Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-21629.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 21630. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 24-Oct-2005 ****************************************** %chk=diliacetylene.chk ------------------------------------------------------- # mp2/6-31+g(d) guess=read geom=checkpoint freq=noraman ------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- dilithioacetylene ----------------- Redundant internal coordinates taken from checkpoint file: diliacetylene.chk Charge = 0 Multiplicity = 1 C,0,0.,0.642143654,0. C,0,0.,-0.642143654,0. Li,0,1.9290076821,0.,0. Li,0,-1.9290076821,0.,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) 1.2843 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.0331 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.0331 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.0331 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.0331 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 143.176 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 143.176 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.642144 0.000000 2 6 0 0.000000 -0.642144 0.000000 3 3 0 1.929008 0.000000 0.000000 4 3 0 -1.929008 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.284287 0.000000 3 Li 2.033081 2.033081 0.000000 4 Li 2.033081 2.033081 3.858015 0.000000 Stoichiometry C2Li2 Framework group D2H[C2'(C.C),C2"(Li.Li)] Deg. of freedom 2 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.642144 0.000000 2 6 0 0.000000 -0.642144 0.000000 3 3 0 0.000000 0.000000 1.929008 4 3 0 0.000000 0.000000 -1.929008 --------------------------------------------------------------------- Rotational constants (GHZ): 51.0671434 9.6789763 8.1367777 Standard basis: 6-31+G(d) (6D, 7F) There are 20 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 14 symmetry adapted basis functions of B1U symmetry. There are 14 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 128 primitive gaussians, 76 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 34.8082947371 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 20 5 5 8 2 14 14 8 NBsUse= 76 1.00D-06 NBFU= 20 5 5 8 2 14 14 8 Initial guess read from the checkpoint file: diliacetylene.chk Initial guess orbital symmetries: Occupied (AG) (B2U) (AG) (B1U) (AG) (B2U) (B1U) (AG) (B3U) Virtual (AG) (B1U) (B3U) (B2U) (B2G) (B3G) (B1U) (AG) (AG) (B1U) (B3G) (B3U) (B2U) (B2G) (AG) (B1U) (B1G) (B3G) (B2U) (AG) (B3U) (B1U) (AG) (B2G) (B3U) (B2U) (B3G) (B2U) (B1G) (AG) (B1U) (B3G) (AG) (B1U) (AU) (B2G) (AG) (B1G) (B2U) (B1U) (B3U) (B2U) (AG) (B3G) (AG) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B2U) (AG) (B1U) (B3U) (B2G) (B1U) (AG) (AU) (B2U) (AG) (B1G) (B3G) (B2U) (B2U) (AG) 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. Keep R1 integrals in memory in canonical form, NReq= 5369037. SCF Done: E(RHF) = -90.5664620036 A.U. after 1 cycles Convg = 0.2349D-09 -V/T = 2.0019 S**2 = 0.0000 ExpMin= 7.40D-03 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 76 NBasis= 76 NAE= 9 NBE= 9 NFC= 4 NFV= 0 NROrb= 72 NOA= 5 NOB= 5 NVA= 67 NVB= 67 **** Warning!!: The largest alpha MO coefficient is 0.46064334D+02 Disk-based method using ON**2 memory for 5 occupieds at a time. Permanent disk used for amplitudes= 443205 words. Estimated scratch disk usage= 2284508 words. Actual scratch disk usage= 2284508 words. JobTyp=1 Pass 1: I= 5 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1792892591D-01 E2= -0.3669989377D-01 alpha-beta T2 = 0.9577468361D-01 E2= -0.2016303325D+00 beta-beta T2 = 0.1792892591D-01 E2= -0.3669989377D-01 ANorm= 0.1063782184D+01 E2 = -0.2750301200D+00 EUMP2 = -0.90841492123634D+02 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 5103503. There are 15 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 12 vectors were produced by pass 5. 