Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254191/Gau-6241.inp" -scrdir="/scratch/webmo-13362/254191/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6242. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevD.01 24-Apr-2013 12-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- H2Be ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Be H 1 B1 H 1 B2 2 A1 Variables: B1 1.22 B2 1.22 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.22 estimate D2E/DX2 ! ! R2 R(1,3) 1.22 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.220000 3 1 0 0.000000 0.000000 -1.220000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 H 1.220000 0.000000 3 H 1.220000 2.440000 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 1.220000 3 1 0 0.000000 0.000000 -1.220000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 168.4544142 168.4544142 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 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 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 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. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 3.6868903877 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 19 RedAO= T EigKep= 3.75D-02 NBF= 8 1 1 1 0 4 2 2 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 1 1 0 4 2 2 ExpMin= 8.23D-02 ExpMax= 1.26D+03 ExpMxC= 1.90D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=899895. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -15.9093600121 A.U. after 10 cycles NFock= 10 Conv=0.43D-09 -V/T= 1.9994 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGG) (SGU) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -4.01612 -0.35610 -0.32331 Alpha virt. eigenvalues -- -0.02207 -0.02207 0.10667 0.17320 0.30920 Alpha virt. eigenvalues -- 0.30920 0.31419 0.47106 0.75946 0.82198 Alpha virt. eigenvalues -- 0.82198 0.89235 0.89238 1.25658 1.88562 Alpha virt. eigenvalues -- 2.65080 Condensed to atoms (all electrons): 1 2 3 1 Be 3.177745 0.434848 0.434848 2 H 0.434848 0.532792 0.008639 3 H 0.434848 0.008639 0.532792 Mulliken charges: 1 1 Be -0.047441 2 H 0.023720 3 H 0.023720 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Be 0.000000 Electronic spatial extent (au): = 27.8829 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= -6.3675 YY= -6.3675 ZZ= -10.4704 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3676 YY= 1.3676 ZZ= -2.7353 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= -8.3199 YYYY= -8.3199 ZZZZ= -35.9344 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7733 XXZZ= -7.7303 YYZZ= -7.7303 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.686890387717D+00 E-N=-4.359045133227D+01 KE= 1.591892594799D+01 Symmetry AG KE= 1.473847239023D+01 Symmetry B1G KE=-2.751681265405D-51 Symmetry B2G KE= 4.035128136861D-34 Symmetry B3G KE= 4.035128136861D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.180453557764D+00 Symmetry B2U KE= 8.682294929102D-34 Symmetry B3U KE= 8.682294929102D-34 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000000000 0.000000000 0.042140051 3 1 0.000000000 0.000000000 -0.042140051 ------------------------------------------------------------------- Cartesian Forces: Max 0.042140051 RMS 0.019865011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042140051 RMS 0.029797516 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 0.23261 R2 0.00000 0.23261 A1 0.00000 0.00000 0.02220 A2 0.00000 0.00000 0.00000 0.02220 ITU= 0 Eigenvalues --- 0.02220 0.02220 0.23261 0.23261 RFO step: Lambda=-1.43793370D-02 EMin= 2.22028325D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12064208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.34D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30547 0.04214 0.00000 0.17061 0.17061 2.47608 R2 2.30547 0.04214 0.00000 0.17061 0.17061 2.47608 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 0.042140 0.000450 NO RMS Force 0.029798 0.000300 NO Maximum Displacement 0.170614 0.001800 NO RMS Displacement 0.120642 0.001200 NO Predicted change in Energy=-7.608237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 1.310285 3 1 0 0.000000 0.000000 -1.310285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 H 1.310285 0.000000 3 H 1.310285 2.620570 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 1.310285 3 1 0 0.000000 0.000000 -1.310285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 146.0395909 146.0395909 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 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 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 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. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 3.4328460866 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 19 RedAO= T EigKep= 3.76D-02 NBF= 8 1 1 1 0 4 2 2 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 1 1 0 4 2 2 Initial guess from the checkpoint file: "/scratch/webmo-13362/254191/Gau-6242.