Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11776. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2019 ****************************************** %chk=C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP18_H2_OPTIM ISATION.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0. 0.315 H 0. 0. -0.315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.63 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 1 0 0.000000 0.000000 0.315000 2 1 0 0.000000 0.000000 -0.315000 --------------------------------------------------------------------- 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 0.315000 2 1 0 0.000000 0.000000 -0.315000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2526.8586560 2526.8586560 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 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 3 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 3 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 3 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. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.8399638232 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. One-electron integrals computed using PRISM. NBasis= 10 RedAO= T EigKep= 6.99D-02 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+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) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=883589. 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) = -1.16737915524 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 1.9266 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.45675 Alpha virt. eigenvalues -- 0.13227 0.53567 1.14319 1.67449 1.67449 Alpha virt. eigenvalues -- 2.58522 2.74398 2.74398 4.94786 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.45675 0.13227 0.53567 1.14319 1.67449 1 1 H 1S 0.33849 0.14223 0.70535 -0.78982 0.00000 2 2S 0.24561 1.97218 -0.67513 1.56786 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.58548 5 3PZ -0.01595 0.01136 -0.01745 -0.36454 0.00000 6 2 H 1S 0.33849 -0.14223 0.70535 0.78982 0.00000 7 2S 0.24561 -1.97218 -0.67513 -1.56786 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.58548 10 3PZ 0.01595 0.01136 0.01745 -0.36454 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.67449 2.58522 2.74398 2.74398 4.94786 1 1 H 1S 0.00000 0.40829 0.00000 0.00000 2.46238 2 2S 0.00000 -0.20201 0.00000 0.00000 -0.00883 3 3PX 0.58548 0.00000 0.96102 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.96102 0.00000 5 3PZ 0.00000 0.70280 0.00000 0.00000 -1.95174 6 2 H 1S 0.00000 0.40829 0.00000 0.00000 -2.46238 7 2S 0.00000 -0.20201 0.00000 0.00000 0.00883 8 3PX 0.58548 0.00000 -0.96102 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 -0.96102 0.00000 10 3PZ 0.00000 -0.70280 0.00000 0.00000 -1.95174 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.22915 2 2S 0.16627 0.12065 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.01080 -0.00784 0.00000 0.00000 0.00051 6 2 H 1S 0.22915 0.16627 0.00000 0.00000 -0.01080 7 2S 0.16627 0.12065 0.00000 0.00000 -0.00784 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.01080 0.00784 0.00000 0.00000 -0.00051 6 7 8 9 10 6 2 H 1S 0.22915 7 2S 0.16627 0.12065 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.01080 0.00784 0.00000 0.00000 0.00051 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.22915 2 2S 0.10946 0.12065 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 6 2 H 1S 0.12785 0.09085 0.00000 0.00000 0.00563 7 2S 0.09085 0.10762 0.00000 0.00000 0.00112 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00563 0.00112 0.00000 0.00000 0.00013 6 7 8 9 10 6 2 H 1S 0.22915 7 2S 0.10946 0.12065 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 Gross orbital populations: 1 1 1 H 1S 0.56292 2 2S 0.42969 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00739 6 2 H 1S 0.56292 7 2S 0.42969 8 3PX 0.00000 9 3PY 0.00000 10 3PZ 0.00739 Condensed to atoms (all electrons): 1 2 1 H 0.569213 0.430787 2 H 0.430787 0.569213 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): = 4.5985 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= -1.8782 YY= -1.8782 ZZ= -1.4755 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1342 