Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/nf710/Gaussian Jobs/Gau-4085.inp" -scrdir="/Users/nf710/Gaussian Jobs/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 4103. 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: EM64M-G09RevD.01 24-Apr-2013 28-Nov-2018 ****************************************** %chk=LiHHF.chk -------------------------------------------------- # opt hf/sto-3g geom=connectivity gfprint pop=full -------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/6=3,11=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; 3/6=3,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Li -2.77879 0.12121 0. H -4.30879 0.12121 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 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 3 0 -2.778788 0.121212 0.000000 2 1 0 -4.308788 0.121212 0.000000 --------------------------------------------------------------------- Stoichiometry HLi Framework group C*V[C*(HLi)] 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 3 0 0.000000 0.000000 0.382500 2 1 0 0.000000 0.000000 -1.147500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 244.9858642 244.9858642 Standard basis: STO-3G (5D, 7F) AO basis set (Overlap normalization): Atom Li1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.722820245829 0.1611957475D+02 0.1543289673D+00 0.2936200663D+01 0.5353281423D+00 0.7946504870D+00 0.4446345422D+00 Atom Li1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 0.722820245829 0.6362897469D+00 -0.9996722919D-01 0.1559162750D+00 0.1478600533D+00 0.3995128261D+00 0.6076837186D+00 0.4808867840D-01 0.7001154689D+00 0.3919573931D+00 Atom H2 Shell 3 S 3 bf 6 - 6 0.000000000000 0.000000000000 -2.168460737486 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 There are 4 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 1 symmetry adapted cartesian basis functions of B1 symmetry. There are 1 symmetry adapted cartesian basis functions of B2 symmetry. There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 1 symmetry adapted basis functions of B2 symmetry. 6 basis functions, 18 primitive gaussians, 6 cartesian basis functions 2 alpha electrons 2 beta electrons nuclear repulsion energy 1.0376023698 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 6 RedAO= T EigKep= 6.55D-01 NBF= 4 0 1 1 NBsUse= 6 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 1 ExpMin= 4.81D-02 ExpMax= 1.61D+01 ExpMxC= 1.61D+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 (SG) (SG) Virtual (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=822223. 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) = -7.86330713128 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 1.9863 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) Virtual (SG) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -2.34732 -0.29113 Alpha virt. eigenvalues -- 0.07879 0.16384 0.16384 0.56664 Molecular Orbital Coefficients: 1 2 3 4 5 O O V V V Eigenvalues -- -2.34732 -0.29113 0.07879 0.16384 0.16384 1 1 Li 1S 0.99116 -0.17208 -0.20910 0.00000 0.00000 2 2S 0.03224 0.44890 0.80077 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 1.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 1.00000 5 2PZ 0.00690 -0.34848 0.61272 0.00000 0.00000 6 2 H 1S 0.00613 0.54536 -0.13548 0.00000 0.00000 6 V Eigenvalues -- 0.56664 1 1 Li 1S 0.08376 2 2S -0.73115 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 1.00100 6 2 H 1S 1.22151 Density Matrix: 1 2 3 4 5 1 1 Li 1S 2.02403 2 2S -0.09057 0.40510 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.13360 -0.31242 0.00000 0.00000 0.24297 6 2 H 1S -0.17553 0.49002 0.00000 0.00000 -0.38000 6 6 2 H 1S 0.59491 Full Mulliken population analysis: 1 2 3 4 5 1 1 Li 1S 2.02403 2 2S -0.02184 0.40510 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 0.24297 6 2 H 1S -0.01355 0.20227 0.00000 0.00000 0.19962 6 6 2 H 1S 0.59491 Gross orbital populations: 1 1 1 Li 1S 1.98864 2 2S 0.58553 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.44259 6 2 H 1S 0.98325 Condensed to atoms (all electrons): 1 2 1 Li 2.628415 0.388339 2 H 0.388339 0.594907 Mulliken charges: 1 1 Li -0.016754 2 H 0.016754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Li 0.000000 Electronic spatial extent (au): = 17.8493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.8428 Tot= 4.8428 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2448 YY= -5.2448 ZZ= -5.0854 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0532 YY= -0.0532 ZZ= 0.1063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 9.6358 XYY= 0.0000 XXY= 0.0000 XXZ= 3.3424 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.3424 