Entering Gaussian System, Link 0=g98 Input=C2H6_BHHLYP_ccpvdz.com Output=C2H6_BHHLYP_ccpvdz.log Initial command: /uufs/icebox/sys/gaussian/g98/l1.exe /scratch/local/Gau-11180.inp -scrdir=/scratch/local/ Entering Link 1 = /uufs/icebox/sys/gaussian/g98/l1.exe PID= 11181. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 98, Revision A.11, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, 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, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2001. ********************************************** Gaussian 98: x86-Linux-G98RevA.11 25-Sep-2001 26-May-2003 ********************************************** %chk=C2H6mp4.chk ----------------------------- #p BHandHLYP/cc-pvdz opt freq ----------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=16,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=-3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=16,11=2,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4,42=-3/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon May 26 12:14:15 2003, MaxMem= 0 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/l101.exe) -------------- C2H6_BHandHLYP -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 Variables: B1 1.50025 B2 1.11714 B3 1.11715 B4 1.11714 B5 1.11704 B6 1.11717 B7 1.11717 A1 110.71283 A2 110.72483 A3 110.72818 A4 110.73592 A5 110.70708 A6 110.70809 D1 119.99454 D2 -119.99829 D3 179.99671 D4 -59.9975 D5 59.99204 Leave Link 101 at Mon May 26 12:14:16 2003, MaxMem= 6291456 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(1,5) 1.1171 estimate D2E/DX2 ! ! R5 R(2,6) 1.117 estimate D2E/DX2 ! ! R6 R(2,7) 1.1172 estimate D2E/DX2 ! ! R7 R(2,8) 1.1172 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7128 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7248 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.7282 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.191 estimate D2E/DX2 ! ! A5 A(3,1,5) 108.1922 estimate D2E/DX2 ! ! A6 A(4,1,5) 108.193 estimate D2E/DX2 ! ! A7 A(1,2,6) 110.7359 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.7071 estimate D2E/DX2 ! ! A9 A(1,2,8) 110.7081 estimate D2E/DX2 ! ! A10 A(6,2,7) 108.1971 estimate D2E/DX2 ! ! A11 A(6,2,8) 108.1957 estimate D2E/DX2 ! ! A12 A(7,2,8) 108.1987 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 179.9967 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -59.9975 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 59.992 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -60.0087 estimate D2E/DX2 ! ! D5 D(4,1,2,7) 59.997 estimate D2E/DX2 ! ! D6 D(4,1,2,8) 179.9866 estimate D2E/DX2 ! ! D7 D(5,1,2,6) 59.9984 estimate D2E/DX2 ! ! D8 D(5,1,2,7) -179.9958 estimate D2E/DX2 ! ! D9 D(5,1,2,8) -60.0063 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 12:14:16 2003, MaxMem= 6291456 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.500250 3 1 0 1.044931 0.000000 -0.395114 4 1 0 -0.522342 -0.904922 -0.395336 5 1 0 -0.522387 0.904863 -0.395395 6 1 0 -1.044679 0.000060 1.895750 7 1 0 0.522542 -0.904978 1.895272 8 1 0 0.522624 0.904921 1.895290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500250 0.000000 3 H 1.117137 2.164321 0.000000 4 H 1.117146 2.164479 1.809759 0.000000 5 H 1.117140 2.164517 1.809768 1.809785 0.000000 6 H 2.164537 1.117038 3.100730 2.518115 2.518095 7 H 2.164276 1.117174 2.517487 2.517671 3.100735 8 H 2.164288 1.117173 2.517466 3.100718 2.517794 6 7 8 6 H 0.000000 7 H 1.809772 0.000000 8 H 1.809755 1.809899 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750109 -0.000008 -0.000031 2 6 0 0.750141 -0.000004 -0.000045 3 1 0 -1.145214 0.075684 1.042158 4 1 0 -1.145453 0.864699 -0.586548 5 1 0 -1.145506 -0.940335 -0.455496 6 1 0 1.145631 -0.075737 -1.041978 7 1 0 1.145165 0.940449 0.455567 8 1 0 1.145188 -0.864690 0.586753 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501253 20.4292969 20.4289781 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Mon May 26 12:14:16 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions 108 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0801426049 Hartrees. Leave Link 301 at Mon May 26 12:14:16 2003, MaxMem= 6291456 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-04 NBFU= 58 Leave Link 302 at Mon May 26 12:14:19 2003, MaxMem= 6291456 cpu: 1.6 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 12:14:19 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Projected INDO Guess. Leave Link 401 at Mon May 26 12:14:20 2003, MaxMem= 6291456 cpu: 0.7 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 3797287. IEnd= 16543 IEndB= 16543 NGot= 6291456 MDV= 2932054 LenX= 2932054 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.121440911381245D+03 DIIS: error= 2.97D-01 at cycle 1. T= 2871. Gap= 0.499 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=3.7D-11 RMSDP=9.39D-03 MaxDP=1.18D-01 Cycle 2 Pass 0 IDiag 1: E=-0.121840566590680D+03 Delta-E= -0.399655209435 DIIS: error= 1.11D-02 at cycle 2. Coeff: 0.216D-01-0.102D+01 T= 2639. Gap= 0.483 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.02D-03 MaxDP=2.24D-02 Cycle 3 Pass 0 IDiag 1: E=-0.121842582792928D+03 Delta-E= -0.002016202248 DIIS: error= 1.08D-02 at cycle 3. Coeff: 0.115D-01-0.466D+00-0.545D+00 T= 2254. Gap= 0.496 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=9.19D-04 MaxDP=1.26D-02 Cycle 4 Pass 0 IDiag 1: E=-0.121847639447689D+03 Delta-E= -0.005056654760 DIIS: error= 3.50D-04 at cycle 4. Coeff:-0.709D-03 0.352D-01 0.163D-01-0.105D+01 RMSDP=4.75D-05 MaxDP=6.19D-04 Cycle 5 Pass 0 IDiag 1: E=-0.121847646337359D+03 Delta-E= -0.000006889671 DIIS: error= 4.57D-05 at cycle 5. Coeff:-0.304D-03 0.129D-01 0.113D-01-0.147D+00-0.877D+00 RMSDP=7.80D-06 MaxDP=5.87D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E=-0.121847660225465D+03 Delta-E= -0.000013888106 DIIS: error= 1.01D-05 at cycle 1. RMSDP=7.80D-06 MaxDP=5.87D-05 Cycle 7 Pass 1 IDiag 1: E=-0.121847660231819D+03 Delta-E= -0.000000006354 DIIS: error= 3.72D-06 at cycle 2. Coeff:-0.125D+00-0.875D+00 RMSDP=6.37D-07 MaxDP=7.28D-06 Cycle 8 Pass 1 IDiag 1: E=-0.121847660232336D+03 Delta-E= -0.000000000517 DIIS: error= 1.83D-06 at cycle 3. Coeff: 0.105D+00-0.335D+00-0.771D+00 RMSDP=2.19D-07 MaxDP=2.75D-06 Cycle 9 Pass 1 IDiag 1: E=-0.121847660232519D+03 Delta-E= -0.000000000183 DIIS: error= 1.55D-07 at cycle 4. Coeff: 0.193D-01-0.305D-01-0.133D+00-0.855D+00 RMSDP=2.42D-08 MaxDP=2.01D-07 Cycle 10 Pass 1 IDiag 1: E=-0.121847660232520D+03 Delta-E= -0.000000000002 DIIS: error= 1.37D-08 at cycle 5. Coeff:-0.289D-02 0.110D-01 0.213D-01 0.680D-02-0.104D+01 RMSDP=4.29D-09 MaxDP=4.11D-08 SCF Done: E(RB+HF-LYP) = -79.7675176276 A.U. after 10 cycles Convg = 0.4287D-08 -V/T = 2.0098 S**2 = 0.0000 KE= 7.899252370609D+01 PE=-2.679256749445D+02 EE= 6.708549100589D+01 Leave Link 502 at Mon May 26 12:15:50 2003, MaxMem= 6291456 cpu: 89.2 (Enter /uufs/icebox/sys/gaussian/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.58655 -10.58616 -0.86113 -0.69478 -0.50032 Alpha occ. eigenvalues -- -0.50032 -0.42861 -0.39526 -0.39524 Alpha virt. eigenvalues -- 0.10115 0.15100 0.16254 0.16254 0.19627 Alpha virt. eigenvalues -- 0.19628 0.29371 0.47281 0.47282 0.47832 Alpha virt. eigenvalues -- 0.56534 0.56536 0.69259 0.72402 0.72404 Alpha virt. eigenvalues -- 0.73219 0.73219 0.73271 0.78040 0.97680 Alpha virt. eigenvalues -- 0.97683 1.07988 1.30533 1.30537 1.40675 Alpha virt. eigenvalues -- 1.49882 1.50868 1.66453 1.66458 1.72304 Alpha virt. eigenvalues -- 1.74231 1.74231 1.75874 1.75980 1.75981 Alpha virt. eigenvalues -- 1.90124 1.90133 2.11312 2.11700 2.22857 Alpha virt. eigenvalues -- 2.22859 2.31192 2.31194 2.48217 2.49832 Alpha virt. eigenvalues -- 2.61769 2.61777 