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) (DLTG) (SGG) (SGG) (SGG) (DLTG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 8.23D-02 ExpMax= 1.26D+03 ExpMxC= 1.90D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=899895. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -15.9172393398 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000000000 0.000000000 0.006239125 3 1 0.000000000 0.000000000 -0.006239125 ------------------------------------------------------------------- Cartesian Forces: Max 0.006239125 RMS 0.002941152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006239125 RMS 0.004411728 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= -7.88D-03 DEPred=-7.61D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2385D-01 Trust test= 1.04D+00 RLast= 2.41D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.22152 R2 -0.01109 0.22152 A1 0.00000 0.00000 0.02220 A2 0.00000 0.00000 0.00000 0.02220 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02220 0.02220 0.21042 0.23261 RFO step: Lambda= 0.00000000D+00 EMin= 2.22028325D-02 Quartic linear search produced a step of 0.22118. Iteration 1 RMS(Cart)= 0.02668329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.76D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47608 0.00624 0.03774 0.00000 0.03774 2.51382 R2 2.47608 0.00624 0.03774 0.00000 0.03774 2.51382 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 0.006239 0.000450 NO RMS Force 0.004412 0.000300 NO Maximum Displacement 0.037736 0.001800 NO RMS Displacement 0.026683 0.001200 NO Predicted change in Energy=-1.712371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 1.330254 3 1 0 0.000000 0.000000 -1.330254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 H 1.330254 0.000000 3 H 1.330254 2.660508 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 1.330254 3 1 0 0.000000 0.000000 -1.330254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 141.6879846 141.6879846 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 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 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 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. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 3.3813142879 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 19 RedAO= T EigKep= 3.77D-02 NBF= 8 1 1 1 0 4 2 2 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 1 1 0 4 2 2 Initial guess from the checkpoint file: "/scratch/webmo-13362/254191/Gau-6242.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) (DLTG) (SGG) (SGG) (SGG) (DLTG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 8.23D-02 ExpMax= 1.26D+03 ExpMxC= 1.90D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=899895. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -15.9174689346 A.U. after 9 cycles NFock= 9 Conv=0.62D-09 -V/T= 2.0116 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000000000 0.000000000 -0.000069495 3 1 0.000000000 0.000000000 0.000069495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069495 RMS 0.000032760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069495 RMS 0.000049141 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= -2.30D-04 DEPred=-1.71D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 8.4853D-01 1.6010D-01 Trust test= 1.34D+00 RLast= 5.34D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.19990 R2 -0.03272 0.19990 A1 0.00000 0.00000 0.02220 A2 0.00000 0.00000 0.00000 0.02220 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02220 0.02220 0.16718 0.23261 RFO step: Lambda= 0.00000000D+00 EMin= 2.22028325D-02 Quartic linear search produced a step of -0.01147. Iteration 1 RMS(Cart)= 0.00030615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.82D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51382 -0.00007 -0.00043 0.00000 -0.00043 2.51338 R2 2.51382 -0.00007 -0.00043 0.00000 -0.00043 2.51338 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 0.000069 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-2.883923D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3303 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3303 -DE/DX = -0.0001 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.330254 3 1 0 0.000000 0.000000 -1.330254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 H 1.330254 0.000000 3 H 1.330254 2.660508 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 1.330254 3 1 0 0.000000 0.000000 -1.330254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 141.6879846 141.6879846 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGG) (SGU) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -4.03666 -0.34936 -0.31304 Alpha virt. eigenvalues -- -0.02509 -0.02509 0.08710 0.19070 0.30347 Alpha virt. eigenvalues -- 0.30474 0.30474 0.40073 0.75060 0.83015 Alpha virt. eigenvalues -- 0.83015 0.88760 0.88763 1.19524 1.65308 Alpha virt. eigenvalues -- 2.62645 Condensed to atoms (all electrons): 1 2 3 1 Be 3.089943 0.428024 0.428024 2 H 0.428024 0.596957 0.002023 3 H 0.428024 0.002023 0.596957 Mulliken charges: 1 1 Be 0.054008 2 H -0.027004 3 H -0.027004 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Be 0.000000 Electronic spatial extent (au): = 30.6440 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= -6.5869 YY= -6.5869 ZZ= -11.0442 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4858 YY= 1.4858 ZZ= -2.9715 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= -8.7603 YYYY= -8.7603 ZZZZ= -42.0705 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9201 XXZZ= -8.8436 YYZZ= -8.8436 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.381314287888D+00 E-N=-4.283266376493D+01 KE= 1.573534227248D+01 Symmetry AG KE= 1.464344214520D+01 Symmetry B1G KE= 2.751681265405D-51 Symmetry B2G KE= 3.782478053944D-34 Symmetry B3G KE= 3.782478053944D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.091900127278D+00 Symmetry B2U KE= 7.367408121439D-34 Symmetry B3U KE= 7.367408121439D-34 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Be H,1,B1 H,1,B2,2,A1 Variables: B1=1.33025383 B2=1.33025383 A1=180. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\Be1H2\BESSELMAN\12-Apr-2018\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\H2Be\\0,1\Be,0.,0.,0. \H,0.,0.,1.3302538274\H,0.,0.,-1.3302538274\\Version=EM64L-G09RevD.01\ State=1-SGG\HF=-15.9174689\RMSD=6.175e-10\RMSF=3.276e-05\Dipole=0.,0., 0.\Quadrupole=1.1046271,1.1046271,-2.2092543,0.,0.,0.\PG=D*H [O(Be1),C *(H1.H1)]\\@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 0 minutes 34.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 16:51:57 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/254191/Gau-6242.chk" ---- H2Be ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Be,0,0.,0.,0. H,0,0.,0.,1.3302538274 H,0,0.,0.,-1.3302538274 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3303 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3303 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 1.330254 3 1 0 0.000000 0.000000 -1.330254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 H 1.330254 0.000000 3 H 1.330254 2.660508 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 1.330254 3 1 0 0.000000 0.000000 -1.330254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 141.6879846 141.6879846 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 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 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 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. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 3.3813142879 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 19 RedAO= T EigKep= 3.77D-02 NBF= 8 1 1 1 0 4 2 2 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 1 1 0 4 2 2 Initial guess from the checkpoint file: "/scratch/webmo-13362/254191/Gau-6242.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 (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=899895. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -15.9174689346 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0116 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 3 NBE= 3 NFC= 0 NFV= 0 NROrb= 19 NOA= 3 NOB= 3 NVA= 16 NVB= 16 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=879041. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.33D-16 1.11D-08 XBig12= 1.20D+01 3.40D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.33D-16 1.11D-08 XBig12= 4.69D-02 1.54D-01. 7 vectors produced by pass 2 Test12= 5.33D-16 1.11D-08 XBig12= 3.27D-05 3.14D-03. 5 vectors produced by pass 3 Test12= 5.33D-16 1.11D-08 XBig12= 9.49D-09 6.21D-05. 2 vectors produced by pass 4 Test12= 5.33D-16 1.11D-08 XBig12= 1.76D-11 2.43D-06. 1 vectors produced by pass 5 Test12= 5.33D-16 1.11D-08 XBig12= 3.60D-14 1.17D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 33 with 9 vectors. Isotropic polarizability for W= 0.000000 15.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGG) (SGU) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -4.03666 -0.34936 -0.31304 Alpha virt. eigenvalues -- -0.02509 -0.02509 0.08710 0.19070 0.30347 Alpha virt. eigenvalues -- 0.30474 0.30474 0.40073 0.75060 0.83015 Alpha virt. eigenvalues -- 0.83015 0.88760 0.88763 1.19524 1.65308 Alpha virt. eigenvalues -- 2.62645 Condensed to atoms (all electrons): 1 2 3 1 Be 3.089943 0.428024 0.428024 2 H 0.428024 0.596957 0.002023 3 H 0.428024 0.002023 0.596957 Mulliken charges: 1 1 Be 0.054008 2 H -0.027004 3 H -0.027004 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Be 0.000000 APT charges: 1 1 Be 0.644954 2 H -0.322477 3 H -0.322477 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Be 0.000000 Electronic spatial extent (au): = 30.6440 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= -6.5869 YY= -6.5869 ZZ= -11.0442 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4858 