12 vectors were produced by pass 6. 7 vectors were produced by pass 7. 4 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 1.20D-15 Conv= 1.00D-12. Inverted reduced A of dimension 96 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 6291456. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 727218 In DefCFB: NBatch= 1, ICI= 9, ICA= 67, LFMax= 14 Large arrays: LIAPS= 13931712, LIARS= 6095124 words. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 6039184 LASXX= 1798812 LTotXX= 1798812 LenRXX= 3667725 LTotAB= 1868913 MaxLAS= 857052 LenRXY= 0 NonZer= 5466537 LenScr= 8939520 LnRSAI= 857052 LnScr1= 1927680 LExtra= 0 Total= 15391977 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 9. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1792892591D-01 E2= -0.3669989377D-01 alpha-beta T2 = 0.9577468361D-01 E2= -0.2016303325D+00 beta-beta T2 = 0.1792892591D-01 E2= -0.3669989377D-01 ANorm= 0.1504415192D+01 E2= -0.2750301200D+00 EUMP2= -0.90841492123634D+02 DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Would need an additional 3093056 words for in-memory AO integral storage. DD1Dir will call FoFDir 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0 NumPrc= 1. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 90 IRICut= 90 DoRegI=T DoRafI=T ISym2E=-1 JSym2E=1. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B2U) (AG) (B1U) (AG) (B2U) (B1U) (AG) (B3U) Virtual (AG) (B1U) (B3U) (B2U) (B2G) (B3G) (B1U) (AG) (AG) (B1U) (B3G) (B3U) (B2U) (B2G) (AG) (B1U) (B1G) (B3G) (B2U) (AG) (B3U) (B1U) (AG) (B2G) (B3U) (B2U) (B3G) (B2U) (B1G) (AG) (B1U) (B3G) (AG) (B1U) (AU) (B2G) (AG) (B1G) (B2U) (B1U) (B3U) (B2U) (AG) (B3G) (AG) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B2U) (AG) (B1U) (B3U) (B2G) (B1U) (AG) (AU) (B2U) (AG) (B1G) (B3G) (B2U) (B2U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.13188 -11.12947 -2.43942 -2.43942 -0.91451 Alpha occ. eigenvalues -- -0.42961 -0.34272 -0.30320 -0.29344 Alpha virt. eigenvalues -- 0.00360 0.00415 0.02044 0.02142 0.02235 Alpha virt. eigenvalues -- 0.02301 0.02585 0.02994 0.05027 0.05822 Alpha virt. eigenvalues -- 0.08020 0.09152 0.09374 0.09576 0.12295 Alpha virt. eigenvalues -- 0.12400 0.15457 0.16878 0.17559 0.18577 Alpha virt. eigenvalues -- 0.22292 0.23339 0.25383 0.25502 0.27915 Alpha virt. eigenvalues -- 0.27984 0.31482 0.33065 0.34540 0.34580 Alpha virt. eigenvalues -- 0.36041 0.40386 0.44339 0.57027 0.59941 Alpha virt. eigenvalues -- 0.60202 0.66127 0.67765 0.68562 0.68718 Alpha virt. eigenvalues -- 0.78353 0.79267 0.87164 0.96506 1.04443 Alpha virt. eigenvalues -- 1.09554 1.10767 1.14872 1.27241 1.27954 Alpha virt. eigenvalues -- 1.31993 1.34010 1.54569 1.57759 1.75585 Alpha virt. eigenvalues -- 1.90903 2.13087 2.27001 2.33016 2.33463 Alpha virt. eigenvalues -- 2.44128 2.69519 2.91546 2.97242 3.30179 Alpha virt. eigenvalues -- 4.80466 4.81614 Condensed to atoms (all electrons): 1 2 3 4 1 C 5.359076 0.757557 0.018325 0.018325 2 C 0.757557 5.359076 0.018325 0.018325 3 Li 0.018325 0.018325 3.405457 -0.595389 4 Li 0.018325 0.018325 -0.595389 3.405457 Mulliken atomic charges: 1 1 C -0.153282 2 C -0.153282 3 Li 0.153282 4 Li 0.153282 