2.68337 2.68344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.536306 0.447466 0.397554 0.397557 0.397560 -0.027277 2 C 0.447466 4.536254 -0.027278 -0.027286 -0.027285 0.397579 3 H 0.397554 -0.027278 0.660628 -0.028669 -0.028670 0.007964 4 H 0.397557 -0.027286 -0.028669 0.660621 -0.028670 -0.006515 5 H 0.397560 -0.027285 -0.028670 -0.028670 0.660615 -0.006517 6 H -0.027277 0.397579 0.007964 -0.006515 -0.006517 0.660581 7 H -0.027291 0.397549 -0.006524 -0.006522 0.007965 -0.028670 8 H -0.027291 0.397549 -0.006526 0.007965 -0.006518 -0.028671 7 8 1 C -0.027291 -0.027291 2 C 0.397549 0.397549 3 H -0.006524 -0.006526 4 H -0.006522 0.007965 5 H 0.007965 -0.006518 6 H -0.028670 -0.028671 7 H 0.660622 -0.028655 8 H -0.028655 0.660623 Total atomic charges: 1 1 C -0.094585 2 C -0.094549 3 H 0.031520 4 H 0.031517 5 H 0.031519 6 H 0.031527 7 H 0.031526 8 H 0.031524 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000028 2 C 0.000028 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 109.3633 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -15.7446 YY= -14.8250 ZZ= -14.8250 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.0005 YYY= 0.0002 ZZZ= 0.0001 XYY= -0.0001 XXY= -0.0002 XXZ= -0.0014 XZZ= 0.0004 YZZ= -0.0001 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -93.1818 YYYY= -30.1702 ZZZZ= -30.1682 XXXY= 0.0000 XXXZ= -0.0019 YYYX= 0.2758 YYYZ= 0.0001 ZZZX= -1.2488 ZZZY= 0.0001 XXYY= -19.4727 XXZZ= -19.4719 YYZZ= -10.0562 XXYZ= 0.0001 YYXZ= 1.2478 ZZXY= -0.2759 N-N= 4.208014260491D+01 E-N=-2.679256750971D+02 KE= 7.899252370609D+01 Leave Link 601 at Mon May 26 12:15:50 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon May 26 12:15:53 2003, MaxMem= 6291456 cpu: 1.9 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 12:15:53 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon May 26 12:16:46 2003, MaxMem= 6291456 cpu: 52.1 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) Dipole = 3.84731469D-06 2.08605014D-06 3.21987006D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005406 -0.000005614 -0.020958288 2 6 0.000091107 0.000000934 0.020918059 3 1 -0.014469811 -0.000002895 0.002624695 4 1 0.007229886 0.012531014 0.002640258 5 1 0.007231352 -0.012526721 0.002637880 6 1 0.014412442 0.000001235 -0.002630253 7 1 -0.007245340 0.012553120 -0.002612805 8 1 -0.007244230 -0.012551073 -0.002619547 ------------------------------------------------------------------- Cartesian Forces: Max 0.020958288 RMS 0.009517387 Leave Link 716 at Mon May 26 12:16:46 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014482443 RMS 0.007357129 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00763 0.05838 0.05838 0.05840 0.05841 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.323511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.94571966D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03049828 RMS(Int)= 0.00036017 Iteration 2 RMS(Cart)= 0.00045065 RMS(Int)= 0.00008267 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 0.01306 0.00000 0.03975 0.03975 2.87481 R2 2.11108 -0.01446 0.00000 -0.04471 -0.04471 2.06638 R3 2.11110 -0.01447 0.00000 -0.04472 -0.04472 2.06638 R4 2.11109 -0.01446 0.00000 -0.04470 -0.04470 2.06639 R5 2.11090 -0.01441 0.00000 -0.04453 -0.04453 2.06637 R6 2.11115 -0.01448 0.00000 -0.04477 -0.04477 2.06639 R7 2.11115 -0.01448 0.00000 -0.04477 -0.04477 2.06638 A1 1.93230 0.00269 0.00000 0.01635 0.01622 1.94852 A2 1.93251 0.00267 0.00000 0.01620 0.01607 1.94858 A3 1.93257 0.00267 0.00000 0.01618 0.01605 1.94862 A4 1.88829 -0.00280 0.00000 -0.01697 -0.01709 1.87120 A5 1.88831 -0.00280 0.00000 -0.01697 -0.01709 1.87122 A6 1.88832 -0.00280 0.00000 -0.01699 -0.01711 1.87122 A7 1.93271 0.00265 0.00000 0.01604 0.01591 1.94862 A8 1.93220 0.00271 0.00000 0.01647 0.01634 1.94854 A9 1.93222 0.00271 0.00000 0.01643 0.01629 1.94852 A10 1.88840 -0.00281 0.00000 -0.01703 -0.01715 1.87125 A11 1.88837 -0.00280 0.00000 -0.01702 -0.01714 1.87123 A12 1.88842 -0.00283 0.00000 -0.01708 -0.01721 1.87121 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14154 D2 -1.04715 0.00000 0.00000 -0.00004 -0.00005 -1.04720 D3 1.04706 0.00000 0.00000 0.00007 0.00007 1.04713 D4 -1.04735 0.00000 0.00000 0.00005 0.00006 -1.04729 D5 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D6 3.14136 0.00001 0.00000 0.00012 0.00012 3.14148 D7 1.04717 0.00000 0.00000 -0.00003 -0.00003 1.04714 D8 -3.14152 -0.00001 0.00000 -0.00008 -0.00008 -3.14160 D9 -1.04731 0.00000 0.00000 0.00004 0.00004 -1.04726 Item Value Threshold Converged? Maximum Force 0.014482 0.000450 NO RMS Force 0.007357 0.000300 NO Maximum Displacement 0.053891 0.001800 NO RMS Displacement 0.030249 0.001200 NO Predicted change in Energy=-2.431039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 12:16:47 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000004 -0.000001 -0.760654 2 6 0 0.000059 -0.000004 0.760629 3 1 0 1.016374 -0.000003 -1.163979 4 1 0 -0.508170 -0.880228 -1.163979 5 1 0 -0.508201 0.880195 -1.164018 6 1 0 -1.016277 0.000051 1.164048 7 1 0 0.508268 -0.880229 1.163910 8 1 0 0.508335 0.880189 1.163887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521284 0.000000 3 H 1.093479 2.176469 0.000000 4 H 1.093482 2.176513 1.760407 0.000000 5 H 1.093486 2.176544 1.760420 1.760423 0.000000 6 H 2.176532 1.093474 3.090531 2.540231 2.540214 7 H 2.176486 1.093484 2.540086 2.540120 3.090558 8 H 2.176465 1.093480 2.540040 3.090519 2.540175 6 7 8 6 H 0.000000 7 H 1.760434 0.000000 8 H 1.760421 1.760418 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760639 -0.000006 -0.000004 2 6 0 0.760645 -0.000008 -0.000008 3 1 0 -1.163919 0.725943 0.711375 4 1 0 -1.163984 0.253132 -0.984350 5 1 0 -1.164026 -0.979019 0.272986 6 1 0 1.164019 -0.725963 -0.711320 7 1 0 1.163949 0.979034 -0.273011 8 1 0 1.163924 -0.253043 0.984390 --------------------------------------------------------------------- Rotational constants (GHZ): 80.9038725 20.0533753 20.0533328 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Mon May 26 12:16:47 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions 108 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2643135365 Hartrees. Leave Link 301 at Mon May 26 12:16:48 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-04 NBFU= 58 Leave Link 302 at Mon May 26 12:16:50 2003, MaxMem= 6291456 cpu: 1.6 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 12:16:50 2003, MaxMem= 6291456 cpu: 0.3 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Mon May 26 12:16:50 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 3797287. IEnd= 16543 IEndB= 16543 NGot= 6291456 MDV= 2932054 LenX= 2932054 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.121829767487274D+03 DIIS: error= 5.78D-02 at cycle 1. T= 1889. Gap= 0.505 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=7.27D-03 MaxDP=1.01D-01 Cycle 2 Pass 0 IDiag 1: E=-0.122025429169190D+03 Delta-E= -0.195661681916 DIIS: error= 1.19D-02 at cycle 2. Coeff: 0.174D+00-0.117D+01 T= 1705. Gap= 0.506 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.80D-03 MaxDP=1.89D-02 Cycle 3 Pass 0 IDiag 1: E=-0.122034025208084D+03 Delta-E= -0.008596038894 DIIS: error= 1.01D-03 at cycle 3. Coeff: 0.484D-02 0.295D-01-0.103D+01 T= 1351. Gap= 0.506 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.85D-04 MaxDP=2.46D-03 Cycle 4 Pass 0 IDiag 1: E=-0.122034138859177D+03 Delta-E= -0.000113651093 DIIS: error= 2.85D-04 at cycle 4. Coeff:-0.575D-02 0.536D-01-0.206D+00-0.842D+00 RMSDP=6.25D-05 MaxDP=4.61D-04 Cycle 5 Pass 0 IDiag 1: E=-0.122034144992616D+03 Delta-E= -0.000006133439 DIIS: error= 1.46D-04 at cycle 5. Coeff:-0.254D-02 0.201D-01-0.377D-01-0.343D+00-0.637D+00 RMSDP=1.47D-05 MaxDP=1.80D-04 Cycle 