Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-22187.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 22188. 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=14dilibut.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; --------------------- 1,4-dilithiobutadiene --------------------- Redundant internal coordinates taken from checkpoint file: 14dilibut.chk Charge = 0 Multiplicity = 1 C,0,-0.4311097044,0.,1.4844830394 H,0,-0.2643276356,0.,2.566211116 C,0,0.7380428761,0.,0.759811297 H,0,1.7321330551,0.,1.2277568911 C,0,0.7565547473,0.,-0.7413807446 H,0,1.7618817789,0.,-1.1846706299 C,0,-0.3943725279,0.,-1.4946624303 H,0,-0.2009666845,0.,-2.5719488686 Li,0,-1.1739021434,-1.2345698152,-0.0144759129 Li,0,-1.1739021434,1.2345698152,-0.0144759129 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3755 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.0791 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.0791 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0987 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.5013 calculate D2E/DX2 analytically ! ! R7 R(3,9) 2.404 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.404 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0987 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.3755 calculate D2E/DX2 analytically ! ! R11 R(5,9) 2.404 calculate D2E/DX2 analytically ! ! R12 R(5,10) 2.404 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(7,9) 2.0791 calculate D2E/DX2 analytically ! ! R15 R(7,10) 2.0791 calculate D2E/DX2 analytically ! ! R16 R(9,10) 2.4691 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0268 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 140.083 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 140.083 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.0006 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 122.4982 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 114.5012 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 148.9542 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 148.9542 calculate D2E/DX2 analytically ! ! A9 A(3,5,6) 114.5012 calculate D2E/DX2 analytically ! ! A10 A(3,5,7) 122.4982 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 123.0006 calculate D2E/DX2 analytically ! ! A12 A(6,5,9) 148.9542 calculate D2E/DX2 analytically ! ! A13 A(6,5,10) 148.9542 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 113.0268 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 140.083 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 140.083 calculate D2E/DX2 analytically ! ! A17 A(1,9,5) 68.0479 calculate D2E/DX2 analytically ! ! A18 A(1,9,7) 91.5317 calculate D2E/DX2 analytically ! ! A19 A(3,9,7) 68.0479 calculate D2E/DX2 analytically ! ! A20 A(1,10,5) 68.0479 calculate D2E/DX2 analytically ! ! A21 A(1,10,7) 91.5317 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 68.0479 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,9,5) -141.1034 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,7) -167.3915 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,5) 141.1034 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,7) 167.3915 calculate D2E/DX2 analytically ! ! D7 D(1,3,5,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,3,5,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(4,3,9,7) -126.4616 calculate D2E/DX2 analytically ! ! D12 D(4,3,10,7) 126.4616 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(6,5,9,1) 