Entering Gaussian System, Link 0=/uufs/chpc.utah.edu/sys/installdir/gaussian16/B01/E6B/g16/g16 Input=nbo.com Output=nbo.log Initial command: /uufs/chpc.utah.edu/sys/installdir/gaussian16/B01/E6B/g16/l1.exe "/scratch/general/lustre/u6021378/1203520/notchpeak.peaks/Gau-361649.inp" -scrdir="/scratch/general/lustre/u6021378/1203520/notchpeak.peaks/" Entering Link 1 = /uufs/chpc.utah.edu/sys/installdir/gaussian16/B01/E6B/g16/l1.exe PID= 361650. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 19-Mar-2020 ****************************************** %nprocs=10 Will use up to 10 processors via shared memory. %mem=20Gb %chk=nbo.chk ------------------------------------ #b3lyp/6-311G* opt freq pop(nboread) ------------------------------------ 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=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7; 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=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=2/1,7; 99/9=1/99; --- ddd --- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 1 0. 0. -0.93611 1 0.93611 0. 0. 1 0. 0.93611 0. 1 0. 0. 0.93611 1 -0.93611 0. 0. 1 0. -0.93611 0. Add virtual bond connecting atoms H3 and H1 Dist= 2.50D+00. Add virtual bond connecting atoms H4 and H3 Dist= 2.50D+00. Add virtual bond connecting atoms H6 and H1 Dist= 2.50D+00. Add virtual bond connecting atoms H6 and H4 Dist= 2.50D+00. Add virtual bond connecting atoms H2 and H1 Dist= 2.50D+00. Add virtual bond connecting atoms H2 and H3 Dist= 2.50D+00. Add virtual bond connecting atoms H2 and H4 Dist= 2.50D+00. Add virtual bond connecting atoms H2 and H6 Dist= 2.50D+00. Add virtual bond connecting atoms H5 and H1 Dist= 2.50D+00. Add virtual bond connecting atoms H5 and H3 Dist= 2.50D+00. Add virtual bond connecting atoms H5 and H4 Dist= 2.50D+00. Add virtual bond connecting atoms H5 and H6 Dist= 2.50D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3239 estimate D2E/DX2 ! ! R2 R(1,3) 1.3239 estimate D2E/DX2 ! ! R3 R(1,5) 1.3239 estimate D2E/DX2 ! ! R4 R(1,6) 1.3239 estimate D2E/DX2 ! ! R5 R(2,3) 1.3239 estimate D2E/DX2 ! ! R6 R(2,4) 1.3239 estimate D2E/DX2 ! ! R7 R(2,6) 1.3239 estimate D2E/DX2 ! ! R8 R(3,4) 1.3239 estimate D2E/DX2 ! ! R9 R(3,5) 1.3239 estimate D2E/DX2 ! ! R10 R(4,5) 1.3239 estimate D2E/DX2 ! ! R11 R(4,6) 1.3239 estimate D2E/DX2 ! ! R12 R(5,6) 1.3239 estimate D2E/DX2 ! ! A1 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A2 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A3 A(1,2,4) 90.0 estimate D2E/DX2 ! ! A4 A(3,2,6) 90.0 estimate D2E/DX2 ! ! A5 A(1,3,4) 90.0 estimate D2E/DX2 ! ! A6 A(2,3,5) 90.0 estimate D2E/DX2 ! ! A7 A(2,4,5) 90.0 estimate D2E/DX2 ! ! A8 A(3,4,6) 90.0 estimate D2E/DX2 ! ! A9 A(1,5,4) 90.0 estimate D2E/DX2 ! ! A10 A(3,5,6) 90.0 estimate D2E/DX2 ! ! A11 A(1,6,4) 90.0 estimate D2E/DX2 ! ! A12 A(2,6,5) 90.0 estimate D2E/DX2 ! ! D1 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,6,4) 0.0 estimate D2E/DX2 ! ! D5 D(6,2,3,5) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,4,5) 0.0 estimate D2E/DX2 ! ! D7 D(3,2,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(1,3,4,6) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,5,6) 0.0 estimate D2E/DX2 ! ! D10 D(2,4,5,1) 0.0 estimate D2E/DX2 ! ! D11 D(3,4,6,1) 0.0 estimate D2E/DX2 ! ! D12 D(3,5,6,2) 0.0 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= 46 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 -0.936114 2 1 0 0.936114 0.000000 0.000000 3 1 0 0.000000 0.936114 0.000000 4 1 0 0.000000 0.000000 0.936114 5 1 0 -0.936114 0.000000 0.000000 6 1 0 0.000000 -0.936114 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.323865 0.000000 3 H 1.323865 1.323865 0.000000 4 H 1.872228 1.323865 1.323865 0.000000 5 H 1.323865 1.872228 1.323865 1.323865 0.000000 6 H 1.323865 1.323865 1.872228 1.323865 1.323865 6 6 H 0.000000 Stoichiometry H6(2-) Framework group OH[3C4(H.H)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.936114 2 1 0 0.000000 0.936114 -0.000000 3 1 0 0.936114 0.000000 0.000000 4 1 0 0.000000 -0.000000 -0.936114 5 1 0 0.000000 -0.936114 0.000000 6 1 0 -0.936114 0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 143.0587353 143.0587353 143.0587353 Standard basis: 6-311G(d) (5D, 7F) There are 9 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 0 symmetry adapted cartesian basis functions of B2G symmetry. There are 0 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 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 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 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 18 basis functions, 30 primitive gaussians, 18 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.6445925514 Hartrees. NAtoms= 6 NActive= 6 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= 18 RedAO= T EigKep= 2.80D-02 NBF= 9 0 0 0 0 3 3 3 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 0 0 0 3 3 3 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 (A1G) (T1U) (T1U) (T1U) Virtual (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=8647892. 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) = -3.00981509342 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.8916 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (T1U) (T1U) (T1U) Virtual (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -0.06577 0.26446 0.26446 0.26446 Alpha virt. eigenvalues -- 0.49991 0.49991 0.54743 0.69900 0.69900 Alpha virt. eigenvalues -- 0.69900 0.84285 0.84285 2.75073 2.75073 Alpha virt. eigenvalues -- 2.79706 2.79706 2.79706 3.06907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 1.798241 0.045255 0.045255 -0.645929 0.045255 0.045255 2 H 0.045255 1.798241 0.045255 0.045255 -0.645929 0.045255 3 H 0.045255 0.045255 1.798241 0.045255 0.045255 -0.645929 4 H -0.645929 0.045255 0.045255 1.798241 0.045255 0.045255 5 H 0.045255 -0.645929 0.045255 0.045255 1.798241 0.045255 6 H 0.045255 0.045255 -0.645929 0.045255 0.045255 1.798241 Mulliken charges: 1 1 H -0.333333 2 H -0.333333 3 H -0.333333 4 H -0.333333 5 H -0.333333 6 H -0.333333 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 65.1676 Charge= -2.0000 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= -20.7993 YY= -20.7993 ZZ= -20.7993 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= -0.0000 ZZ= 0.0000 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= -67.3339 YYYY= -67.3339 ZZZZ= -67.3339 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -20.4927 XXZZ= -20.4927 YYZZ= -20.4927 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 5.644592551447D+00 E-N=-2.074265691737D+01 KE= 3.375651372630D+00 Symmetry AG KE= 6.699118133003D-01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE= 0.000000000000D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 9.019131864432D-01 Symmetry B2U KE= 9.019131864432D-01 Symmetry B3U KE= 9.019131864433D-01 ******************************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 /AONAO / : Print the AO to NAO transformation /DMNAO / : Print the NAO density matrix Analyzing the SCF density Job title: ddd Storage needed: 1104 in NPA, 1389 in NBO (2684354320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.31645 0.31762 2 H 1 S Ryd( 2S) 0.01689 0.71274 3 H 1 S Ryd( 3S) 0.00000 2.80618 4 H 2 S Val( 1S) 1.31645 0.31762 5 H 2 S Ryd( 2S) 0.01689 0.71274 6 H 2 S Ryd( 3S) 0.00000 2.80618 7 H 3 S Val( 1S) 1.31645 0.31762 8 H 3 S Ryd( 2S) 0.01689 0.71274 9 H 3 S Ryd( 3S) 0.00000 2.80618 10 H 4 S Val( 1S) 1.31645 0.31762 11 H 4 S Ryd( 2S) 0.01689 0.71274 12 H 4 S Ryd( 3S) 0.00000 2.80618 13 H 5 S Val( 1S) 1.31645 0.31762 14 H 5 S Ryd( 2S) 0.01689 0.71274 15 H 5 S Ryd( 3S) 0.00000 2.80618 16 H 6 S Val( 1S) 1.31645 0.31762 17 H 6 S Ryd( 2S) 0.01689 0.71274 18 H 6 S Ryd( 3S) 0.00000 2.80618 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.33333 0.00000 1.31645 0.01689 1.33333 H 2 -0.33333 0.00000 1.31645 0.01689 1.33333 H 3 -0.33333 0.00000 1.31645 0.01689 1.33333 H 4 -0.33333 0.00000 1.31645 0.01689 1.33333 H 5 -0.33333 0.00000 1.31645 0.01689 1.33333 H 6 -0.33333 0.00000 1.31645 0.01689 1.33333 ======================================================================= * Total * -2.00000 0.00000 7.89867 0.10133 8.00000 Natural Population -------------------------------------------------------- Valence 7.89867 ( 98.7334% of 8) Natural Minimal Basis 7.89867 ( 98.7334% of 8) Natural Rydberg Basis 0.10133 ( 1.2666% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.32)2S( 0.02) H 2 1S( 1.32)2S( 0.02) H 3 1S( 1.32)2S( 0.02) H 4 1S( 1.32)2S( 0.02) H 5 1S( 1.32)2S( 0.02) H 6 1S( 1.32)2S( 0.02) NAOs in the AO basis: AO 1 2 3 4 5 6 7 8 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. H 1 (S) 0.2460 -0.2146 1.5734 -0.0264 -0.0367 -0.0008 -0.0264 -0.0367 2. H 1 (S) 0.4753 -1.2924 -2.2266 -0.1017 0.0724 0.2005 -0.1017 0.0724 3. H 1 (S) 0.8996 2.7112 1.4706 -0.1750 -0.6234 -0.2852 -0.1750 -0.6234 4. H 2 (S) -0.0264 -0.0367 -0.0008 0.2460 -0.2146 1.5734 -0.0264 -0.0367 5. H 2 (S) -0.1017 0.0724 0.2005 0.4753 -1.2924 -2.2266 -0.1017 0.0724 6. H 2 (S) -0.1750 -0.6234 -0.2852 0.8996 2.7112 1.4706 -0.1750 -0.6234 7. H 3 (S) -0.0264 -0.0367 -0.0008 -0.0264 -0.0367 -0.0008 0.2460 -0.2146 8. H 3 (S) -0.1017 0.0724 0.2005 -0.1017 0.0724 0.2005 0.4753 -1.2924 9. H 3 (S) -0.1750 -0.6234 -0.2852 -0.1750 -0.6234 -0.2852 0.8996 2.7112 10. H 4 (S) 0.0194 0.0414 0.0126 -0.0264 -0.0367 -0.0008 -0.0264 -0.0367 11. H 4 (S) 0.0778 -0.0876 -0.1088 -0.1017 0.0724 0.2005 -0.1017 0.0724 12. H 4 (S) 0.1169 0.7216 0.2208 -0.1750 -0.6234 -0.2852 -0.1750 -0.6234 13. H 5 (S) -0.0264 -0.0367 -0.0008 0.0194 0.0414 0.0126 -0.0264 -0.0367 14. H 5 (S) -0.1017 0.0724 0.2005 0.0778 -0.0876 -0.1088 -0.1017 0.0724 15. H 5 (S) -0.1750 -0.6234 -0.2852 0.1169 0.7216 0.2208 -0.1750 -0.6234 16. H 6 (S) -0.0264 -0.0367 -0.0008 -0.0264 -0.0367 -0.0008 0.0194 0.0414 17. H 6 (S) -0.1017 0.0724 0.2005 -0.1017 0.0724 0.2005 0.0778 -0.0876 18. H 6 (S) -0.1750 -0.6234 -0.2852 -0.1750 -0.6234 -0.2852 0.1169 0.7216 AO 9 10 11 12 13 14 15 16 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. H 1 (S) -0.0008 0.0194 0.0414 0.0126 -0.0264 -0.0367 -0.0008 -0.0264 2. H 1 (S) 0.2005 0.0778 -0.0876 -0.1088 -0.1017 0.0724 0.2005 -0.1017 3. H 1 (S) -0.2852 0.1169 0.7216 0.2208 -0.1750 -0.6234 -0.2852 -0.1750 4. H 2 (S) -0.0008 -0.0264 -0.0367 -0.0008 0.0194 0.0414 0.0126 -0.0264 5. H 2 (S) 0.2005 -0.1017 0.0724 0.2005 0.0778 -0.0876 -0.1088 -0.1017 6. H 2 (S) -0.2852 -0.1750 -0.6234 -0.2852 0.1169 0.7216 0.2208 -0.1750 7. H 3 (S) 1.5734 -0.0264 -0.0367 -0.0008 -0.0264 -0.0367 -0.0008 0.0194 8. H 3 (S) -2.2266 -0.1017 0.0724 0.2005 -0.1017 0.0724 0.2005 0.0778 9. H 3 (S) 1.4706 -0.1750 -0.6234 -0.2852 -0.1750 -0.6234 -0.2852 0.1169 10. H 4 (S) -0.0008 0.2460 -0.2146 1.5734 -0.0264 -0.0367 -0.0008 -0.0264 11. H 4 (S) 0.2005 0.4753 -1.2924 -2.2266 -0.1017 0.0724 0.2005 -0.1017 12. H 4 (S) -0.2852 0.8996 2.7112 1.4706 -0.1750 -0.6234 -0.2852 -0.1750 13. H 5 (S) -0.0008 -0.0264 -0.0367 -0.0008 0.2460 -0.2146 1.5734 -0.0264 14. H 5 (S) 0.2005 -0.1017 0.0724 0.2005 0.4753 -1.2924 -2.2266 -0.1017 15. H 5 (S) -0.2852 -0.1750 -0.6234 -0.2852 0.8996 2.7112 1.4706 -0.1750 16. H 6 (S) 0.0126 -0.0264 -0.0367 -0.0008 -0.0264 -0.0367 -0.0008 0.2460 17. H 6 (S) -0.1088 -0.1017 0.0724 0.2005 -0.1017 0.0724 0.2005 0.4753 18. H 6 (S) 0.2208 -0.1750 -0.6234 -0.2852 -0.1750 -0.6234 -0.2852 0.8996 AO 17 18 ---------- ------- ------- 1. H 1 (S) -0.0367 -0.0008 2. H 1 (S) 0.0724 0.2005 3. H 1 (S) -0.6234 -0.2852 4. H 2 (S) -0.0367 -0.0008 5. H 2 (S) 0.0724 0.2005 6. H 2 (S) -0.6234 -0.2852 7. H 3 (S) 0.0414 0.0126 8. H 3 (S) -0.0876 -0.1088 9. H 3 (S) 0.7216 0.2208 10. H 4 (S) -0.0367 -0.0008 11. H 4 (S) 0.0724 0.2005 12. H 4 (S) -0.6234 -0.2852 13. H 5 (S) -0.0367 -0.0008 14. H 5 (S) 0.0724 0.2005 15. H 5 (S) -0.6234 -0.2852 16. H 6 (S) -0.2146 1.5734 17. H 6 (S) -1.2924 -2.2266 18. H 6 (S) 2.7112 1.4706 NAO density matrix: NAO 1 2 3 4 5 6 7 8 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. H 1 (S) 1.3164 0.0000 -0.0000 0.3206 -0.0640 0.0000 0.3206 -0.0640 2. H 1 (S) 0.0000 0.0169 0.0000 -0.0640 0.0128 0.0000 -0.0640 0.0128 3. H 1 (S) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 4. H 2 (S) 0.3206 -0.0640 0.0000 1.3164 0.0000 -0.0000 0.3206 -0.0640 5. H 2 (S) -0.0640 0.0128 0.0000 0.0000 0.0169 0.0000 -0.0640 0.0128 6. H 2 (S) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 7. H 3 (S) 0.3206 -0.0640 0.0000 0.3206 -0.0640 0.0000 1.3164 -0.0000 8. H 3 (S) -0.0640 0.0128 -0.0000 -0.0640 0.0128 0.0000 -0.0000 0.0169 9. H 3 (S) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 10. H 4 (S) -0.6753 -0.1280 0.0000 0.3206 -0.0640 0.0000 0.3206 -0.0640 11. H 4 (S) -0.1280 0.0087 -0.0000 -0.0640 0.0128 -0.0000 -0.0640 0.0128 12. H 4 (S) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 13. H 5 (S) 0.3206 -0.0640 0.0000 -0.6753 -0.1280 0.0000 0.3206 -0.0640 14. H 5 (S) -0.0640 0.0128 -0.0000 -0.1280 0.0087 0.0000 -0.0640 0.0128 15. H 5 (S) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 16. H 6 (S) 0.3206 -0.0640 0.0000 0.3206 -0.0640 0.0000 -0.6753 -0.1280 17. H 6 (S) -0.0640 0.0128 -0.0000 -0.0640 0.0128 -0.0000 -0.1280 0.0087 18. H 6 (S) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 NAO 9 10 11 12 13 14 15 16 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. H 1 (S) -0.0000 -0.6753 -0.1280 -0.0000 0.3206 -0.0640 -0.0000 0.3206 2. H 1 (S) 0.0000 -0.1280 0.0087 0.0000 -0.0640 0.0128 0.0000 -0.0640 3. H 1 (S) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 4. H 2 (S) -0.0000 0.3206 -0.0640 -0.0000 -0.6753 -0.1280 -0.0000 0.3206 5. H 2 (S) 0.0000 -0.0640 0.0128 0.0000 -0.1280 0.0087 0.0000 -0.0640 6. H 2 (S) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 3 (S) -0.0000 0.3206 -0.0640 -0.0000 0.3206 -0.0640 -0.0000 -0.6753 8. H 3 (S) -0.0000 -0.0640 0.0128 0.0000 -0.0640 0.0128 0.0000 -0.1280 9. H 3 (S) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 10. H 4 (S) -0.0000 1.3164 -0.0000 -0.0000 0.3206 -0.0640 -0.0000 0.3206 11. H 4 (S) 0.0000 -0.0000 0.0169 0.0000 -0.0640 0.0128 0.0000 -0.0640 12. H 4 (S) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 13. H 5 (S) -0.0000 0.3206 -0.0640 -0.0000 1.3164 -0.0000 -0.0000 0.3206 14. H 5 (S) 0.0000 -0.0640 0.0128 0.0000 -0.0000 0.0169 0.0000 -0.0640 15. H 5 (S) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 16. H 6 (S) -0.0000 0.3206 -0.0640 -0.0000 0.3206 -0.0640 -0.0000 1.3164 17. H 6 (S) 0.0000 -0.0640 0.0128 0.0000 -0.0640 0.0128 0.0000 -0.0000 18. H 6 (S) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 NAO 17 18 ---------- ------- ------- 1. H 1 (S) -0.0640 -0.0000 2. H 1 (S) 0.0128 0.0000 3. H 1 (S) -0.0000 -0.0000 4. H 2 (S) -0.0640 -0.0000 5. H 2 (S) 0.0128 0.0000 6. H 2 (S) -0.0000 -0.0000 7. H 3 (S) -0.1280 -0.0000 8. H 3 (S) 0.0087 0.0000 9. H 3 (S) 0.0000 -0.0000 10. H 4 (S) -0.0640 -0.0000 11. H 4 (S) 0.0128 0.0000 12. H 4 (S) 0.0000 0.0000 13. H 5 (S) -0.0640 -0.0000 14. H 5 (S) 0.0128 0.0000 15. H 5 (S) 0.0000 0.0000 16. H 6 (S) -0.0000 -0.0000 17. H 6 (S) 0.0169 -0.0000 18. H 6 (S) -0.0000 -0.0000 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 6.62220 1.37780 0 4 0 0 1 2 0.11 2(2) 1.90 6.62220 1.37780 0 4 0 0 1 2 0.11 3(1) 1.80 6.62220 1.37780 0 4 0 0 1 2 0.11 4(2) 1.80 6.62220 1.37780 0 4 0 0 1 2 0.11 5(1) 1.70 6.62220 1.37780 0 4 0 0 1 2 0.11 6(2) 1.70 6.62220 1.37780 0 4 0 0 1 2 0.11 7(1) 1.60 6.62220 1.37780 0 4 0 0 1 2 0.11 8(2) 1.60 6.62220 1.37780 0 4 0 0 1 2 0.11 9(1) 1.50 6.62220 1.37780 0 4 0 0 1 2 0.11 10(2) 1.50 6.62220 1.37780 0 4 0 0 1 2 0.11 11(1) 1.90 6.62220 1.37780 0 4 0 0 1 2 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 1 has been relabelled BD* NBO 3 has been relabelled BD* NBO 4 has been relabelled BD* NBO 17 has been relabelled BD NBO 18 has been relabelled BD NBO 9 has been relabelled RY -------------------------------------------------------- Valence Lewis 1.88884 ( 23.611% of 8) ================== ============================ Total Lewis 1.88884 ( 23.611% of 8) ----------------------------------------------------- Valence non-Lewis 6.00000 ( 75.000% of 8) Rydberg non-Lewis 0.11116 ( 1.389% of 8) ================== ============================ Total non-Lewis 6.11116 ( 76.389% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD*( 1) H 1 - H 4 ( 50.00%) 0.7071* H 1 s(100.00%) 0.9979 0.0641 0.0000 ( 50.00%) -0.7071* H 4 s(100.00%) 0.9979 0.0641 -0.0000 2. (0.62220) BD ( 1) H 1 - H 4 ( 50.00%) 0.7071* H 1 s(100.00%) 0.9979 0.0641 0.0000 ( 50.00%) 0.7071* H 4 s(100.00%) 0.9979 0.0641 -0.0000 3. (2.00000) BD*( 1) H 2 - H 5 ( 50.00%) 0.7071* H 2 s(100.00%) 0.9979 0.0641 0.0000 ( 50.00%) -0.7071* H 5 s(100.00%) 0.9979 0.0641 -0.0000 4. (2.00000) BD*( 1) H 3 - H 6 ( 50.00%) 0.7071* H 3 s(100.00%) 0.9979 0.0641 0.0000 ( 50.00%) -0.7071* H 6 s(100.00%) 0.9979 0.0641 -0.0000 5. (0.02223) RY*( 1) H 1 s(100.00%) -0.0641 0.9979 0.0000 6. (0.00000) RY*( 2) H 1 s(100.00%) 7. (0.02223) RY*( 1) H 2 s(100.00%) -0.0641 0.9979 0.0000 8. (0.00000) RY*( 2) H 2 s(100.00%) 9. (0.02223) RY ( 1) H 3 s(100.00%) -0.0641 0.9979 0.0000 10. (0.00000) RY*( 2) H 3 s(100.00%) 11. (0.02223) RY*( 1) H 4 s(100.00%) -0.0641 0.9979 0.0000 12. (0.00000) RY*( 2) H 4 s(100.00%) 13. (0.02223) RY*( 1) H 5 s(100.00%) -0.0641 0.9979 0.0000 14. (0.00000) RY*( 2) H 5 s(100.00%) 15. (0.02223) RY*( 1) H 6 s(100.00%) -0.0641 0.9979 0.0000 16. (0.00000) RY*( 2) H 6 s(100.00%) 17. (0.62220) BD ( 1) H 2 - H 5 ( 50.00%) 0.7071* H 2 s(100.00%) 0.9979 0.0641 0.0000 ( 50.00%) 0.7071* H 5 s(100.00%) 0.9979 0.0641 -0.0000 18. (0.62220) BD ( 1) H 3 - H 6 ( 50.00%) 0.7071* H 3 s(100.00%) 0.9979 0.0641 0.0000 ( 50.00%) 0.7071* H 6 s(100.00%) 0.9979 0.0641 -0.0000 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 (Intermolecular threshold: 0.05 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 from unit 1 to unit 2 2. BD ( 1) H 1 - H 4 / 7. RY*( 1) H 2 5.51 0.35 0.069 2. BD ( 1) H 1 - H 4 / 8. RY*( 2) H 2 0.28 2.44 0.042 2. BD ( 1) H 1 - H 4 / 13. RY*( 1) H 5 5.51 0.35 0.069 2. BD ( 1) H 1 - H 4 / 14. RY*( 2) H 5 0.28 2.44 0.042 from unit 1 to unit 3 2. BD ( 1) H 1 - H 4 / 9. RY ( 1) H 3 5.51 0.35 0.069 2. BD ( 1) H 1 - H 4 / 10. RY*( 2) H 3 0.28 2.44 0.042 2. BD ( 1) H 1 - H 4 / 15. RY*( 1) H 6 5.51 0.35 0.069 2. BD ( 1) H 1 - H 4 / 16. RY*( 2) H 6 0.28 2.44 0.042 from unit 2 to unit 1 17. BD ( 1) H 2 - H 5 / 5. RY*( 1) H 1 5.51 0.35 0.069 17. BD ( 1) H 2 - H 5 / 6. RY*( 2) H 1 0.28 2.44 0.042 17. BD ( 1) H 2 - H 5 / 11. RY*( 1) H 4 5.51 0.35 0.069 17. BD ( 1) H 2 - H 5 / 12. RY*( 2) H 4 0.28 2.44 0.042 within unit 2 None above threshold from unit 2 to unit 3 17. BD ( 1) H 2 - H 5 / 9. RY ( 1) H 3 5.51 0.35 0.069 17. BD ( 1) H 2 - H 5 / 10. RY*( 2) H 3 0.28 2.44 0.042 17. BD ( 1) H 2 - H 5 / 15. RY*( 1) H 6 5.51 0.35 0.069 17. BD ( 1) H 2 - H 5 / 16. RY*( 2) H 6 0.28 2.44 0.042 from unit 3 to unit 1 18. BD ( 1) H 3 - H 6 / 5. RY*( 1) H 1 5.51 0.35 0.069 18. BD ( 1) H 3 - H 6 / 6. RY*( 2) H 1 0.28 2.44 0.042 18. BD ( 1) H 3 - H 6 / 11. RY*( 1) H 4 5.51 0.35 0.069 18. BD ( 1) H 3 - H 6 / 12. RY*( 2) H 4 0.28 2.44 0.042 from unit 3 to unit 2 18. BD ( 1) H 3 - H 6 / 7. RY*( 1) H 2 5.51 0.35 0.069 18. BD ( 1) H 3 - H 6 / 8. RY*( 2) H 2 0.28 2.44 0.042 18. BD ( 1) H 3 - H 6 / 13. RY*( 1) H 5 5.51 0.35 0.069 18. BD ( 1) H 3 - H 6 / 14. RY*( 2) H 5 0.28 2.44 0.042 within unit 3 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 4 2.00000 0.26446 2. BD ( 1) H 1 - H 4 0.62220 0.36402 17(r),18(r),7(r),9(r),13(r) 15(r),8(r),10(r),14(r),16(r) 5. RY*( 1) H 1 0.02223 0.71612 6. RY*( 2) H 1 0.00000 2.80618 11. RY*( 1) H 4 0.02223 0.71612 12. RY*( 2) H 4 0.00000 2.80618 ------------------------------- Total Lewis 0.62220 ( 23.3326%) Valence non-Lewis 2.00000 ( 75.0000%) Rydberg non-Lewis 0.04446 ( 1.6674%) ------------------------------- Total unit 1 2.66667 (100.0000%) Charge unit 1 -0.66667 Molecular unit 2 (H2) 3. BD*( 1) H 2 - H 5 2.00000 0.26446 7. RY*( 1) H 2 0.02223 0.71612 8. RY*( 2) H 2 0.00000 2.80618 13. RY*( 1) H 5 0.02223 0.71612 14. RY*( 2) H 5 0.00000 2.80618 17. BD ( 1) H 2 - H 5 0.62220 0.36402 18(r),2(r),5(r),9(r),11(r) 15(r),6(r),10(r),12(r),16(r) ------------------------------- Total Lewis 0.62220 ( 23.3326%) Valence non-Lewis 2.00000 ( 75.0000%) Rydberg non-Lewis 0.04446 ( 1.6674%) ------------------------------- Total unit 2 2.66667 (100.0000%) Charge unit 2 -0.66667 Molecular unit 3 (H2) 4. BD*( 1) H 3 - H 6 2.00000 0.26446 9. RY ( 1) H 3 0.02223 0.71612 10. RY*( 2) H 3 0.00000 2.80618 15. RY*( 1) H 6 0.02223 0.71612 16. RY*( 2) H 6 0.00000 2.80618 18. BD ( 1) H 3 - H 6 0.62220 0.36402 17(r),2(r),5(r),7(r),11(r) 13(r),6(r),8(r),12(r),14(r) ------------------------------- Total Lewis 0.62220 ( 23.3326%) Valence non-Lewis 2.00000 ( 75.0000%) Rydberg non-Lewis 0.04446 ( 1.6674%) ------------------------------- Total unit 3 2.66667 (100.0000%) Charge unit 3 -0.66667 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 -0.027277383 2 1 0.027277383 -0.000000000 0.000000000 3 1 0.000000000 0.027277383 -0.000000000 4 1 0.000000000 -0.000000000 0.027277383 5 1 -0.027277383 0.000000000 -0.000000000 6 1 -0.000000000 -0.027277383 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027277383 RMS 0.015748604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009644011 RMS 0.005567972 Search for a local minimum. Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.03632 0.03632 0.03632 0.08377 0.08377 Eigenvalues --- 0.08377 0.08377 0.10223 0.10223 0.10223 Eigenvalues --- 0.13387 0.13387 RFO step: Lambda=-1.16918637D-02 EMin= 3.63197162D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.02500000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.48D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50174 0.00964 0.00000 0.08660 0.08660 2.58835 R2 2.50174 0.00964 0.00000 0.08660 0.08660 2.58835 R3 2.50174 0.00964 0.00000 0.08660 0.08660 2.58835 R4 2.50174 0.00964 0.00000 0.08660 0.08660 2.58835 R5 2.50174 0.00964 0.00000 0.08660 0.08660 2.58835 R6 2.50174 0.00964 0.00000 0.08660 0.08660 2.58835 R7 2.50174 0.00964 0.00000 0.08660 0.08660 2.58835 R8 2.50174 0.00964 0.00000 0.08660 0.08660 2.58835 R9 2.50174 0.00964 0.00000 0.08660 0.08660 2.58835 R10 2.50174 0.00964 0.00000 0.08660 0.08660 2.58835 R11 2.50174 0.00964 0.00000 0.08660 0.08660 2.58835 R12 2.50174 0.00964 0.00000 0.08660 0.08660 2.58835 A1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A2 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009644 0.000450 NO RMS Force 0.005568 0.000300 NO Maximum Displacement 0.061237 0.001800 NO RMS Displacement 0.025000 0.001200 NO Predicted change in Energy=-6.252866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.968520 2 1 0 0.968520 0.000000 0.000000 3 1 0 0.000000 0.968520 -0.000000 4 1 0 -0.000000 0.000000 0.968520 5 1 0 -0.968520 0.000000 -0.000000 6 1 0 -0.000000 -0.968520 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.369694 0.000000 3 H 1.369694 1.369694 0.000000 4 H 1.937039 1.369694 1.369694 0.000000 5 H 1.369694 1.937039 1.369694 1.369694 0.000000 6 H 1.369694 1.369694 1.937039 1.369694 1.369694 6 6 H 0.000000 Stoichiometry H6(2-) Framework group OH[3C4(H.H)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000000 -0.000000 0.968520 2 1 0 -0.000000 0.968520 -0.000000 3 1 0 0.968520 -0.000000 0.000000 4 1 0 -0.000000 -0.000000 -0.968520 5 1 0 -0.000000 -0.968520 0.000000 6 1 0 -0.968520 -0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 133.6457836 133.6457836 133.6457836 Standard basis: 6-311G(d) (5D, 7F) There are 9 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 0 symmetry adapted cartesian basis functions of B2G symmetry. There are 0 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 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 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 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 18 basis functions, 30 primitive gaussians, 18 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.4557321261 Hartrees. NAtoms= 6 NActive= 6 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= 18 RedAO= T EigKep= 3.03D-02 NBF= 9 0 0 0 0 3 3 3 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 0 0 0 3 3 3 Initial guess from the checkpoint file: "nbo.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 (A1G) (T1U) (T1U) (T1U) Virtual (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (T1U) (T1U) (T1U) (A1G) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=8647892. 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) = -3.01831191011 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 1.9134 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 -0.019224249 2 1 0.019224249 -0.000000000 0.000000000 3 1 -0.000000000 0.019224249 -0.000000000 4 1 0.000000000 -0.000000000 0.019224249 5 1 -0.019224249 0.000000000 0.000000000 6 1 -0.000000000 -0.019224249 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019224249 RMS 0.011099125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006796798 RMS 0.003924133 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.50D-03 DEPred=-6.25D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.36D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05000000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.94D-16 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58835 0.00680 0.17321 0.00000 0.17321 2.76155 R2 2.58835 0.00680 0.17321 0.00000 0.17321 2.76155 R3 2.58835 0.00680 0.17321 0.00000 0.17321 2.76155 R4 2.58835 0.00680 0.17321 0.00000 0.17321 2.76155 R5 2.58835 0.00680 0.17321 0.00000 0.17321 2.76155 R6 2.58835 0.00680 0.17321 0.00000 0.17321 2.76155 R7 2.58835 0.00680 0.17321 0.00000 0.17321 2.76155 R8 2.58835 0.00680 0.17321 0.00000 0.17321 2.76155 R9 2.58835 0.00680 0.17321 0.00000 0.17321 2.76155 R10 2.58835 0.00680 0.17321 0.00000 0.17321 2.76155 R11 2.58835 0.00680 0.17321 0.00000 0.17321 2.76155 R12 2.58835 0.00680 0.17321 0.00000 0.17321 2.76155 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006797 0.000450 NO RMS Force 0.003924 0.000300 NO Maximum Displacement 0.122474 0.001800 NO RMS Displacement 0.050000 0.001200 NO Predicted change in Energy=-8.209060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -0.000000 -1.033330 2 1 0 1.033330 -0.000000 0.000000 3 1 0 0.000000 1.033330 -0.000000 4 1 0 -0.000000 -0.000000 1.033330 5 1 0 -1.033330 0.000000 -0.000000 6 1 0 -0.000000 -1.033330 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.461350 0.000000 3 H 1.461350 1.461350 0.000000 4 H 2.066661 1.461350 1.461350 0.000000 5 H 1.461350 2.066661 1.461350 1.461350 0.000000 6 H 1.461350 1.461350 2.066661 1.461350 1.461350 6 6 H 0.000000 Stoichiometry H6(2-) Framework group OH[3C4(H.H)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000000 -0.000000 1.033330 2 1 0 -0.000000 1.033330 -0.000000 3 1 0 1.033330 0.000000 0.000000 4 1 0 -0.000000 -0.000000 -1.033330 5 1 0 -0.000000 -1.033330 0.000000 6 1 0 -1.033330 -0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 117.4069357 117.4069357 117.4069357 Standard basis: 6-311G(d) (5D, 7F) There are 9 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 0 symmetry adapted cartesian basis functions of B2G symmetry. There are 0 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 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 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 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 18 basis functions, 30 primitive gaussians, 18 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.1135473805 Hartrees. NAtoms= 6 NActive= 6 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= 18 RedAO= T EigKep= 3.50D-02 NBF= 9 0 0 0 0 3 3 3 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 0 0 0 3 3 3 Initial guess from the checkpoint file: "nbo.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 (A1G) (T1U) (T1U) (T1U) Virtual (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (T1U) (T1U) (T1U) (A1G) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=8647892. 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) = -3.02765986770 A.U. after 9 cycles NFock= 9 Conv=0.81D-09 -V/T= 1.9514 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 -0.006959488 2 1 0.006959488 -0.000000000 0.000000000 3 1 -0.000000000 0.006959488 -0.000000000 4 1 0.000000000 -0.000000000 0.006959488 5 1 -0.006959488 0.000000000 0.000000000 6 1 -0.000000000 -0.006959488 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006959488 RMS 0.004018062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002460551 RMS 0.001420600 Search for a local minimum. Step number 3 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02504 0.03632 0.03632 0.03632 0.08377 Eigenvalues --- 0.08377 0.08377 0.10223 0.10223 0.10223 Eigenvalues --- 0.13387 0.13387 RFO step: Lambda= 0.00000000D+00 EMin= 2.50353389D-02 Quartic linear search produced a step of 0.81403. Iteration 1 RMS(Cart)= 0.04070133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.75D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76155 0.00246 0.14099 0.00000 0.14099 2.90254 R2 2.76155 0.00246 0.14099 -0.00000 0.14099 2.90254 R3 2.76155 0.00246 0.14099 -0.00000 0.14099 2.90254 R4 2.76155 0.00246 0.14099 0.00000 0.14099 2.90254 R5 2.76155 0.00246 0.14099 -0.00000 0.14099 2.90254 R6 2.76155 0.00246 0.14099 -0.00000 0.14099 2.90254 R7 2.76155 0.00246 0.14099 0.00000 0.14099 2.90254 R8 2.76155 0.00246 0.14099 0.00000 0.14099 2.90254 R9 2.76155 0.00246 0.14099 -0.00000 0.14099 2.90254 R10 2.76155 0.00246 0.14099 -0.00000 0.14099 2.90254 R11 2.76155 0.00246 0.14099 0.00000 0.14099 2.90254 R12 2.76155 0.00246 0.14099 -0.00000 0.14099 2.90254 A1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A2 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A7 1.57080 -0.00000 -0.00000 -0.00000 0.00000 1.57080 A8 1.57080 -0.00000 -0.00000 -0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 -0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 -0.00000 0.00000 1.57080 A12 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002461 0.000450 NO RMS Force 0.001421 0.000300 NO Maximum Displacement 0.099697 0.001800 NO RMS Displacement 0.040701 0.001200 NO Predicted change in Energy=-1.176969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -0.000000 -1.086088 2 1 0 1.086088 -0.000000 0.000000 3 1 0 0.000000 1.086088 0.000000 4 1 0 -0.000000 0.000000 1.086088 5 1 0 -1.086088 0.000000 -0.000000 6 1 0 -0.000000 -1.086088 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.535960 0.000000 3 H 1.535960 1.535960 0.000000 4 H 2.172176 1.535960 1.535960 0.000000 5 H 1.535960 2.172176 1.535960 1.535960 0.000000 6 H 1.535960 1.535960 2.172176 1.535960 1.535960 6 6 H 0.000000 Stoichiometry H6(2-) Framework group OH[3C4(H.H)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000000 0.000000 1.086088 2 1 0 -0.000000 1.086088 -0.000000 3 1 0 1.086088 0.000000 0.000000 4 1 0 -0.000000 -0.000000 -1.086088 5 1 0 -0.000000 -1.086088 0.000000 6 1 0 -1.086088 0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 106.2776875 106.2776875 106.2776875 Standard basis: 6-311G(d) (5D, 7F) There are 9 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 0 symmetry adapted cartesian basis functions of B2G symmetry. There are 0 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 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 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 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 18 basis functions, 30 primitive gaussians, 18 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 4.8651524754 Hartrees. NAtoms= 6 NActive= 6 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= 18 RedAO= T EigKep= 3.90D-02 NBF= 9 0 0 0 0 3 3 3 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 0 0 0 3 3 3 Initial guess from the checkpoint file: "nbo.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 (A1G) (T1U) (T1U) (T1U) Virtual (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=8647892. 