6 Pass 0 IDiag 1: E=-0.122034145904695D+03 Delta-E= -0.000000912078 DIIS: error= 7.07D-06 at cycle 6. Coeff: 0.221D-03-0.200D-02 0.819D-02 0.306D-01-0.368D-02-0.103D+01 RMSDP=2.85D-06 MaxDP=2.21D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E=-0.122034139584800D+03 Delta-E= 0.000006319895 DIIS: error= 2.08D-06 at cycle 1. RMSDP=2.85D-06 MaxDP=2.21D-05 Cycle 8 Pass 1 IDiag 1: E=-0.122034139585515D+03 Delta-E= -0.000000000715 DIIS: error= 3.50D-07 at cycle 2. Coeff: 0.112D+00-0.111D+01 RMSDP=1.16D-07 MaxDP=7.74D-07 Cycle 9 Pass 1 IDiag 1: E=-0.122034139585531D+03 Delta-E= -0.000000000017 DIIS: error= 2.03D-07 at cycle 3. Coeff: 0.420D-01-0.364D+00-0.678D+00 RMSDP=2.36D-08 MaxDP=3.06D-07 Cycle 10 Pass 1 IDiag 1: E=-0.122034139585533D+03 Delta-E= -0.000000000002 DIIS: error= 5.05D-08 at cycle 4. Coeff:-0.518D-02 0.700D-01-0.148D+00-0.916D+00 RMSDP=7.25D-09 MaxDP=5.62D-08 SCF Done: E(RB+HF-LYP) = -79.7698260490 A.U. after 10 cycles Convg = 0.7252D-08 -V/T = 2.0080 S**2 = 0.0000 KE= 7.913300197262D+01 PE=-2.684021622860D+02 EE= 6.723502072785D+01 Leave Link 502 at Mon May 26 12:18:13 2003, MaxMem= 6291456 cpu: 81.6 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon May 26 12:18:15 2003, MaxMem= 6291456 cpu: 1.9 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 12:18:15 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon May 26 12:19:08 2003, MaxMem= 6291456 cpu: 52.5 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005509 -0.000003231 0.000730523 2 6 0.000013615 0.000002519 -0.000738469 3 1 0.000990411 0.000000897 0.000356037 4 1 -0.000493977 -0.000853245 0.000364058 5 1 -0.000493251 0.000851244 0.000366502 6 1 -0.000993632 -0.000001119 -0.000358717 7 1 0.000491064 -0.000851210 -0.000360797 8 1 0.000491279 0.000854144 -0.000359137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993632 RMS 0.000566623 Leave Link 716 at Mon May 26 12:19:09 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001817120 RMS 0.000676056 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 9.50D-01 RLast= 1.30D-01 DXMaxT set to 3.90D-01 Eigenvalues --- 0.00763 0.05674 0.05674 0.05674 0.05675 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16689 0.31838 0.31852 0.31854 0.31855 Eigenvalues --- 0.31856 0.31866 0.342541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.76326876D-05. Quartic linear search produced a step of -0.07491. Iteration 1 RMS(Cart)= 0.00461075 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87481 -0.00182 -0.00298 -0.00188 -0.00486 2.86995 R2 2.06638 0.00079 0.00335 -0.00144 0.00191 2.06828 R3 2.06638 0.00078 0.00335 -0.00147 0.00188 2.06827 R4 2.06639 0.00078 0.00335 -0.00147 0.00188 2.06826 R5 2.06637 0.00079 0.00334 -0.00142 0.00191 2.06828 R6 2.06639 0.00078 0.00335 -0.00147 0.00188 2.06827 R7 2.06638 0.00078 0.00335 -0.00147 0.00189 2.06827 A1 1.94852 -0.00066 -0.00121 -0.00241 -0.00362 1.94490 A2 1.94858 -0.00067 -0.00120 -0.00247 -0.00367 1.94491 A3 1.94862 -0.00068 -0.00120 -0.00251 -0.00371 1.94491 A4 1.87120 0.00072 0.00128 0.00266 0.00395 1.87515 A5 1.87122 0.00072 0.00128 0.00265 0.00394 1.87515 A6 1.87122 0.00072 0.00128 0.00265 0.00393 1.87515 A7 1.94862 -0.00067 -0.00119 -0.00251 -0.00370 1.94492 A8 1.94854 -0.00067 -0.00122 -0.00242 -0.00364 1.94490 A9 1.94852 -0.00066 -0.00122 -0.00241 -0.00362 1.94489 A10 1.87125 0.00072 0.00128 0.00262 0.00391 1.87516 A11 1.87123 0.00072 0.00128 0.00263 0.00392 1.87515 A12 1.87121 0.00072 0.00129 0.00264 0.00394 1.87515 D1 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D2 -1.04720 0.00000 0.00000 -0.00002 -0.00002 -1.04722 D3 1.04713 0.00000 -0.00001 0.00003 0.00003 1.04716 D4 -1.04729 0.00000 0.00000 0.00006 0.00005 -1.04724 D5 1.04715 0.00000 0.00000 0.00002 0.00002 1.04717 D6 3.14148 0.00000 -0.00001 0.00007 0.00007 3.14155 D7 1.04714 0.00000 0.00000 0.00001 0.00002 1.04716 D8 3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14157 D9 -1.04726 0.00000 0.00000 0.00003 0.00003 -1.04724 Item Value Threshold Converged? Maximum Force 0.001817 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.008848 0.001800 NO RMS Displacement 0.004619 0.001200 NO Predicted change in Energy=-2.387521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 12:19:09 2003, MaxMem= 6291456 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000026 -0.000005 -0.759359 2 6 0 0.000040 0.000004 0.759355 3 1 0 1.018746 -0.000009 -1.159370 4 1 0 -0.509425 -0.882299 -1.159302 5 1 0 -0.509433 0.882275 -1.159321 6 1 0 -1.018722 0.000043 1.159385 7 1 0 0.509428 -0.882296 1.159298 8 1 0 0.509483 0.882280 1.159283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518714 0.000000 3 H 1.094488 2.172387 0.000000 4 H 1.094479 2.172385 1.764580 0.000000 5 H 1.094479 2.172390 1.764584 1.764575 0.000000 6 H 2.172400 1.094486 3.086730 2.532631 2.532608 7 H 2.172378 1.094479 2.532599 2.532582 3.086711 8 H 2.172375 1.094479 2.532575 3.086705 2.532610 6 7 8 6 H 0.000000 7 H 1.764586 0.000000 8 H 1.764583 1.764576 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759356 0.000003 0.000000 2 6 0 0.759358 0.000000 0.000001 3 1 0 -1.159325 -1.001357 -0.187636 4 1 0 -1.159326 0.338175 0.961014 5 1 0 -1.159333 0.663175 -0.773373 6 1 0 1.159345 1.001358 0.187600 7 1 0 1.159316 -0.663156 0.773396 8 1 0 1.159313 -0.338217 -0.961004 --------------------------------------------------------------------- Rotational constants (GHZ): 80.5228395 20.1311152 20.1310815 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Mon May 26 12:19:09 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions 108 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2862548862 Hartrees. Leave Link 301 at Mon May 26 12:19:09 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-04 NBFU= 58 Leave Link 302 at Mon May 26 12:19:12 2003, MaxMem= 6291456 cpu: 1.6 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 12:19:12 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Mon May 26 12:19:12 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 3797287. IEnd= 16543 IEndB= 16543 NGot= 6291456 MDV= 2932054 LenX= 2932054 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.117834714155530D+03 DIIS: error= 1.49D-01 at cycle 1. T= 2459. Gap= 0.364 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=8.7D-13 RMSDP=4.97D-02 MaxDP=5.94D-01 Cycle 2 Pass 1 IDiag 1: E=-0.121805973421549D+03 Delta-E= -3.971259266019 DIIS: error= 5.65D-02 at cycle 2. Coeff:-0.834D-01-0.917D+00 T= 2320. Gap= 0.545 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=1.4D-11 RMSDP=1.08D-02 MaxDP=1.08D-01 Cycle 3 Pass 1 IDiag 1: E=-0.121973790228280D+03 Delta-E= -0.167816806731 DIIS: error= 4.18D-02 at cycle 3. Coeff: 0.662D-01-0.414D+00-0.653D+00 T= 2103. Gap= 0.509 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.55D-03 MaxDP=5.24D-02 Cycle 4 Pass 1 IDiag 1: E=-0.122055250213217D+03 Delta-E= -0.081459984937 DIIS: error= 3.06D-03 at cycle 4. Coeff: 0.290D-02 0.359D-01 0.534D-01-0.109D+01 T= 1567. Gap= 0.506 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=8.17D-04 MaxDP=6.99D-03 Cycle 5 Pass 1 IDiag 1: E=-0.122056090720112D+03 Delta-E= -0.000840506896 DIIS: error= 2.90D-04 at cycle 5. Coeff:-0.488D-03 0.543D-02 0.950D-02-0.822D-03-0.101D+01 RMSDP=1.21D-04 MaxDP=9.52D-04 Cycle 6 Pass 1 IDiag 1: E=-0.122056104481145D+03 Delta-E= -0.000013761033 DIIS: error= 5.33D-05 at cycle 6. Coeff: 0.194D-04-0.803D-03-0.142D-02 0.294D-01-0.792D-01-0.948D+00 RMSDP=1.62D-05 MaxDP=1.18D-04 Cycle 7 Pass 1 IDiag 1: E=-0.122056104806737D+03 Delta-E= -0.000000325592 DIIS: error= 7.72D-06 at cycle 7. Coeff: 0.846D-06-0.164D-04 0.146D-03-0.242D-02 0.195D-01 0.533D-01 Coeff:-0.107D+01 RMSDP=1.91D-06 MaxDP=1.25D-05 Cycle 8 Pass 1 IDiag 1: E=-0.122056104811560D+03 