Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83983/Gau-16082.inp" -scrdir="/home/scan-user-1/run/83983/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16083. 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. 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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: ES64L-G09RevD.01 24-Apr-2013 21-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5801236.cx1b/rwf --------------------------------------------------------------------- # freq b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conver=9 --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ N2 Frequency ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.54772 N 0. 0. -0.54772 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 7 0 0.000000 0.000000 0.547720 2 7 0 0.000000 0.000000 -0.547720 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.547720 2 7 0 0.000000 0.000000 -0.547720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 60.1515215 60.1515215 Standard basis: 6-311G(d,p) (5D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 36 basis functions, 64 primitive gaussians, 38 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.6705645411 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 6.97D-03 NBF= 9 1 4 4 1 9 4 4 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 ExpMin= 2.01D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1111747. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -109.555929749 A.U. after 9 cycles NFock= 9 Conv=0.90D-09 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 36 NOA= 7 NOB= 7 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1086234. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 3.38D-15 1.67D-08 XBig12= 1.36D+01 2.45D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.38D-15 1.67D-08 XBig12= 9.51D+00 1.74D+00. 6 vectors produced by pass 2 Test12= 3.38D-15 1.67D-08 XBig12= 3.79D-02 6.63D-02. 6 vectors produced by pass 3 Test12= 3.38D-15 1.67D-08 XBig12= 1.17D-04 3.85D-03. 6 vectors produced by pass 4 Test12= 3.38D-15 1.67D-08 XBig12= 6.95D-07 4.63D-04. 6 vectors produced by pass 5 Test12= 3.38D-15 1.67D-08 XBig12= 8.81D-10 1.22D-05. 1 vectors produced by pass 6 Test12= 3.38D-15 1.67D-08 XBig12= 2.82D-12 5.41D-07. 1 vectors produced by pass 7 Test12= 3.38D-15 1.67D-08 XBig12= 1.85D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 8.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.41392 -14.41221 -1.13257 -0.55227 -0.46937 Alpha occ. eigenvalues -- -0.46937 -0.43155 Alpha virt. eigenvalues -- -0.02410 -0.02410 0.39144 0.50686 0.50686 Alpha virt. eigenvalues -- 0.51118 0.60264 0.66456 0.66456 0.76114 Alpha virt. eigenvalues -- 1.10949 1.67021 1.67021 1.70316 1.70316 Alpha virt. eigenvalues -- 2.16348 2.16348 2.41425 2.82819 2.82819 Alpha virt. eigenvalues -- 3.09528 3.51660 3.51660 3.86572 3.86572 Alpha virt. eigenvalues -- 4.11681 4.28242 34.91334 36.29955 Condensed to atoms (all electrons): 1 2 1 N 6.465848 0.534152 2 N 0.534152 6.465848 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 APT charges: 1 1 N 0.000000 2 N 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.7460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0638 YY= -10.0638 ZZ= -11.8137 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5833 YY= 0.5833 ZZ= -1.1666 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= -8.1551 YYYY= -8.1551 ZZZZ= -31.0228 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7184 XXZZ= -6.1377 YYZZ= -6.1377 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.367056454111D+01 E-N=-3.039590147132D+02 KE= 1.092519246358D+02 Symmetry AG KE= 5.348343227075D+01 Symmetry B1G KE= 1.275247269515D-34 Symmetry B2G KE= 3.349173983766D-32 Symmetry B3G KE= 1.767175728906D-32 Symmetry AU KE= 4.133458869182D-34 Symmetry B1U KE= 4.884096261239D+01 Symmetry B2U KE= 3.463764876357D+00 Symmetry B3U KE= 3.463764876357D+00 Exact polarizability: 6.071 0.000 6.071 0.000 0.000 13.746 Approx polarizability: 8.126 0.000 8.126 0.000 0.000 27.140 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 --- -0.8019 -0.8019 0.0005 0.0006 0.0006 2447.1164 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 2447.1164 Red. masses -- 14.0031 Frc consts -- 49.4064 IR Inten -- 0.0000 Atom AN X Y Z 1 7 0.00 0.00 0.71 2 7 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Molecular mass: 28.00615 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 30.00325 30.00325 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.88681 Rotational constant (GHZ): 60.151522 Zero-point vibrational energy 14637.0 (Joules/Mol) 3.49833 (Kcal/Mol) Vibrational temperatures: 3520.85 (Kelvin) Zero-point correction= 0.005575 (Hartree/Particle) Thermal correction to Energy= 0.007935 Thermal correction to Enthalpy= 0.008880 Thermal correction to Gibbs Free Energy= -0.012858 Sum of electronic and zero-point Energies= -109.550355 Sum of electronic and thermal Energies= -109.547994 Sum of electronic and thermal Enthalpies= -109.547050 Sum of electronic and thermal Free Energies= -109.568787 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.980 4.970 45.750 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.825 Vibrational 3.498 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.820417D+06 5.914035 13.617569 Total V=0 0.300832D+09 8.478324 19.522064 Vib (Bot) 0.272718D-02 -2.564286 -5.904488 Vib (V=0) 0.100001D+01 0.000003 0.000007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582553D+07 6.765335 15.577760 Rotational 0.516400D+02 1.712986 3.944296 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000002046 2 7 0.000000000 0.000000000 0.000002046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000001181 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 X2 Y2 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 1.58670 X2 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 -1.58670 0.00000 0.00000 Z2 Z2 1.58670 ITU= 0 Eigenvalues --- 3.17339 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 2.15D-22 for atom 2. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.03504 0.00000 0.00000 0.00000 0.00000 1.03504 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -1.03504 0.00000 0.00000 0.00000 0.00000 -1.03504 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.319295D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-34-2\Freq\RB3LYP\6-311G(d,p)\N2\SCAN-USER-1\21-Nov-201 3\0\\# freq b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conv er=9\\N2 Frequency\\0,1\N,0.,0.,0.54772\N,0.,0.,-0.54772\\Version=ES64 L-G09RevD.01\State=1-SGG\HF=-109.5559297\RMSD=9.025e-10\RMSF=1.181e-06 \ZeroPoint=0.0055749\Thermal=0.0079355\Dipole=0.,0.,0.\DipoleDeriv=0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\Polar=6.0714946,0., 6.0714946,0.,0.,13.7457775\PG=D*H [C*(N1.N1)]\NImag=0\\-0.00000017,0., -0.00000017,0.,0.,1.58669738,0.00000017,0.,0.,-0.00000017,0.,0.0000001 7,0.,0.,-0.00000017,0.,0.,-1.58669738,0.,0.,1.58669738\\0.,0.,0.000002 05,0.,0.,-0.00000205\\\@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 0 minutes 10.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 21 15:17:03 2013.