126.4616 calculate D2E/DX2 analytically ! ! D16 D(6,5,10,1) -126.4616 calculate D2E/DX2 analytically ! ! D17 D(8,7,9,1) 167.3915 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,3) 141.1034 calculate D2E/DX2 analytically ! ! D19 D(8,7,10,1) -167.3915 calculate D2E/DX2 analytically ! ! D20 D(8,7,10,3) -141.1034 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 -0.431110 0.000000 1.484483 2 1 0 -0.264328 0.000000 2.566211 3 6 0 0.738043 0.000000 0.759811 4 1 0 1.732133 0.000000 1.227757 5 6 0 0.756555 0.000000 -0.741381 6 1 0 1.761882 0.000000 -1.184671 7 6 0 -0.394373 0.000000 -1.494662 8 1 0 -0.200967 0.000000 -2.571949 9 3 0 -1.173902 -1.234570 -0.014476 10 3 0 -1.173902 1.234570 -0.014476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094510 0.000000 3 C 1.375524 2.065872 0.000000 4 H 2.178423 2.403605 1.098721 0.000000 5 C 2.522898 3.461555 1.501306 2.197557 0.000000 6 H 3.454503 4.263172 2.197557 2.412611 1.098721 7 C 2.979372 4.062955 2.522898 3.454503 1.375524 8 H 4.062955 5.138551 3.461555 4.263172 2.065872 9 Li 2.079130 3.001905 2.404000 3.392985 2.404000 10 Li 2.079130 3.001905 2.404000 3.392985 2.404000 6 7 8 9 10 6 H 0.000000 7 C 2.178423 0.000000 8 H 2.403605 1.094510 0.000000 9 Li 3.392985 2.079130 3.001905 0.000000 10 Li 3.392985 2.079130 3.001905 2.469140 0.000000 Stoichiometry C4H4Li2 Framework group C2V[SGV(C4H4),SGV'(Li2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.489686 -0.412772 2 1 0 0.000000 2.569275 -0.232665 3 6 0 0.000000 0.750653 0.747356 4 1 0 0.000000 1.206305 1.747140 5 6 0 0.000000 -0.750653 0.747356 6 1 0 0.000000 -1.206305 1.747140 7 6 0 0.000000 -1.489686 -0.412772 8 1 0 0.000000 -2.569275 -0.232665 9 3 0 -1.234570 0.000000 -1.173991 10 3 0 1.234570 0.000000 -1.173991 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8912613 4.8403635 4.0212194 Standard basis: 6-31+G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 122 basis functions, 208 primitive gaussians, 122 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.6806961741 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 122 RedAO= T NBF= 46 15 24 37 NBsUse= 122 1.00D-06 NBFU= 46 15 24 37 Initial guess read from the checkpoint file: 14dilibut.chk Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) Virtual (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) 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(RHF) = -168.645846436 A.U. after 1 cycles Convg = 0.1534D-08 -V/T = 2.0016 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: 7 122 NBasis= 122 NAE= 17 NBE= 17 NFC= 6 NFV= 0 NROrb= 116 NOA= 11 NOB= 11 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.66758339D+02 Disk-based method using ON**2 memory for 11 occupieds at a time. Permanent disk used for amplitudes= 3928785 words. Estimated scratch disk usage= 16794842 words. Actual scratch disk usage= 15261402 words. JobTyp=1 Pass 1: I= 7 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2803115537D-01 E2= -0.6860435897D-01 alpha-beta T2 = 0.1610989989D+00 E2= -0.4014762594D+00 beta-beta T2 = 0.2803115537D-01 E2= -0.6860435897D-01 ANorm= 0.1103250339D+01 E2 = -0.5386849774D+00 EUMP2 = -0.16918453141293D+03 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 30 vectors were produced by pass 6. 