Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9520. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\H+\cd1017_y2_H_fr.c hk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- cd1017_y2_H_fr -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 H -1.00932 0.55901 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.009317 0.559006 0.000000 --------------------------------------------------------------------- Stoichiometry H(1+) Framework group OH[O(H)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-31G(d,p) (6D, 7F) There are 2 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 1 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 2 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 1 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 5 basis functions, 7 primitive gaussians, 5 cartesian basis functions 0 alpha electrons 0 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+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= 5 RedAO= T EigKep= 9.66D-01 NBF= 2 0 0 0 0 1 1 1 NBsUse= 5 1.00D-06 EigRej= -1.00D+00 NBFU= 2 0 0 0 0 1 1 1 ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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: Virtual (A1G) (A1G) (T1U) (T1U) (T1U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=859815. 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) = 0.000000000000E+00 A.U. after 3 cycles NFock= 3 Conv=0.00D+00 -V/T= 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 5 NBasis= 5 NAE= 0 NBE= 0 NFC= 0 NFV= 0 NROrb= 5 NOA= 0 NOB= 0 NVA= 5 NVB= 5 *** There is no correlation energy for this system *** Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 2 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=1 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=838424. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 0 vectors produced by pass 0 Test12= 0.00D+00 1.67D-08 XBig12= 0.00D+00 0.00D+00. CalDSu exits because no D1Ps are significant. Isotropic polarizability for W= 0.000000 0.00 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: Virtual (A1G) (A1G) (T1U) (T1U) (T1U) The electronic state is 1-A1G. Alpha virt. eigenvalues -- -0.49823 0.46093 1.63423 1.63423 1.63423 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--V (A1G)--V (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- -0.49823 0.46093 1.63423 1.63423 1.63423 1 1 H 1S 0.42743 1.25780 0.00000 0.00000 0.00000 2 2S 0.66545 -1.14975 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 1.00000 4 3PY 0.00000 0.00000 0.00000 1.00000 0.00000 5 3PZ 0.00000 0.00000 1.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.00000 2 2S 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.00000 2 2S 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 H 1S 0.00000 2 2S 0.00000 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00000 Condensed to atoms (all electrons): 1 1 H 0.000000 Mulliken charges: 1 1 H 1.000000 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 APT charges: 1 1 H 1.000000 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 0.0000 Charge= 1.0000 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= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 0.0000 YYYY= 0.0000 ZZZZ= 0.0000 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= 0.0000 XXZZ= 0.0000 YYZZ= 0.0000 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N= 0.000000000000D+00 KE= 0.000000000000D+00 Symmetry AG KE= 0.000000000000D+00 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= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--V -0.498233 0.509867 2 (A1G)--V 0.460935 1.776603 3 (T1U)--V 1.634229 2.750000 4 (T1U)--V 1.634229 2.750000 5 (T1U)--V 1.634229 2.750000 Total kinetic energy from orbitals= 0.000000000000D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: cd1017_y2_H_fr Storage needed: 125 in NPA, 177 in NBO ( 805306359 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 2S) 0.00000 0.07526 2 H 1 S Ryd( 1S) 0.00000 -0.11256 3 H 1 px Ryd( 2p) 0.00000 1.63423 4 H 1 py Ryd( 2p) 0.00000 1.63423 5 H 1 pz Ryd( 2p) 0.00000 1.63423 WARNING: Population inversion found on atom H 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 1.00000 0.00000 0.00000 0.00000 0.00000 ======================================================================= * Total * 1.00000 0.00000 0.00000 0.00000 0.00000 Natural Population -------------------------------------------------------- Natural Minimal Basis 0.00000 ( 0.0000% of 0) Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 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 0.00000 0.00000 0 0 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.00000) LP*( 1) H 1 s(100.00%) 2. (0.00000) RY*( 1) H 1 s(100.00%) 3. (0.00000) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 4. (0.00000) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 5. (0.00000) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H) 1. LP*( 1) H 1 0.00000 0.07526 2. RY*( 1) H 1 0.00000 -0.11256 3. RY*( 2) H 1 0.00000 1.63423 4. RY*( 3) H 1 0.00000 1.63423 5. RY*( 4) H 1 0.00000 1.63423 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 0.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0000 0.0000 0.0000 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.010000 Sum of electronic and zero-point Energies= 0.000000 Sum of electronic and thermal Energies= 0.001416 Sum of electronic and thermal Enthalpies= 0.002360 Sum of electronic and thermal Free Energies= -0.010000 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 0.889 2.981 26.014 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 26.014 Rotational 0.000 0.000 0.000 Vibrational 0.000 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.397679D+05 4.599533 10.590816 Total V=0 0.397679D+05 4.599533 10.590816 Vib (Bot) 0.100000D+01 0.000000 0.000000 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.397679D+05 4.599533 10.590816 Rotational 0.100000D+01 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 ITU= 0 Eigenvalues --- Angle between quadratic step and forces= 90.00 degrees. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.90733 0.00000 0.00000 0.00000 0.00000 -1.90733 Y1 1.05637 0.00000 0.00000 0.00000 0.00000 1.05637 Z1 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 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-040|Freq|RB3LYP|6-31G(d,p)|H1(1+)|CD101 7|02-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||cd1017_y2_H_fr||1,1|H,-1.00931676,0.5590062,0.||Version=EM64W-G09 RevD.01|State=1-A1G|HF=0.|RMSD=0.000e+000|RMSF=0.000e+000|Thermal=0.00 14163|Dipole=0.,0.,0.|DipoleDeriv=1.,0.,0.,0.,1.,0.,0.,0.,1.|Polar=0., 0.,0.,0.,0.,0.|PG=OH [O(H1)]|NImag=0||0.,0.,0.,0.,0.,0.||0.,0.,0.|||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 16:37:04 2019.