Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395517/Gau-305371.inp" -scrdir="/scratch/webmo-1704971/395517/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 305373. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 6-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ --------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=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; -- H2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 B1 Variables: B1 0.741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.741 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 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 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.741000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[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 1 0 0.000000 0.000000 0.370500 2 1 0 0.000000 0.000000 -0.370500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1826.5250645 1826.5250645 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 4 symmetry adapted cartesian basis functions of AG symmetry. There are 0 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 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 4 symmetry adapted basis functions of AG symmetry. There are 0 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 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 16 primitive gaussians, 12 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7141392860 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 0.7139986911 Hartrees. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.65D-02 NBF= 4 0 1 1 0 4 1 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 1 0 4 1 1 ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 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 (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=13804977. 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) = -1.17970490839 A.U. after 6 cycles NFock= 6 Conv=0.62D-09 -V/T= 2.0352 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43460 Alpha virt. eigenvalues -- 0.05800 0.19674 0.47093 1.08483 1.08483 Alpha virt. eigenvalues -- 1.55269 1.82891 1.82891 1.94112 2.37707 Alpha virt. eigenvalues -- 3.32779 Condensed to atoms (all electrons): 1 2 1 H 0.584337 0.415663 2 H 0.415663 0.584337 Mulliken charges: 1 1 H -0.000000 2 H -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.2549 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= -2.1008 YY= -2.1008 ZZ= -1.5476 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1844 YY= -0.1844 ZZ= 0.3688 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= -2.1727 YYYY= -2.1727 ZZZZ= -3.0564 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.7242 XXZZ= -0.8876 YYZZ= -0.8876 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.139986911047D-01 E-N=-3.642693601434D+00 KE= 1.139546894940D+00 Symmetry AG KE= 1.139546894940D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 3.039192303243D-34 Symmetry B3G KE= 3.039192303243D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.384911833621D-31 Symmetry B2U KE= 6.278295623536D-35 Symmetry B3U KE= 6.278295623536D-35 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 1 0.000000000 0.000000000 -0.002291861 2 1 -0.000000000 -0.000000000 0.002291861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002291861 RMS 0.001323207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002291861 RMS 0.002291861 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 0.39005 ITU= 0 Eigenvalues --- 0.39005 RFO step: Lambda=-1.34662141D-05 EMin= 3.90046313D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00415472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.80D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40029 0.00229 0.00000 0.00588 0.00588 1.40616 Item Value Threshold Converged? Maximum Force 0.002292 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.002938 0.001800 NO RMS Displacement 0.004155 0.001200 NO Predicted change in Energy=-6.733339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.001555 2 1 0 0.000000 0.000000 0.742555 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[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 1 0 0.000000 0.000000 0.372055 2 1 0 0.000000 0.000000 -0.372055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1811.2926440 1811.2926440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 4 symmetry adapted cartesian basis functions of AG symmetry. There are 0 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 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 4 symmetry adapted basis functions of AG symmetry. There are 0 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 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 16 primitive gaussians, 12 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7111552469 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 0.7110144313 Hartrees. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.67D-02 NBF= 4 0 1 1 0 4 1 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 1 0 4 1 1 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395517/Gau-305373.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) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=13804977. 