9 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 222 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 = 6372450 In DefCFB: NBatch= 1, ICI= 17, ICA=105, LFMax= 12 Large arrays: LIAPS= 106271760, LIARS= 28963410 words. Semi-Direct transformation. ModeAB= 4 MOrb= 17 LenV= 5828053 LASXX= 13926961 LTotXX= 13926961 LenRXX= 28194670 LTotAB= 14267709 MaxLAS= 6591172 LenRXY= 0 NonZer= 42121631 LenScr= 67487744 LnRSAI= 6591172 LnScr1= 11404800 LExtra= 0 Total= 113678386 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 17. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2803115537D-01 E2= -0.6860435897D-01 alpha-beta T2 = 0.1610989989D+00 E2= -0.4014762594D+00 beta-beta T2 = 0.2803115537D-01 E2= -0.6860435897D-01 ANorm= 0.1560231592D+01 E2= -0.5386849774D+00 EUMP2= -0.16918453141293D+03 DoAtom=TTTTTTTTTT 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 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 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Would need an additional 50941632 words for in-memory AO integral storage. DD1Dir will call FoFDir 2 times, MxPair= 154 NAB= 153 NAA= 0 NBB= 0 NumPrc= 1. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 154 IRICut= 154 DoRegI=T DoRafI=T ISym2E=-1 JSym2E=1. Raff turned off since only 0.00% of shell-pairs survive. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) Virtual (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.21744 -11.21676 -11.16813 -11.16812 -2.40572 Alpha occ. eigenvalues -- -2.40464 -1.04434 -0.92777 -0.76843 -0.63287 Alpha occ. eigenvalues -- -0.62512 -0.51870 -0.47876 -0.41295 -0.34320 Alpha occ. eigenvalues -- -0.31671 -0.28521 Alpha virt. eigenvalues -- 0.00688 0.01025 0.01783 0.01994 0.02352 Alpha virt. eigenvalues -- 0.02517 0.02866 0.03245 0.05417 0.06061 Alpha virt. eigenvalues -- 0.08387 0.09664 0.11008 0.11606 0.11902 Alpha virt. eigenvalues -- 0.12192 0.12550 0.12717 0.15893 0.17068 Alpha virt. eigenvalues -- 0.17850 0.18295 0.18528 0.18532 0.19768 Alpha virt. eigenvalues -- 0.22010 0.22116 0.23156 0.23627 0.24163 Alpha virt. eigenvalues -- 0.24432 0.29151 0.29660 0.29808 0.33501 Alpha virt. eigenvalues -- 0.34150 0.36696 0.42203 0.43208 0.43442 Alpha virt. eigenvalues -- 0.43579 0.45345 0.49242 0.49636 0.53794 Alpha virt. eigenvalues -- 0.55488 0.66864 0.67691 0.68307 0.72867 Alpha virt. eigenvalues -- 0.74026 0.75521 0.76398 0.76552 0.88689 Alpha virt. eigenvalues -- 0.88745 0.95472 0.96249 0.97766 1.02289 Alpha virt. eigenvalues -- 1.02400 1.04629 1.09603 1.12016 1.13912 Alpha virt. eigenvalues -- 1.19766 1.22017 1.23425 1.26674 1.28091 Alpha virt. eigenvalues -- 1.31122 1.38344 1.39395 1.42088 1.49178 Alpha virt. eigenvalues -- 1.55983 1.61548 1.67516 1.67877 1.86699 Alpha virt. eigenvalues -- 1.86867 1.88630 2.02488 2.07020 2.26750 Alpha virt. eigenvalues -- 2.27045 2.29570 2.36504 2.40949 2.43340 Alpha virt. eigenvalues -- 2.47308 2.51969 2.65106 2.67410 2.75233 Alpha virt. eigenvalues -- 2.86670 2.91896 2.92105 3.07842 3.22579 Alpha virt. eigenvalues -- 3.36246 4.78178 4.84123 4.85133 4.94468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.772778 0.511323 -1.658127 -0.025729 1.519274 -0.013955 2 H 0.511323 0.515585 -0.151794 -0.007504 0.027706 -0.000107 3 C -1.658127 -0.151794 8.168728 0.398103 -2.089209 -0.051195 4 H -0.025729 -0.007504 0.398103 0.491129 -0.051195 -0.000766 5 C 1.519274 0.027706 -2.089209 -0.051195 8.168728 0.398103 6 H -0.013955 -0.000107 -0.051195 -0.000766 0.398103 0.491129 7 C -1.051579 -0.004491 1.519274 -0.013955 -1.658127 -0.025729 8 H -0.004491 0.000006 0.027706 -0.000107 -0.151794 -0.007504 9 Li 0.014178 -0.022967 0.175147 0.007373 