YY= -0.1342 ZZ= 0.2685 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= -1.6481 YYYY= -1.6481 ZZZZ= -2.2322 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.5494 XXZZ= -0.6550 YYZZ= -0.6550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.399638231587D-01 E-N=-3.922442886443D+00 KE= 1.259832327340D+00 Symmetry AG KE= 1.259832327340D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 3.261295758775D-34 Symmetry B3G KE= 3.261295758775D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.062377071497D-33 Symmetry B2U KE= 7.137547130244D-35 Symmetry B3U KE= 7.137547130244D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.456749 0.629916 2 (SGU)--V 0.132273 0.466835 3 (SGG)--V 0.535669 1.348321 4 (SGU)--V 1.143189 2.340668 5 (PIU)--V 1.674487 2.480387 6 (PIU)--V 1.674487 2.480387 7 (SGG)--V 2.585217 3.482013 8 (PIG)--V 2.743982 3.476399 9 (PIG)--V 2.743982 3.476399 10 (SGU)--V 4.947860 6.591212 Total kinetic energy from orbitals= 1.259832327340D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 370 in NPA, 439 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.99949 0.04610 2 H 1 S Ryd( 2S) 0.00000 0.69671 3 H 1 px Ryd( 2p) 0.00000 2.20923 4 H 1 py Ryd( 2p) 0.00000 2.20923 5 H 1 pz Ryd( 2p) 0.00051 3.70092 6 H 2 S Val( 1S) 0.99949 0.04610 7 H 2 S Ryd( 2S) 0.00000 0.69671 8 H 2 px Ryd( 2p) 0.00000 2.20923 9 H 2 py Ryd( 2p) 0.00000 2.20923 10 H 2 pz Ryd( 2p) 0.00051 3.70092 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.00000 0.00000 0.99949 0.00051 1.00000 H 2 0.00000 0.00000 0.99949 0.00051 1.00000 ======================================================================= * Total * 0.00000 0.00000 1.99897 0.00103 2.00000 Natural Population -------------------------------------------------------- Valence 1.99897 ( 99.9485% of 2) Natural Minimal Basis 1.99897 ( 99.9485% of 2) Natural Rydberg Basis 0.00103 ( 0.0515% 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( 99.95%)p 0.00( 0.05%) 0.9997 0.0000 0.0000 0.0000 -0.0227 ( 50.00%) 0.7071* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0000 0.0000 0.0000 0.0227 2. (0.00000) RY*( 1) H 1 s(100.00%) 3. (0.00000) RY*( 2) H 1 s( 0.00%)p 1.00(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( 0.05%)p99.99( 99.95%) 6. (0.00000) RY*( 1) H 2 s(100.00%) 7. (0.00000) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) H 2 s( 0.05%)p99.99( 99.95%) 10. (0.00000) BD*( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.95%)p 0.00( 0.05%) ( 50.00%) -0.7071* H 2 s( 99.95%)p 0.00( 0.05%) 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 -0.45675 2. RY*( 1) H 1 0.00000 0.69671 3. RY*( 2) H 1 0.00000 2.20923 4. RY*( 3) H 1 0.00000 2.20923 5. RY*( 4) H 1 0.00000 3.69076 6. RY*( 1) H 2 0.00000 0.69671 7. RY*( 2) H 2 0.00000 2.20923 8. RY*( 3) H 2 0.00000 2.20923 9. RY*( 4) H 2 0.00000 3.69076 10. BD*( 1) H 1 - H 2 0.00000 0.56926 ------------------------------- 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 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 0.119006114 2 1 0.000000000 0.000000000 -0.119006114 ------------------------------------------------------------------- Cartesian Forces: Max 0.119006114 RMS 0.068708212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119006114 RMS 0.119006114 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 0.58738 ITU= 0 Eigenvalues --- 0.58738 RFO step: Lambda=-2.31950999D-02 EMin= 5.87384513D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13781991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.97D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.19053 0.11901 0.00000 0.19491 0.19491 1.38543 Item Value Threshold Converged? Maximum Force 0.119006 0.000450 NO RMS Force 0.119006 0.000300 NO Maximum Displacement 0.097453 0.001800 NO RMS Displacement 0.137820 0.001200 NO Predicted change in Energy=-1.203813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.366570 2 1 0 0.000000 0.000000 -0.366570 --------------------------------------------------------------------- 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 0.366570 2 1 0 0.000000 0.000000 -0.366570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1865.8981884 1865.8981884 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 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 3 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 3 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 3 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. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7217953474 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. One-electron integrals computed using PRISM. NBasis= 10 RedAO= T EigKep= 1.34D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP18_H2_OPTIMISATION.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 (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=883589. 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) = -1.17847475754 A.U. after 6 cycles NFock= 6 Conv=0.59D-09 -V/T= 2.0233 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 0.007156302 2 1 0.000000000 0.000000000 -0.007156302 ------------------------------------------------------------------- Cartesian Forces: Max 0.007156302 RMS 0.004131693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007156302 RMS 0.007156302 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.11D-02 DEPred=-1.20D-02 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 5.0454D-01 5.8472D-01 Trust test= 9.22D-01 RLast= 1.95D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.57386 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.57386 RFO step: Lambda= 0.00000000D+00 EMin= 5.73863079D-01 Quartic linear search produced a step of 0.09665. Iteration 1 RMS(Cart)= 0.01332033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.77D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.38543 0.00716 0.01884 0.00000 0.01884 1.40427 Item Value Threshold Converged? Maximum Force 0.007156 0.000450 NO RMS Force 0.007156 0.000300 NO Maximum Displacement 0.009419 0.001800 NO RMS Displacement 0.013320 0.001200 NO Predicted change in Energy=-3.298771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.371554 2 1 0 0.000000 0.000000 -0.371554 --------------------------------------------------------------------- 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 0.371554 2 1 0 0.000000 0.000000 -0.371554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1816.1732857 1816.1732857 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 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 3 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 3 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 3 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. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7121127284 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. One-electron integrals computed using PRISM. NBasis= 10 RedAO= T EigKep= 1.37D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP18_H2_OPTIMISATION.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 (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=883589. 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) = -1.17853928988 A.U. after 4 cycles NFock= 4 Conv=0.13D-09 -V/T= 2.0316 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 -0.000226376 2 1 0.000000000 0.000000000 0.000226376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226376 RMS 0.000130698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000226376 RMS 0.000226376 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -6.45D-05 DEPred=-3.30D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 8.4853D-01 5.6513D-02 Trust test= 1.96D+00 RLast= 1.88D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.39191 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.39191 RFO step: Lambda= 0.00000000D+00 EMin= 3.91907776D-01 Quartic linear search produced a step of -0.03164. Iteration 1 RMS(Cart)= 0.00042140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.82D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40427 -0.00023 -0.00060 0.00000 -0.00060 1.40368 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000226 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-6.531423D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7431 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.371554 2 1 0 0.000000 