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) = -1.17971186825 A.U. after 4 cycles NFock= 4 Conv=0.12D-09 -V/T= 2.0380 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 1 0.000000000 0.000000000 -0.000084551 2 1 -0.000000000 -0.000000000 0.000084551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084551 RMS 0.000048816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000084551 RMS 0.000084551 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= -6.96D-06 DEPred=-6.73D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-03 DXNew= 5.0454D-01 1.7627D-02 Trust test= 1.03D+00 RLast= 5.88D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.37567 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.37567 RFO step: Lambda= 0.00000000D+00 EMin= 3.75669762D-01 Quartic linear search produced a step of 0.03871. Iteration 1 RMS(Cart)= 0.00016082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.96D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40616 0.00008 0.00023 0.00000 0.00023 1.40639 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-9.513776D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7441 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.001555 2 1 0 0.000000 0.000000 0.742555 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[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 1 0 0.000000 0.000000 0.372055 2 1 0 0.000000 0.000000 -0.372055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1811.2926440 1811.2926440 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43396 Alpha virt. eigenvalues -- 0.05740 0.19694 0.46984 1.08462 1.08462 Alpha virt. eigenvalues -- 1.55111 1.82677 1.82677 1.94574 2.37712 Alpha virt. eigenvalues -- 3.31132 Condensed to atoms (all electrons): 1 2 1 H 0.584859 0.415141 2 H 0.415141 0.584859 Mulliken charges: 1 1 H -0.000000 2 H -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.2700 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= -2.1051 YY= -2.1051 ZZ= -1.5483 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1856 YY= -0.1856 ZZ= 0.3712 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= -2.1804 YYYY= -2.1804 ZZZZ= -3.0741 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.7268 XXZZ= -0.8921 YYZZ= -0.8921 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.110144312586D-01 E-N=-3.635628832098D+00 KE= 1.136569171925D+00 Symmetry AG KE= 1.136569171925D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 3.013737691820D-34 Symmetry B3G KE= 3.013737691820D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.398979810840D-31 Symmetry B2U KE= 6.269222299324D-35 Symmetry B3U KE= 6.269222299324D-35 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: H H,1,B1 Variables: B1=0.74410927 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\H2\ESSELMAN\06-Aug-2026 \0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\H2\\0,1 \H,0.,0.,-0.0015546345\H,0.,0.,0.7425546345\\Version=ES64L-G16RevC.01\ State=1-SGG\HF=-1.1797119\RMSD=1.155e-10\RMSF=4.882e-05\Dipole=0.,0.,0 .\Quadrupole=-0.1379964,-0.1379964,0.2759928,0.,0.,0.\PG=D*H [C*(H1.H1 )]\\@ The archive entry for this job was punched. DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 38.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 18:00:23 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/395517/Gau-305373.chk" -- H2 -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,0.,0.,-0.0015546345 H,0,0.,0.,0.7425546345 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7441 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 1 0 0.000000 0.000000 -0.001555 2 1 0 0.000000 0.000000 0.742555 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[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 1 0 0.000000 0.000000 0.372055 2 1 0 0.000000 0.000000 -0.372055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1811.2926440 1811.2926440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 4 symmetry adapted cartesian basis functions of AG symmetry. There are 0 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 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 4 symmetry adapted basis functions of AG symmetry. There are 0 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 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 16 primitive gaussians, 12 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7111552469 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 0.7110144313 Hartrees. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.67D-02 NBF= 4 0 1 1 0 4 1 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 1 0 4 1 1 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395517/Gau-305373.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) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=13804977. 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) = -1.17971186825 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0380 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 12 NOA= 1 NOB= 1 NVA= 11 NVB= 11 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=13750852. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 1.83D-16 1.67D-08 XBig12= 4.03D+00 1.97D+00. AX will form 6 AO Fock derivatives at one time. 2 vectors produced by pass 1 Test12= 1.83D-16 1.67D-08 XBig12= 8.60D-02 2.74D-01. 2 vectors produced by pass 2 Test12= 1.83D-16 1.67D-08 XBig12= 1.30D-05 2.75D-03. 1 vectors produced by pass 3 Test12= 1.83D-16 1.67D-08 XBig12= 1.58D-10 1.02D-05. InvSVY: IOpt=1 It= 1 EMax= 1.66D-17 Solved reduced A of dimension 11 with 6 vectors. Isotropic polarizability for W= 0.000000 3.03 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) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43396 Alpha virt. eigenvalues -- 0.05740 0.19694 0.46984 1.08462 1.08462 Alpha virt. eigenvalues -- 1.55111 1.82677 1.82677 1.94574 2.37712 Alpha virt. eigenvalues -- 3.31132 Condensed to atoms (all electrons): 1 2 1 H 0.584859 0.415141 2 H 0.415141 0.584859 Mulliken charges: 1 1 H -0.000000 2 H -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 APT charges: 1 1 H -0.000000 2 H -0.000000 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.2700 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= -2.1051 YY= -2.1051 ZZ= -1.5483 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1856 YY= -0.1856 ZZ= 0.3712 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= -2.1804 YYYY= -2.1804 ZZZZ= -3.0741 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.7268 XXZZ= -0.8921 YYZZ= -0.8921 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.110144312586D-01 E-N=-3.635628832098D+00 KE= 1.136569171925D+00 Symmetry AG KE= 1.136569171925D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 3.013737691820D-34 Symmetry B3G KE= 3.013737691820D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.398979810840D-31 Symmetry B2U KE= 6.269222299324D-35 Symmetry B3U KE= 6.269222299324D-35 Exact polarizability: 1.096 0.000 1.096 -0.000 0.000 6.896 Approx polarizability: 1.162 -0.000 1.162 -0.000 -0.000 8.196 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -56.1550 -56.1550 -0.0001 -0.0001 -0.0000 4416.2209 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 4416.2209 Red. masses -- 1.0078 Frc consts -- 11.5808 IR Inten -- 0.0000 Atom AN X Y Z 1 1 -0.00 0.00 0.71 2 1 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 2.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- -0.000000 0.996383 0.996383 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) 86.92834 Rotational constant (GHZ): 1811.292644 Zero-point vibrational energy 26414.9 (Joules/Mol) 6.31330 (Kcal/Mol) Vibrational temperatures: 6353.96 (Kelvin) Zero-point correction= 0.010061 (Hartree/Particle) Thermal correction to Energy= 0.012421 Thermal correction to Enthalpy= 0.013366 Thermal correction to Gibbs Free Energy= -0.001430 Sum of electronic and zero-point Energies= -1.169651 Sum of electronic and thermal Energies= -1.167291 Sum of electronic and thermal Enthalpies= -1.166346 Sum of electronic and thermal Free Energies= -1.181142 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.795 4.968 31.139 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 28.080 Rotational 0.592 1.987 3.059 Vibrational 6.313 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.454606D+01 0.657635 1.514261 Total V=0 0.192895D+06 5.285320 12.169899 Vib (Bot) 0.235676D-04 -4.627685 -10.655638 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112480D+06 5.051077 11.630534 Rotational 0.171492D+01 0.234243 0.539365 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000000000 -0.000084551 2 1 -0.000000000 0.000000000 0.000084551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084551 RMS 0.000048816 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084551 RMS 0.000084551 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 0.37192 ITU= 0 Eigenvalues --- 0.37192 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.96D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40616 0.00008 0.00000 0.00023 0.00023 1.40639 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-9.610788D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7441 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.302950D+01 0.448926D+00 0.499498D+00 aniso 0.579987D+01 0.859453D+00 0.956270D+00 xx 0.109621D+01 0.162442D+00 0.180741D+00 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.109621D+01 0.162442D+00 0.180741D+00 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.689609D+01 0.102189D+01 0.113701D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\H2\ESSELMAN\06-Aug-2026 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d, p) Freq\\H2\\0,1\H,0.,0.,-0.0015546345\H,0.,0.,0.7425546345\\Version=E S64L-G16RevC.01\State=1-SGG\HF=-1.1797119\RMSD=0.000e+00\RMSF=4.882e-0 5\ZeroPoint=0.0100609\Thermal=0.0124214\ETot=-1.1672905\HTot=-1.166346 3\GTot=-1.1811416\Dipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\Polar=1.0962136,0.,1.0962136,0.,0.,6.896 0873\Quadrupole=-0.1379964,-0.1379964,0.2759928,0.,0.,0.\PG=D*H [C*(H1 .H1)]\NImag=0\\-0.00006013,0.,-0.00006013,0.,0.,0.37191883,0.00006013, 0.,0.,-0.00006013,0.,0.00006013,0.,0.,-0.00006013,0.,0.,-0.37191883,0. ,0.,0.37191883\\0.,0.,0.00008455,0.,0.,-0.00008455\\\@ The archive entry for this job was punched. YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 18:00:26 2026.