0.175147 0.007373 10 Li 0.014178 -0.022967 0.175147 0.007373 0.175147 0.007373 7 8 9 10 1 C -1.051579 -0.004491 0.014178 0.014178 2 H -0.004491 0.000006 -0.022967 -0.022967 3 C 1.519274 0.027706 0.175147 0.175147 4 H -0.013955 -0.000107 0.007373 0.007373 5 C -1.658127 -0.151794 0.175147 0.175147 6 H -0.025729 -0.007504 0.007373 0.007373 7 C 6.772778 0.511323 0.014178 0.014178 8 H 0.511323 0.515585 -0.022967 -0.022967 9 Li 0.014178 -0.022967 2.494368 -0.082975 10 Li 0.014178 -0.022967 -0.082975 2.494368 Mulliken atomic charges: 1 1 C -0.077851 2 H 0.155210 3 C -0.513781 4 H 0.195278 5 C -0.513781 6 H 0.195278 7 C -0.077851 8 H 0.155210 9 Li 0.241144 10 Li 0.241144 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.077359 2 H 0.000000 3 C -0.318503 4 H 0.000000 5 C -0.318503 6 H 0.000000 7 C 0.077359 8 H 0.000000 9 Li 0.241144 10 Li 0.241144 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.540945 2 H -0.009823 3 C -0.006167 4 H -0.034478 5 C -0.006167 6 H -0.034478 7 C -0.540945 8 H -0.009823 9 Li 0.591414 10 Li 0.591414 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.550769 2 H 0.000000 3 C -0.040645 4 H 0.000000 5 C -0.040645 6 H 0.000000 7 C -0.550769 8 H 0.000000 9 Li 0.591414 10 Li 0.591414 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 358.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9931 Tot= 1.9931 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3274 YY= -39.3145 ZZ= -27.2372 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2990 YY= -9.6882 ZZ= 2.3892 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1976 XYY= 0.0000 XXY= 0.0000 XXZ= -16.9473 XZZ= 0.0000 YZZ= 0.0000 YYZ= 10.1213 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.0166 YYYY= -323.9535 ZZZZ= -147.9419 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.6068 XXZZ= -20.2951 YYZZ= -93.9515 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.286806961741D+02 E-N=-6.511616865032D+02 KE= 1.683783583688D+02 Symmetry A1 KE= 8.346767678243D+01 Symmetry A2 KE= 1.844974527866D+00 Symmetry B1 KE= 8.935256869868D+00 Symmetry B2 KE= 7.413045018868D+01 Exact polarizability: 54.506 0.000 76.898 0.000 0.000 78.300 Approx polarizability: 47.907 0.000 60.383 0.000 0.000 63.547 Full mass-weighted force constant matrix: Low frequencies --- -9.1132 -7.5652 -0.0010 -0.0009 -0.0008 1.4353 Low frequencies --- 165.6706 232.1050 302.7916 Diagonal vibrational polarizability: 42.1260852 11.5936106 35.2632045 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 B1 A2 A1 Frequencies -- 165.6660 232.1040 302.7916 Red. masses -- 4.4399 2.2192 7.2112 Frc consts -- 0.0718 0.0704 0.3895 IR Inten -- 13.1114 0.0000 107.2412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.00 0.00 -0.16 0.00 0.00 0.00 -0.09 0.14 2 1 -0.18 0.00 0.00 0.17 0.00 0.00 0.00 -0.07 0.07 3 6 0.17 0.00 0.00 0.17 0.00 0.00 0.00 -0.02 0.18 4 1 0.49 0.00 0.00 0.64 0.00 0.00 0.00 0.05 0.15 5 6 0.17 0.00 0.00 -0.17 0.00 0.00 0.00 0.02 0.18 6 1 0.49 0.00 0.00 -0.64 0.00 0.00 0.00 -0.05 0.15 7 6 -0.21 0.00 0.00 0.16 0.00 0.00 0.00 0.09 0.14 8 1 -0.18 0.00 0.00 -0.17 0.00 0.00 0.00 0.07 0.07 9 3 0.01 0.00 -0.39 0.00 0.00 0.00 0.23 0.00 -0.59 10 3 0.01 0.00 0.39 0.00 0.00 0.00 -0.23 0.00 -0.59 4 5 6 A2 A1 B1 Frequencies -- 436.4706 454.8319 464.6777 Red. masses -- 6.7898 6.1072 5.0458 Frc consts -- 0.7621 0.7444 0.6419 IR Inten -- 0.0000 9.4868 138.1543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.00 0.00 0.00 0.31 0.06 0.22 0.00 