Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395518/Gau-306209.inp" -scrdir="/scratch/webmo-1704971/395518/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 306210. 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). 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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) SP GFINPUT POP=(FULL,NBORead) EmpiricalDispersi on=GD3BJ ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -- H2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 B1 Variables: B1 0.74411 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 0.744110 --------------------------------------------------------------------- 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 1811.2890855 1811.2890855 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 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 0.7111545483 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 = 0.7110137326 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 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) = -1.17971186836 A.U. after 6 cycles NFock= 6 Conv=0.57D-09 -V/T= 2.0380 ********************************************************************** 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 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.43396 0.05740 0.19694 0.46984 1.08462 1 1 H 1S 0.19684 0.09188 -0.07690 -0.13259 0.00000 2 2S 0.27296 0.02902 -0.68047 -1.88053 0.00000 3 3S 0.14280 2.06846 0.83225 2.45747 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.58195 6 4PZ -0.01893 0.05815 0.00930 0.12933 0.00000 7 2 H 1S 0.19684 -0.09188 -0.07690 0.13259 0.00000 8 2S 0.27296 -0.02902 -0.68047 1.88053 0.00000 9 3S 0.14280 -2.06846 0.83225 -2.45747 0.00000 10 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 0.58195 12 4PZ 0.01893 0.05815 -0.00930 0.12933 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.08462 1.55111 1.82677 1.82677 1.94574 1 1 H 1S 0.00000 -0.32592 0.00000 0.00000 -0.62447 2 2S 0.00000 0.74642 0.00000 0.00000 3.45450 3 3S 0.00000 -0.37727 0.00000 0.00000 -1.66556 4 4PX 0.58195 0.00000 0.00000 0.97721 0.00000 5 4PY 0.00000 0.00000 0.97721 0.00000 0.00000 6 4PZ 0.00000 0.59443 0.00000 0.00000 -1.32660 7 2 H 1S 0.00000 -0.32592 0.00000 0.00000 0.62447 8 2S 0.00000 0.74642 0.00000 0.00000 -3.45450 9 3S 0.00000 -0.37727 0.00000 0.00000 1.66556 10 4PX 0.58195 0.00000 0.00000 -0.97721 0.00000 11 4PY 0.00000 0.00000 -0.97721 0.00000 0.00000 12 4PZ 0.00000 -0.59443 0.00000 0.00000 -1.32660 11 12 (SGG)--V (SGU)--V Eigenvalues -- 2.37712 3.31132 1 1 H 1S 1.08625 -1.07434 2 2S -0.99475 -1.78183 3 3S 0.35793 0.27321 4 4PX 0.00000 0.00000 5 4PY 0.00000 0.00000 6 4PZ 0.40549 1.91788 7 2 H 1S 1.08625 1.07434 8 2S -0.99475 1.78183 9 3S 0.35793 -0.27321 10 4PX 0.00000 0.00000 11 4PY 0.00000 0.00000 12 4PZ -0.40549 1.91788 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.07749 2 2S 0.10746 0.14902 3 3S 0.05622 0.07796 0.04079 4 4PX -0.00000 -0.00000 -0.00000 0.00000 5 4PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 6 4PZ -0.00745 -0.01033 -0.00541 0.00000 0.00000 7 2 H 1S 0.07749 0.10746 0.05622 -0.00000 -0.00000 8 2S 0.10746 0.14902 0.07796 -0.00000 -0.00000 9 3S 0.05622 0.07796 0.04079 -0.00000 -0.00000 10 4PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 11 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 12 4PZ 0.00745 0.01033 0.00541 -0.00000 -0.00000 6 7 8 9 10 6 4PZ 0.00072 7 2 H 1S -0.00745 0.07749 8 2S -0.01033 0.10746 0.14902 9 3S -0.00541 0.05622 0.07796 0.04079 10 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 11 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 12 4PZ -0.00072 0.00745 0.01033 0.00541 0.00000 11 12 11 4PY 0.00000 12 4PZ 0.00000 0.00072 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.07749 2 2S 0.07591 0.14902 3 3S 0.02101 0.06151 0.04079 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 2 H 1S 0.02066 0.04549 0.01741 0.00000 0.00000 8 2S 0.04549 0.10798 0.05271 0.00000 0.00000 9 3S 0.01741 0.05271 0.03685 0.00000 0.00000 10 4PX 0.00000 0.00000 0.00000 -0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 12 4PZ 0.00415 0.00428 0.00070 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.00072 7 2 H 1S 0.00415 0.07749 8 2S 0.00428 0.07591 0.14902 9 3S 0.00070 0.02101 0.06151 0.04079 10 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PZ 