Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254271/Gau-2785.inp" -scrdir="/scratch/webmo-13362/254271/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2786. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 13-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; --- HNa --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na H 1 B1 Variables: B1 1.86 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.86 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 11 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.860000 --------------------------------------------------------------------- Stoichiometry HNa Framework group C*V[C*(HNa)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.155000 2 1 0 0.000000 0.000000 -1.705000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 151.3001151 151.3001151 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 3.1295426314 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 21 RedAO= T EigKep= 1.92D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=907611. 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(RB3LYP) = -162.852513063 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (PI) (PI) (SG) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -38.48571 -2.22654 -1.15863 -1.15863 -1.15589 Alpha occ. eigenvalues -- -0.18644 Alpha virt. eigenvalues -- -0.05702 -0.00392 -0.00392 0.05663 0.07068 Alpha virt. eigenvalues -- 0.12617 0.12617 0.16937 0.34298 0.34298 Alpha virt. eigenvalues -- 0.35084 0.35085 0.46926 0.50172 1.01815 Condensed to atoms (all electrons): 1 2 1 Na 10.455700 0.337619 2 H 0.337619 0.869062 Mulliken charges: 1 1 Na 0.206681 2 H -0.206681 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.000000 Electronic spatial extent (au): = 36.0536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.9195 Tot= 5.9195 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1259 YY= -9.1259 ZZ= -15.0091 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9610 YY= 1.9610 ZZ= -3.9221 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 25.1447 XYY= 0.0000 XXY= 0.0000 XXZ= 6.0016 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.0016 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.0167 YYYY= -22.0167 ZZZZ= -77.3292 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.3389 XXZZ= -14.9369 YYZZ= -14.9369 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.129542631446D+00 E-N=-3.967891834626D+02 KE= 1.621045729342D+02 Symmetry A1 KE= 1.387458424387D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.167936524774D+01 Symmetry B2 KE= 1.167936524774D+01 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 11 0.000000000 0.000000000 -0.002465729 2 1 0.000000000 0.000000000 0.002465729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002465729 RMS 0.001423590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465729 RMS 0.002465729 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 R1 0.07452 ITU= 0 Eigenvalues --- 0.07452 RFO step: Lambda=-8.14958516D-05 EMin= 7.45213438D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02337088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51489 0.00247 0.00000 0.03305 0.03305 3.54794 Item Value Threshold Converged? Maximum Force 0.002466 0.000450 NO RMS Force 0.002466 0.000300 NO Maximum Displacement 0.016526 0.001800 NO RMS Displacement 0.023371 0.001200 NO Predicted change in Energy=-4.079244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -0.008745 2 1 0 0.000000 0.000000 1.868745 --------------------------------------------------------------------- Stoichiometry HNa Framework group C*V[C*(HNa)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.156458 2 1 0 0.000000 0.000000 -1.721033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 148.4943248 148.4943248 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 3.1003888812 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 21 RedAO= T EigKep= 1.92D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 Initial guess from the checkpoint file: "/scratch/webmo-13362/254271/Gau-2786.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 (SG) (SG) (PI) (PI) (SG) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=907611. 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(RB3LYP) = -162.852565084 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0047 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 11 0.000000000 0.000000000 -0.000697100 2 1 0.000000000 0.000000000 0.000697100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697100 RMS 0.000402471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000697100 RMS 0.000697100 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.20D-05 DEPred=-4.08D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 5.0454D-01 9.9154D-02 Trust test= 1.28D+00 RLast= 3.31D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.05351 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05351 RFO step: Lambda= 0.00000000D+00 EMin= 5.35114487D-02 Quartic linear search produced a step of 0.40868. Iteration 1 RMS(Cart)= 0.00955123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.54794 0.00070 0.01351 0.00000 0.01351 3.56145 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.006754 0.001800 NO RMS Displacement 0.009551 0.001200 NO Predicted change in Energy=-4.534433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -0.012319 2 1 0 0.000000 0.000000 1.872319 --------------------------------------------------------------------- Stoichiometry HNa Framework group C*V[C*(HNa)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.157053 2 1 0 0.000000 0.000000 -1.727585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 147.3700748 147.3700748 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 3.0886300659 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 21 RedAO= T EigKep= 1.92D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 Initial guess from the checkpoint file: "/scratch/webmo-13362/254271/Gau-2786.