0.000000 -0.371554 --------------------------------------------------------------------- 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 0.371554 2 1 0 0.000000 0.000000 -0.371554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1816.1732857 1816.1732857 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43151 Alpha virt. eigenvalues -- 0.10088 0.57712 1.03583 1.67474 1.67474 Alpha virt. eigenvalues -- 2.37828 2.61531 2.61531 4.15132 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.43151 0.10088 0.57712 1.03583 1.67474 1 1 H 1S 0.32471 0.17241 0.74193 -0.90237 0.00000 2 2S 0.27055 1.63276 -0.67788 1.48105 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.61129 5 3PZ -0.01536 0.01056 -0.04080 -0.24948 0.00000 6 2 H 1S 0.32471 -0.17241 0.74193 0.90237 0.00000 7 2S 0.27055 -1.63276 -0.67788 -1.48105 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.61129 10 3PZ 0.01536 0.01056 0.04080 -0.24948 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.67474 2.37828 2.61531 2.61531 4.15132 1 1 H 1S 0.00000 0.38952 0.00000 0.00000 -1.41253 2 2S 0.00000 -0.19258 0.00000 0.00000 -0.19014 3 3PX 0.61129 0.00000 0.86910 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.86910 0.00000 5 3PZ 0.00000 0.64647 0.00000 0.00000 1.57492 6 2 H 1S 0.00000 0.38952 0.00000 0.00000 1.41253 7 2S 0.00000 -0.19258 0.00000 0.00000 0.19014 8 3PX 0.61129 0.00000 -0.86910 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 -0.86910 0.00000 10 3PZ 0.00000 -0.64647 0.00000 0.00000 1.57492 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21088 2 2S 0.17570 0.14640 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00998 -0.00831 0.00000 0.00000 0.00047 6 2 H 1S 0.21088 0.17570 0.00000 0.00000 -0.00998 7 2S 0.17570 0.14640 0.00000 0.00000 -0.00831 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00998 0.00831 0.00000 0.00000 -0.00047 6 7 8 9 10 6 2 H 1S 0.21088 7 2S 0.17570 0.14640 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00998 0.00831 0.00000 0.00000 0.00047 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21088 2 2S 0.11566 0.14640 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 6 2 H 1S 0.09542 0.08925 0.00000 0.00000 0.00468 7 2S 0.08925 0.12487 0.00000 0.00000 0.00130 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00468 0.00130 0.00000 0.00000 0.00019 6 7 8 9 10 6 2 H 1S 0.21088 7 2S 0.11566 0.14640 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 Gross orbital populations: 1 1 1 H 1S 0.51589 2 2S 0.47748 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00663 6 2 H 1S 0.51589 7 2S 0.47748 8 3PX 0.00000 9 3PY 0.00000 10 3PZ 0.00663 Condensed to atoms (all electrons): 1 2 1 H 0.589073 0.410927 2 H 0.410927 0.589073 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): = 5.1247 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= -2.0295 YY= -2.0295 ZZ= -1.5077 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1739 YY= -0.1739 ZZ= 0.3479 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= -1.8765 YYYY= -1.8765 ZZZZ= -2.7695 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6255 XXZZ= -0.7892 YYZZ= -0.7892 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.121127283557D-01 E-N=-3.644745733657D+00 KE= 1.142424399927D+00 Symmetry AG KE= 1.142424399927D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.248889754008D-34 Symmetry B3G KE= 2.248889754008D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 4.985293295000D-33 Symmetry B2U KE= 6.477718992819D-35 Symmetry B3U KE= 6.477718992819D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.431512 0.571212 2 (SGU)--V 0.100877 0.493439 3 (SGG)--V 0.577120 1.407741 4 (SGU)--V 1.035834 2.257564 5 (PIU)--V 1.674740 2.448590 6 (PIU)--V 1.674740 2.448590 7 (SGG)--V 2.378277 3.274485 8 (PIG)--V 2.615314 3.359250 9 (PIG)--V 2.615314 3.359250 10 (SGU)--V 4.151319 5.414235 Total kinetic energy from orbitals= 1.142424399927D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 370 in NPA, 439 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.99944 -0.03380 2 H 1 S Ryd( 2S) 0.00000 0.71754 3 H 1 px Ryd( 2p) 0.00000 2.14503 4 H 1 py Ryd( 2p) 0.00000 2.14503 5 H 1 pz Ryd( 2p) 0.00056 3.22222 6 H 