0.00016 0.00000 0.00000 0.00000 0.00000 11 12 11 4PY 0.00000 12 4PZ 0.00000 0.00072 Gross orbital populations: 1 1 1 H 1S 0.26213 2 2S 0.49689 3 3S 0.23096 4 4PX 0.00000 5 4PY 0.00000 6 4PZ 0.01002 7 2 H 1S 0.26213 8 2S 0.49689 9 3S 0.23096 10 4PX 0.00000 11 4PY 0.00000 12 4PZ 0.01002 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= 7.110137326314D-01 E-N=-3.635627173974D+00 KE= 1.136568473110D+00 Symmetry AG KE= 1.136568473110D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 3.013731723073D-34 Symmetry B3G KE= 3.013731723073D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.343641794669D-31 Symmetry B2U KE= 6.269220125939D-35 Symmetry B3U KE= 6.269220125939D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.433956 0.568284 2 (SGU)--V 0.057399 0.335429 3 (SGG)--V 0.196939 0.514893 4 (SGU)--V 0.469841 1.037210 5 (PIU)--V 1.084616 1.695553 6 (PIU)--V 1.084616 1.695553 7 (SGG)--V 1.551105 2.327648 8 (PIG)--V 1.826767 2.380994 9 (PIG)--V 1.826767 2.380994 10 (SGU)--V 1.945743 2.950172 11 (SGG)--V 2.377124 3.732856 12 (SGU)--V 3.311317 4.682743 Total kinetic energy from orbitals= 1.136568473110D+00 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: H2 Storage needed: 534 in NPA, 622 in NBO (********** available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.99923 -0.05989 2 H 1 S Ryd( 2S) 0.00000 0.89027 3 H 1 S Ryd( 3S) 0.00000 1.49995 4 H 1 px Ryd( 2p) 0.00000 1.45569 5 H 1 py Ryd( 2p) 0.00000 1.45569 6 H 1 pz Ryd( 2p) 0.00077 2.40743 7 H 2 S Val( 1S) 0.99923 -0.05989 8 H 2 S Ryd( 2S) 0.00000 0.89027 9 H 2 S Ryd( 3S) 0.00000 1.49995 10 H 2 px Ryd( 2p) 0.00000 1.45569 11 H 2 py Ryd( 2p) 0.00000 1.45569 12 H 2 pz Ryd( 2p) 0.00077 2.40743 WARNING: Population inversion found on atom H 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.00000 0.00000 0.99923 0.00077 1.00000 H 2 -0.00000 0.00000 0.99923 0.00077 1.00000 ======================================================================= * Total * -0.00000 0.00000 1.99847 0.00153 2.00000 Natural Population -------------------------------------------------------- Valence 1.99847 ( 99.9234% of 2) Natural Minimal Basis 1.99847 ( 99.9234% of 2) Natural Rydberg Basis 0.00153 ( 0.0766% of 2) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.00) H 2 1S( 1.00) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 2.00000 0.00000 0 1 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 2.00000 (100.000% of 2) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 2) Rydberg non-Lewis 0.00000 ( 0.000% of 2) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 2) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 -0.0277 ( 50.00%) 0.7071* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0000 0.0000 0.0277 2. (0.00000) RY*( 1) H 1 s(100.00%) 3. (0.00000) RY*( 2) H 1 s(100.00%) 4. (0.00000) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 5. (0.00000) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 6. (0.00000) RY*( 5) H 1 s( 0.08%)p99.99( 99.92%) 7. (0.00000) RY*( 1) H 2 s(100.00%) 8. (0.00000) RY*( 2) H 2 s(100.00%) 9. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 5) H 2 s( 0.08%)p99.99( 99.92%) 12. (0.00000) BD*( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.92%)p 0.00( 0.08%) ( 50.00%) -0.7071* H 2 s( 99.92%)p 0.00( 0.08%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2) 1. BD ( 1) H 1 - H 2 2.00000 -0.43396 2. RY*( 1) H 1 0.00000 0.89027 3. RY*( 2) H 1 0.00000 1.49995 4. RY*( 3) H 1 0.00000 1.45569 5. RY*( 4) H 1 0.00000 1.45569 6. RY*( 5) H 1 0.00000 2.40354 7. RY*( 1) H 2 0.00000 0.89027 8. RY*( 2) H 2 0.00000 1.49995 9. RY*( 3) H 2 0.00000 1.45569 10. RY*( 4) H 2 0.00000 1.45569 11. RY*( 5) H 2 0.00000 2.40354 12. BD*( 1) H 1 - H 2 0.00000 0.32195 ------------------------------- Total Lewis 2.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 2.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\H2\ESSELMAN\06-Aug-2026\0 \\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) EmpiricalDisper sion=GD3BJ\\H2\\0,1\H\H,1,0.74411\\Version=ES64L-G16RevC.01\State=1-SG G\HF=-1.1797119\RMSD=5.690e-10\Dipole=0.,0.,0.\Quadrupole=-0.1379966,- 0.1379966,0.2759932,0.,0.,0.\PG=D*H [C*(H1.H1)]\\@ The archive entry for this job was punched. THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 1 minutes 4.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 18:03:43 2026.