YY= 1.4858 ZZ= -2.9715 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= -8.7603 YYYY= -8.7603 ZZZZ= -42.0705 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9201 XXZZ= -8.8436 YYZZ= -8.8436 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.381314287888D+00 E-N=-4.283266376493D+01 KE= 1.573534227248D+01 Symmetry AG KE= 1.464344214520D+01 Symmetry B1G KE=-5.503362530810D-51 Symmetry B2G KE= 3.782478053944D-34 Symmetry B3G KE= 3.782478053944D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.091900127278D+00 Symmetry B2U KE= 7.367408121439D-34 Symmetry B3U KE= 7.367408121439D-34 Exact polarizability: 14.836 0.000 14.836 0.000 0.000 16.208 Approx polarizability: 16.852 0.000 16.852 0.000 0.000 17.944 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 0.0001 0.0001 20.7793 20.7793 743.1326 Low frequencies --- 743.1326 2051.3412 2282.3250 Diagonal vibrational polarizability: 12.5623842 12.5623842 1.1559932 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 PIU PIU SGG Frequencies -- 743.1326 743.1326 2051.3412 Red. masses -- 1.2031 1.2031 1.0078 Frc consts -- 0.3915 0.3915 2.4987 IR Inten -- 257.7933 257.7933 0.0000 Atom AN X Y Z X Y Z X Y Z 1 4 0.00 0.16 0.00 0.16 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.70 0.00 -0.70 0.00 0.00 0.00 0.00 0.71 3 1 0.00 -0.70 0.00 -0.70 0.00 0.00 0.00 0.00 -0.71 4 SGU Frequencies -- 2282.3250 Red. masses -- 1.2031 Frc consts -- 3.6925 IR Inten -- 223.7573 Atom AN X Y Z 1 4 0.00 0.00 0.16 2 1 0.00 0.00 -0.70 3 1 0.00 0.00 -0.70 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 4 and mass 9.01218 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 11.02783 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 12.737433 12.737433 X 0.000000 1.000000 0.000000 Y 0.000000 0.000000 1.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 6.79994 Rotational constant (GHZ): 141.687985 Zero-point vibrational energy 34810.9 (Joules/Mol) 8.32001 (Kcal/Mol) Vibrational temperatures: 1069.20 1069.20 2951.42 3283.75 (Kelvin) Zero-point correction= 0.013259 (Hartree/Particle) Thermal correction to Energy= 0.015813 Thermal correction to Enthalpy= 0.016757 Thermal correction to Gibbs Free Energy= -0.003098 Sum of electronic and zero-point Energies= -15.904210 Sum of electronic and thermal Energies= -15.901656 Sum of electronic and thermal Enthalpies= -15.900712 Sum of electronic and thermal Free Energies= -15.920567 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.923 6.480 41.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.146 Rotational 0.592 1.987 8.123 Vibrational 8.442 1.512 0.519 Q Log10(Q) Ln(Q) Total Bot 0.266024D+02 1.424921 3.281003 Total V=0 0.333829D+08 7.523524 17.323553 Vib (Bot) 0.843007D-06 -6.074169 -13.986290 Vib (V=0) 0.105787D+01 0.024433 0.056260 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.143943D+07 6.158190 14.179758 Rotational 0.219230D+02 1.340900 3.087535 ***** 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 0.000000000 0.000000000 -0.000069495 3 1 0.000000000 0.000000000 0.000069495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069495 RMS 0.000032760 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069495 RMS 0.000049141 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 A2 R1 0.16142 R2 -0.00093 0.16142 A1 0.00000 0.00000 0.05430 A2 0.00000 0.00000 0.00000 0.05430 ITU= 0 Eigenvalues --- 0.05430 0.05430 0.16049 0.16236 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.85D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51382 -0.00007 0.00000 -0.00043 -0.00043 2.51338 R2 2.51382 -0.00007 0.00000 -0.00043 -0.00043 2.51338 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 0.000069 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-3.009263D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3303 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3303 -DE/DX = -0.0001 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\Be1H2\BESSELMAN\12-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\H2Be\\0,1\Be,0.,0.,0.\H,0.,0.,1.3302538274\H,0.,0.,-1.3302538274\\V ersion=EM64L-G09RevD.01\State=1-SGG\HF=-15.9174689\RMSD=0.000e+00\RMSF =3.276e-05\ZeroPoint=0.0132588\Thermal=0.0158129\Dipole=0.,0.,0.\Dipol eDeriv=0.6599904,0.,0.,0.,0.6599904,0.,0.,0.,0.6148801,-0.3299952,0.,0 .,0.,-0.3299952,0.,0.,0.,-0.30744,-0.3299952,0.,0.,0.,-0.3299952,0.,0. ,0.,-0.30744\Polar=14.8355769,0.,14.8355769,0.,0.,16.2075757\PG=D*H [O (Be1),C*(H1.H1)]\NImag=0\\0.03442540,0.,0.03442540,0.,0.,0.32471428,-0 .01721270,0.,0.,0.00861458,0.,-0.01721270,0.,0.,0.00861458,0.,0.,-0.16 235714,0.,0.,0.16142439,-0.01721270,0.,0.,0.00859812,0.,0.,0.00861458, 0.,-0.01721270,0.,0.,0.00859812,0.,0.,0.00861458,0.,0.,-0.16235714,0., 0.,0.00093275,0.,0.,0.16142439\\0.,0.,0.,0.,0.,0.00006950,0.,0.,-0.000 06950\\\@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 19.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 16:51:59 2018.