0002 ! ! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.493171 1.160850 0.000000 2 1 0 0.846554 1.160850 0.000000 3 1 0 -1.832897 1.160850 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 H 1.339726 0.000000 3 H 1.339726 2.679452 0.000000 Stoichiometry BeH2 Framework group D*H[O(Be),C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.339726 3 1 0 0.000000 0.000000 -1.339726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 139.6915569 139.6915569 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGG) (SGU) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -4.64958 -0.48641 -0.44741 Alpha virt. eigenvalues -- 0.08105 0.08105 0.20406 0.27621 0.47429 Alpha virt. eigenvalues -- 0.47429 0.55985 0.63139 1.36275 1.55665 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGG)--O (SGU)--O (PIU)--V (PIU)--V Eigenvalues -- -4.64958 -0.48641 -0.44741 0.08105 0.08105 1 1 Be 1S 0.99197 -0.18202 0.00000 0.00000 0.00000 2 2S 0.08001 0.19200 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.23108 4 2PY 0.00000 0.00000 0.00000 0.23108 0.00000 5 2PZ 0.00000 0.00000 0.35584 0.00000 0.00000 6 3S -0.02989 0.29470 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.84638 8 3PY 0.00000 0.00000 0.00000 0.84638 0.00000 9 3PZ 0.00000 0.00000 0.17761 0.00000 0.00000 10 2 H 1S -0.00307 0.18761 0.20442 0.00000 0.00000 11 2S 0.00205 0.28749 0.25156 0.00000 0.00000 12 3 H 1S -0.00307 0.18761 -0.20442 0.00000 0.00000 13 2S 0.00205 0.28749 -0.25156 0.00000 0.00000 6 7 8 9 10 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.20406 0.27621 0.47429 0.47429 0.55985 1 1 Be 1S -0.10177 0.00000 0.00000 0.00000 -0.02502 2 2S -0.10584 0.00000 0.00000 0.00000 1.64328 3 2PX 0.00000 0.00000 0.00000 1.21523 0.00000 4 2PY 0.00000 0.00000 1.21523 0.00000 0.00000 5 2PZ 0.00000 -0.33943 0.00000 0.00000 0.00000 6 3S 1.77320 0.00000 0.00000 0.00000 -1.07862 7 3PX 0.00000 0.00000 0.00000 -0.90213 0.00000 8 3PY 0.00000 0.00000 -0.90213 0.00000 0.00000 9 3PZ 0.00000 2.11657 0.00000 0.00000 0.00000 10 2 H 1S -0.11446 -0.04464 0.00000 0.00000 0.02698 11 2S -0.95885 -1.10691 0.00000 0.00000 -0.27534 12 3 H 1S -0.11446 0.04464 0.00000 0.00000 0.02698 13 2S -0.95885 1.10691 0.00000 0.00000 -0.27534 11 12 13 (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.63139 1.36275 1.55665 1 1 Be 1S 0.00000 -0.08964 0.00000 2 2S 0.00000 0.18296 0.00000 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 5 2PZ -1.38263 0.00000 0.07358 6 3S 0.00000 -1.02653 0.00000 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ -1.07390 0.00000 -1.32398 10 2 H 1S 0.02816 -0.96770 -1.04347 11 2S 1.60415 1.21440 1.72140 12 3 H 1S -0.02816 -0.96770 1.04347 13 2S -1.60415 1.21440 -1.72140 Density Matrix: 1 2 3 4 5 1 1 Be 1S 2.03427 2 2S 0.08883 0.08653 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25324 6 3S -0.16657 0.10838 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12640 10 2 H 1S -0.07440 0.07155 0.00000 0.00000 0.14548 11 2S -0.10060 0.11073 0.00000 0.00000 0.17903 12 3 H 1S -0.07440 0.07155 0.00000 0.00000 -0.14548 13 2S -0.10060 0.11073 0.00000 0.00000 -0.17903 6 7 8 9 10 6 3S 0.17548 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.06309 10 2 H 1S 0.11076 0.00000 0.00000 0.07261 0.15399 11 2S 0.16932 0.00000 0.00000 0.08936 0.21071 12 3 H 1S 