2 S Val( 1S) 0.99944 -0.03380 7 H 2 S Ryd( 2S) 0.00000 0.71754 8 H 2 px Ryd( 2p) 0.00000 2.14503 9 H 2 py Ryd( 2p) 0.00000 2.14503 10 H 2 pz Ryd( 2p) 0.00056 3.22222 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.00000 0.00000 0.99944 0.00056 1.00000 H 2 0.00000 0.00000 0.99944 0.00056 1.00000 ======================================================================= * Total * 0.00000 0.00000 1.99888 0.00112 2.00000 Natural Population -------------------------------------------------------- Valence 1.99888 ( 99.9438% of 2) Natural Minimal Basis 1.99888 ( 99.9438% of 2) Natural Rydberg Basis 0.00112 ( 0.0562% 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( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 -0.0237 ( 50.00%) 0.7071* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 0.0237 2. (0.00000) RY*( 1) H 1 s(100.00%) 3. (0.00000) RY*( 2) H 1 s( 0.00%)p 1.00(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( 0.06%)p99.99( 99.94%) 6. (0.00000) RY*( 1) H 2 s(100.00%) 7. (0.00000) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 10. (0.00000) BD*( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%) ( 50.00%) -0.7071* H 2 s( 99.94%)p 0.00( 0.06%) 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 -0.43151 2. RY*( 1) H 1 0.00000 0.71754 3. RY*( 2) H 1 0.00000 2.14503 4. RY*( 3) H 1 0.00000 2.14503 5. RY*( 4) H 1 0.00000 3.21565 6. RY*( 1) H 2 0.00000 0.71754 7. RY*( 2) H 2 0.00000 2.14503 8. RY*( 3) H 2 0.00000 2.14503 9. RY*( 4) H 2 0.00000 3.21565 10. BD*( 1) H 1 - H 2 0.00000 0.37703 ------------------------------- 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 1|1| IMPERIAL COLLEGE-SKCH-135-027|FOpt|RB3LYP|6-31G(d,p)|H2|JAP18|07- Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Title Card Required||0,1|H,0.,0.,0.3715543 814|H,0.,0.,-0.3715543814||Version=EM64W-G09RevD.01|State=1-SGG|HF=-1. 1785393|RMSD=1.331e-010|RMSF=1.307e-004|Dipole=0.,0.,0.|Quadrupole=-0. 1293214,-0.1293214,0.2586428,0.,0.,0.|PG=D*H [C*(H1.H1)]||@ WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 12:48:03 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP18_H2_OPTIMISATION.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.,0.,0.3715543814 H,0,0.,0.,-0.3715543814 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7431 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 1 0 0.000000 0.000000 0.371554 2 1 0 0.000000 0.000000 -0.371554 --------------------------------------------------------------------- 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 0.371554 2 1 0 0.000000 0.000000 -0.371554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1816.1732857 1816.1732857 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 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 3 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 3 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 3 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. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7121127284 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. One-electron integrals computed using PRISM. NBasis= 10 RedAO= T EigKep= 1.37D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP18_H2_OPTIMISATION.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) Keep R1 ints in memory in symmetry-blocked form, NReq=883589. 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) = -1.17853928988 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0316 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 10 NBasis= 10 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 10 NOA= 1 NOB= 1 NVA= 9 NVB= 9 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=860931. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 1.50D-16 1.67D-08 XBig12= 3.63D+00 1.90D+00. AX will form 6 AO Fock derivatives at one time. 2 vectors produced by pass 1 Test12= 1.50D-16 1.67D-08 XBig12= 4.66D-02 2.15D-01. 