Delta-E= -0.000000004823 DIIS: error= 4.76D-07 at cycle 8. Coeff: 0.591D-06 0.183D-05-0.181D-04 0.855D-04-0.782D-03-0.449D-03 Coeff: 0.757D-01-0.107D+01 RMSDP=1.01D-07 MaxDP=7.14D-07 Cycle 9 Pass 1 IDiag 1: E=-0.122056104811577D+03 Delta-E= -0.000000000017 DIIS: error= 6.65D-08 at cycle 9. Coeff:-0.220D-07-0.731D-06 0.147D-05 0.542D-05-0.663D-06-0.308D-03 Coeff:-0.260D-02 0.127D+00-0.112D+01 RMSDP=7.63D-09 MaxDP=1.18D-07 SCF Done: E(RB+HF-LYP) = -79.7698499254 A.U. after 9 cycles Convg = 0.7635D-08 -V/T = 2.0081 S**2 = 0.0000 KE= 7.913066258691D+01 PE=-2.684450569475D+02 EE= 6.725828954898D+01 Leave Link 502 at Mon May 26 12:21:15 2003, MaxMem= 6291456 cpu: 122.3 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon May 26 12:21:18 2003, MaxMem= 6291456 cpu: 1.9 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 12:21:18 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon May 26 12:22:11 2003, MaxMem= 6291456 cpu: 52.8 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002750 -0.000003508 -0.000472403 2 6 -0.000000525 0.000003343 0.000470664 3 1 0.000070029 0.000004462 0.000038879 4 1 -0.000034399 -0.000067899 0.000026740 5 1 -0.000036908 0.000065781 0.000031518 6 1 -0.000071197 -0.000004725 -0.000039308 7 1 0.000036583 -0.000065302 -0.000030357 8 1 0.000033668 0.000067848 -0.000025733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472403 RMS 0.000141996 Leave Link 716 at Mon May 26 12:22:11 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000375266 RMS 0.000084369 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.00D+00 RLast= 1.48D-02 DXMaxT set to 3.90D-01 Eigenvalues --- 0.00763 0.05711 0.05712 0.05712 0.05712 Eigenvalues --- 0.15246 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.31554 0.31852 0.31853 0.31855 Eigenvalues --- 0.31856 0.31864 0.379771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.59023465D-07. Quartic linear search produced a step of 0.03648. Iteration 1 RMS(Cart)= 0.00029252 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86995 0.00038 -0.00018 0.00131 0.00114 2.87109 R2 2.06828 0.00005 0.00007 0.00010 0.00017 2.06845 R3 2.06827 0.00006 0.00007 0.00014 0.00021 2.06848 R4 2.06826 0.00006 0.00007 0.00013 0.00020 2.06847 R5 2.06828 0.00005 0.00007 0.00011 0.00018 2.06845 R6 2.06827 0.00006 0.00007 0.00013 0.00020 2.06847 R7 2.06827 0.00006 0.00007 0.00014 0.00021 2.06848 A1 1.94490 -0.00006 -0.00013 -0.00033 -0.00046 1.94444 A2 1.94491 -0.00005 -0.00013 -0.00026 -0.00039 1.94451 A3 1.94491 -0.00006 -0.00014 -0.00030 -0.00044 1.94448 A4 1.87515 0.00006 0.00014 0.00032 0.00046 1.87561 A5 1.87515 0.00006 0.00014 0.00031 0.00045 1.87560 A6 1.87515 0.00006 0.00014 0.00032 0.00046 1.87561 A7 1.94492 -0.00006 -0.00013 -0.00034 -0.00048 1.94444 A8 1.94490 -0.00005 -0.00013 -0.00029 -0.00042 1.94447 A9 1.94489 -0.00005 -0.00013 -0.00025 -0.00038 1.94451 A10 1.87516 0.00006 0.00014 0.00030 0.00044 1.87560 A11 1.87515 0.00006 0.00014 0.00032 0.00046 1.87561 A12 1.87515 0.00006 0.00014 0.00032 0.00046 1.87561 D1 3.14156 0.00000 0.00000 0.00002 0.00002 3.14157 D2 -1.04722 0.00000 0.00000 -0.00003 -0.00003 -1.04725 D3 1.04716 0.00000 0.00000 0.00001 0.00001 1.04718 D4 -1.04724 0.00000 0.00000 0.00003 0.00003 -1.04721 D5 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04715 D6 3.14155 0.00000 0.00000 0.00002 0.00003 3.14157 D7 1.04716 0.00000 0.00000 0.00005 0.00005 1.04721 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D9 -1.04724 0.00000 0.00000 0.00005 0.00005 -1.04719 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-4.114627D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.5187 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.0945 -DE/DX = 0. ! ! R3 R(1,4) 1.0945 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.0945 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0945 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0945 -DE/DX = 0.0001 ! ! R7 R(2,8) 1.0945 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 111.4345 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 111.4349 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 111.4353 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 107.438 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 107.4384 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 107.4382 -DE/DX = 0.0001 ! ! A7 A(1,2,6) 111.4356 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 111.4343 -DE/DX = -0.0001 ! ! A9 A(1,2,8) 111.4341 -DE/DX = 0. ! ! A10 A(6,2,7) 107.4387 -DE/DX = 0.0001 ! ! A11 A(6,2,8) 107.4383 -DE/DX = 0.0001 ! ! A12 A(7,2,8) 107.4382 -DE/DX = 0.0001 ! ! D1 D(3,1,2,6) 179.998 -DE/DX = 0. ! ! D2 D(3,1,2,7) -60.0012 -DE/DX = 0. ! ! D3 D(3,1,2,8) 59.9979 -DE/DX = 0. ! ! D4 D(4,1,2,6) -60.0025 -DE/DX = 0. ! ! D5 D(4,1,2,7) 59.9983 -DE/DX = 0. ! ! D6 D(4,1,2,8) 179.9974 -DE/DX = 0. ! ! D7 D(5,1,2,6) 59.9978 -DE/DX = 0. ! ! D8 D(5,1,2,7) 179.9985 -DE/DX = 0. ! ! D9 D(5,1,2,8) -60.0023 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 12:22:12 2003, MaxMem= 6291456 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000035 -0.000005 -0.759356 2 6 0 0.000031 0.000005 0.759358 3 1 0 1.018737 -0.000008 -1.159367 4 1 0 -0.509434 -0.882299 -1.159299 5 1 0 -0.509442 0.882276 -1.159318 6 1 0 -1.018731 0.000044 1.159388 7 1 0 0.509419 -0.882295 1.159301 8 1 0 0.509474 0.882281 1.159286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518714 0.000000 3 H 1.094488 2.172387 0.000000 4 H 1.094479 2.172385 1.764580 0.000000 5 H 1.094479 2.172390 1.764584 1.764575 0.000000 6 H 2.172400 1.094486 3.086730 2.532631 2.532608 7 H 2.172378 1.094479 2.532599 2.532582 3.086711 8 H 2.172375 1.094479 2.532575 3.086705 2.532610 6 7 8 6 H 0.000000 7 H 1.764586 0.000000 8 H 1.764583 1.764576 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759356 0.000003 0.000000 2 6 0 0.759358 0.000000 0.000001 3 1 0 -1.159325 -1.001357 -0.187636 4 1 0 -1.159326 0.338175 0.961014 5 1 0 -1.159333 0.663175 -0.773373 6 1 0 1.159345 1.001358 0.187600 7 1 0 1.159316 -0.663156 0.773396 8 1 0 1.159313 -0.338217 -0.961004 --------------------------------------------------------------------- Rotational constants (GHZ): 80.5228395 20.1311152 20.1310815 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Mon May 26 12:22:12 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.58039 -10.58004 -0.86042 -0.70621 -0.50081 Alpha occ. eigenvalues -- -0.50081 -0.42913 -0.40065 -0.40064 Alpha virt. eigenvalues -- 0.10474 0.15196 0.16857 0.16857 0.20002 Alpha virt. eigenvalues -- 0.20002 0.29186 0.46987 0.46987 0.48495 Alpha virt. eigenvalues -- 0.56787 0.56787 0.68603 0.73412 0.73412 Alpha virt. eigenvalues -- 0.74107 0.74107 0.75469 0.80004 0.97796 Alpha virt. eigenvalues -- 0.97796 1.08380 1.30056 1.30056 1.40729 Alpha virt. eigenvalues -- 1.52156 1.53021 1.69933 1.69934 1.70327 Alpha virt. eigenvalues -- 1.75250 1.75251 1.77346 1.77542 1.77543 Alpha virt. eigenvalues -- 1.90389 1.90389 2.13571 2.14962 2.25365 Alpha virt. eigenvalues -- 2.25366 2.34249 2.34250 2.53380 2.54901 Alpha virt. eigenvalues -- 2.66899 2.66899 2.71797 2.71798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.508201 0.447170 0.400547 0.400547 0.400547 -0.025509 2 C 0.447170 4.508199 -0.025509 -0.025510 -0.025509 0.400548 3 H 0.400547 -0.025509 0.661332 -0.029308 -0.029309 0.007695 4 H 0.400547 -0.025510 -0.029308 0.661333 -0.029309 -0.006137 5 H 0.400547 -0.025509 -0.029309 -0.029309 0.661336 -0.006138 6 H -0.025509 0.400548 0.007695 -0.006137 -0.006138 0.661329 7 H -0.025510 0.400546 -0.006138 -0.006139 0.007696 -0.029309 8 H -0.025510 0.400546 -0.006139 0.007696 -0.006138 -0.029308 7 8 1 C -0.025510 -0.025510 2 C 0.400546 0.400546 3 H -0.006138 -0.006139 