0.00 2 1 -0.20 0.00 0.00 0.00 0.27 0.27 0.45 0.00 0.00 3 6 -0.12 0.00 0.00 0.00 0.03 -0.12 -0.02 0.00 0.00 4 1 -0.15 0.00 0.00 0.00 -0.16 -0.03 0.03 0.00 0.00 5 6 0.12 0.00 0.00 0.00 -0.03 -0.12 -0.02 0.00 0.00 6 1 0.15 0.00 0.00 0.00 0.16 -0.03 0.03 0.00 0.00 7 6 0.20 0.00 0.00 0.00 -0.31 0.06 0.22 0.00 0.00 8 1 0.20 0.00 0.00 0.00 -0.27 0.27 0.45 0.00 0.00 9 3 0.00 0.62 0.00 0.46 0.00 0.06 -0.42 0.00 -0.25 10 3 0.00 -0.62 0.00 -0.46 0.00 0.06 -0.42 0.00 0.25 7 8 9 B2 A1 B1 Frequencies -- 496.8717 549.6416 687.6855 Red. masses -- 7.0095 4.9207 1.1943 Frc consts -- 1.0196 0.8759 0.3328 IR Inten -- 44.1944 12.8805 211.5041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.19 0.00 -0.25 -0.12 -0.03 0.00 0.00 2 1 0.00 0.16 0.06 0.00 -0.21 -0.42 0.52 0.00 0.00 3 6 0.00 0.17 0.17 0.00 0.00 0.05 -0.08 0.00 0.00 4 1 0.00 0.00 0.25 0.00 0.15 -0.02 0.47 0.00 0.00 5 6 0.00 0.17 -0.17 0.00 0.00 0.05 -0.08 0.00 0.00 6 1 0.00 0.00 -0.25 0.00 -0.15 -0.02 0.47 0.00 0.00 7 6 0.00 0.14 -0.19 0.00 0.25 -0.12 -0.03 0.00 0.00 8 1 0.00 0.16 -0.06 0.00 0.21 -0.42 0.52 0.00 0.00 9 3 0.00 -0.55 0.00 0.38 0.00 0.18 0.05 0.00 0.02 10 3 0.00 -0.55 0.00 -0.38 0.00 0.18 0.05 0.00 -0.02 10 11 12 B2 A2 A1 Frequencies -- 740.7058 845.6502 896.8429 Red. masses -- 3.1641 1.5441 2.4334 Frc consts -- 1.0228 0.6506 1.1532 IR Inten -- 127.6482 0.0000 6.9318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 -0.04 -0.02 0.00 0.00 0.00 0.09 -0.05 2 1 0.00 0.09 0.58 0.64 0.00 0.00 0.00 0.18 -0.57 3 6 0.00 -0.13 -0.19 -0.15 0.00 0.00 0.00 0.21 0.10 4 1 0.00 -0.05 -0.23 0.26 0.00 0.00 0.00 0.26 0.09 5 6 0.00 -0.13 0.19 0.15 0.00 0.00 0.00 -0.21 0.10 6 1 0.00 -0.05 0.23 -0.26 0.00 0.00 0.00 -0.26 0.09 7 6 0.00 0.19 0.04 0.02 0.00 0.00 0.00 -0.09 -0.05 8 1 0.00 0.09 -0.58 -0.64 0.00 0.00 0.00 -0.18 -0.57 9 3 0.00 -0.11 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.02 10 3 0.00 -0.11 0.00 0.00 0.02 0.00 0.02 0.00 -0.02 13 14 15 A2 B1 A1 Frequencies -- 1037.4501 1061.9670 1120.2903 Red. masses -- 1.2326 1.2358 1.1741 Frc consts -- 0.7816 0.8211 0.8682 IR Inten -- 0.0000 0.6573 23.8033 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.06 2 1 -0.43 0.00 0.00 0.50 0.00 0.00 0.00 0.09 -0.51 3 6 -0.08 0.00 0.00 0.07 0.00 0.00 0.00 -0.05 -0.03 4 1 0.55 0.00 0.00 -0.49 0.00 0.00 0.00 -0.45 0.15 5 6 0.08 0.00 0.00 0.07 0.00 0.00 0.00 0.05 -0.03 6 1 -0.55 0.00 0.00 -0.49 0.00 0.00 0.00 0.45 0.15 7 6 -0.06 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.06 8 1 0.43 0.00 0.00 0.50 0.00 0.00 0.00 -0.09 -0.51 9 3 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 3 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 17 18 B2 B2 A1 Frequencies -- 1141.3720 1308.1537 1355.2482 Red. masses -- 1.2642 1.5266 1.5836 Frc consts -- 0.9704 1.5392 1.7136 IR Inten -- 0.7420 7.5947 0.0562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.00 -0.01 0.13 0.00 -0.02 0.13 2 1 0.00 -0.18 0.59 0.00 0.04 -0.27 0.00 0.03 -0.27 3 6 0.00 0.07 0.02 0.00 -0.03 -0.06 0.00 -0.03 -0.08 4 1 0.00 0.31 -0.10 0.00 0.54 -0.33 0.00 0.52 -0.35 5 6 0.00 0.07 -0.02 0.00 -0.03 0.06 0.00 0.03 -0.08 6 1 0.00 0.31 0.10 0.00 0.54 0.33 0.00 -0.52 -0.35 7 6 0.00 -0.08 0.00 0.00 -0.01 -0.13 0.00 0.02 0.13 8 1 0.00 -0.18 -0.59 0.00 0.04 0.27 0.00 -0.03 -0.27 9 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A1 B2 B2 Frequencies -- 1478.0679 1546.9683 3072.2777 Red. masses -- 5.0093 3.4441 1.0830 Frc consts -- 6.4479 4.8561 6.0226 IR Inten -- 20.6307 