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.3027 YYYY= -12.3027 ZZZZ= -22.7665 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1009 XXZZ= -5.8211 YYZZ= -5.8211 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.037602369784D+00 E-N=-2.049738712759D+01 KE= 7.972467528265D+00 Symmetry A1 KE= 7.972467528265D+00 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -2.347321 3.512513 2 O -0.291129 0.473721 3 V 0.078785 0.374705 4 V 0.163837 0.319682 5 V 0.163837 0.319682 6 V 0.566644 1.107586 Total kinetic energy from orbitals= 7.972467528265D+00 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 3 -0.004099236 0.000000000 0.000000000 2 1 0.004099236 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004099236 RMS 0.002366695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004099236 RMS 0.004099236 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 0.10591 ITU= 0 Eigenvalues --- 0.10591 RFO step: Lambda=-1.58430876D-04 EMin= 1.05905085D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02732888 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 2.89128 -0.00410 0.00000 -0.03865 -0.03865 2.85263 Item Value Threshold Converged? Maximum Force 0.004099 0.000450 NO RMS Force 0.004099 0.000300 NO Maximum Displacement 0.019324 0.001800 NO RMS Displacement 0.027329 0.001200 NO Predicted change in Energy=-7.933376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 -2.789014 0.121212 0.000000 2 1 0 -4.298562 0.121212 0.000000 --------------------------------------------------------------------- Stoichiometry HLi Framework group C*V[C*(HLi)] 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 3 0 0.000000 0.000000 0.377387 2 1 0 0.000000 0.000000 -1.132161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 251.6692150 251.6692150 Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 1 symmetry adapted cartesian basis functions of B1 symmetry. There are 1 symmetry adapted cartesian basis functions of B2 symmetry. There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 1 symmetry adapted basis functions of B2 symmetry. 6 basis functions, 18 primitive gaussians, 6 cartesian basis functions 2 alpha electrons 2 beta electrons nuclear repulsion energy 1.0516603229 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 6 RedAO= T EigKep= 6.44D-01 NBF= 4 0 1 1 NBsUse= 6 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 1 Initial guess from the checkpoint file: "LiHHF.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) Virtual (SG) (SG) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=822223. 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) = -7.86338180883 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 1.9856 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 3 0.000277951 0.000000000 0.000000000 2 1 -0.000277951 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277951 RMS 0.000160475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000277951 RMS 0.000277951 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= -7.47D-05 DEPred=-7.93D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 5.0454D-01 1.1595D-01 Trust test= 9.41D-01 RLast= 3.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.11326 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11326 RFO step: Lambda= 0.00000000D+00 EMin= 1.13255218D-01 Quartic linear search produced a step of -0.06178. Iteration 1 RMS(Cart)= 0.00168836 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 2.85263 0.00028 0.00239 0.00000 0.00239 2.85502 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000278 0.000300 YES Maximum Displacement 0.001194 0.001800 YES RMS Displacement 0.001688 0.001200 NO Predicted change in Energy=-3.408239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 -2.788382 0.121212 0.000000 2 1 0 -4.299194 0.121212 0.000000 --------------------------------------------------------------------- Stoichiometry HLi Framework group C*V[C*(HLi)] 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 3 0 0.000000 0.000000 0.377703 2 1 0 0.000000 0.000000 -1.133109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 251.2484400 251.2484400 Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 1 symmetry adapted cartesian basis functions of B1 symmetry. There are 1 symmetry adapted cartesian basis functions of B2 symmetry. There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 1 symmetry adapted basis functions of B2 symmetry. 6 basis functions, 18 primitive gaussians, 6 cartesian basis functions 2 alpha electrons 2 beta electrons nuclear repulsion energy 1.0507808006 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 6 RedAO= T EigKep= 6.45D-01 NBF= 4 0 1 1 NBsUse= 6 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 1 Initial guess from the checkpoint file: "LiHHF.