1 vectors produced by pass 2 Test12= 1.50D-16 1.67D-08 XBig12= 1.15D-06 1.07D-03. InvSVY: IOpt=1 It= 1 EMax= 1.98D-17 Solved reduced A of dimension 9 with 6 vectors. Isotropic polarizability for W= 0.000000 2.51 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) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43151 Alpha virt. eigenvalues -- 0.10088 0.57712 1.03583 1.67474 1.67474 Alpha virt. eigenvalues -- 2.37828 2.61531 2.61531 4.15132 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.43151 0.10088 0.57712 1.03583 1.67474 1 1 H 1S 0.32471 0.17241 0.74193 -0.90237 0.00000 2 2S 0.27055 1.63276 -0.67788 1.48105 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.61129 5 3PZ -0.01536 0.01056 -0.04080 -0.24948 0.00000 6 2 H 1S 0.32471 -0.17241 0.74193 0.90237 0.00000 7 2S 0.27055 -1.63276 -0.67788 -1.48105 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.61129 10 3PZ 0.01536 0.01056 0.04080 -0.24948 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.67474 2.37828 2.61531 2.61531 4.15132 1 1 H 1S 0.00000 0.38952 0.00000 0.00000 -1.41253 2 2S 0.00000 -0.19258 0.00000 0.00000 -0.19014 3 3PX 0.61129 0.00000 0.86910 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.86910 0.00000 5 3PZ 0.00000 0.64647 0.00000 0.00000 1.57492 6 2 H 1S 0.00000 0.38952 0.00000 0.00000 1.41253 7 2S 0.00000 -0.19258 0.00000 0.00000 0.19014 8 3PX 0.61129 0.00000 -0.86910 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 -0.86910 0.00000 10 3PZ 0.00000 -0.64647 0.00000 0.00000 1.57492 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21088 2 2S 0.17570 0.14640 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00998 -0.00831 0.00000 0.00000 0.00047 6 2 H 1S 0.21088 0.17570 0.00000 0.00000 -0.00998 7 2S 0.17570 0.14640 0.00000 0.00000 -0.00831 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00998 0.00831 0.00000 0.00000 -0.00047 6 7 8 9 10 6 2 H 1S 0.21088 7 2S 0.17570 0.14640 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00998 0.00831 0.00000 0.00000 0.00047 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21088 2 2S 0.11566 0.14640 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 6 2 H 1S 0.09542 0.08925 0.00000 0.00000 0.00468 7 2S 0.08925 0.12487 0.00000 0.00000 0.00130 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00468 0.00130 0.00000 0.00000 0.00019 6 7 8 9 10 6 2 H 1S 0.21088 7 2S 0.11566 0.14640 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 Gross orbital populations: 1 1 1 H 1S 0.51589 2 2S 0.47748 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00663 6 2 H 1S 0.51589 7 2S 0.47748 8 3PX 0.00000 9 3PY 0.00000 10 3PZ 0.00663 Condensed to atoms (all electrons): 1 2 1 H 0.589073 0.410927 2 H 0.410927 0.589073 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): = 5.1247 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= -2.0295 YY= -2.0295 ZZ= -1.5077 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1739 YY= -0.1739 ZZ= 0.3479 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= -1.8765 YYYY= -1.8765 ZZZZ= -2.7695 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6255 XXZZ= -0.7892 YYZZ= -0.7892 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.121127283557D-01 E-N=-3.644745733657D+00 KE= 1.142424399927D+00 Symmetry AG KE= 1.142424399927D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.248889754008D-34 Symmetry B3G KE= 2.248889754008D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 4.569111713969D-33 Symmetry B2U KE= 6.477718992819D-35 Symmetry B3U KE= 6.477718992819D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.431512 0.571212 2 (SGU)--V 0.100877 0.493439 3 (SGG)--V 0.577120 1.407741 4 (SGU)--V 1.035834 2.257564 5 (PIU)--V 1.674740 2.448590 6 (PIU)--V 1.674740 2.448590 7 (SGG)--V 2.378277 3.274485 8 (PIG)--V 2.615314 3.359250 9 (PIG)--V 2.615314 3.359250 10 (SGU)--V 4.151319 5.414235 Total kinetic energy from orbitals= 1.142424399927D+00 Exact polarizability: 0.582 0.000 0.582 0.000 0.000 6.369 Approx polarizability: 0.599 0.000 0.599 0.000 0.000 7.770 ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 370 in NPA, 439 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.99944 -0.03380 2 H 1 S Ryd( 2S) 0.00000 0.71754 3 H 1 px Ryd( 2p) 0.00000 2.14503 4 H 1 py Ryd( 2p) 0.00000 2.14503 5 H 1 pz Ryd( 2p) 0.00056 3.22222 6 H 2 S Val( 1S) 0.99944 -0.03380 7 H 2 S Ryd( 2S) 0.00000 0.71754 8 H 2 px Ryd( 2p) 0.00000 2.14503 9 H 2 py Ryd( 2p) 0.00000 2.14503 10 H 2 pz Ryd( 2p) 0.00056 