10.9782 5.5694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 -0.15 0.00 -0.10 0.15 0.00 -0.01 0.00 2 1 0.00 0.20 -0.31 0.00 -0.11 0.03 0.00 0.16 0.02 3 6 0.00 -0.31 0.19 0.00 0.15 -0.23 0.00 0.02 0.05 4 1 0.00 0.40 -0.15 0.00 -0.60 0.11 0.00 -0.29 -0.62 5 6 0.00 0.31 0.19 0.00 0.15 0.23 0.00 0.02 -0.05 6 1 0.00 -0.40 -0.15 0.00 -0.60 -0.11 0.00 -0.29 0.62 7 6 0.00 -0.16 -0.15 0.00 -0.10 -0.15 0.00 -0.01 0.00 8 1 0.00 -0.20 -0.31 0.00 -0.11 -0.03 0.00 0.16 -0.02 9 3 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 3 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 23 24 A1 B2 A1 Frequencies -- 3092.3719 3142.6825 3145.1531 Red. masses -- 1.0874 1.0903 1.0906 Frc consts -- 6.1264 6.3445 6.3565 IR Inten -- 114.1158 88.4274 31.3519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.06 -0.01 0.00 -0.06 -0.01 2 1 0.00 -0.22 -0.03 0.00 0.68 0.11 0.00 0.66 0.10 3 6 0.00 -0.03 -0.05 0.00 0.00 -0.02 0.00 -0.01 -0.02 4 1 0.00 0.29 0.60 0.00 0.06 0.14 0.00 0.10 0.20 5 6 0.00 0.03 -0.05 0.00 0.00 0.02 0.00 0.01 -0.02 6 1 0.00 -0.29 0.60 0.00 0.06 -0.14 0.00 -0.10 0.20 7 6 0.00 -0.02 0.00 0.00 -0.06 0.01 0.00 0.06 -0.01 8 1 0.00 0.22 -0.03 0.00 0.68 -0.11 0.00 -0.66 0.10 9 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 3 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 3 and mass 7.01600 Atom 10 has atomic number 3 and mass 7.01600 Molecular mass: 66.06331 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 228.70124 372.85241 448.80447 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.37872 0.23230 0.19299 Rotational constants (GHZ): 7.89126 4.84036 4.02122 Zero-point vibrational energy 172118.4 (Joules/Mol) 41.13727 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 238.36 333.95 435.65 627.98 654.40 (Kelvin) 668.57 714.89 790.81 989.42 1065.71 1216.70 1290.36 1492.66 1527.93 1611.85 1642.18 1882.14 1949.90 2126.61 2225.74 4420.32 4449.23 4521.61 4525.17 Zero-point correction= 0.065556 (Hartree/Particle) Thermal correction to Energy= 0.071608 Thermal correction to Enthalpy= 0.072552 Thermal correction to Gibbs Free Energy= 0.037954 Sum of electronic and zero-point Energies= -169.118975 Sum of electronic and thermal Energies= -169.112924 Sum of electronic and thermal Enthalpies= -169.111980 Sum of electronic and thermal Free Energies= -169.146578 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 44.934 22.036 72.818 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.482 Rotational 0.889 2.981 23.774 Vibrational 43.157 16.075 10.562 Vibration 1 0.624 1.885 2.484 Vibration 2 0.653 1.792 1.863 Vibration 3 0.694 1.668 1.401 Vibration 4 0.797 1.391 0.838 Vibration 5 0.813 1.350 0.781 Vibration 6 0.822 1.328 0.753 Vibration 7 0.852 1.257 0.666 Vibration 8 0.905 1.140 0.545 Q Log10(Q) Ln(Q) Total Bot 0.348806D-17 -17.457416 -40.197187 Total V=0 0.497027D+13 12.696380 29.234496 Vib (Bot) 0.471998D-29 -29.326060 -67.525748 Vib (Bot) 1 0.121816D+01 0.085704 0.197341 Vib (Bot) 2 0.847794D+00 -0.071710 -0.165117 Vib (Bot) 3 0.627088D+00 -0.202672 -0.466669 Vib (Bot) 4 0.397176D+00 -0.401017 -0.923375 Vib (Bot) 5 0.375552D+00 -0.425330 -0.979358 Vib (Bot) 6 0.364615D+00 -0.438165 -1.008913 Vib (Bot) 7 0.331693D+00 -0.479264 -1.103545 Vib (Bot) 8 0.285616D+00 -0.544217 -1.253106 Vib (V=0) 0.672569D+01 0.827737 1.905935 Vib (V=0) 1 0.181678D+01 0.259303 0.597066 Vib (V=0) 2 0.148425D+01 0.171508 0.394912 Vib (V=0) 3 0.130202D+01 0.114618 0.263918 Vib (V=0) 4 0.113855D+01 