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.153282 2 C -0.153282 3 Li 0.153282 4 Li 0.153282 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.760984 2 C -0.760984 3 Li 0.760984 4 Li 0.760984 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.760984 2 C -0.760984 3 Li 0.760984 4 Li 0.760984 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 123.4354 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= -21.0363 YY= -26.8138 ZZ= 12.8308 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3632 YY= -15.1407 ZZ= 24.5039 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= -42.5133 YYYY= -99.9140 ZZZZ= 62.8758 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.4804 XXZZ= -20.6838 YYZZ= -28.5107 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.480829473709D+01 E-N=-2.822968803152D+02 KE= 9.039473075348D+01 Symmetry AG KE= 4.482417115745D+01 Symmetry B1G KE= 2.765914897411D-32 Symmetry B2G KE= 1.088867119796D-19 Symmetry B3G KE= 8.704022845372D-20 Symmetry AU KE= 6.451075720770D-34 Symmetry B1U KE= 9.134067610085D+00 Symmetry B2U KE= 3.475757872155D+01 Symmetry B3U KE= 1.678913264398D+00 Exact polarizability: 41.794 0.000 55.302 0.000 0.000 59.453 Approx polarizability: 29.651 0.000 42.846 0.000 0.000 37.177 Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0010 -0.0002 12.9383 13.2697 14.9003 Low frequencies --- 62.0657 180.5348 283.1916 Diagonal vibrational polarizability: 1418.7458919 134.4960414 26.5048466 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 B3U B2U B3G Frequencies -- 62.0657 180.5348 283.1916 Red. masses -- 8.2857 8.2857 10.7799 Frc consts -- 0.0188 0.1591 0.5094 IR Inten -- 203.0834 162.8914 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.61 2 6 0.36 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.61 3 3 -0.61 0.00 0.00 0.00 -0.61 0.00 0.00 0.35 0.00 4 3 -0.61 0.00 0.00 0.00 -0.61 0.00 0.00 -0.35 0.00 4 5 6 AG B1U AG Frequencies -- 550.1267 665.7955 1765.2163 Red. masses -- 7.0160 8.2857 12.0000 Frc consts -- 1.2510 2.1640 22.0306 IR Inten -- 0.0000 436.5902 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.71 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.36 0.00 -0.71 0.00 3 3 0.00 0.00 0.71 0.00 0.00 -0.61 0.00 0.00 0.00 4 3 0.00 0.00 -0.71 0.00 0.00 -0.61 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 3 and mass 7.01600 Atom 4 has atomic number 3 and mass 7.01600 Molecular mass: 38.03201 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 35.34056 186.45993 221.80048 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 2.45083 0.46452 0.39050 Rotational constants (GHZ): 51.06714 9.67898 8.13678 Zero-point vibrational energy 20976.1 (Joules/Mol) 5.01341 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.30 259.75 407.45 791.51 957.93 (Kelvin) 2539.75 Zero-point correction= 0.007989 (Hartree/Particle) Thermal correction to Energy= 0.012984 Thermal correction to Enthalpy= 0.013928 Thermal correction to Gibbs Free Energy= -0.017010 Sum of electronic and zero-point Energies= -90.833503 Sum of electronic and thermal Energies= -90.828509 Sum of electronic and thermal Enthalpies= -90.827564 Sum of electronic and thermal Free Energies= -90.858502 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.147 13.569 65.113 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.836 Rotational 0.889 2.981 19.152 Vibrational 6.370 7.608 9.125 Vibration 1 0.597 1.972 4.390 Vibration 2 0.629 1.866 2.323 Vibration 3 0.682 1.705 1.514 Vibration 4 0.905 1.139 0.544 Q Log10(Q) Ln(Q) Total Bot 