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 (SG) (SG) (PI) (PI) (SG) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=907611. 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(RB3LYP) = -162.852569773 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0047 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 11 0.000000000 0.000000000 0.000000395 2 1 0.000000000 0.000000000 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000395 RMS 0.000000228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000395 RMS 0.000000395 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -4.69D-06 DEPred=-4.53D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 5.0454D-01 4.0522D-02 Trust test= 1.03D+00 RLast= 1.35D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.05164 ITU= 1 1 Eigenvalues --- 0.05164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.86506407D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.99943 0.00057 Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56145 0.00000 -0.00001 0.00000 -0.00001 3.56144 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.510556D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -0.012319 2 1 0 0.000000 0.000000 1.872319 --------------------------------------------------------------------- Stoichiometry HNa Framework group C*V[C*(HNa)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.157053 2 1 0 0.000000 0.000000 -1.727585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 147.3700748 147.3700748 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (PI) (PI) (SG) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -38.48743 -2.22781 -1.15993 -1.15993 -1.15706 Alpha occ. eigenvalues -- -0.18580 Alpha virt. eigenvalues -- -0.05765 -0.00417 -0.00417 0.05683 0.07013 Alpha virt. eigenvalues -- 0.12586 0.12586 0.16767 0.34311 0.34311 Alpha virt. eigenvalues -- 0.35034 0.35034 0.46632 0.50146 1.01588 Condensed to atoms (all electrons): 1 2 1 Na 10.456212 0.336440 2 H 0.336440 0.870909 Mulliken charges: 1 1 Na 0.207348 2 H -0.207348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.000000 Electronic spatial extent (au): = 36.4954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.9667 Tot= 5.9667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1565 YY= -9.1565 ZZ= -15.1359 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9931 YY= 1.9931 ZZ= -3.9862 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 25.6243 XYY= 0.0000 XXY= 0.0000 XXZ= 6.0843 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.0843 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.2846 YYYY= -22.2846 ZZZZ= -79.2111 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4282 XXZZ= -15.2175 YYZZ= -15.2175 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.088630065896D+00 E-N=-3.966857974791D+02 KE= 1.620937857304D+02 Symmetry A1 KE= 1.387341192247D+02 Symmetry A2 KE= 1.504825692018D-52 Symmetry B1 KE= 1.167983325286D+01 Symmetry B2 KE= 1.167983325286D+01 B after Tr= 0.000000 0.000000 0.019400 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Na H,1,B1 Variables: B1=1.8846379 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\H1Na1\BESSELMAN\13-Apr-2018\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\HNa\\0,1\Na,0.,0.,-0. 0123189521\H,0.,0.,1.8723189521\\Version=EM64L-G09RevD.01\State=1-SG\H F=-162.8525698\RMSD=2.988e-09\RMSF=2.280e-07\Dipole=0.,0.,-2.3474727\Q uadrupole=1.481836,1.481836,-2.9636719,0.,0.,0.\PG=C*V [C*(H1Na1)]\\@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 0 minutes 40.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 13 06:11:44 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-13362/254271/Gau-2786.chk" --- HNa --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Na,0,0.,0.,-0.0123189521 H,0,0.,0.,1.8723189521 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8846 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 11 0 0.000000 0.000000 -0.012319 2 1 0 0.000000 0.000000 1.872319 --------------------------------------------------------------------- Stoichiometry HNa Framework group C*V[C*(HNa)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.157053 2 1 0 0.000000 0.000000 -1.727585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 147.3700748 147.3700748 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 3.0886300659 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 21 RedAO= T EigKep= 1.92D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 Initial guess from the checkpoint file: "/scratch/webmo-13362/254271/Gau-2786.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 (SG) (SG) (PI) (PI) (SG) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=907611. 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) = -162.852569773 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 21 NOA= 6 NOB= 6 NVA= 15 NVB= 15 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 3 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=11 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=886473. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.00D-15 1.11D-08 XBig12= 1.13D+02 1.03D+01. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.00D-15 1.11D-08 XBig12= 2.71D+00 9.16D-01. 6 vectors produced by pass 2 Test12= 1.00D-15 1.11D-08 XBig12= 2.10D-03 2.44D-02. 6 vectors produced by pass 3 Test12= 1.00D-15 1.11D-08 XBig12= 6.60D-06 1.93D-03. 4 vectors produced by pass 4 Test12= 1.00D-15 1.11D-08 XBig12= 1.26D-09 1.72D-05. 1 vectors produced by pass 5 Test12= 1.00D-15 1.11D-08 XBig12= 3.36D-13 2.97D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 29 with 6 vectors. Isotropic polarizability for W= 0.000000 42.36 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 (SG) (SG) (PI) (PI) (SG) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -38.48743 -2.22781 -1.15993 -1.15993 -1.15706 Alpha occ. eigenvalues -- -0.18580 Alpha virt. eigenvalues -- -0.05765 -0.00417 -0.00417 0.05683 0.07013 Alpha virt. eigenvalues -- 0.12586 0.12586 0.16767 0.34311 0.34311 Alpha virt. eigenvalues -- 0.35034 0.35034 0.46632 0.50146 1.01588 Condensed to atoms (all electrons): 1 2 1 Na 10.456212 0.336440 2 H 0.336440 0.870909 Mulliken charges: 1 1 Na 0.207348 2 H -0.207348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.000000 APT charges: 1 1 Na 0.571989 2 H -0.571989 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Na 0.000000 Electronic spatial extent (au): = 36.4954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.9667 Tot= 5.9667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1565 YY= -9.1565 ZZ= -15.1359 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9931 YY= 1.9931 ZZ= -3.9862 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 25.6243 XYY= 0.0000 XXY= 0.0000 XXZ= 6.0843 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.0843 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.2846 YYYY= -22.2846 ZZZZ= -79.2111 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4282 XXZZ= -15.2175 YYZZ= -15.2175 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.088630065896D+00 E-N=-3.966857974791D+02 KE= 1.620937857304D+02 Symmetry A1 KE= 1.387341192247D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.167983325286D+01 Symmetry B2 KE= 1.167983325286D+01 Exact polarizability: 38.815 0.000 38.815 0.000 0.000 49.440 Approx polarizability: 36.007 0.000 36.007 0.000 0.000 63.496 PrsmSu: requested number of processors reduced to: 9 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 --- -16.1125 -16.1123 0.0022 0.0030 0.0030 1182.7278 Diagonal vibrational polarizability: 0.0000000 0.0000000 3.0762173 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 SG Frequencies -- 1182.7278 Red. masses -- 1.0500 Frc consts -- 0.8654 IR Inten -- 159.9019 Atom AN X Y Z 1 11 0.00 0.00 0.04 2 1 0.00 0.00 -1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 11 and mass 22.98977 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 23.99759 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 12.246321 12.246321 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 7.07264 Rotational constant (GHZ): 147.370075 Zero-point vibrational energy 7074.3 (Joules/Mol) 1.69079 (Kcal/Mol) Vibrational temperatures: 1701.68 (Kelvin) Zero-point correction= 0.002694 (Hartree/Particle) Thermal correction to Energy= 0.005073 Thermal correction to Enthalpy= 0.006017 Thermal correction to Gibbs Free Energy= -0.015331 Sum of electronic and zero-point Energies= -162.849875 Sum of electronic and thermal Energies= -162.847497 Sum of electronic and thermal Enthalpies= -162.846553 Sum of electronic and thermal Free Energies= -162.867901 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.183 5.184 44.930 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.464 Rotational 0.592 1.987 9.422 Vibrational 1.702 0.216 0.044 Q Log10(Q) Ln(Q) Total Bot 0.112628D+08 7.051645 16.237014 Total V=0 0.195436D+09 8.291005 19.090744 Vib (Bot) 0.578210D-01 -1.237915 -2.850404 Vib (V=0) 0.100333D+01 0.001445 0.003327 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.462069D+07 6.664707 15.346054 Rotational 0.421554D+02 1.624853 3.741363 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.000000000 0.000000000 0.000000395 2 1 0.000000000 0.000000000 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000395 RMS 0.000000228 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000395 RMS 0.000000395 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 R1 0.05111 ITU= 0 Eigenvalues --- 0.05111 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56145 0.00000 0.00000 -0.00001 -0.00001 3.56144 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.526772D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\H1Na1\BESSELMAN\13-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\HNa\\0,1\Na,0.,0.,-0.0123189521\H,0.,0.,1.8723189521\\Version=EM64L -G09RevD.01\State=1-SG\HF=-162.8525698\RMSD=0.000e+00\RMSF=2.281e-07\Z eroPoint=0.0026945\Thermal=0.0050729\Dipole=0.,0.,-2.3474727\DipoleDer iv=0.6590098,0.,0.,0.,0.6590098,0.,0.,0.,0.3979488,-0.6590098,0.,0.,0. ,-0.6590098,0.,0.,0.,-0.3979488\Polar=38.8151517,0.,38.8151515,0.,0.,4 9.4399991\PG=C*V [C*(H1Na1)]\NImag=0\\-0.00000949,0.,-0.00000949,0.,0. ,0.05111085,0.00000949,0.,0.,-0.00000949,0.,0.00000949,0.,0.,-0.000009 49,0.,0.,-0.05111085,0.,0.,0.05111085\\0.,0.,-0.00000040,0.,0.,0.00000 040\\\@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 25.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 13 06:11:47 2018.