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) = -3.02955996818 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 1.9773 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 0.000273271 2 1 -0.000273271 -0.000000000 0.000000000 3 1 0.000000000 -0.000273271 -0.000000000 4 1 0.000000000 0.000000000 -0.000273271 5 1 0.000273271 0.000000000 -0.000000000 6 1 0.000000000 0.000273271 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273271 RMS 0.000157773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000096616 RMS 0.000055781 Search for a local minimum. Step number 4 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.90D-03 DEPred=-1.18D-03 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 8.4853D-01 1.4652D+00 Trust test= 1.61D+00 RLast= 4.88D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01814 0.03632 0.03632 0.03632 0.08377 Eigenvalues --- 0.08377 0.08377 0.10223 0.10223 0.10223 Eigenvalues --- 0.13387 0.13387 RFO step: Lambda= 0.00000000D+00 EMin= 1.81367632D-02 Quartic linear search produced a step of -0.04340. Iteration 1 RMS(Cart)= 0.00176651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.24D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90254 -0.00010 -0.00612 0.00000 -0.00612 2.89642 R2 2.90254 -0.00010 -0.00612 -0.00000 -0.00612 2.89642 R3 2.90254 -0.00010 -0.00612 0.00000 -0.00612 2.89642 R4 2.90254 -0.00010 -0.00612 0.00000 -0.00612 2.89642 R5 2.90254 -0.00010 -0.00612 -0.00000 -0.00612 2.89642 R6 2.90254 -0.00010 -0.00612 -0.00000 -0.00612 2.89642 R7 2.90254 -0.00010 -0.00612 -0.00000 -0.00612 2.89642 R8 2.90254 -0.00010 -0.00612 0.00000 -0.00612 2.89642 R9 2.90254 -0.00010 -0.00612 -0.00000 -0.00612 2.89642 R10 2.90254 -0.00010 -0.00612 0.00000 -0.00612 2.89642 R11 2.90254 -0.00010 -0.00612 0.00000 -0.00612 2.89642 R12 2.90254 -0.00010 -0.00612 0.00000 -0.00612 2.89642 A1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A2 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 -0.00000 0.00000 1.57080 A7 1.57080 -0.00000 -0.00000 -0.00000 0.00000 1.57080 A8 1.57080 -0.00000 -0.00000 -0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A12 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.004327 0.001800 NO RMS Displacement 0.001767 0.001200 NO Predicted change in Energy=-3.019783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -0.000000 -1.083798 2 1 0 1.083798 -0.000000 0.000000 3 1 0 0.000000 1.083798 0.000000 4 1 0 -0.000000 0.000000 1.083798 5 1 0 -1.083798 0.000000 -0.000000 6 1 0 -0.000000 -1.083798 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.532722 0.000000 3 H 1.532722 1.532722 0.000000 4 H 2.167596 1.532722 1.532722 0.000000 5 H 1.532722 2.167596 1.532722 1.532722 0.000000 6 H 1.532722 1.532722 2.167596 1.532722 1.532722 6 6 H 0.000000 Stoichiometry H6(2-) Framework group OH[3C4(H.H)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000000 -0.000000 1.083798 2 1 0 -0.000000 1.083798 -0.000000 3 1 0 1.083798 -0.000000 0.000000 4 1 0 -0.000000 -0.000000 -1.083798 5 1 0 -0.000000 -1.083798 0.000000 6 1 0 -1.083798 -0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 106.7272337 106.7272337 106.7272337 Standard basis: 6-311G(d) (5D, 7F) There are 9 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 0 symmetry adapted cartesian basis functions of B2G symmetry. There are 0 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 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 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 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 18 basis functions, 30 primitive gaussians, 18 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 4.8754312220 Hartrees. NAtoms= 6 NActive= 6 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= 18 RedAO= T EigKep= 3.88D-02 NBF= 9 0 0 0 0 3 3 3 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 0 0 0 3 3 3 Initial guess from the checkpoint file: "nbo.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 (A1G) (T1U) (T1U) (T1U) Virtual (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) Keep R1 ints in memory in symmetry-blocked form, NReq=8647892. 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) = -3.02956350564 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 1.9763 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 -0.000001291 2 1 0.000001291 0.000000000 0.000000000 3 1 0.000000000 0.000001291 -0.000000000 4 1 0.000000000 0.000000000 0.000001291 5 1 -0.000001291 0.000000000 0.000000000 6 1 -0.000000000 -0.000001291 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001291 RMS 0.000000746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000457 RMS 0.000000264 Search for a local minimum. Step number 5 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.54D-06 DEPred=-3.02D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 1.4270D+00 6.3594D-02 Trust test= 1.17D+00 RLast= 2.12D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.01586 0.03632 0.03632 0.03632 0.08377 Eigenvalues --- 0.08377 0.08377 0.10223 0.10223 0.10223 Eigenvalues --- 0.13387 0.13387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.00262550D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.99530 0.00470 Iteration 1 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.30D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89642 0.00000 0.00003 0.00000 0.00003 2.89645 R2 2.89642 0.00000 0.00003 -0.00000 0.00003 2.89645 R3 2.89642 0.00000 0.00003 0.00000 0.00003 2.89645 R4 2.89642 0.00000 0.00003 -0.00000 0.00003 2.89645 R5 2.89642 0.00000 0.00003 -0.00000 0.00003 2.89645 R6 2.89642 0.00000 0.00003 0.00000 0.00003 2.89645 R7 2.89642 0.00000 0.00003 -0.00000 0.00003 2.89645 R8 2.89642 0.00000 0.00003 0.00000 0.00003 2.89645 R9 2.89642 0.00000 0.00003 -0.00000 0.00003 2.89645 R10 2.89642 0.00000 0.00003 0.00000 0.00003 2.89645 R11 2.89642 0.00000 0.00003 -0.00000 0.00003 2.89645 R12 2.89642 0.00000 0.00003 -0.00000 0.00003 2.89645 A1 1.57080 0.00000 0.00000 -0.00000 -0.00000 1.57080 A2 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A8 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A9 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A10 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-7.884013D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5327 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5327 -DE/DX = 0.0 ! ! R4 R(1,6) 1.5327 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5327 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5327 -DE/DX = 0.0 ! ! R7 R(2,6) 1.5327 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R9 R(3,5) 1.5327 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5327 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5327 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5327 -DE/DX = 0.0 ! ! A1 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A2 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A3 A(1,2,4) 90.0 -DE/DX = 0.0 ! ! A4 A(3,2,6) 90.0 -DE/DX = 0.0 ! ! A5 A(1,3,4) 90.0 -DE/DX = 0.0 ! ! A6 A(2,3,5) 90.0 -DE/DX = 0.0 ! ! A7 A(2,4,5) 90.0 -DE/DX = 0.0 ! ! A8 A(3,4,6) 90.0 -DE/DX = 0.0 ! ! A9 A(1,5,4) 90.0 -DE/DX = 0.0 ! ! A10 A(3,5,6) 90.0 -DE/DX = 0.0 ! ! A11 A(1,6,4) 90.0 -DE/DX = 0.0 ! ! A12 A(2,6,5) 90.0 -DE/DX = 0.0 ! ! D1 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,6,4) 0.0 -DE/DX = 0.0 ! ! D5 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,4,5) 0.0 -DE/DX = 0.0 ! ! D7 D(3,2,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(1,3,4,6) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,5,6) 0.0 -DE/DX = 0.0 ! ! D10 D(2,4,5,1) 0.0 -DE/DX = 0.0 ! ! D11 D(3,4,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(3,5,6,2) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -0.000000 -1.083798 2 1 0 1.083798 -0.000000 0.000000 3 1 0 0.000000 1.083798 0.000000 4 1 0 -0.000000 0.000000 1.083798 5 1 0 -1.083798 0.000000 -0.000000 6 1 0 -0.000000 -1.083798 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.532722 0.000000 3 H 1.532722 1.532722 0.000000 4 H 2.167596 1.532722 1.532722 0.000000 5 H 1.532722 2.167596 1.532722 1.532722 0.000000 6 H 1.532722 1.532722 2.167596 1.532722 1.532722 6 6 H 0.000000 Stoichiometry H6(2-) Framework group OH[3C4(H.H)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000000 -0.000000 1.083798 2 1 0 -0.000000 1.083798 -0.000000 3 1 0 1.083798 -0.000000 0.000000 4 1 0 -0.000000 -0.000000 -1.083798 5 1 0 -0.000000 -1.083798 0.000000 6 1 0 -1.083798 -0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 106.7272337 106.7272337 106.7272337 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (T1U) (T1U) (T1U) Virtual (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -0.00599 0.24178 0.24178 0.24178 Alpha virt. eigenvalues -- 0.44079 0.44079 0.58145 0.69113 0.69113 Alpha virt. eigenvalues -- 0.69113 0.77791 0.77791 2.66046 2.75468 Alpha virt. eigenvalues -- 2.75468 2.75468 2.89084 2.89084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 1.583825 0.044117 0.044117 -0.426960 0.044117 0.044117 2 H 0.044117 1.583825 0.044117 0.044117 -0.426960 0.044117 3 H 0.044117 0.044117 1.583825 0.044117 0.044117 -0.426960 4 H -0.426960 0.044117 0.044117 1.583825 0.044117 0.044117 5 H 0.044117 -0.426960 0.044117 0.044117 1.583825 0.044117 6 H 0.044117 0.044117 -0.426960 0.044117 0.044117 1.583825 Mulliken charges: 1 1 H -0.333333 2 H -0.333333 3 H -0.333333 4 H -0.333333 5 H -0.333333 6 H -0.333333 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 74.7053 Charge= -2.0000 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= -22.2099 YY= -22.2099 ZZ= -22.2099 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= -0.0000 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= -81.1468 YYYY= -81.1468 ZZZZ= -81.1468 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -24.4207 XXZZ= -24.4207 YYZZ= -24.4207 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.875431221986D+00 E-N=-1.901958776484D+01 KE= 3.103196683937D+00 Symmetry AG KE= 5.783914017218D-01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE= 0.000000000000D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 8.416017607386D-01 Symmetry B2U KE= 8.416017607386D-01 Symmetry B3U KE= 8.416017607385D-01 ******************************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 /AONAO / : Print the AO to NAO transformation /DMNAO / : Print the NAO density matrix Analyzing the SCF density Job title: ddd Storage needed: 1104 in NPA, 1389 in NBO (2684354320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.32728 0.28265 2 H 1 S Ryd( 2S) 0.00606 0.85357 3 H 1 S Ryd( 3S) 0.00000 2.61674 4 H 2 S Val( 1S) 1.32728 0.28265 5 H 2 S Ryd( 2S) 0.00606 0.85357 6 H 2 S Ryd( 3S) 0.00000 2.61674 7 H 3 S Val( 1S) 1.32728 0.28265 8 H 3 S Ryd( 2S) 0.00606 0.85357 9 H 3 S Ryd( 3S) 0.00000 2.61674 10 H 4 S Val( 1S) 1.32728 0.28265 11 H 4 S Ryd( 2S) 0.00606 0.85357 12 H 4 S Ryd( 3S) 0.00000 2.61674 13 H 5 S Val( 1S) 1.32728 0.28265 14 H 5 S Ryd( 2S) 0.00606 0.85357 15 H 5 S Ryd( 3S) 0.00000 2.61674 16 H 6 S Val( 1S) 1.32728 0.28265 17 H 6 S Ryd( 2S) 0.00606 0.85357 18 H 6 S Ryd( 3S) 0.00000 2.61674 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.33333 0.00000 1.32728 0.00606 1.33333 H 2 -0.33333 0.00000 1.32728 0.00606 1.33333 H 3 -0.33333 0.00000 1.32728 0.00606 1.33333 H 4 -0.33333 0.00000 1.32728 0.00606 1.33333 H 5 -0.33333 0.00000 1.32728 0.00606 1.33333 H 6 -0.33333 0.00000 1.32728 0.00606 1.33333 ======================================================================= * Total * -2.00000 0.00000 7.96366 0.03634 8.00000 Natural Population -------------------------------------------------------- Valence 7.96366 ( 99.5457% of 8) Natural Minimal Basis 7.96366 ( 99.5457% of 8) Natural Rydberg Basis 0.03634 ( 0.4543% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.33)2S( 0.01) H 2 1S( 1.33)2S( 0.01) H 3 1S( 1.33)2S( 0.01) H 4 1S( 1.33)2S( 0.01) H 5 1S( 1.33)2S( 0.01) H 6 1S( 1.33)2S( 0.01) NAOs in the AO basis: AO 1 2 3 4 5 6 7 8 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. H 1 (S) 0.2580 0.5151 1.4798 -0.0377 0.0385 -0.0394 -0.0377 0.0385 2. H 1 (S) 0.3413 0.8861 -2.3569 -0.0444 -0.0011 0.1439 -0.0444 -0.0011 3. H 1 (S) 0.9046 -2.0639 1.7190 -0.1724 0.4094 -0.2733 -0.1724 0.4094 4. H 2 (S) -0.0377 0.0385 -0.0394 0.2580 0.5151 1.4798 -0.0377 0.0385 5. H 2 (S) -0.0444 -0.0011 0.1439 0.3413 0.8861 -2.3569 -0.0444 -0.0011 6. H 2 (S) -0.1724 0.4094 -0.2733 0.9046 -2.0639 1.7190 -0.1724 0.4094 7. H 3 (S) -0.0377 0.0385 -0.0394 -0.0377 0.0385 -0.0394 0.2580 0.5151 8. H 3 (S) -0.0444 -0.0011 0.1439 -0.0444 -0.0011 0.1439 0.3413 0.8861 9. H 3 (S) -0.1724 0.4094 -0.2733 -0.1724 0.4094 -0.2733 0.9046 -2.0639 10. H 4 (S) 0.0263 -0.0331 0.0195 -0.0377 0.0385 -0.0394 -0.0377 0.0385 11. H 4 (S) 0.0376 0.0579 -0.1059 -0.0444 -0.0011 0.1439 -0.0444 -0.0011 12. H 4 (S) 0.1032 -0.4720 0.2387 -0.1724 0.4094 -0.2733 -0.1724 0.4094 13. H 5 (S) -0.0377 0.0385 -0.0394 0.0263 -0.0331 0.0195 -0.0377 0.0385 14. H 5 (S) -0.0444 -0.0011 0.1439 0.0376 0.0579 -0.1059 -0.0444 -0.0011 15. H 5 (S) -0.1724 0.4094 -0.2733 0.1032 -0.4720 0.2387 -0.1724 0.4094 16. H 6 (S) -0.0377 0.0385 -0.0394 -0.0377 0.0385 -0.0394 0.0263 -0.0331 17. H 6 (S) -0.0444 -0.0011 0.1439 -0.0444 -0.0011 0.1439 0.0376 0.0579 18. H 6 (S) -0.1724 0.4094 -0.2733 -0.1724 0.4094 -0.2733 0.1032 -0.4720 AO 9 10 11 12 13 14 15 16 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. H 1 (S) -0.0394 0.0263 -0.0331 0.0195 -0.0377 0.0385 -0.0394 -0.0377 2. H 1 (S) 0.1439 0.0376 0.0579 -0.1059 -0.0444 -0.0011 0.1439 -0.0444 3. H 1 (S) -0.2733 0.1032 -0.4720 0.2387 -0.1724 0.4094 -0.2733 -0.1724 4. H 2 (S) -0.0394 -0.0377 0.0385 -0.0394 0.0263 -0.0331 0.0195 -0.0377 5. H 2 (S) 0.1439 -0.0444 -0.0011 0.1439 0.0376 0.0579 -0.1059 -0.0444 6. H 2 (S) -0.2733 -0.1724 0.4094 -0.2733 0.1032 -0.4720 0.2387 -0.1724 7. H 3 (S) 1.4798 -0.0377 0.0385 -0.0394 -0.0377 0.0385 -0.0394 0.0263 8. H 3 (S) -2.3569 -0.0444 -0.0011 0.1439 -0.0444 -0.0011 0.1439 0.0376 9. H 3 (S) 1.7190 -0.1724 0.4094 -0.2733 -0.1724 0.4094 -0.2733 0.1032 10. H 4 (S) -0.0394 0.2580 0.5151 1.4798 -0.0377 0.0385 -0.0394 -0.0377 11. H 4 (S) 0.1439 0.3413 0.8861 -2.3569 -0.0444 -0.0011 0.1439 -0.0444 12. H 4 (S) -0.2733 0.9046 -2.0639 1.7190 -0.1724 0.4094 -0.2733 -0.1724 13. H 5 (S) -0.0394 -0.0377 0.0385 -0.0394 0.2580 0.5151 1.4798 -0.0377 14. H 5 (S) 0.1439 -0.0444 -0.0011 0.1439 0.3413 0.8861 -2.3569 -0.0444 15. H 5 (S) -0.2733 -0.1724 0.4094 -0.2733 0.9046 -2.0639 1.7190 -0.1724 16. H 6 (S) 0.0195 -0.0377 0.0385 -0.0394 -0.0377 0.0385 -0.0394 0.2580 17. H 6 (S) -0.1059 -0.0444 -0.0011 0.1439 -0.0444 -0.0011 0.1439 0.3413 18. H 6 (S) 0.2387 -0.1724 0.4094 -0.2733 -0.1724 0.4094 -0.2733 0.9046 AO 17 18 ---------- ------- ------- 1. H 1 (S) 0.0385 -0.0394 2. H 1 (S) -0.0011 0.1439 3. H 1 (S) 0.4094 -0.2733 4. H 2 (S) 0.0385 -0.0394 5. H 2 (S) -0.0011 0.1439 6. H 2 (S) 0.4094 -0.2733 7. H 3 (S) -0.0331 0.0195 8. H 3 (S) 0.0579 -0.1059 9. H 3 (S) -0.4720 0.2387 10. H 4 (S) 0.0385 -0.0394 11. H 4 (S) -0.0011 0.1439 12. H 4 (S) 0.4094 -0.2733 13. H 5 (S) 0.0385 -0.0394 14. H 5 (S) -0.0011 0.1439 15. H 5 (S) 0.4094 -0.2733 16. H 6 (S) 0.5151 1.4798 17. H 6 (S) 0.8861 -2.3569 18. H 6 (S) -2.0639 1.7190 NAO density matrix: NAO 1 2 3 4 5 6 7 8 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. H 1 (S) 1.3273 -0.0000 0.0000 0.3288 0.0387 -0.0000 0.3288 0.0387 2. H 1 (S) -0.0000 0.0061 -0.0000 0.0387 0.0046 -0.0000 0.0387 0.0046 3. H 1 (S) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 4. H 2 (S) 0.3288 0.0387 -0.0000 1.3273 -0.0000 -0.0000 0.3288 0.0387 5. H 2 (S) 0.0387 0.0046 -0.0000 -0.0000 0.0061 -0.0000 0.0387 0.0046 6. H 2 (S) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 7. H 3 (S) 0.3288 0.0387 -0.0000 0.3288 0.0387 -0.0000 1.3273 -0.0000 8. H 3 (S) 0.0387 0.0046 -0.0000 0.0387 0.0046 -0.0000 -0.0000 0.0061 9. H 3 (S) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 10. H 4 (S) -0.6697 0.0774 -0.0000 0.3288 0.0387 -0.0000 0.3288 0.0387 11. H 4 (S) 0.0774 0.0031 -0.0000 0.0387 0.0046 -0.0000 0.0387 0.0046 12. H 4 (S) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 13. H 5 (S) 0.3288 0.0387 -0.0000 -0.6697 0.0774 -0.0000 0.3288 0.0387 14. H 5 (S) 0.0387 0.0046 -0.0000 0.0774 0.0031 -0.0000 0.0387 0.0046 15. H 5 (S) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 16. H 6 (S) 0.3288 0.0387 -0.0000 0.3288 0.0387 -0.0000 -0.6697 0.0774 17. H 6 (S) 0.0387 0.0046 -0.0000 0.0387 0.0046 -0.0000 0.0774 0.0031 18. H 6 (S) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 NAO 9 10 11 12 13 14 15 16 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. H 1 (S) -0.0000 -0.6697 0.0774 -0.0000 0.3288 0.0387 -0.0000 0.3288 2. H 1 (S) -0.0000 0.0774 0.0031 0.0000 0.0387 0.0046 -0.0000 0.0387 3. H 1 (S) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 4. H 2 (S) -0.0000 0.3288 0.0387 -0.0000 -0.6697 0.0774 -0.0000 0.3288 5. H 2 (S) -0.0000 0.0387 0.0046 0.0000 0.0774 0.0031 0.0000 0.0387 6. H 2 (S) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 7. H 3 (S) -0.0000 0.3288 0.0387 -0.0000 0.3288 0.0387 -0.0000 -0.6697 8. H 3 (S) -0.0000 0.0387 0.0046 -0.0000 0.0387 0.0046 -0.0000 0.0774 9. H 3 (S) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 10. H 4 (S) -0.0000 1.3273 -0.0000 -0.0000 0.3288 0.0387 -0.0000 0.3288 11. H 4 (S) -0.0000 -0.0000 0.0061 0.0000 0.0387 0.0046 -0.0000 0.0387 12. H 4 (S) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 13. H 5 (S) -0.0000 0.3288 0.0387 -0.0000 1.3273 -0.0000 -0.0000 0.3288 14. H 5 (S) -0.0000 0.0387 0.0046 -0.0000 -0.0000 0.0061 0.0000 0.0387 15. H 5 (S) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 16. H 6 (S) -0.0000 0.3288 0.0387 -0.0000 0.3288 0.0387 -0.0000 1.3273 17. H 6 (S) -0.0000 0.0387 0.0046 -0.0000 0.0387 0.0046 -0.0000 -0.0000 18. H 6 (S) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 NAO 17 18 ---------- ------- ------- 1. H 1 (S) 0.0387 0.0000 2. H 1 (S) 0.0046 0.0000 3. H 1 (S) -0.0000 -0.0000 4. H 2 (S) 0.0387 0.0000 5. H 2 (S) 0.0046 0.0000 6. H 2 (S) -0.0000 0.0000 7. H 3 (S) 0.0774 0.0000 8. H 3 (S) 0.0031 0.0000 9. H 3 (S) -0.0000 -0.0000 10. H 4 (S) 0.0387 0.0000 11. H 4 (S) 0.0046 0.0000 12. H 4 (S) -0.0000 0.0000 13. H 5 (S) 0.0387 0.0000 14. H 5 (S) 0.0046 0.0000 15. H 5 (S) -0.0000 0.0000 16. H 6 (S) -0.0000 0.0000 17. H 6 (S) 0.0061 0.0000 18. H 6 (S) 0.0000 0.0000 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 6.65059 1.34941 0 4 0 0 1 2 0.11 2(2) 1.90 6.65059 1.34941 0 4 0 0 1 2 0.11 3(1) 1.80 6.65059 1.34941 0 4 0 0 1 2 0.11 4(2) 1.80 6.65059 1.34941 0 4 0 0 1 2 0.11 5(1) 1.70 6.65059 1.34941 0 4 0 0 1 2 0.11 6(2) 1.70 6.65059 1.34941 0 4 0 0 1 2 0.11 7(1) 1.60 6.65059 1.34941 0 4 0 0 1 2 0.11 8(2) 1.60 6.65059 1.34941 0 4 0 0 1 2 0.11 9(1) 1.50 6.65059 1.34941 0 4 0 0 1 2 0.11 10(2) 1.50 6.65059 1.34941 0 4 0 0 1 2 0.11 11(1) 1.90 6.65059 1.34941 0 4 0 0 1 2 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 1 has been relabelled BD* NBO 2 has been relabelled BD* NBO 4 has been relabelled BD* NBO 17 has been relabelled BD NBO 18 has been relabelled BD NBO 9 has been relabelled RY -------------------------------------------------------- Valence Lewis 1.95981 ( 24.498% of 8) ================== ============================ Total Lewis 1.95981 ( 24.498% of 8) ----------------------------------------------------- Valence non-Lewis 6.00000 ( 75.000% of 8) Rydberg non-Lewis 0.04019 ( 0.502% of 8) ================== ============================ Total non-Lewis 6.04019 ( 75.502% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD*( 1) H 1 - H 4 ( 50.00%) 0.7071* H 1 s(100.00%) 0.9992 -0.0387 0.0000 ( 50.00%) -0.7071* H 4 s(100.00%) 0.9992 -0.0387 -0.0000 2. (2.00000) BD*( 1) H 2 - H 5 ( 50.00%) 0.7071* H 2 s(100.00%) 0.9992 -0.0387 0.0000 ( 50.00%) -0.7071* H 5 s(100.00%) 0.9992 -0.0387 -0.0000 3. (0.65059) BD ( 1) H 2 - H 5 ( 50.00%) 0.7071* H 2 s(100.00%) 0.9992 -0.0387 0.0000 ( 50.00%) 0.7071* H 5 s(100.00%) 0.9992 -0.0387 -0.0000 4. (2.00000) BD*( 1) H 3 - H 6 ( 50.00%) 0.7071* H 3 s(100.00%) 0.9992 -0.0387 0.0000 ( 50.00%) -0.7071* H 6 s(100.00%) 0.9992 -0.0387 -0.0000 5. (0.00804) RY*( 1) H 1 s(100.00%) 0.0387 0.9992 0.0000 6. (0.00000) RY*( 2) H 1 s(100.00%) 7. (0.00804) RY*( 1) H 2 s(100.00%) 0.0387 0.9992 0.0000 8. (0.00000) RY*( 2) H 2 s(100.00%) 9. (0.00804) RY ( 1) H 3 s(100.00%) 0.0387 0.9992 0.0000 10. (0.00000) RY*( 2) H 3 s(100.00%) 11. (0.00804) RY*( 1) H 4 s(100.00%) 0.0387 0.9992 0.0000 12. (0.00000) RY*( 2) H 4 s(100.00%) 13. (0.00804) RY*( 1) H 5 s(100.00%) 0.0387 0.9992 0.0000 14. (0.00000) RY*( 2) H 5 s(100.00%) 15. (0.00804) RY*( 1) H 6 s(100.00%) 0.0387 0.9992 0.0000 16. (0.00000) RY*( 2) H 6 s(100.00%) 17. (0.65059) BD ( 1) H 1 - H 4 ( 50.00%) 0.7071* H 1 s(100.00%) 0.9992 -0.0387 0.0000 ( 50.00%) 0.7071* H 4 s(100.00%) 0.9992 -0.0387 -0.0000 18. (0.65059) BD ( 1) H 3 - H 6 ( 50.00%) 0.7071* H 3 s(100.00%) 0.9992 -0.0387 0.0000 ( 50.00%) 0.7071* H 6 s(100.00%) 0.9992 -0.0387 -0.0000 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 (Intermolecular threshold: 0.05 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 from unit 1 to unit 2 17. BD ( 1) H 1 - H 4 / 7. RY*( 1) H 2 2.76 0.54 0.060 17. BD ( 1) H 1 - H 4 / 8. RY*( 2) H 2 0.54 2.30 0.055 17. BD ( 1) H 1 - H 4 / 13. RY*( 1) H 5 2.76 0.54 0.060 17. BD ( 1) H 1 - H 4 / 14. RY*( 2) H 5 0.54 2.30 0.055 from unit 1 to unit 3 17. BD ( 1) H 1 - H 4 / 9. RY ( 1) H 3 2.76 0.54 0.060 17. BD ( 1) H 1 - H 4 / 10. RY*( 2) H 3 0.54 2.30 0.055 17. BD ( 1) H 1 - H 4 / 15. RY*( 1) H 6 2.76 0.54 0.060 17. BD ( 1) H 1 - H 4 / 16. RY*( 2) H 6 0.54 2.30 0.055 from unit 2 to unit 1 3. BD ( 1) H 2 - H 5 / 5. RY*( 1) H 1 2.76 0.54 0.060 3. BD ( 1) H 2 - H 5 / 6. RY*( 2) H 1 0.54 2.30 0.055 3. BD ( 1) H 2 - H 5 / 11. RY*( 1) H 4 2.76 0.54 0.060 3. BD ( 1) H 2 - H 5 / 12. RY*( 2) H 4 0.54 2.30 0.055 within unit 2 None above threshold from unit 2 to unit 3 3. BD ( 1) H 2 - H 5 / 9. RY ( 1) H 3 2.76 0.54 0.060 3. BD ( 1) H 2 - H 5 / 10. RY*( 2) H 3 0.54 2.30 0.055 3. BD ( 1) H 2 - H 5 / 15. RY*( 1) H 6 2.76 0.54 0.060 3. BD ( 1) H 2 - H 5 / 16. RY*( 2) H 6 0.54 2.30 0.055 from unit 3 to unit 1 18. BD ( 1) H 3 - H 6 / 5. RY*( 1) H 1 2.76 0.54 0.060 18. BD ( 1) H 3 - H 6 / 6. RY*( 2) H 1 0.54 2.30 0.055 18. BD ( 1) H 3 - H 6 / 11. RY*( 1) H 4 2.76 0.54 0.060 18. BD ( 1) H 3 - H 6 / 12. RY*( 2) H 4 0.54 2.30 0.055 from unit 3 to unit 2 18. BD ( 1) H 3 - H 6 / 7. RY*( 1) H 2 2.76 0.54 0.060 18. BD ( 1) H 3 - H 6 / 8. RY*( 2) H 2 0.54 2.30 0.055 18. BD ( 1) H 3 - H 6 / 13. RY*( 1) H 5 2.76 0.54 0.060 18. BD ( 1) H 3 - H 6 / 14. RY*( 2) H 5 0.54 2.30 0.055 within unit 3 9. RY ( 1) H 3 / 10. RY*( 2) H 3 0.82 1.76 0.535 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2) 1. BD*( 1) H 1 - H 4 2.00000 0.24178 5. RY*( 1) H 1 0.00804 0.85535 6. RY*( 2) H 1 0.00000 2.61674 11. RY*( 1) H 4 0.00804 0.85535 12. RY*( 2) H 4 0.00000 2.61674 17. BD ( 1) H 1 - H 4 0.65059 0.31996 18(r),3(r),7(r),9(r),13(r) 15(r),8(r),10(r),14(r),16(r) ------------------------------- Total Lewis 0.65059 ( 24.3971%) Valence non-Lewis 2.00000 ( 75.0000%) Rydberg non-Lewis 0.01608 ( 0.6029%) ------------------------------- Total unit 1 2.66667 (100.0000%) Charge unit 1 -0.66667 Molecular unit 2 (H2) 2. BD*( 1) H 2 - H 5 2.00000 0.24178 3. BD ( 1) H 2 - H 5 0.65059 0.31996 17(r),18(r),5(r),9(r),11(r) 15(r),6(r),10(r),12(r),16(r) 7. RY*( 1) H 2 0.00804 0.85535 8. RY*( 2) H 2 0.00000 2.61674 13. RY*( 1) H 5 0.00804 0.85535 14. RY*( 2) H 5 0.00000 2.61674 ------------------------------- Total Lewis 0.65059 ( 24.3971%) Valence non-Lewis 2.00000 ( 75.0000%) Rydberg non-Lewis 0.01608 ( 0.6029%) ------------------------------- Total unit 2 2.66667 (100.0000%) Charge unit 2 -0.66667 Molecular unit 3 (H2) 4. BD*( 1) H 3 - H 6 2.00000 0.24178 9. RY ( 1) H 3 0.00804 0.85535 10. RY*( 2) H 3 0.00000 2.61674 15. RY*( 1) H 6 0.00804 0.85535 16. RY*( 2) H 6 0.00000 2.61674 18. BD ( 1) H 3 - H 6 0.65059 0.31996 17(r),3(r),5(r),7(r),11(r) 13(r),6(r),8(r),12(r),14(r) ------------------------------- Total Lewis 0.65059 ( 24.3971%) Valence non-Lewis 2.00000 ( 75.0000%) Rydberg non-Lewis 0.01608 ( 0.6029%) ------------------------------- Total unit 3 2.66667 (100.0000%) Charge unit 3 -0.66667 1\1\GINC-NOTCH073\FOpt\RB3LYP\6-311G(d)\H6(2-)\U6021378\19-Mar-2020\0\ \#b3lyp/6-311G* opt freq pop(nboread)\\ddd\\-2,1\H,0.,0.,-1.0837981519 \H,1.0837981519,0.,0.