0.056353 0.129757 Vib (V=0) 5 0.112533D+01 0.051280 0.118078 Vib (V=0) 6 0.111882D+01 0.048762 0.112279 Vib (V=0) 7 0.110002D+01 0.041399 0.095326 Vib (V=0) 8 0.107583D+01 0.031742 0.073090 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.211055D+08 7.324396 16.865044 Rotational 0.350145D+05 4.544248 10.463517 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054922 0.000000000 -0.000198670 2 1 -0.000006818 0.000000000 0.000105678 3 6 -0.000129433 0.000000000 0.000171762 4 1 0.000187538 0.000000000 0.000011583 5 6 -0.000125158 0.000000000 -0.000174902 6 1 0.000187766 0.000000000 -0.000006955 7 6 -0.000059804 0.000000000 0.000197256 8 1 -0.000004210 0.000000000 -0.000105814 9 3 0.000002519 0.000103513 0.000000031 10 3 0.000002519 -0.000103513 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198670 RMS 0.000098651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000174612 RMS 0.000046308 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. Eigenvalues --- 0.00368 0.00490 0.01045 0.01365 0.01638 Eigenvalues --- 0.01778 0.01997 0.02152 0.02184 0.02357 Eigenvalues --- 0.02763 0.02769 0.03459 0.03596 0.04374 Eigenvalues --- 0.09464 0.12259 0.22815 0.33618 0.33698 Eigenvalues --- 0.34779 0.34842 0.40319 0.444351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 59.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051632 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06832 0.00010 0.00000 0.00030 0.00030 2.06862 R2 2.59936 0.00001 0.00000 -0.00008 -0.00008 2.59929 R3 3.92899 -0.00005 0.00000 -0.00110 -0.00110 3.92788 R4 3.92899 -0.00005 0.00000 -0.00110 -0.00110 3.92788 R5 2.07628 0.00017 0.00000 0.00051 0.00051 2.07679 R6 2.83706 0.00011 0.00000 0.00073 0.00073 2.83779 R7 4.54290 0.00002 0.00000 0.00014 0.00014 4.54304 R8 4.54290 0.00002 0.00000 0.00014 0.00014 4.54304 R9 2.07628 0.00017 0.00000 0.00051 0.00051 2.07679 R10 2.59936 0.00001 0.00000 -0.00008 -0.00008 2.59929 R11 4.54290 0.00002 0.00000 0.00014 0.00014 4.54304 R12 4.54290 0.00002 0.00000 0.00014 0.00014 4.54304 R13 2.06832 0.00010 0.00000 0.00030 0.00030 2.06862 R14 3.92899 -0.00005 0.00000 -0.00110 -0.00110 3.92788 R15 3.92899 -0.00005 0.00000 -0.00110 -0.00110 3.92788 R16 4.66600 -0.00005 0.00000 -0.00349 -0.00349 4.66250 A1 1.97269 -0.00003 0.00000 0.00033 0.00033 1.97302 A2 2.44491 0.00000 0.00000 -0.00006 -0.00006 2.44485 A3 2.44491 0.00000 0.00000 -0.00006 -0.00006 2.44485 A4 2.14677 0.00005 0.00000 0.00083 0.00083 2.14760 A5 2.13800 -0.00004 0.00000 -0.00036 -0.00036 2.13764 A6 1.99842 -0.00001 0.00000 -0.00047 -0.00047 1.99795 A7 2.59974 0.00001 0.00000 0.00051 0.00051 2.60025 A8 2.59974 0.00001 0.00000 0.00051 0.00051 2.60025 A9 1.99842 -0.00001 0.00000 -0.00047 -0.00047 1.99795 A10 2.13800 -0.00004 0.00000 -0.00036 -0.00036 2.13764 A11 2.14677 0.00005 0.00000 0.00083 0.00083 2.14760 A12 2.59974 0.00001 0.00000 0.00051 0.00051 2.60025 A13 2.59974 0.00001 0.00000 0.00051 0.00051 2.60025 A14 1.97269 -0.00003 0.00000 0.00033 0.00033 1.97302 A15 2.44491 0.00000 0.00000 -0.00006 -0.00006 2.44485 A16 2.44491 0.00000 0.00000 -0.00006 -0.00006 2.44485 A17 1.18766 0.00002 0.00000 0.00016 0.00016 1.18782 A18 1.59753 0.00001 0.00000 0.00024 0.00024 1.59777 A19 1.18766 0.00002 0.00000 0.00016 0.00016 1.18782 A20 1.18766 0.00002 0.00000 0.00016 0.00016 1.18782 A21 1.59753 0.00001 0.00000 0.00024 0.00024 1.59777 A22 1.18766 0.00002 0.00000 0.00016 0.00016 1.18782 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -2.46272 -0.00001 0.00000 -0.00114 -0.00114 -2.46385 D4 -2.92153 -0.00002 0.00000 -0.00102 -0.00102 -2.92255 D5 2.46272 0.00001 0.00000 0.00114 0.00114 2.46385 D6 2.92153 0.00002 0.00000 0.00102 0.00102 2.92255 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -2.20717 0.00002 0.00000 0.00107 0.00107 -2.20610 D12 2.20717 -0.00002 0.00000 -0.00107 -0.00107 2.20610 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.20717 -0.00002 0.00000 -0.00107 -0.00107 2.20610 D16 -2.20717 0.00002 0.00000 0.00107 0.00107 -2.20610 D17 2.92153 0.00002 0.00000 0.00102 0.00102 2.92255 D18 2.46272 0.00001 0.00000 0.00114 0.00114 2.46385 D19 -2.92153 -0.00002 0.00000 -0.00102 -0.00102 -2.92255 D20 -2.46272 -0.00001 0.00000 -0.00114 -0.00114 -2.46385 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001747 0.001800 YES RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-5.349024D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3755 -DE/DX = 0.0 ! ! R3 R(1,9) 2.0791 -DE/DX = 0.0 ! ! R4 R(1,10) 2.0791 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0987 -DE/DX = 0.0002 ! ! R6 R(3,5) 1.5013 -DE/DX = 0.0001 ! ! R7 R(3,9) 2.404 -DE/DX = 0.0 ! ! R8 R(3,10) 2.404 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0987 -DE/DX = 0.0002 ! ! R10 R(5,7) 1.3755 -DE/DX = 0.0 ! ! R11 R(5,9) 2.404 -DE/DX = 0.0 ! ! R12 R(5,10) 2.404 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0945 -DE/DX = 0.0001 ! ! R14 R(7,9) 2.0791 -DE/DX = 0.0 ! ! R15 R(7,10) 2.0791 -DE/DX = 0.0 ! ! R16 R(9,10) 2.4691 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.0268 -DE/DX = 0.0 ! ! A2 A(2,1,9) 140.083 -DE/DX = 0.0 ! ! A3 A(2,1,10) 140.083 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.0006 -DE/DX = 0.0 ! ! A5 A(1,3,5) 122.4982 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.5012 -DE/DX = 0.0 ! ! A7 A(4,3,9) 148.9542 -DE/DX = 0.0 ! ! A8 A(4,3,10) 148.9542 -DE/DX = 0.0 ! ! A9 A(3,5,6) 114.5012 -DE/DX = 0.0 ! ! A10 A(3,5,7) 122.4982 -DE/DX = 0.0 ! ! A11 A(6,5,7) 123.0006 -DE/DX = 0.0 ! ! A12 A(6,5,9) 148.9542 -DE/DX = 0.0 ! ! A13 A(6,5,10) 148.9542 -DE/DX = 0.0 ! ! A14 A(5,7,8) 113.0268 -DE/DX = 0.0 ! ! A15 A(8,7,9) 140.083 -DE/DX = 0.0 ! ! A16 A(8,7,10) 140.083 -DE/DX = 0.0 ! ! A17 A(1,9,5) 68.0479 -DE/DX = 0.0 ! ! A18 A(1,9,7) 91.5317 -DE/DX = 0.0 ! ! A19 A(3,9,7) 68.0479 -DE/DX = 0.0 ! ! A20 A(1,10,5) 68.0479 -DE/DX = 0.0 ! ! A21 A(1,10,7) 91.5317 -DE/DX = 0.0 ! ! A22 A(3,10,7) 68.0479 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,9,5) -141.1034 -DE/DX = 0.0 ! ! D4 D(2,1,9,7) -167.3915 -DE/DX = 0.0 ! ! D5 D(2,1,10,5) 141.1034 -DE/DX = 0.0 ! ! D6 D(2,1,10,7) 167.3915 -DE/DX = 0.0 ! ! D7 D(1,3,5,6) 180.0 -DE/DX = 0.0 ! ! D8 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D9 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D10 D(4,3,5,7) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,9,7) -126.4616 -DE/DX = 0.0 ! ! D12 D(4,3,10,7) 126.4616 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(6,5,7,8) 0.0 -DE/DX = 0.0 ! ! D15 D(6,5,9,1) 126.4616 -DE/DX = 0.0 ! ! D16 D(6,5,10,1) -126.4616 -DE/DX = 0.0 ! ! D17 D(8,7,9,1) 167.3915 -DE/DX = 0.0 ! ! D18 D(8,7,9,3) 141.1034 -DE/DX = 0.0 ! ! D19 D(8,7,10,1) -167.3915 -DE/DX = 0.0 ! ! 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BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 13 minutes 54.5 seconds. File lengths (MBytes): RWF= 1167 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Oct 24 11:33:20 2005.