4 H -0.006139 0.007696 5 H 0.007696 -0.006138 6 H -0.029309 -0.029308 7 H 0.661336 -0.029309 8 H -0.029309 0.661334 Total atomic charges: 1 1 C -0.080483 2 C -0.080482 3 H 0.026828 4 H 0.026828 5 H 0.026825 6 H 0.026829 7 H 0.026825 8 H 0.026828 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C 0.000001 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 109.1867 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -15.4057 YY= -14.7864 ZZ= -14.7864 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (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 (Debye-Ang**3): XXXX= -93.0172 YYYY= -29.1585 ZZZZ= -29.1583 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.9957 YYYZ= 0.0000 ZZZX= -0.6182 ZZZY= 0.0000 XXYY= -19.3638 XXZZ= -19.3639 YYZZ= -9.7195 XXYZ= 0.0000 YYXZ= 0.6182 ZZXY= -0.9956 N-N= 4.228625488615D+01 E-N=-2.684450548598D+02 KE= 7.913066258691D+01 Leave Link 601 at Mon May 26 12:22:13 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l9999.exe) Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 Variables: B1=1.51871422 B2=1.09448829 B3=1.09447922 B4=1.09447872 B5=1.09448643 B6=1.09447892 B7=1.09447923 A1=111.43446853 A2=111.43486448 A3=111.43530972 A4=111.43559431 A5=111.43431137 A6=111.4340614 D1=119.99947901 D2=-120.00024105 D3=179.99803105 D4=-60.00122518 D5=59.99790543 1\1\GINC-IB126\FOpt\RBHandHLYP\CC-pVDZ\C2H6\HUYNH\26-May-2003\0\\#P BH ANDHLYP/CC-PVDZ OPT FREQ\\C2H6_BHandHLYP\\0,1\C,-0.0000347905,-0.00000 4602,-0.7593564068\C,0.0000310488,0.0000048916,0.7593578083\H,1.018737 1233,-0.0000084843,-1.1593669049\H,-0.5094343264,-0.8822987115,-1.1592 988655\H,-0.5094418827,0.8822760222,-1.159317631\H,-1.0187312763,0.000 043784,1.1593876449\H,0.5094191395,-0.8822949646,1.1593013547\H,0.5094 736725,0.8822806172,1.1592859927\\Version=x86-Linux-G98RevA.11\HF=-79. 7698499\RMSD=7.635e-09\RMSF=1.420e-04\Dipole=0.0000023,-0.0000002,0.00 00001\PG=C01 [X(C2H6)]\\@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Leave Link 9999 at Mon May 26 12:22:13 2003, MaxMem= 6291456 cpu: 0.1 Job cpu time: 0 days 0 hours 0 minutes 6.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. (Enter /uufs/icebox/sys/gaussian/g98/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------- #P Geom=AllCheck Guess=TCheck RBHandHLYP/CC-pVDZ Freq ----------------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/40=1/2; 3/5=16,11=2,25=1,30=1/1,2,3; 4/5=101,7=1/1; 5/5=2,42=-3/2; 8/6=4,11=11/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 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; Leave Link 1 at Mon May 26 12:22:13 2003, MaxMem= 0 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l101.exe) -------------- C2H6_BHandHLYP -------------- Redundant internal coordinates taken from checkpoint file: C2H6mp4.chk Charge = 0 Multiplicity = 1 C,0,-0.0000347905,-0.000004602,-0.7593564068 C,0,0.0000310488,0.0000048916,0.7593578083 H,0,1.0187371233,-0.0000084843,-1.1593669049 H,0,-0.5094343264,-0.8822987115,-1.1592988655 H,0,-0.5094418827,0.8822760222,-1.159317631 H,0,-1.0187312763,0.000043784,1.1593876449 H,0,0.5094191395,-0.8822949646,1.1593013547 H,0,0.5094736725,0.8822806172,1.1592859927 Recover connectivity data from disk. Leave Link 101 at Mon May 26 12:22:13 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.5187 calculate D2E/DX2 analyticall! ! R2 R(1,3) 1.0945 calculate D2E/DX2 analyticall! ! R3 R(1,4) 1.0945 calculate D2E/DX2 analyticall! ! R4 R(1,5) 1.0945 calculate D2E/DX2 analyticall! ! R5 R(2,6) 1.0945 calculate D2E/DX2 analyticall! ! R6 R(2,7) 1.0945 calculate D2E/DX2 analyticall! ! R7 R(2,8) 1.0945 calculate D2E/DX2 analyticall! ! A1 A(2,1,3) 111.4345 calculate D2E/DX2 analyticall! ! A2 A(2,1,4) 111.4349 calculate D2E/DX2 analyticall! ! A3 A(2,1,5) 111.4353 calculate D2E/DX2 analyticall! ! A4 A(3,1,4) 107.438 calculate D2E/DX2 analyticall! ! A5 A(3,1,5) 107.4384 calculate D2E/DX2 analyticall! ! A6 A(4,1,5) 107.4382 calculate D2E/DX2 analyticall! ! A7 A(1,2,6) 111.4356 calculate D2E/DX2 analyticall! ! A8 A(1,2,7) 111.4343 calculate D2E/DX2 analyticall! ! A9 A(1,2,8) 111.4341 calculate D2E/DX2 analyticall! ! A10 A(6,2,7) 107.4387 calculate D2E/DX2 analyticall! ! A11 A(6,2,8) 107.4383 calculate D2E/DX2 analyticall! ! A12 A(7,2,8) 107.4382 calculate D2E/DX2 analyticall! ! D1 D(3,1,2,6) 179.998 calculate D2E/DX2 analyticall! ! D2 D(3,1,2,7) -60.0012 calculate D2E/DX2 analyticall! ! D3 D(3,1,2,8) 59.9979 calculate D2E/DX2 analyticall! ! D4 D(4,1,2,6) -60.0025 calculate D2E/DX2 analyticall! ! D5 D(4,1,2,7) 59.9983 calculate D2E/DX2 analyticall! ! D6 D(4,1,2,8) 179.9974 calculate D2E/DX2 analyticall! ! D7 D(5,1,2,6) 59.9978 calculate D2E/DX2 analyticall! ! D8 D(5,1,2,7) 179.9985 calculate D2E/DX2 analyticall! ! D9 D(5,1,2,8) -60.0023 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 12:22:13 2003, MaxMem= 6291456 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000035 -0.000005 -0.759356 2 6 0 0.000031 0.000005 0.759358 3 1 0 1.018737 -0.000008 -1.159367 4 1 0 -0.509434 -0.882299 -1.159299 5 1 0 -0.509442 0.882276 -1.159318 6 1 0 -1.018731 0.000044 1.159388 7 1 0 0.509419 -0.882295 1.159301 8 1 0 0.509474 0.882281 1.159286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518714 0.000000 3 H 1.094488 2.172387 0.000000 4 H 1.094479 2.172385 1.764580 0.000000 5 H 1.094479 2.172390 1.764584 1.764575 0.000000 6 H 2.172400 1.094486 3.086730 2.532631 2.532608 7 H 2.172378 1.094479 2.532599 2.532582 3.086711 8 H 2.172375 1.094479 2.532575 3.086705 2.532610 6 7 8 6 H 0.000000 7 H 1.764586 0.000000 8 H 1.764583 1.764576 0.000000 Interatomic angles: C2-C1-H3=111.4345 C2-C1-H4=111.4349 H3-C1-H4=107.438 C2-H4-H3= 66.0376 C2-C1-H5=111.4353 H3-C1-H5=107.4384 C2-H3-H5= 66.0376 H4-C1-H5=107.4382 C2-H4-H5= 66.0377 H3-H4-H5= 60.0002 C1-C2-H6=111.4356 H3-C1-H6=139.4016 H3-C2-H6=139.4032 H4-C1-H6= 95.9994 H4-C2-H6= 96. H3-H4-H6= 89.9996 H5-C1-H6= 95.998 H5-C2-H6= 95.9983 H3-H5-H6= 90.0003 H4-H5-H6= 69.6131 C1-C2-H7=111.4343 H3-C1-H7= 95.9983 H3-C2-H7= 95.9981 H4-C1-H7= 95.9976 H4-C2-H7= 95.9972 H3-H4-H7= 69.6126 H5-C1-H7=139.4028 H5-C2-H7=139.4014 H5-H3-H7= 89.9998 H5-H4-H7= 90.0006 C1-H7-H6= 66.0381 H6-C2-H7=107.4387 H3-H7-H6= 90.0005 H4-H7-H6= 69.6136 H5-H6-H7= 89.9994 C1-C2-H8=111.4341 H3-C1-H8= 95.997 H3-C2-H8= 95.9966 H4-C1-H8=139.4025 H4-C2-H8=139.4014 H4-H3-H8= 90.0005 H5-C1-H8= 95.9995 H5-C2-H8= 95.9986 H5-H3-H8= 69.6131 H4-H5-H8= 89.9994 C1-H8-H6= 66.0382 H6-C2-H8=107.4383 H3-H8-H6= 90.0014 H4-H6-H8= 89.9986 H5-H6-H8= 69.6122 C1-H8-H7= 66.0375 H7-C2-H8=107.4382 H3-H8-H7= 69.6128 H4-H7-H8= 90.0003 H5-H8-H7= 89.9996 H6-H8-H7= 60.0003 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759356 0.000003 0.000000 2 6 0 0.759358 0.000000 0.000001 3 1 0 -1.159325 -1.001357 -0.187636 4 1 0 -1.159326 0.338175 0.961014 5 1 0 -1.159333 0.663175 -0.773373 6 1 0 1.159345 1.001358 0.187600 7 1 0 1.159316 -0.663156 0.773396 8 1 0 1.159313 -0.338217 -0.961004 --------------------------------------------------------------------- Rotational constants (GHZ): 80.5228395 20.1311152 20.1310815 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Mon May 26 12:22:14 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions 108 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2862548862 Hartrees. Leave Link 301 at Mon May 26 12:22:14 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-04 NBFU= 58 Leave Link 302 at Mon May 26 12:22:16 2003, MaxMem= 6291456 cpu: 1.5 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 12:22:17 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the checkpoint file: C2H6mp4.chk Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Mon May 26 12:22:18 2003, MaxMem= 6291456 cpu: 0.5 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 3797287. IEnd= 16543 IEndB= 16543 NGot= 6291456 MDV= 2932054 LenX= 2932054 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.122056104811584D+03 DIIS: error= 4.15D-09 at cycle 1. RMSDP=6.72D-10 MaxDP=1.34D-08 SCF Done: E(RB+HF-LYP) = -79.7698499254 A.U. after 1 cycles Convg = 0.6718D-09 -V/T = 2.0081 S**2 = 0.0000 KE= 7.913066253788D+01 PE=-2.684450548108D+02 EE= 6.725828746130D+01 Leave Link 502 at Mon May 26 12:22:37 2003, MaxMem= 6291456 cpu: 18.2 (Enter /uufs/icebox/sys/gaussian/g98/l801.exe) Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 58 NOA= 9 NOB= 9 NVA= 49 NVB= 49 Leave Link 801 at Mon May 26 12:22:37 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l1101.exel) Using compressed storage. Will process 8 atoms per pass. Leave Link 1101 at Mon May 26 12:22:39 2003, MaxMem= 6291456 cpu: 1.7 (Enter /uufs/icebox/sys/gaussian/g98/l1102.exe) Use density number 0. Leave Link 1102 at Mon May 26 12:22:40 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l1110.exel) Forming Gx(P) for the SCF density. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291456. G2DrvN: will do 8 atoms at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir used for L=0 through L=2. Leave Link 1110 at Mon May 26 12:29:00 2003, MaxMem= 6291456 cpu: 379.2 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l1002.exel) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=F KeepF1=F KeepIn=F MapXYZ=F. MDV= 6291456 Using IRadAn= 2. Store integrals in memory, NReq= 3791054. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.57D-15 Conv= 1.00D-12. Inverted reduced A of dimension 137 with in-core refinement. Leave Link 1002 at Mon May 26 12:34:30 2003, MaxMem= 6291456 cpu: 329.7 (Enter /uufs/icebox/sys/gaussian/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.58039 -10.58004 -0.86042 -0.70621 -0.50081 Alpha occ. eigenvalues -- -0.50081 -0.42913 -0.40065 -0.40064 Alpha virt. eigenvalues -- 0.10474 0.15196 0.16857 0.16857 0.20002 Alpha virt. eigenvalues -- 0.20002 0.29186 0.46987 0.46987 0.48495 Alpha virt. eigenvalues -- 0.56787 0.56787 0.68603 0.73412 0.73412 Alpha virt. eigenvalues -- 0.74107 0.74107 0.75469 0.80004 0.97796 Alpha virt. eigenvalues -- 0.97796 1.08380 1.30056 1.30056 1.40729 Alpha virt. eigenvalues -- 1.52156 1.53021 1.69933 1.69934 1.70327 Alpha virt. eigenvalues -- 1.75250 1.75251 1.77346 1.77542 1.77543 Alpha virt. eigenvalues -- 1.90389 1.90389 2.13571 2.14962 2.25365 Alpha virt. eigenvalues -- 2.25366 2.34249 2.34250 2.53380 2.54901 Alpha virt. eigenvalues -- 2.66899 2.66899 2.71797 2.71798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.508201 0.447170 0.400547 0.400547 0.400547 -0.025509 2 C 0.447170 4.508199 -0.025509 -0.025510 -0.025509 0.400548 3 H 0.400547 -0.025509 0.661332 -0.029308 -0.029309 0.007695 4 H 0.400547 -0.025510 -0.029308 0.661333 -0.029309 -0.006137 5 H 0.400547 -0.025509 -0.029309 -0.029309 0.661336 -0.006138 6 H -0.025509 0.400548 0.007695 -0.006137 -0.006138 0.661329 7 H -0.025510 0.400546 -0.006138 -0.006139 0.007696 -0.029308 8 H -0.025510 0.400546 -0.006139 0.007696 -0.006138 -0.029308 7 8 1 C -0.025510 -0.025510 2 C 0.400546 0.400546 3 H -0.006138 -0.006139 4 H -0.006139 0.007696 5 H 0.007696 -0.006138 6 H -0.029308 -0.029308 7 H 0.661336 -0.029309 8 H -0.029309 0.661334 Total atomic charges: 1 1 C -0.080483 2 C -0.080482 3 H 0.026828 4 H 0.026828 5 H 0.026825 6 H 0.026829 7 H 0.026825 8 H 0.026828 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C 0.000001 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 109.1867 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -15.4057 YY= -14.7864 ZZ= -14.7864 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (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 (Debye-Ang**3): XXXX= -93.0172 YYYY= -29.1585 ZZZZ= -29.1583 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.9957 YYYZ= 0.0000 ZZZX= -0.6182 ZZZY= 0.0000 XXYY= -19.3638 XXZZ= -19.3639 YYZZ= -9.7195 XXYZ= 0.0000 YYXZ= 0.6182 ZZXY= -0.9956 N-N= 4.228625488615D+01 E-N=-2.684450547506D+02 KE= 7.913066253788D+01 Exact polarizability: 25.569 0.000 23.238 0.000 0.000 23.238 Approx polarizability: 25.288 0.000 25.477 0.000 0.000 25.476 Leave Link 601 at Mon May 26 12:34:30 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon May 26 12:34:33 2003, MaxMem= 6291456 cpu: 2.4 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 12:34:34 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon May 26 12:43:14 2003, MaxMem= 6291456 cpu: 519.7 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) Dipole = 1.61600517D-07-2.32713311D-06-2.60762998D-07 Polarizability= 2.55693658D+01 1.44308709D-04 2.32383883D+01 9.11723809D-05 1.39160957D-04 2.32378209D+01 Full mass-weighted force constant matrix: Low frequencies --- -33.7147 -22.6706 -16.1654 -0.0003 0.0004 0.0009 Low frequencies --- 326.6860 846.5061 846.6226 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- 326.6860 846.5061 846.6226 Red. masses -- 1.0078 1.0584 1.0584 Frc consts -- 0.0634 0.4469 0.4470 IR Inten -- 0.0000 4.1482 4.1509 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 -0.01 -0.05 2 6 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 -0.01 -0.05 3 1 0.00 -0.08 0.40 0.45 -0.16 0.08 -0.23 0.03 0.21 4 1 0.00 0.39 -0.14 -0.02 -0.21 0.07 0.51 0.04 0.15 5 1 0.00 -0.31 -0.27 -0.43 -0.18 0.02 -0.27 0.09 0.19 6 1 0.00 -0.08 0.40 0.45 -0.16 0.08 -0.23 0.03 0.21 7 1 0.00 -0.31 -0.27 -0.43 -0.18 0.02 -0.27 0.09 0.19 8 1 0.00 0.39 -0.14 -0.02 -0.21 0.07 0.51 0.04 0.15 4 5 6 ?A ?A ?A Frequencies -- 1050.3007 1252.6109 1252.7937 Red. masses -- 2.9683 1.4783 1.4784 Frc consts -- 1.9292 1.3666 1.3671 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.00 0.00 0.00 -0.07 0.13 0.00 0.13 0.07 2 6 -0.30 0.00 0.00 0.00 0.07 -0.13 0.00 -0.13 -0.07 3 1 0.37 -0.02 0.00 -0.16 0.07 -0.25 0.46 -0.03 -0.10 4 1 0.37 0.01 0.02 -0.32 0.18 -0.10 -0.37 -0.18 0.02 5 1 0.37 0.01 -0.02 0.48 -0.01 -0.08 -0.09 -0.21 -0.17 6 1 -0.37 0.02 0.00 0.16 -0.07 0.25 -0.46 0.03 0.10 7 1 -0.37 -0.01 0.02 -0.48 0.01 0.08 0.09 0.21 0.17 8 1 -0.37 -0.01 -0.02 0.32 -0.18 0.10 0.37 0.18 -0.02 7 8 9 ?A ?A ?A Frequencies -- 1437.4477 1468.6508 1527.7376 Red. masses -- 1.1976 1.3015 1.0154 Frc consts -- 1.4579 1.6540 1.3963 IR Inten -- 0.1002 0.0000 0.0000 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 -0.12 0.00 0.00 0.00 -0.02 0.00 2 6 0.09 0.00 0.00 0.12 0.00 0.00 0.00 0.02 0.00 3 1 -0.37 0.16 0.03 0.36 -0.18 -0.03 0.30 -0.12 -0.01 4 1 -0.37 -0.05 -0.16 0.36 0.06 0.17 -0.16 0.36 -0.19 5 1 -0.37 -0.11 0.13 0.36 0.12 -0.14 -0.14 0.28 0.32 6 1 -0.37 0.16 0.03 -0.36 0.18 0.03 -0.30 0.12 0.01 7 1 -0.37 -0.11 0.13 -0.36 -0.12 0.14 0.14 -0.28 -0.32 8 1 -0.37 -0.05 -0.16 -0.36 -0.06 -0.17 0.16 -0.36 0.19 10 11 12 ?A ?A ?A Frequencies -- 1527.9160 1530.3262 1530.6692 Red. masses -- 1.0154 1.0609 1.0609 Frc consts -- 1.3967 1.4638 1.4644 IR Inten -- 0.0000 8.1777 8.1752 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.05 0.01 0.00 0.01 -0.05 2 6 0.00 0.00 0.02 0.00 0.05 0.01 0.00 0.01 -0.05 3 1 -0.01 -0.09 0.47 -0.23 0.13 -0.02 -0.02 -0.09 0.51 4 1 -0.26 -0.27 -0.01 0.13 -0.38 0.21 -0.19 -0.31 0.00 5 1 0.26 0.24 0.07 0.10 -0.32 -0.34 0.20 0.24 0.06 6 1 0.01 0.09 -0.47 -0.23 0.13 -0.02 -0.02 -0.09 0.51 7 1 -0.26 -0.24 -0.07 0.10 -0.32 -0.34 0.20 0.24 0.06 8 1 0.26 0.27 0.01 0.13 -0.38 0.21 -0.19 -0.31 0.00 13 14 15 ?A ?A ?A Frequencies -- 3117.7315 3122.4728 3178.9439 Red. masses -- 1.0346 1.0389 1.1018 Frc consts -- 5.9253 5.9678 6.5603 IR Inten -- 59.5998 0.0000 0.0000 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.04 0.00 0.00 0.00 -0.05 -0.04 2 6 0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.05 0.04 3 1 -0.14 -0.38 -0.07 0.14 0.38 0.07 0.18 0.45 0.08 4 1 -0.14 0.13 0.36 0.14 -0.13 -0.36 -0.18 0.15 0.44 5 1 -0.14 0.25 -0.29 0.14 -0.25 0.29 0.00 -0.02 0.00 6 1 -0.14 -0.38 -0.07 -0.14 -0.38 -0.07 -0.18 -0.45 -0.08 7 1 -0.14 0.25 -0.29 -0.14 0.25 -0.29 0.00 0.02 0.00 8 1 -0.14 0.13 0.36 -0.14 0.13 0.36 0.18 -0.15 -0.44 16 17 18 ?A ?A ?A Frequencies -- 3179.0033 3203.1121 3203.1764 Red. masses -- 1.1018 1.1033 1.1033 Frc consts -- 6.5606 6.6693 6.6697 IR Inten -- 0.0000 65.6679 65.6545 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 0.00 0.06 0.04 0.00 -0.04 0.06 2 6 0.00 -0.04 0.05 0.00 0.06 0.04 0.00 -0.04 0.06 3 1 -0.11 -0.27 -0.06 -0.19 -0.49 -0.09 0.08 0.20 0.05 4 1 -0.10 0.10 0.24 0.17 -0.13 -0.40 0.13 -0.12 -0.30 5 1 0.21 -0.35 0.41 0.03 -0.04 0.06 -0.21 0.35 -0.40 6 1 0.11 0.27 0.06 -0.19 -0.49 -0.09 0.08 0.20 0.05 7 1 -0.21 0.35 -0.41 0.03 -0.04 0.06 -0.21 0.35 -0.40 8 1 0.10 -0.10 -0.24 0.17 -0.13 -0.40 0.13 -0.12 -0.30 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 30.