0.11076 0.00000 0.00000 -0.07261 -0.01316 13 2S 0.16932 0.00000 0.00000 -0.08936 0.00501 11 12 13 11 2S 0.29188 12 3 H 1S 0.00501 0.15399 13 2S 0.03874 0.21071 0.29188 Full Mulliken population analysis: 1 2 3 4 5 1 1 Be 1S 2.03427 2 2S 0.01245 0.08653 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25324 6 3S -0.02950 0.08658 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07440 10 2 H 1S -0.00090 0.01695 0.00000 0.00000 0.05512 11 2S -0.01072 0.05668 0.00000 0.00000 0.08636 12 3 H 1S -0.00090 0.01695 0.00000 0.00000 0.05512 13 2S -0.01072 0.05668 0.00000 0.00000 0.08636 6 7 8 9 10 6 3S 0.17548 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.06309 10 2 H 1S 0.02790 0.00000 0.00000 0.02363 0.15399 11 2S 0.10437 0.00000 0.00000 0.05454 0.13610 12 3 H 1S 0.02790 0.00000 0.00000 0.02363 0.00000 13 2S 0.10437 0.00000 0.00000 0.05454 0.00007 11 12 13 11 2S 0.29188 12 3 H 1S 0.00007 0.15399 13 2S 0.00370 0.13610 0.29188 Gross orbital populations: 1 1 1 Be 1S 1.99398 2 2S 0.33283 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.61061 6 3S 0.49710 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.29382 10 2 H 1S 0.41286 11 2S 0.72298 12 3 H 1S 0.41286 13 2S 0.72298 Condensed to atoms (all electrons): 1 2 3 1 Be 2.900479 0.413928 0.413928 2 H 0.413928 0.718068 0.003836 3 H 0.413928 0.003836 0.718068 Mulliken charges: 1 1 Be 0.271664 2 H -0.135832 3 H -0.135832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Be 0.000000 Electronic spatial extent (au): = 31.9222 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= -6.6475 YY= -6.6475 ZZ= -12.3993 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9173 YY= 1.9173 ZZ= -3.8345 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= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.9559 YYYY= -8.9559 ZZZZ= -50.1294 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9853 XXZZ= -9.6468 YYZZ= -9.6468 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.357407892633D+00 E-N=-4.251295540666D+01 KE= 1.561738102667D+01 Symmetry AG KE= 1.457497606200D+01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE= 0.000000000000D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.042404964664D+00 Symmetry B2U KE= 6.919034346506D-34 Symmetry B3U KE= 6.919034346506D-34 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -4.649578 6.701204 2 (SGG)--O -0.486414 0.586284 3 (SGU)--O -0.447406 0.521202 4 (PIU)--V 0.081046 0.254308 5 (PIU)--V 0.081046 0.254308 6 (SGG)--V 0.204056 0.493569 7 (SGU)--V 0.276214 0.407948 8 (PIU)--V 0.474289 1.034383 9 (PIU)--V 0.474289 1.034383 10 (SGG)--V 0.559846 1.005340 11 (SGU)--V 0.631393 1.222963 12 (SGG)--V 1.362745 2.298277 13 (SGU)--V 1.556651 2.491398 Total kinetic energy from orbitals= 1.561738102667D+01 1\1\GINC-FREDZIEGLER\FOpt\RHF\3-21G\Be1H2\FREDZIEGLER\16-Nov-2016\0\\# opt hf/3-21g geom=connectivity pop=full gfprint\\beh2\\0,1\Be,-0.4931 7145,1.16084976,0.\H,0.8465544388,1.16084976,0.\H,-1.8328973388,1.1608 4976,0.\\Version=EM64M-G09RevD.01\State=1-SGG\HF=-15.6737778\RMSD=2.61 8e-11\RMSF=1.115e-04\Dipole=0.,0.,0.\Quadrupole=-2.8508624,1.4254312,1 .4254312,0.,0.,0.\PG=D*H [O(Be1),C*(H1.H1)]\\@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 0 minutes 2.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 22:21:21 2016.