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) Virtual (SG) (SG) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=822223. 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) = -7.86338214042 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 1.9856 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 3 -0.000000033 0.000000000 0.000000000 2 1 0.000000033 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000033 RMS 0.000000019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000033 RMS 0.000000033 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= -3.32D-07 DEPred=-3.41D-07 R= 9.73D-01 Trust test= 9.73D-01 RLast= 2.39D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.11642 ITU= 0 1 Eigenvalues --- 0.11642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.13638004D-15. DidBck=F Rises=F RFO-DIIS coefs: 0.99988 0.00012 Iteration 1 RMS(Cart)= 0.00000020 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 2.85502 0.00000 0.00000 0.00000 0.00000 2.85502 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-4.592076D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5108 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 -2.788382 0.121212 0.000000 2 1 0 -4.299194 0.121212 0.000000 --------------------------------------------------------------------- Stoichiometry HLi Framework group C*V[C*(HLi)] 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 3 0 0.000000 0.000000 0.377703 2 1 0 0.000000 0.000000 -1.133109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 251.2484400 251.2484400 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) Virtual (SG) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -2.34700 -0.29269 Alpha virt. eigenvalues -- 0.07892 0.16378 0.16378 0.57158 Molecular Orbital Coefficients: 1 2 3 4 5 O O V V V Eigenvalues -- -2.34700 -0.29269 0.07892 0.16378 0.16378 1 1 Li 1S 0.99113 -0.17360 -0.20882 0.00000 0.00000 2 2S 0.03209 0.44710 0.80119 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 1.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 1.00000 5 2PZ 0.00708 -0.34915 0.61278 0.00000 0.00000 6 2 H 1S 0.00669 0.54449 -0.13436 0.00000 0.00000 6 V Eigenvalues -- 0.57158 1 1 Li 1S 0.08062 2 2S -0.73911 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 1.00701 6 2 H 1S 1.23172 Density Matrix: 1 2 3 4 5 1 1 Li 1S 2.02496 2 2S -0.09163 0.40185 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.13526 -0.31175 0.00000 0.00000 0.24391 6 2 H 1S -0.17579 0.48730 0.00000 0.00000 -0.38012 6 6 2 H 1S 0.59302 Full Mulliken population analysis: 1 2 3 4 5 1 1 Li 1S 2.02496 2 2S -0.02210 0.40185 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 0.24391 6 2 H 1S -0.01413 0.20348 0.00000 0.00000 0.20087 6 6 2 H 1S 0.59302 Gross orbital populations: 1 1 1 Li 1S 1.98873 2 2S 0.58324 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.44479 6 2 H 1S 0.98324 Condensed to atoms (all electrons): 1 2 1 Li 2.626533 0.390223 2 H 0.390223 0.593021 Mulliken charges: 1 1 Li -0.016756 2 H 0.016756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Li 0.000000 Electronic spatial extent (au): = 17.7065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.8390 Tot= 4.8390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2344 YY= -5.2344 ZZ= -5.1243 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0367 YY= -0.0367 ZZ= 0.0734 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 9.6326 XYY= 0.0000 XXY= 0.0000 XXZ= 3.3424 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.3424 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.2541 YYYY= -12.2541 ZZZZ= -22.6582 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.0847 XXZZ= -5.7880 YYZZ= -5.7880 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.050780800579D+00 E-N=-2.052684869800D+01 KE= 7.977905187538D+00 Symmetry A1 KE= 7.977905187538D+00 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -2.347000 3.512281 2 O -0.292691 0.476672 3 V 0.078921 0.374255 4 V 0.163784 0.319682 5 V 0.163784 0.319682 6 V 0.571577 1.113148 Total kinetic energy from orbitals= 7.977905187538D+00 1\1\GINC-CH-NF710\FOpt\RHF\STO-3G\H1Li1\NF710\28-Nov-2018\0\\# opt hf/ sto-3g geom=connectivity gfprint pop=full\\Title Card Required\\0,1\Li ,-2.7883821236,0.12121212,0.\H,-4.2991935364,0.12121212,0.\\Version=EM 64M-G09RevD.01\State=1-SG\HF=-7.8633821\RMSD=4.323e-09\RMSF=1.888e-08\ Dipole=1.9038287,0.,0.\Quadrupole=0.0546002,-0.0273001,-0.0273001,0.,0 .,0.\PG=C*V [C*(H1Li1)]\\@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 1.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 28 11:09:41 2018.