\H,0.,1.0837981519,0.\H,0.,0.,1.0837981519\H,-1.0 837981519,0.,0.\H,0.,-1.0837981519,0.\\Version=ES64L-G16RevB.01\State= 1-A1G\HF=-3.0295635\RMSD=1.061e-09\RMSF=7.456e-07\Dipole=0.,0.,0.\Quad rupole=0.,0.,0.,0.,0.,0.\PG=OH [3C4(H1.H1)]\\@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 1 minutes 20.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 19 01:24:48 2020. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311G(d) Freq --------------------------------------------------------------------- 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=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=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=1,40=2/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "nbo.chk" --- ddd --- Charge = -2 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,0.,0.,-1.0837981519 H,0,1.0837981519,0.,0. H,0,0.,1.0837981519,0. H,0,0.,0.,1.0837981519 H,0,-1.0837981519,0.,0. H,0,0.,-1.0837981519,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5327 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5327 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.5327 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5327 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5327 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.5327 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5327 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.5327 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5327 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.5327 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5327 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 90.0 calculate D2E/DX2 analytically ! ! A2 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 90.0 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 90.0 calculate D2E/DX2 analytically ! ! A5 A(1,3,4) 90.0 calculate D2E/DX2 analytically ! ! A6 A(2,3,5) 90.0 calculate D2E/DX2 analytically ! ! A7 A(2,4,5) 90.0 calculate D2E/DX2 analytically ! ! A8 A(3,4,6) 90.0 calculate D2E/DX2 analytically ! ! A9 A(1,5,4) 90.0 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 90.0 calculate D2E/DX2 analytically ! ! A11 A(1,6,4) 90.0 calculate D2E/DX2 analytically ! ! A12 A(2,6,5) 90.0 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,6,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(6,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,2,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,4,6,1) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,5,6,2) 0.0 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 -1.083798 2 1 0 1.083798 -0.000000 0.000000 3 1 0 0.000000 1.083798 0.000000 4 1 0 -0.000000 0.000000 1.083798 5 1 0 -1.083798 0.000000 -0.000000 6 1 0 -0.000000 -1.083798 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.532722 0.000000 3 H 1.532722 1.532722 0.000000 4 H 2.167596 1.532722 1.532722 0.000000 5 H 1.532722 2.167596 1.532722 1.532722 0.000000 6 H 1.532722 1.532722 2.167596 1.532722 1.532722 6 6 H 0.000000 Stoichiometry H6(2-) Framework group OH[3C4(H.H)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000000 -0.000000 1.083798 2 1 0 -0.000000 1.083798 -0.000000 3 1 0 1.083798 -0.000000 0.000000 4 1 0 -0.000000 -0.000000 -1.083798 5 1 0 -0.000000 -1.083798 0.000000 6 1 0 -1.083798 -0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 106.7272337 106.7272337 106.7272337 Standard basis: 6-311G(d) (5D, 7F) There are 9 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 0 symmetry adapted cartesian basis functions of B2G symmetry. There are 0 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 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 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 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 18 basis functions, 30 primitive gaussians, 18 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 4.8754312220 Hartrees. NAtoms= 6 NActive= 6 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= 18 RedAO= T EigKep= 3.88D-02 NBF= 9 0 0 0 0 3 3 3 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 0 0 0 3 3 3 Initial guess from the checkpoint file: "nbo.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 (A1G) (T1U) (T1U) (T1U) Virtual (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) Keep R1 ints in memory in symmetry-blocked form, NReq=8647892. 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) = -3.02956350564 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 1.9763 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 18 NBasis= 18 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=8618590. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 9.33D-16 1.67D-08 XBig12= 1.09D+02 9.65D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 9.33D-16 1.67D-08 XBig12= 1.74D+01 2.90D+00. 6 vectors produced by pass 2 Test12= 9.33D-16 1.67D-08 XBig12= 8.40D-03 6.43D-02. 6 vectors produced by pass 3 Test12= 9.33D-16 1.67D-08 XBig12= 1.59D-05 2.48D-03. 6 vectors produced by pass 4 Test12= 9.33D-16 1.67D-08 XBig12= 1.58D-09 2.35D-05. 4 vectors produced by pass 5 Test12= 9.33D-16 1.67D-08 XBig12= 1.19D-14 7.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 34 with 6 vectors. Isotropic polarizability for W= 0.000000 54.44 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 (A1G) (T1U) (T1U) (T1U) Virtual (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -0.00599 0.24178 0.24178 0.24178 Alpha virt. eigenvalues -- 0.44079 0.44079 0.58145 0.69113 0.69113 Alpha virt. eigenvalues -- 0.69113 0.77791 0.77791 2.66046 2.75468 Alpha virt. eigenvalues -- 2.75468 2.75468 2.89084 2.89084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 1.583825 0.044117 0.044117 -0.426960 0.044117 0.044117 2 H 0.044117 1.583825 0.044117 0.044117 -0.426960 0.044117 3 H 0.044117 0.044117 1.583825 0.044117 0.044117 -0.426960 4 H -0.426960 0.044117 0.044117 1.583825 0.044117 0.044117 5 H 0.044117 -0.426960 0.044117 0.044117 1.583825 0.044117 6 H 0.044117 0.044117 -0.426960 0.044117 0.044117 1.583825 Mulliken charges: 1 1 H -0.333333 2 H -0.333333 3 H -0.333333 4 H -0.333333 5 H -0.333333 6 H -0.333333 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 APT charges: 1 1 H -0.333333 2 H -0.333333 3 H -0.333333 4 H -0.333333 5 H -0.333333 6 H -0.333333 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 74.7053 Charge= -2.0000 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= -22.2099 YY= -22.2099 ZZ= -22.2099 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= -0.0000 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= -81.1468 YYYY= -81.1468 ZZZZ= -81.1468 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -24.4207 XXZZ= -24.4207 YYZZ= -24.4207 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.875431221986D+00 E-N=-1.901958776484D+01 KE= 3.103196683937D+00 Symmetry AG KE= 5.783914017218D-01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE= 0.000000000000D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 8.416017607385D-01 Symmetry B2U KE= 8.416017607385D-01 Symmetry B3U KE= 8.416017607385D-01 Exact polarizability: 54.437 -0.000 54.437 0.000 -0.000 54.437 Approx polarizability: 92.220 0.000 92.220 0.000 -0.000 92.220 ******************************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 /AONAO / : Print the AO to NAO transformation /DMNAO / : Print the NAO density matrix Analyzing the SCF density Job title: ddd Storage needed: 1104 in NPA, 1389 in NBO (2684354320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.32728 0.28265 2 H 1 S Ryd( 2S) 0.00606 0.85357 3 H 1 S Ryd( 3S) 0.00000 2.61674 4 H 2 S Val( 1S) 1.32728 0.28265 5 H 2 S Ryd( 2S) 0.00606 0.85357 6 H 2 S Ryd( 3S) 0.00000 2.61674 7 H 3 S Val( 1S) 1.32728 0.28265 8 H 3 S Ryd( 2S) 0.00606 0.85357 9 H 3 S Ryd( 3S) 0.00000 2.61674 10 H 4 S Val( 1S) 1.32728 0.28265 11 H 4 S Ryd( 2S) 0.00606 0.85357 12 H 4 S Ryd( 3S) 0.00000 2.61674 13 H 5 S Val( 1S) 1.32728 0.28265 14 H 5 S Ryd( 2S) 0.00606 0.85357 15 H 5 S Ryd( 3S) 0.00000 2.61674 16 H 6 S Val( 1S) 1.32728 0.28265 17 H 6 S Ryd( 2S) 0.00606 0.85357 18 H 6 S Ryd( 3S) 0.00000 2.61674 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.33333 0.00000 1.32728 0.00606 1.33333 H 2 -0.33333 0.00000 1.32728 0.00606 1.33333 H 3 -0.33333 0.00000 1.32728 0.00606 1.33333 H 4 -0.33333 0.00000 1.32728 0.00606 1.33333 H 5 -0.33333 0.00000 1.32728 0.00606 1.33333 H 6 -0.33333 0.00000 1.32728 0.00606 1.33333 ======================================================================= * Total * -2.00000 0.00000 7.96366 0.03634 8.00000 Natural Population -------------------------------------------------------- Valence 7.96366 ( 99.5457% of 8) Natural Minimal Basis 7.96366 ( 99.5457% of 8) Natural Rydberg Basis 0.03634 ( 0.4543% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.33)2S( 0.01) H 2 1S( 1.33)2S( 0.01) H 3 1S( 1.33)2S( 0.01) H 4 1S( 1.33)2S( 0.01) H 5 1S( 1.33)2S( 0.01) H 6 1S( 1.33)2S( 0.01) NAOs in the AO basis: AO 1 2 3 4 5 6 7 8 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. H 1 (S) 0.2580 0.5151 1.4798 -0.0377 0.0385 -0.0394 -0.0377 0.0385 2. H 1 (S) 0.3413 0.8861 -2.3569 -0.0444 -0.0011 0.1439 -0.0444 -0.0011 3. H 1 (S) 0.9046 -2.0639 1.7190 -0.1724 0.4094 -0.2733 -0.1724 0.4094 4. H 2 (S) -0.0377 0.0385 -0.0394 0.2580 0.5151 1.4798 -0.0377 0.0385 5. H 2 (S) -0.0444 -0.0011 0.1439 0.3413 0.8861 -2.3569 -0.0444 -0.0011 6. H 2 (S) -0.1724 0.4094 -0.2733 0.9046 -2.0639 1.7190 -0.1724 0.4094 7. H 3 (S) -0.0377 0.0385 -0.0394 -0.0377 0.0385 -0.0394 0.2580 0.5151 8. H 3 (S) -0.0444 -0.0011 0.1439 -0.0444 -0.0011 0.1439 0.3413 0.8861 9. H 3 (S) -0.1724 0.4094 -0.2733 -0.1724 0.4094 -0.2733 0.9046 -2.0639 10. H 4 (S) 0.0263 -0.0331 0.0195 -0.0377 0.0385 -0.0394 -0.0377 0.0385 11. H 4 (S) 0.0376 0.0579 -0.1059 -0.0444 -0.0011 0.1439 -0.0444 -0.0011 12. H 4 (S) 0.1032 -0.4720 0.2387 -0.1724 0.4094 -0.2733 -0.1724 0.4094 13. H 5 (S) -0.0377 0.0385 -0.0394 0.0263 -0.0331 0.0195 -0.0377 0.0385 14. H 5 (S) -0.0444 -0.0011 0.1439 0.0376 0.0579 -0.1059 -0.0444 -0.0011 15. H 5 (S) -0.1724 0.4094 -0.2733 0.1032 -0.4720 0.2387 -0.1724 0.4094 16. H 6 (S) -0.0377 0.0385 -0.0394 -0.0377 0.0385 -0.0394 0.0263 -0.0331 17. H 6 (S) -0.0444 -0.0011 0.1439 -0.0444 -0.0011 0.1439 0.0376 0.0579 18. H 6 (S) -0.1724 0.4094 -0.2733 -0.1724 0.4094 -0.2733 0.1032 -0.4720 AO 9 10 11 12 13 14 15 16 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. H 1 (S) -0.0394 0.0263 -0.0331 0.0195 -0.0377 0.0385 -0.0394 -0.0377 2. H 1 (S) 0.1439 0.0376 0.0579 -0.1059 -0.0444 -0.0011 0.1439 -0.0444 3. H 1 (S) -0.2733 0.1032 -0.4720 0.2387 -0.1724 0.4094 -0.2733 -0.1724 4. H 2 (S) -0.0394 -0.0377 0.0385 -0.0394 0.0263 -0.0331 0.0195 -0.0377 5. H 2 (S) 0.1439 -0.0444 -0.0011 0.1439 0.0376 0.0579 -0.1059 -0.0444 6. H 2 (S) -0.2733 -0.1724 0.4094 -0.2733 0.1032 -0.4720 0.2387 -0.1724 7. H 3 (S) 1.4798 -0.0377 0.0385 -0.0394 -0.0377 0.0385 -0.0394 0.0263 8. H 3 (S) -2.3569 -0.0444 -0.0011 0.1439 -0.0444 -0.0011 0.1439 0.0376 9. H 3 (S) 1.7190 -0.1724 0.4094 -0.2733 -0.1724 0.4094 -0.2733 0.1032 10. H 4 (S) -0.0394 0.2580 0.5151 1.4798 -0.0377 0.0385 -0.0394 -0.0377 11. H 4 (S) 0.1439 0.3413 0.8861 -2.3569 -0.0444 -0.0011 0.1439 -0.0444 12. H 4 (S) -0.2733 0.9046 -2.0639 1.7190 -0.1724 0.4094 -0.2733 -0.1724 13. H 5 (S) -0.0394 -0.0377 0.0385 -0.0394 0.2580 0.5151 1.4798 -0.0377 14. H 5 (S) 0.1439 -0.0444 -0.0011 0.1439 0.3413 0.8861 -2.3569 -0.0444 15. H 5 (S) -0.2733 -0.1724 0.4094 -0.2733 0.9046 -2.0639 1.7190 -0.1724 16. H 6 (S) 0.0195 -0.0377 0.0385 -0.0394 -0.0377 0.0385 -0.0394 0.2580 17. H 6 (S) -0.1059 -0.0444 -0.0011 0.1439 -0.0444 -0.0011 0.1439 0.3413 18. H 6 (S) 0.2387 -0.1724 0.4094 -0.2733 -0.1724 0.4094 -0.2733 0.9046 AO 17 18 ---------- ------- ------- 1. H 1 (S) 0.0385 -0.0394 2. H 1 (S) -0.0011 0.1439 3. H 1 (S) 0.4094 -0.2733 4. H 2 (S) 0.0385 -0.0394 5. H 2 (S) -0.0011 0.1439 6. H 2 (S) 0.4094 -0.2733 7. H 3 (S) -0.0331 0.0195 8. H 3 (S) 0.0579 -0.1059 9. H 3 (S) -0.4720 0.2387 10. H 4 (S) 0.0385 -0.0394 11. H 4 (S) -0.0011 0.1439 12. H 4 (S) 0.4094 -0.2733 13. H 5 (S) 0.0385 -0.0394 14. H 5 (S) -0.0011 0.1439 15. H 5 (S) 0.4094 -0.2733 16. H 6 (S) 0.5151 1.4798 17. H 6 (S) 0.8861 -2.3569 18. H 6 (S) -2.0639 1.7190 NAO density matrix: NAO 1 2 3 4 5 6 7 8 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. H 1 (S) 1.3273 -0.0000 -0.0000 0.3288 0.0387 -0.0000 0.3288 0.0387 2. H 1 (S) -0.0000 0.0061 -0.0000 0.0387 0.0046 -0.0000 0.0387 0.0046 3. H 1 (S) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 4. H 2 (S) 0.3288 0.0387 -0.0000 1.3273 -0.0000 -0.0000 0.3288 0.0387 5. H 2 (S) 0.0387 0.0046 -0.0000 -0.0000 0.0061 -0.0000 0.0387 0.0046 6. H 2 (S) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 7. H 3 (S) 0.3288 0.0387 -0.0000 0.3288 0.0387 -0.0000 1.3273 -0.0000 8. H 3 (S) 0.0387 0.0046 -0.0000 0.0387 0.0046 -0.0000 -0.0000 0.0061 9. H 3 (S) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 10. H 4 (S) -0.6697 0.0774 -0.0000 0.3288 0.0387 -0.0000 0.3288 0.0387 11. H 4 (S) 0.0774 0.0031 -0.0000 0.0387 0.0046 -0.0000 0.0387 0.0046 12. H 4 (S) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 13. H 5 (S) 0.3288 0.0387 -0.0000 -0.6697 0.0774 -0.0000 0.3288 0.0387 14. H 5 (S) 0.0387 0.0046 -0.0000 0.0774 0.0031 0.0000 0.0387 0.0046 15. H 5 (S) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 16. H 6 (S) 0.3288 0.0387 -0.0000 0.3288 0.0387 -0.0000 -0.6697 0.0774 17. H 6 (S) 0.0387 0.0046 -0.0000 0.0387 0.0046 -0.0000 0.0774 0.0031 18. H 6 (S) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 NAO 9 10 11 12 13 14 15 16 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. H 1 (S) 0.0000 -0.6697 0.0774 -0.0000 0.3288 0.0387 -0.0000 0.3288 2. H 1 (S) -0.0000 0.0774 0.0031 -0.0000 0.0387 0.0046 -0.0000 0.0387 3. H 1 (S) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 4. H 2 (S) 0.0000 0.3288 0.0387 -0.0000 -0.6697 0.0774 -0.0000 0.3288 5. H 2 (S) 0.0000 0.0387 0.0046 -0.0000 0.0774 0.0031 0.0000 0.0387 6. H 2 (S) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 7. H 3 (S) -0.0000 0.3288 0.0387 -0.0000 0.3288 0.0387 -0.0000 -0.6697 8. H 3 (S) -0.0000 0.0387 0.0046 -0.0000 0.0387 0.0046 -0.0000 0.0774 9. H 3 (S) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 10. H 4 (S) 0.0000 1.3273 -0.0000 -0.0000 0.3288 0.0387 -0.0000 0.3288 11. H 4 (S) 0.0000 -0.0000 0.0061 -0.0000 0.0387 0.0046 0.0000 0.0387 12. H 4 (S) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 13. H 5 (S) 0.0000 0.3288 0.0387 -0.0000 1.3273 -0.0000 -0.0000 0.3288 14. H 5 (S) -0.0000 0.0387 0.0046 -0.0000 -0.0000 0.0061 -0.0000 0.0387 15. H 5 (S) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 16. H 6 (S) 0.0000 0.3288 0.0387 -0.0000 0.3288 0.0387 -0.0000 1.3273 17. H 6 (S) 0.0000 0.0387 0.0046 -0.0000 0.0387 0.0046 -0.0000 -0.0000 18. H 6 (S) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 NAO 17 18 ---------- ------- ------- 1. H 1 (S) 0.0387 0.0000 2. H 1 (S) 0.0046 0.0000 3. H 1 (S) -0.0000 -0.0000 4. H 2 (S) 0.0387 0.0000 5. H 2 (S) 0.0046 -0.0000 6. H 2 (S) -0.0000 0.0000 7. H 3 (S) 0.0774 0.0000 8. H 3 (S) 0.0031 0.0000 9. H 3 (S) 0.0000 -0.0000 10. H 4 (S) 0.0387 0.0000 11. H 4 (S) 0.0046 0.0000 12. H 4 (S) -0.0000 -0.0000 13. H 5 (S) 0.0387 0.0000 14. H 5 (S) 0.0046 -0.0000 15. H 5 (S) -0.0000 0.0000 16. H 6 (S) -0.0000 -0.0000 17. H 6 (S) 0.0061 0.0000 18. H 6 (S) 0.0000 0.0000 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 6.65059 1.34941 0 4 0 0 1 2 0.11 2(2) 1.90 6.65059 1.34941 0 4 0 0 1 2 0.11 3(1) 1.80 6.65059 1.34941 0 4 0 0 1 2 0.11 4(2) 1.80 6.65059 1.34941 0 4 0 0 1 2 0.11 5(1) 1.70 6.65059 1.34941 0 4 0 0 1 2 0.11 6(2) 1.70 6.65059 1.34941 0 4 0 0 1 2 0.11 7(1) 1.60 6.65059 1.34941 0 4 0 0 1 2 0.11 8(2) 1.60 6.65059 1.34941 0 4 0 0 1 2 0.11 9(1) 1.50 6.65059 1.34941 0 4 0 0 1 2 0.11 10(2) 1.50 6.65059 1.34941 0 4 0 0 1 2 0.11 11(1) 1.90 6.65059 1.34941 0 4 0 0 1 2 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 1 has been relabelled BD* NBO 2 has been relabelled BD* NBO 4 has been relabelled BD* NBO 17 has been relabelled BD NBO 18 has been relabelled BD NBO 9 has been relabelled RY -------------------------------------------------------- Valence Lewis 1.95981 ( 24.498% of 8) ================== ============================ Total Lewis 1.95981 ( 24.498% of 8) ----------------------------------------------------- Valence non-Lewis 6.00000 ( 75.000% of 8) Rydberg non-Lewis 0.04019 ( 0.502% of 8) ================== ============================ Total non-Lewis 6.04019 ( 75.502% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD*( 1) H 1 - H 4 ( 50.00%) 0.7071* H 1 s(100.00%) 0.9992 -0.0387 0.0000 ( 50.00%) -0.7071* H 4 s(100.00%) 0.9992 -0.0387 -0.0000 2. (2.00000) BD*( 1) H 2 - H 5 ( 50.00%) 0.7071* H 2 s(100.00%) 0.9992 -0.0387 0.0000 ( 50.00%) -0.7071* H 5 s(100.00%) 0.9992 -0.0387 -0.0000 3. (0.65059) BD ( 1) H 2 - H 5 ( 50.00%) 0.7071* H 2 s(100.00%) 0.9992 -0.0387 0.0000 ( 50.00%) 0.7071* H 5 s(100.00%) 0.9992 -0.0387 -0.0000 4. (2.00000) BD*( 1) H 3 - H 6 ( 50.00%) 0.7071* H 3 s(100.00%) 0.9992 -0.0387 0.0000 ( 50.00%) -0.7071* H 6 s(100.00%) 0.9992 -0.0387 -0.0000 5. (0.00804) RY*( 1) H 1 s(100.00%) 0.0387 0.9992 0.0000 6. (0.00000) RY*( 2) H 1 s(100.00%) 7. (0.00804) RY*( 1) H 2 s(100.00%) 0.0387 0.9992 0.0000 8. (0.00000) RY*( 2) H 2 s(100.00%) 9. (0.00804) RY ( 1) H 3 s(100.00%) 0.0387 0.9992 0.0000 10. (0.00000) RY*( 2) H 3 s(100.00%) 11. (0.00804) RY*( 1) H 4 s(100.00%) 0.0387 0.9992 0.0000 12. (0.00000) RY*( 2) H 4 s(100.00%) 13. (0.00804) RY*( 1) H 5 s(100.00%) 0.0387 0.9992 0.0000 14. (0.00000) RY*( 2) H 5 s(100.00%) 15. (0.00804) RY*( 1) H 6 s(100.00%) 0.0387 0.9992 0.0000 16. (0.00000) RY*( 2) H 6 s(100.00%) 17. (0.65059) BD ( 1) H 1 - H 4 ( 50.00%) 0.7071* H 1 s(100.00%) 0.9992 -0.0387 0.0000 ( 50.00%) 0.7071* H 4 s(100.00%) 0.9992 -0.0387 -0.0000 18. (0.65059) BD ( 1) H 3 - H 6 ( 50.00%) 0.7071* H 3 s(100.00%) 0.9992 -0.0387 0.0000 ( 50.00%) 0.7071* H 6 s(100.00%) 0.9992 -0.0387 -0.0000 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 (Intermolecular threshold: 0.05 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 from unit 1 to unit 2 17. BD ( 1) H 1 - H 4 / 7. RY*( 1) H 2 2.76 0.54 0.060 17. BD ( 1) H 1 - H 4 / 8. RY*( 2) H 2 0.54 2.30 0.055 17. BD ( 1) H 1 - H 4 / 13. RY*( 1) H 5 2.76 0.54 0.060 17. BD ( 1) H 1 - H 4 / 14. RY*( 2) H 5 0.54 2.30 0.055 from unit 1 to unit 3 17. BD ( 1) H 1 - H 4 / 9. RY ( 1) H 3 2.76 0.54 0.060 17. BD ( 1) H 1 - H 4 / 10. RY*( 2) H 3 0.54 2.30 0.055 17. BD ( 1) H 1 - H 4 / 15. RY*( 1) H 6 2.76 0.54 0.060 17. BD ( 1) H 1 - H 4 / 16. RY*( 2) H 6 0.54 2.30 0.055 from unit 2 to unit 1 3. BD ( 1) H 2 - H 5 / 5. RY*( 1) H 1 2.76 0.54 0.060 3. BD ( 1) H 2 - H 5 / 6. RY*( 2) H 1 0.54 2.30 0.055 3. BD ( 1) H 2 - H 5 / 11. RY*( 1) H 4 2.76 0.54 0.060 3. BD ( 1) H 2 - H 5 / 12. RY*( 2) H 4 0.54 2.30 0.055 within unit 2 None above threshold from unit 2 to unit 3 3. BD ( 1) H 2 - H 5 / 9. RY ( 1) H 3 2.76 0.54 0.060 3. BD ( 1) H 2 - H 5 / 10. RY*( 2) H 3 0.54 2.30 0.055 3. BD ( 1) H 2 - H 5 / 15. RY*( 1) H 6 2.76 0.54 0.060 3. BD ( 1) H 2 - H 5 / 16. RY*( 2) H 6 0.54 2.30 0.055 from unit 3 to unit 1 18. BD ( 1) H 3 - H 6 / 5. RY*( 1) H 1 2.76 0.54 0.060 18. BD ( 1) H 3 - H 6 / 6. RY*( 2) H 1 0.54 2.30 0.055 18. BD ( 1) H 3 - H 6 / 11. RY*( 1) H 4 2.76 0.54 0.060 18. BD ( 1) H 3 - H 6 / 12. RY*( 2) H 4 0.54 2.30 0.055 from unit 3 to unit 2 18. BD ( 1) H 3 - H 6 / 7. RY*( 1) H 2 2.76 0.54 0.060 18. BD ( 1) H 3 - H 6 / 8. RY*( 2) H 2 0.54 2.30 0.055 18. BD ( 1) H 3 - H 6 / 13. RY*( 1) H 5 2.76 0.54 0.060 18. BD ( 1) H 3 - H 6 / 14. RY*( 2) H 5 0.54 2.30 0.055 within unit 3 9. RY ( 1) H 3 / 10. RY*( 2) H 3 0.82 1.76 0.535 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2) 1. BD*( 1) H 1 - H 4 2.00000 0.24178 5. RY*( 1) H 1 0.00804 0.85535 6. RY*( 2) H 1 0.00000 2.61674 11. RY*( 1) H 4 0.00804 0.85535 12. RY*( 2) H 4 0.00000 2.61674 17. BD ( 1) H 1 - H 4 0.65059 0.31996 3(r),18(r),7(r),9(r),13(r) 15(r),8(r),10(r),14(r),16(r) ------------------------------- Total Lewis 0.65059 ( 24.3971%) Valence non-Lewis 2.00000 ( 75.0000%) Rydberg non-Lewis 0.01608 ( 0.6029%) ------------------------------- Total unit 1 2.66667 (100.0000%) Charge unit 1 -0.66667 Molecular unit 2 (H2) 2. BD*( 1) H 2 - H 5 2.00000 0.24178 3. BD ( 1) H 2 - H 5 0.65059 0.31996 17(r),18(r),5(r),9(r),11(r) 15(r),6(r),10(r),12(r),16(r) 7. RY*( 1) H 2 0.00804 0.85535 8. RY*( 2) H 2 0.00000 2.61674 13. RY*( 1) H 5 0.00804 0.85535 14. RY*( 2) H 5 0.00000 2.61674 ------------------------------- Total Lewis 0.65059 ( 24.3971%) Valence non-Lewis 2.00000 ( 75.0000%) Rydberg non-Lewis 0.01608 ( 0.6029%) ------------------------------- Total unit 2 2.66667 (100.0000%) Charge unit 2 -0.66667 Molecular unit 3 (H2) 4. BD*( 1) H 3 - H 6 2.00000 0.24178 9. RY ( 1) H 3 0.00804 0.85535 10. RY*( 2) H 3 0.00000 2.61674 15. RY*( 1) H 6 0.00804 0.85535 16. RY*( 2) H 6 0.00000 2.61674 18. BD ( 1) H 3 - H 6 0.65059 0.31996 3(r),17(r),5(r),7(r),11(r) 13(r),6(r),8(r),12(r),14(r) ------------------------------- Total