0.666595D+08 7.823862 18.015108 Total V=0 0.315291D+12 11.498712 26.476762 Vib (Bot) 0.211342D-02 -2.675014 -6.159448 Vib (Bot) 1 0.332635D+01 0.521968 1.201877 Vib (Bot) 2 0.111233D+01 0.046232 0.106454 Vib (Bot) 3 0.677763D+00 -0.168922 -0.388958 Vib (Bot) 4 0.285231D+00 -0.544803 -1.254454 Vib (V=0) 0.999622D+01 0.999836 2.302207 Vib (V=0) 1 0.386372D+01 0.587006 1.351631 Vib (V=0) 2 0.171954D+01 0.235412 0.542055 Vib (V=0) 3 0.134224D+01 0.127829 0.294337 Vib (V=0) 4 0.107564D+01 0.031665 0.072912 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.921890D+07 6.964679 16.036766 Rotational 0.342135D+04 3.534197 8.137789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000122325 0.000000000 2 6 0.000000000 0.000122325 0.000000000 3 3 -0.000162023 0.000000000 0.000000000 4 3 0.000162023 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162023 RMS 0.000082880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085677 RMS 0.000069499 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53900 R2 0.00750 0.02682 R3 0.00750 -0.00230 0.02682 R4 0.00750 0.01558 0.00344 0.02682 R5 0.00750 0.00344 0.01558 -0.00230 0.02682 A1 -0.14656 -0.00232 -0.00232 0.00198 0.00198 A2 -0.14656 0.00198 0.00198 -0.00232 -0.00232 A1 A2 A1 0.04354 A2 0.03681 0.04354 Eigenvalues --- 0.01222 0.01698 0.04125 0.04375 0.61913 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 20.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00107877 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42695 -0.00007 0.00000 -0.00017 -0.00017 2.42678 R2 3.84197 -0.00009 0.00000 -0.00194 -0.00194 3.84003 R3 3.84197 -0.00009 0.00000 -0.00194 -0.00194 3.84003 R4 3.84197 -0.00009 0.00000 -0.00194 -0.00194 3.84003 R5 3.84197 -0.00009 0.00000 -0.00194 -0.00194 3.84003 A1 2.49889 0.00000 0.00000 -0.00029 -0.00029 2.49860 A2 2.49889 0.00000 0.00000 -0.00029 -0.00029 2.49860 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.002016 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-3.372482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-SMB09\Freq\RMP2-FC\6-31+G(d)\C2Li2\SMB\24-Oct-2005\0\\# MP2/6 -31+G(D) GUESS=READ GEOM=CHECKPOINT FREQ=NORAMAN\\dilithioacetylene\\0 ,1\C,0.,0.642143654,0.\C,0.,-0.642143654,0.\Li,1.9290076821,0.,0.\Li,- 1.9290076821,0.,0.\\Version=AM64L-G03RevC.02\State=1-AG\HF=-90.566462\ MP2=-90.8414921\RMSD=2.349e-10\RMSF=8.288e-05\Dipole=0.,0.,0.\DipoleDe riv=-0.9956857,0.,0.,0.,-0.6081831,0.,0.,0.,-0.6790823,-0.9956857,0.,0 .,0.,-0.6081831,0.,0.,0.,-0.6790824,0.9956857,0.,0.,0.,0.6081831,0.,0. ,0.,0.6790823,0.9956857,0.,0.,0.,0.6081831,0.,0.,0.,0.6790823\Polar=59 .4526916,0.,55.3023414,0.,0.,41.7938783\PG=D02H [C2'(C1.C1),C2"(Li1.Li 1)]\NImag=0\\0.05245396,0.,0.71025015,0.,0.,0.00037312,0.02181803,0.,0 .,0.05245396,0.,-0.70478924,0.,0.,0.71025015,0.,0.,0.00027230,0.,0.,0. 00037313,-0.03713599,0.00005373,0.,-0.03713599,-0.00005373,0.,0.077312 93,0.00508240,-0.00273045,0.,-0.00508240,-0.00273045,0.,0.,0.00444455, 0.,0.,-0.00032271,0.,0.,-0.00032271,0.,0.,0.00034494,-0.03713599,-0.00 005373,0.,-0.03713599,0.00005373,0.,-0.00304095,0.,0.,0.07731293,-0.00 508240,-0.00273045,0.,0.00508240,-0.00273045,0.,0.,0.00101636,0.,0.,0. 00444455,0.,0.,-0.00032271,0.,0.,-0.00032271,0.,0.,0.00030049,0.,0.,0. 00034494\\0.,0.00012232,0.,0.,-0.00012232,0.,0.00016202,0.,0.,-0.00016 202,0.,0.\\\@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 1 minutes 17.1 seconds. File lengths (MBytes): RWF= 184 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Mon Oct 24 10:06:48 2005.