3.22222 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.00000 0.00000 0.99944 0.00056 1.00000 H 2 0.00000 0.00000 0.99944 0.00056 1.00000 ======================================================================= * Total * 0.00000 0.00000 1.99888 0.00112 2.00000 Natural Population -------------------------------------------------------- Valence 1.99888 ( 99.9438% of 2) Natural Minimal Basis 1.99888 ( 99.9438% of 2) Natural Rydberg Basis 0.00112 ( 0.0562% 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( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 -0.0237 ( 50.00%) 0.7071* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 0.0237 2. (0.00000) RY*( 1) H 1 s(100.00%) 3. (0.00000) RY*( 2) H 1 s( 0.00%)p 1.00(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( 0.06%)p99.99( 99.94%) 6. (0.00000) RY*( 1) H 2 s(100.00%) 7. (0.00000) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 10. (0.00000) BD*( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%) ( 50.00%) -0.7071* H 2 s( 99.94%)p 0.00( 0.06%) 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 -0.43151 2. RY*( 1) H 1 0.00000 0.71754 3. RY*( 2) H 1 0.00000 2.14503 4. RY*( 3) H 1 0.00000 2.14503 5. RY*( 4) H 1 0.00000 3.21565 6. RY*( 1) H 2 0.00000 0.71754 7. RY*( 2) H 2 0.00000 2.14503 8. RY*( 3) H 2 0.00000 2.14503 9. RY*( 4) H 2 0.00000 3.21565 10. BD*( 1) H 1 - H 2 0.00000 0.37703 ------------------------------- 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 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 --- -0.0001 0.0000 0.0000 91.9433 91.9433 4461.1672 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 -- 4461.1672 Red. masses -- 1.0078 Frc consts -- 11.8177 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 -- 0.00000 0.99371 0.99371 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 87.16247 Rotational constant (GHZ): 1816.173286 Zero-point vibrational energy 26683.7 (Joules/Mol) 6.37756 (Kcal/Mol) Vibrational temperatures: 6418.62 (Kelvin) Zero-point correction= 0.010163 (Hartree/Particle) Thermal correction to Energy= 0.012524 Thermal correction to Enthalpy= 0.013468 Thermal correction to Gibbs Free Energy= -0.001325 Sum of electronic and zero-point Energies= -1.168376 Sum of electronic and thermal Energies= -1.166016 Sum of electronic and thermal Enthalpies= -1.165071 Sum of electronic and thermal Free Energies= -1.179864 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.859 4.968 31.134 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 28.080 Rotational 0.592 1.987 3.054 Vibrational 6.378 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.406795D+01 0.609376 1.403140 Total V=0 0.192377D+06 5.284153 12.167212 Vib (Bot) 0.211457D-04 -4.674777 -10.764073 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112481D+06 5.051078 11.630537 Rotational 0.171031D+01 0.233075 0.536676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000226376 2 1 0.000000000 0.000000000 0.000226376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226376 RMS 0.000130698 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000226376 RMS 0.000226376 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 0.37953 ITU= 0 Eigenvalues --- 0.37953 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40427 -0.00023 0.00000 -0.00060 -0.00060 1.40368 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000226 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-6.751273D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7431 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|6-31G(d,p)|H2|JAP18|07- Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|H,0.,0.,0.3715543814|H,0.,0.,-0 .3715543814||Version=EM64W-G09RevD.01|State=1-SGG|HF=-1.1785393|RMSD=0 .000e+000|RMSF=1.307e-004|ZeroPoint=0.0101633|Thermal=0.0125238|Dipole =0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.|Polar=0.5819677,0.,0.5819677,0.,0.,6.3687383|PG=D*H [C*(H1.H1)]| NImag=0||0.00016121,0.,0.00016121,0.,0.,0.37952780,-0.00016121,0.,0.,0 .00016121,0.,-0.00016121,0.,0.,0.00016121,0.,0.,-0.37952780,0.,0.,0.37 952780||0.,0.,0.00022638,0.,0.,-0.00022638|||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 12:48:27 2019.