Lewis 0.65059 ( 24.3971%) Valence non-Lewis 2.00000 ( 75.0000%) Rydberg non-Lewis 0.01608 ( 0.6029%) ------------------------------- Total unit 3 2.66667 (100.0000%) Charge unit 3 -0.66667 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 ----1461.9490-1461.9490-1461.9490 -703.1557 -703.1557 -703.1557 Low frequencies --- -0.0000 0.0001 0.0001 ****** 6 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 128.2021614 128.2021614 128.2021614 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 2 3 T2U T2U T2U Frequencies -- -1461.9490 -1461.9490 -1461.9490 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.2691 1.2691 1.2691 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 0.00 0.00 0.09 -0.00 -0.00 -0.00 0.50 0.00 2 1 -0.49 -0.00 -0.09 -0.09 -0.00 0.49 0.00 -0.00 0.00 3 1 0.00 -0.00 0.09 0.00 0.00 -0.49 -0.00 -0.50 -0.00 4 1 0.49 0.00 -0.00 0.09 -0.00 -0.00 -0.00 0.50 0.00 5 1 -0.49 0.00 -0.09 -0.09 -0.00 0.49 0.00 -0.00 0.00 6 1 0.00 -0.00 0.09 0.00 0.00 -0.49 0.00 -0.50 -0.00 4 5 6 T1U T1U T1U Frequencies -- -703.1557 -703.1557 -703.1557 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 0.2936 0.2936 0.2936 IR Inten -- 2355.4032 2355.4032 2355.4032 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.00 0.43 0.00 -0.29 -0.00 -0.21 -0.00 -0.39 2 1 -0.19 0.00 -0.21 0.00 0.58 0.00 -0.21 0.00 0.19 3 1 0.39 -0.00 -0.21 -0.00 -0.29 0.00 0.43 -0.00 0.19 4 1 -0.19 -0.00 0.43 0.00 -0.29 -0.00 -0.21 -0.00 -0.39 5 1 -0.19 0.00 -0.21 0.00 0.58 0.00 -0.21 0.00 0.19 6 1 0.39 -0.00 -0.21 -0.00 -0.29 0.00 0.43 -0.00 0.19 7 8 9 T2G T2G T2G Frequencies -- 966.6933 966.6933 966.6933 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 0.5549 0.5549 0.5549 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.50 0.00 -0.00 -0.03 -0.00 0.50 -0.00 -0.00 2 1 0.03 -0.00 0.50 0.50 -0.00 -0.03 0.00 -0.00 -0.00 3 1 -0.00 0.03 0.00 -0.00 0.50 -0.00 -0.00 0.00 0.50 4 1 -0.00 -0.50 -0.00 0.00 0.03 0.00 -0.50 0.00 -0.00 5 1 -0.03 0.00 -0.50 -0.50 -0.00 0.03 -0.00 0.00 0.00 6 1 -0.00 -0.03 -0.00 -0.00 -0.50 0.00 0.00 -0.00 -0.50 10 11 12 A1G EG EG Frequencies -- 1293.5704 1475.0691 1475.0691 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 0.9936 1.2920 1.2920 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.00 0.00 0.41 -0.00 0.00 -0.41 0.00 0.00 -0.40 2 1 -0.00 0.41 -0.00 -0.00 0.56 0.00 0.00 -0.16 0.00 3 1 0.41 0.00 0.00 -0.14 -0.00 -0.00 0.56 -0.00 0.00 4 1 -0.00 0.00 -0.41 0.00 -0.00 0.41 0.00 -0.00 0.40 5 1 -0.00 -0.41 -0.00 -0.00 -0.56 -0.00 0.00 0.16 -0.00 6 1 -0.41 0.00 -0.00 0.14 -0.00 0.00 -0.56 -0.00 -0.00 ------------------- - 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 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 6.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 16.90985 16.90985 16.90985 X -0.00763 0.00000 0.99997 Y 0.99997 0.00000 0.00763 Z -0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 24. Rotational temperatures (Kelvin) 5.12210 5.12210 5.12210 Rotational constants (GHZ): 106.72723 106.72723 106.72723 6 imaginary frequencies ignored. Zero-point vibrational energy 42729.3 (Joules/Mol) 10.21256 (Kcal/Mol) Vibrational temperatures: 1390.86 1390.86 1390.86 1861.16 2122.30 (Kelvin) 2122.30 Zero-point correction= 0.016275 (Hartree/Particle) Thermal correction to Energy= 0.019255 Thermal correction to Enthalpy= 0.020200 Thermal correction to Gibbs Free Energy= 0.000412 Sum of electronic and zero-point Energies= -3.013289 Sum of electronic and thermal Energies= -3.010308 Sum of electronic and thermal Enthalpies= -3.009364 Sum of electronic and thermal Free Energies= -3.029152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.083 7.522 41.647 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 31.355 Rotational 0.889 2.981 9.917 Vibrational 10.305 1.560 0.375 Q Log10(Q) Ln(Q) Total Bot 0.646584D+00 -0.189375 -0.436051 Total V=0 0.197917D+08 7.296483 16.800773 Vib (Bot) 0.337305D-07 -7.471977 -17.204863 Vib (V=0) 0.103248D+01 0.013881 0.031961 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.584465D+06 5.766758 13.278452 Rotational 0.327977D+02 1.515844 3.490360 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000001291 2 1 0.000001291 -0.000000000 0.000000000 3 1 -0.000000000 0.000001291 -0.000000000 4 1 -0.000000000 -0.000000000 0.000001291 5 1 -0.000001291 0.000000000 0.000000000 6 1 0.000000000 -0.000001291 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001291 RMS 0.000000746 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000457 RMS 0.000000264 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. ITU= 0 Eigenvalues --- -0.02591 -0.02591 -0.02591 -0.00508 -0.00508 Eigenvalues --- -0.00508 0.01595 0.01782 0.01782 0.01782 Eigenvalues --- 0.03414 0.03414 Eigenvalue 1 is -2.59D-02 should be greater than 0.000000 Eigenvector: D10 D1 D6 D3 R11 1 -0.38245 -0.38245 0.38245 0.38245 0.23314 R2 R12 R5 R7 R9 1 -0.23314 -0.19598 0.19598 -0.19566 0.19566 Eigenvalue 2 is -2.59D-02 should be greater than 0.000000 Eigenvector: D12 D7 D9 D5 R8 1 -0.38244 0.38244 0.38244 -0.38244 -0.23314 R4 R1 R10 R6 R3 1 0.23314 -0.19650 0.19650 0.19513 -0.19513 Eigenvalue 3 is -2.59D-02 should be greater than 0.000000 Eigenvector: D2 D11 D8 D4 R3 1 -0.38933 -0.38933 0.38933 0.38933 -0.19999 R6 R9 R7 R12 R5 1 0.19999 0.19963 -0.19963 0.19906 -0.19906 Eigenvalue 4 is -5.08D-03 should be greater than 0.000000 Eigenvector: R11 R2 R6 R3 R10 1 0.44876 -0.44876 0.23580 -0.23580 0.23501 R1 R9 R7 R12 R5 1 -0.23501 -0.21375 0.21375 0.21296 -0.21296 Eigenvalue 5 is -5.08D-03 should be greater than 0.000000 Eigenvector: R1 R10 R12 R5 R7 1 -0.31806 0.31806 0.31791 -0.31791 -0.31750 R9 R6 R3 A10 A4 1 0.31750 -0.31735 0.31735 -0.21938 0.21938 Eigenvalue 6 is -5.08D-03 should be greater than 0.000000 Eigenvector: R4 R8 R12 R5 R7 1 -0.44876 0.44876 -0.23549 0.23549 -0.23532 R9 R3 R6 R1 R10 1 0.23532 -0.21344 0.21344 -0.21327 0.21327 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.19D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89642 0.00000 0.00000 0.00003 0.00003 2.89645 R2 2.89642 0.00000 0.00000 0.00003 0.00003 2.89645 R3 2.89642 0.00000 0.00000 0.00003 0.00003 2.89645 R4 2.89642 0.00000 0.00000 0.00003 0.00003 2.89645 R5 2.89642 0.00000 0.00000 0.00003 0.00003 2.89645 R6 2.89642 0.00000 0.00000 0.00003 0.00003 2.89645 R7 2.89642 0.00000 0.00000 0.00003 0.00003 2.89645 R8 2.89642 0.00000 0.00000 0.00003 0.00003 2.89645 R9 2.89642 0.00000 0.00000 0.00003 0.00003 2.89645 R10 2.89642 0.00000 0.00000 0.00003 0.00003 2.89645 R11 2.89642 0.00000 0.00000 0.00003 0.00003 2.89645 R12 2.89642 0.00000 0.00000 0.00003 0.00003 2.89645 A1 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 -0.00000 0.00000 1.57080 A4 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A8 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-7.838626D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5327 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5327 -DE/DX = 0.0 ! ! R4 R(1,6) 1.5327 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5327 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5327 -DE/DX = 0.0 ! ! R7 R(2,6) 1.5327 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R9 R(3,5) 1.5327 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5327 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5327 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5327 -DE/DX = 0.0 ! ! A1 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A2 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A3 A(1,2,4) 90.0 -DE/DX = 0.0 ! ! A4 A(3,2,6) 90.0 -DE/DX = 0.0 ! ! A5 A(1,3,4) 90.0 -DE/DX = 0.0 ! ! A6 A(2,3,5) 90.0 -DE/DX = 0.0 ! ! A7 A(2,4,5) 90.0 -DE/DX = 0.0 ! ! A8 A(3,4,6) 90.0 -DE/DX = 0.0 ! ! A9 A(1,5,4) 90.0 -DE/DX = 0.0 ! ! A10 A(3,5,6) 90.0 -DE/DX = 0.0 ! ! A11 A(1,6,4) 90.0 -DE/DX = 0.0 ! ! A12 A(2,6,5) 90.0 -DE/DX = 0.0 ! ! D1 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,6,4) 0.0 -DE/DX = 0.0 ! ! D5 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,4,5) 0.0 -DE/DX = 0.0 ! ! D7 D(3,2,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(1,3,4,6) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,5,6) 0.0 -DE/DX = 0.0 ! ! D10 D(2,4,5,1) 0.0 -DE/DX = 0.0 ! ! D11 D(3,4,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(3,5,6,2) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 0.544370D+02 0.806673D+01 0.897545D+01 aniso 0.000000D+00 0.000000D+00 0.000000D+00 xx 0.544370D+02 0.806673D+01 0.897545D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.544370D+02 0.806673D+01 0.897545D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.544370D+02 0.806673D+01 0.897545D+01 ---------------------------------------------------------------------- 1\1\GINC-NOTCH073\Freq\RB3LYP\6-311G(d)\H6(2-)\U6021378\19-Mar-2020\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311G(d) Freq \\ddd\\-2,1\H,0.,0.,-1.0837981519\H,1.0837981519,0.,0.\H,0.,1.08379815 19,0.\H,0.,0.,1.0837981519\H,-1.0837981519,0.,0.\H,0.,-1.0837981519,0. \\Version=ES64L-G16RevB.01\State=1-A1G\HF=-3.0295635\RMSD=0.000e+00\RM SF=7.456e-07\ZeroPoint=0.0162747\Thermal=0.0192553\Dipole=0.,0.,0.\Dip oleDeriv=0.1171295,0.,0.,0.,0.1171295,0.,0.,0.,-1.234259,-1.234259,0., 0.,0.,0.1171295,0.,0.,0.,0.1171295,0.1171295,0.,0.,0.,-1.234259,0.,0., 0.,0.1171295,0.1171295,0.,0.,0.,0.1171295,0.,0.,0.,-1.234259,-1.234259 ,0.,0.,0.,0.1171295,0.,0.,0.,0.1171295,0.1171295,0.,0.,0.,-1.234259,0. ,0.,0.,0.1171295\Polar=54.4370174,0.,54.4370174,0.,0.,54.4370174\Quadr upole=0.,0.,0.,0.,0.,0.\PG=OH [3C4(H1.H1)]\NImag=6\\-0.01303915,0.,-0. 01303915,0.,0.,0.03201267,0.00314288,0.,0.00319422,0.03201267,0.,0.018 80747,0.,0.,-0.01303915,-0.00890946,0.,0.00314288,0.,0.,-0.01303915,0. 01880747,0.,0.,0.00314288,0.00890946,0.,-0.01303915,0.,0.00314288,0.00 319422,-0.00319422,0.00314288,0.,0.,0.03201267,0.,-0.00890946,0.003142 88,0.,0.,0.01880747,0.,0.,-0.01303915,-0.03086156,0.,0.,0.00314288,0., 0.00890946,0.01880747,0.,0.,-0.01303915,0.,-0.03086156,0.,0.,0.0188074 7,0.,0.,0.00314288,0.00890946,0.,-0.01303915,0.,0.,-0.04458421,-0.0031 9422,0.,0.00314288,0.,-0.00319422,0.00314288,0.,0.,0.03201267,0.003142 88,0.,-0.00319422,-0.04458421,0.,0.,0.00314288,0.00319422,0.,0.0031428 8,0.,0.00319422,0.03201267,0.,0.01880747,0.,0.,-0.03086156,0.,-0.00890 946,0.00314288,0.,0.,0.01880747,0.,0.,-0.01303915,0.00890946,0.,0.0031 4288,0.,0.,-0.03086156,0.,0.,0.01880747,-0.00890946,0.,0.00314288,0.,0 .,-0.01303915,0.01880747,0.,0.,0.00314288,-0.00890946,0.,-0.03086156,0 .,0.,0.01880747,0.,0.,0.00314288,0.00890946,0.,-0.01303915,0.,0.003142 88,-0.00319422,0.00319422,0.00314288,0.,0.,-0.04458421,0.,0.,0.0031428 8,0.00319422,-0.00319422,0.00314288,0.,0.,0.03201267,0.,0.00890946,0.0 0314288,0.,0.,0.01880747,0.,0.,-0.03086156,0.,-0.00890946,0.00314288,0 .,0.,0.01880747,0.,0.,-0.01303915\\0.,0.,0.00000129,-0.00000129,0.,0., 0.,-0.00000129,0.,0.,0.,-0.00000129,0.00000129,0.,0.,0.,0.00000129,0.\ \\@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 0 minutes 41.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 19 01:24:55 2020.