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 22.41279 89.64934 89.64949 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 3.86446 0.96614 0.96613 ROTATIONAL CONSTANTS (GHZ) 80.52284 20.13112 20.13108 Zero-point vibrational energy 200988.9 (Joules/Mol) 48.03749 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 1 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 470.03 1217.93 1218.09 1511.14 1802.22 (KELVIN) 1802.48 2068.15 2113.05 2198.06 2198.32 2201.79 2202.28 4485.69 4492.52 4573.76 4573.85 4608.54 4608.63 Zero-point correction= 0.076553 (Hartree/Particle) Thermal correction to Energy= 0.079992 Thermal correction to Enthalpy= 0.080936 Thermal correction to Gibbs Free Energy= 0.053475 Sum of electronic and zero-point Energies= -79.693297 Sum of electronic and thermal Energies= -79.689858 Sum of electronic and thermal Enthalpies= -79.688914 Sum of electronic and thermal Free Energies= -79.716375 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 50.196 9.857 57.796 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 36.134 ROTATIONAL 0.889 2.981 19.827 VIBRATIONAL 48.418 3.895 1.835 VIBRATION 1 0.710 1.622 1.276 Q LOG10(Q) LN(Q) TOTAL BOT 0.253080D-24 -24.596742 -56.636091 TOTAL V=0 0.411885D+11 10.614776 24.441424 VIB (BOT) 0.813677D-35 -35.089548 -80.796670 VIB (BOT) 1 0.573109D+00 -0.241763 -0.556679 VIB (V=0) 0.132425D+01 0.121970 0.280846 VIB (V=0) 1 0.126056D+01 0.100564 0.231557 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.647383D+07 6.811161 15.683278 ROTATIONAL 0.480446D+04 3.681645 8.477300 C2H6_BHandHLYP IR Spectrum 33 33 11 1 1 1 1 21 11 55 4 4 2 0 8 3 07 21 32 6 3 5 5 4 2 39 28 08 9 7 3 0 7 7 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002749 -0.000003507 -0.000472401 2 6 -0.000000526 0.000003344 0.000470670 3 1 0.000070029 0.000004462 0.000038878 4 1 -0.000034399 -0.000067899 0.000026739 5 1 -0.000036908 0.000065780 0.000031517 6 1 -0.000071192 -0.000004725 -0.000039310 7 1 0.000036580 -0.000065298 -0.000030359 8 1 0.000033666 0.000067843 -0.000025735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472401 RMS 0.000141996 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.599192D+00 2 -0.686017D-05 0.599291D+00 3 -0.130194D-05 -0.122866D-04 0.517061D+00 4 -0.840635D-01 -0.205732D-05 -0.303676D-04 0.599199D+00 5 -0.156616D-05 -0.840636D-01 0.271673D-04 -0.659948D-05 0.599289D+00 6 -0.295824D-04 0.271002D-04 -0.229955D+00 -0.942847D-05 -0.116642D-04 7 -0.295090D+00 -0.152145D-04 0.924066D-01 0.246658D-02 0.459039D-05 8 0.437554D-05 -0.501789D-01 -0.145494D-04 -0.320872D-05 -0.661609D-03 9 0.898584D-01 0.000000D+00 -0.835789D-01 0.346814D-01 -0.105031D-04 10 -0.111372D+00 -0.106034D+00 -0.461848D-01 0.121509D-03 0.135178D-02 11 -0.106042D+00 -0.233869D+00 -0.800431D-01 0.135181D-02 0.168488D-02 12 -0.449200D-01 -0.778446D-01 -0.835945D-01 -0.173296D-01 -0.300296D-01 13 -0.111374D+00 0.106056D+00 -0.461904D-01 0.118086D-03 -0.135437D-02 14 0.106052D+00 -0.233885D+00 0.800362D-01 -0.135503D-02 0.168400D-02 15 -0.449318D-01 0.778531D-01 -0.835858D-01 -0.173265D-01 0.300162D-01 16 0.246733D-02 0.447813D-05 -0.175338D-02 -0.295090D+00 -0.684114D-05 17 -0.345920D-05 -0.661723D-03 0.330008D-05 0.129629D-04 -0.501786D-01 18 0.346809D-01 -0.111892D-04 -0.121226D-01 0.898642D-01 -0.282846D-05 19 0.117748D-03 -0.135371D-02 0.876704D-03 -0.111369D+00 0.106054D+00 20 -0.135479D-02 0.168389D-02 -0.151454D-02 0.106050D+00 -0.233893D+00 21 -0.173262D-01 0.300170D-01 -0.121131D-01 -0.449277D-01 0.778512D-01 22 0.121455D-03 0.135143D-02 0.876921D-03 -0.111383D+00 -0.106041D+00 23 0.135169D-02 0.168458D-02 0.151773D-02 -0.106048D+00 -0.233861D+00 24 -0.173304D-01 -0.300296D-01 -0.121109D-01 -0.449221D-01 -0.778400D-01 6 7 8 9 10 6 0.517058D+00 7 -0.175324D-02 0.316960D+00 8 0.290124D-05 0.332887D-05 0.479593D-01 9 -0.121234D-01 -0.100677D+00 0.673988D-05 0.927774D-01 10 0.876702D-03 -0.136830D-01 -0.260346D-01 -0.114088D-01 0.115172D+00 11 0.151801D-02 0.873599D-03 0.838753D-03 0.115339D-02 0.116476D+00 12 -0.121103D-01 0.470555D-02 0.104594D-01 0.375411D-02 0.503206D-01 13 0.877182D-03 -0.136878D-01 0.260327D-01 -0.114108D-01 0.810201D-02 14 -0.151445D-02 -0.868138D-03 0.840633D-03 -0.114936D-02 0.134522D-01 15 -0.121124D-01 0.471279D-02 -0.104618D-01 0.375564D-02 0.670256D-02 16 0.924119D-01 0.181838D-02 0.000000D+00 -0.535767D-03 0.606931D-03 17 -0.180438D-04 0.000000D+00 0.108940D-02 0.000000D+00 0.588083D-03 18 -0.835831D-01 -0.535664D-03 0.000000D+00 -0.762287D-02 -0.252969D-03 19 -0.461862D-01 0.608622D-03 -0.590390D-03 -0.254388D-03 -0.220285D-03 20 0.800347D-01 -0.363475D-03 0.542141D-04 0.512348D-03 -0.114338D-03 21 -0.835822D-01 0.568980D-03 0.356476D-04 0.151763D-02 -0.319767D-03 22 -0.461873D-01 0.607121D-03 0.588132D-03 -0.252882D-03 0.127274D-02 23 -0.800385D-01 0.365750D-03 0.582889D-04 -0.513004D-03 0.314838D-03 24 -0.835917D-01 0.572292D-03 -0.281079D-04 0.152040D-02 0.266378D-03 11 12 13 14 15 11 0.249717D+00 12 0.872004D-01 0.927942D-01 13 -0.134519D-01 0.670390D-02 0.115181D+00 14 -0.209496D-01 0.930546D-02 -0.116489D+00 0.249736D+00 15 -0.930319D-02 0.375647D-02 0.503267D-01 -0.872009D-01 0.927871D-01 16 0.365662D-03 0.572365D-03 0.608696D-03 -0.363453D-03 0.569017D-03 17 0.581891D-04 -0.280859D-04 -0.590397D-03 0.543047D-04 0.356468D-04 18 -0.513024D-03 0.152017D-02 -0.254422D-03 0.512363D-03 0.151779D-02 19 0.111668D-03 -0.319299D-03 0.127212D-02 -0.315114D-03 0.266961D-03 20 0.884441D-03 0.474097D-03 -0.315173D-03 0.163592D-02 -0.463490D-03 21 -0.475572D-03 0.150540D-02 0.267161D-03 -0.463451D-03 -0.762403D-02 22 0.314902D-03 0.266466D-03 -0.220360D-03 -0.114335D-03 -0.319721D-03 23 0.163598D-02 0.462909D-03 0.111681D-03 0.884280D-03 -0.475585D-03 24 0.463018D-03 -0.762544D-02 -0.319338D-03 0.474142D-03 0.150519D-02 16 17 18 19 20 16 0.316959D+00 17 -0.594845D-05 0.479587D-01 18 -0.100683D+00 0.100295D-04 0.927806D-01 19 -0.136870D-01 0.260329D-01 -0.114105D-01 0.115176D+00 20 -0.867770D-03 0.839893D-03 -0.114898D-02 -0.116486D+00 0.249744D+00 21 0.471274D-02 -0.104625D-01 0.375572D-02 0.503225D-01 -0.871991D-01 22 -0.136840D-01 -0.260337D-01 -0.114085D-01 0.810231D-02 0.134513D-01 23 0.874253D-03 0.839777D-03 0.115382D-02 -0.134532D-01 -0.209495D-01 24 0.470625D-02 0.104597D-01 0.375423D-02 0.670420D-02 0.930500D-02 21 22 23 24 21 0.927845D-01 22 0.670220D-02 0.115183D+00 23 -0.930326D-02 0.116483D+00 0.249708D+00 24 0.375618D-02 0.503228D-01 0.871959D-01 0.927920D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.316434D+00 2 0.503731D-02 0.355511D+00 3 0.504277D-02 0.257143D-02 0.355512D+00 4 0.504183D-02 0.257525D-02 0.257601D-02 0.355535D+00 5 0.503723D-02 -0.924587D-03 0.722259D-03 0.721978D-03 0.355516D+00 6 0.504192D-02 0.721954D-03 0.726403D-03 -0.921298D-03 0.257517D-02 7 0.504285D-02 0.722366D-03 -0.918883D-03 0.726333D-03 0.257137D-02 8 0.154056D-01 0.741698D-03 -0.565160D-02 -0.565386D-02 0.446563D-02 9 0.154028D-01 -0.564318D-02 0.773615D-03 -0.564584D-02 -0.117052D-02 10 0.154154D-01 -0.565940D-02 -0.564826D-02 0.757563D-03 -0.117592D-02 11 -0.164759D-01 0.543463D-02 0.541341D-02 0.419676D-03 -0.128126D-02 12 -0.164843D-01 0.543953D-02 0.417169D-03 0.542103D-02 -0.127896D-02 13 -0.164835D-01 0.422466D-03 0.542898D-02 0.543574D-02 0.293403D-03 14 0.154040D-01 0.446565D-02 -0.116809D-02 -0.116422D-02 0.741686D-03 15 0.154167D-01 -0.117578D-02 -0.116310D-02 0.446143D-02 -0.565949D-02 16 0.154039D-01 -0.117079D-02 0.446037D-02 -0.116600D-02 -0.564335D-02 17 -0.164844D-01 -0.127900D-02 0.288525D-03 -0.128394D-02 0.543962D-02 18 -0.164761D-01 -0.128112D-02 -0.128074D-02 0.288321D-03 0.543470D-02 19 -0.164838D-01 0.293414D-03 -0.128525D-02 -0.128403D-02 0.422331D-03 20 0.000000D+00 -0.133515D-05 -0.296622D-02 0.296482D-02 0.127340D-05 21 0.000000D+00 0.609607D-03 -0.418461D-02 0.357455D-02 0.357319D-02 22 -0.105733D-05 -0.612933D-03 -0.357665D-02 0.418279D-02 -0.357538D-02 23 0.155738D-05 0.357545D-02 0.599523D-03 -0.418522D-02 0.612896D-03 24 0.109345D-05 0.418639D-02 -0.618868D-03 -0.357549D-02 0.418481D-02 25 0.000000D+00 0.296385D-02 -0.109087D-04 -0.296725D-02 -0.296376D-02 26 0.000000D+00 -0.357330D-02 0.418733D-02 -0.598120D-03 -0.609662D-03 27 0.000000D+00 -0.296236D-02 0.296894D-02 0.116135D-04 0.296225D-02 28 0.000000D+00 -0.418490D-02 0.357690D-02 0.619852D-03 -0.418632D-02 6 7 8 9 10 6 0.355535D+00 7 0.257593D-02 0.355512D+00 8 -0.116403D-02 -0.116830D-02 0.106764D+00 9 -0.116628D-02 0.446033D-02 -0.213951D-01 0.106785D+00 10 0.446139D-02 -0.116295D-02 -0.213885D-01 -0.213955D-01 0.106769D+00 11 0.288352D-03 -0.128057D-02 -0.415925D-01 -0.416058D-01 0.147513D-01 12 -0.128396D-02 0.288552D-03 -0.415938D-01 0.147537D-01 -0.416018D-01 13 -0.128394D-02 -0.128536D-02 0.147485D-01 -0.416004D-01 -0.415925D-01 14 -0.565396D-02 -0.565169D-02 0.180952D-01 -0.742064D-02 -0.742577D-02 15 0.757705D-03 -0.564815D-02 -0.742547D-02 -0.740184D-02 0.180722D-01 16 -0.564569D-02 0.773729D-03 -0.742110D-02 0.180752D-01 -0.740144D-02 17 0.542093D-02 0.417204D-03 -0.408498D-02 0.468390D-02 -0.407330D-02 18 0.419730D-03 0.541338D-02 -0.408341D-02 -0.407469D-02 0.468720D-02 19 0.543560D-02 0.542882D-02 0.469342D-02 -0.408834D-02 -0.408497D-02 20 -0.296485D-02 0.296621D-02 0.428063D-05 -0.310608D-02 0.310618D-02 21 0.598057D-03 -0.418737D-02 0.206581D-02 -0.723027D-02 0.516716D-02 22 0.418525D-02 -0.599564D-03 -0.206208D-02 -0.517071D-02 0.722923D-02 23 -0.418281D-02 0.357659D-02 0.517290D-02 0.205931D-02 -0.723118D-02 24 -0.619907D-03 -0.357700D-02 0.723443D-02 -0.206488D-02 -0.517020D-02 25 0.296729D-02 0.108137D-04 0.310654D-02 -0.531399D-05 -0.310813D-02 26 -0.357456D-02 0.418460D-02 -0.516865D-02 0.723336D-02 -0.205862D-02 27 -0.116597D-04 -0.296898D-02 -0.310711D-02 0.310918D-02 0.236334D-05 28 0.357553D-02 0.618824D-03 -0.723501D-02 0.516874D-02 0.206443D-02 11 12 13 14 15 11 0.536997D-01 12 0.975372D-02 0.536967D-01 13 0.976166D-02 0.975939D-02 0.536913D-01 14 -0.408369D-02 -0.408495D-02 0.469360D-02 0.106764D+00 15 0.468717D-02 -0.407326D-02 -0.408497D-02 -0.213893D-01 0.106771D+00 16 -0.407429D-02 0.468389D-02 -0.408875D-02 -0.213961D-01 -0.213935D-01 17 0.295682D-03 0.312656D-02 0.294192D-03 -0.415927D-01 -0.416035D-01 18 0.312341D-02 0.295628D-03 0.293619D-03 -0.415914D-01 0.147508D-01 19 0.293474D-03 0.294182D-03 0.313467D-02 0.147486D-01 -0.415925D-01 20 -0.663908D-02 0.663445D-02 0.000000D+00 -0.411671D-05 -0.310651D-02 21 -0.585270D-02 0.506199D-02 0.787716D-03 0.516843D-02 0.205885D-02 22 -0.506285D-02 0.585123D-02 -0.784683D-03 -0.517270D-02 0.723127D-02 23 0.506224D-02 0.784538D-03 -0.584775D-02 0.206237D-02 -0.722949D-02 24 0.584862D-02 -0.787927D-03 -0.505989D-02 0.723491D-02 -0.206413D-02 25 0.663847D-02 0.131040D-05 -0.663229D-02 -0.310622D-02 0.310829D-02 26 -0.787879D-03 -0.506388D-02 0.584522D-02 -0.206573D-02 -0.516735D-02 27 -0.149757D-05 -0.663635D-02 0.663308D-02 0.310682D-02 -0.198824D-05 28 0.788353D-03 -0.584711D-02 0.506068D-02 -0.723431D-02 0.517043D-02 16 17 18 19 20 16 0.106787D+00 17 0.147532D-01 0.536971D-01 18 -0.416076D-01 0.975352D-02 0.537004D-01 19 -0.415999D-01 0.975967D-02 0.976190D-02 0.536898D-01 20 0.310641D-02 -0.663425D-02 0.663869D-02 0.000000D+00 0.143499D-01 21 -0.723337D-02 0.506383D-02 0.788136D-03 -0.584570D-02 0.379957D-02 22 -0.205924D-02 -0.784817D-03 -0.506228D-02 0.584796D-02 0.379967D-02 23 0.517082D-02 -0.585108D-02 0.506247D-02 0.784719D-03 0.379965D-02 24 -0.516896D-02 0.584700D-02 -0.788085D-03 -0.506111D-02 -0.675067D-02 25 0.516660D-05 -0.164638D-05 -0.663850D-02 0.663255D-02 -0.675056D-02 26 0.723055D-02 -0.506179D-02 0.585228D-02 -0.787694D-03 0.379952D-02 27 -0.310923D-02 0.663628D-02 0.172593D-05 -0.663352D-02 -0.675080D-02 28 0.206490D-02 0.787638D-03 -0.584869D-02 0.506014D-02 -0.675069D-02 21 22 23 24 25 21 0.151525D-01 22 0.420178D-02 0.151537D-01 23 -0.715341D-02 -0.755551D-02 0.151537D-01 24 0.419955D-02 -0.715341D-02 0.420063D-02 0.151509D-01 25 -0.675120D-02 0.379850D-02 0.379852D-02 0.379789D-02 0.143476D-01 26 -0.755484D-02 -0.715340D-02 0.420174D-02 -0.715262D-02 -0.675118D-02 27 0.379812D-02 -0.675130D-02 -0.675131D-02 0.379760D-02 -0.675181D-02 28 -0.715263D-02 0.420062D-02 -0.715342D-02 -0.755536D-02 0.379789D-02 26 27 28 26 0.151525D-01 27 0.379812D-02 0.143470D-01 28 0.419956D-02 0.379762D-02 0.151509D-01 Leave Link 716 at Mon May 26 12:43:14 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000375267 RMS 0.000084368 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00254 0.04647 0.04647 0.04820 0.04821 Eigenvalues --- 0.12696 0.12850 0.12859 0.12875 0.18494 Eigenvalues --- 0.18497 0.33044 0.35263 0.35264 0.35499 Eigenvalues --- 0.35500 0.36163 0.364401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 26.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032916 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86995 0.00038 0.00000 0.00151 0.00151 2.87146 R2 2.06828 0.00005 0.00000 0.00009 0.00009 2.06837 R3 2.06827 0.00006 0.00000 0.00012 0.00012 2.06839 R4 2.06826 0.00006 0.00000 0.00012 0.00012 2.06838 R5 2.06828 0.00005 0.00000 0.00009 0.00009 2.06837 R6 2.06827 0.00006 0.00000 0.00012 0.00012 2.06838 R7 2.06827 0.00006 0.00000 0.00012 0.00012 2.06839 A1 1.94490 -0.00006 0.00000 -0.00056 -0.00056 1.94434 A2 1.94491 -0.00005 0.00000 -0.00051 -0.00051 1.94439 A3 1.94491 -0.00006 0.00000 -0.00055 -0.00055 1.94437 A4 1.87515 0.00006 0.00000 0.00058 0.00058 1.87573 A5 1.87515 0.00006 0.00000 0.00056 0.00056 1.87572 A6 1.87515 0.00006 0.00000 0.00058 0.00058 1.87573 A7 1.94492 -0.00006 0.00000 -0.00058 -0.00058 1.94434 A8 1.94490 -0.00005 0.00000 -0.00053 -0.00053 1.94437 A9 1.94489 -0.00005 0.00000 -0.00050 -0.00050 1.94439 A10 1.87516 0.00006 0.00000 0.00056 0.00056 1.87572 A11 1.87515 0.00006 0.00000 0.00058 0.00058 1.87573 A12 1.87515 0.00006 0.00000 0.00058 0.00058 1.87573 D1 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D2 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D3 1.04716 0.00000 0.00000 0.00003 0.00003 1.04719 D4 -1.04724 0.00000 0.00000 0.00005 0.00005 -1.04719 D5 1.04717 0.00000 0.00000 0.00001 0.00001 1.04717 D6 3.14155 0.00000 0.00000 0.00005 0.00005 3.14159 D7 1.04716 0.00000 0.00000 0.00007 0.00007 1.04723 D8 3.14157 0.00000 0.00000 0.00003 0.00003 3.14159 D9 -1.04724 0.00000 0.00000 0.00006 0.00006 -1.04717 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000758 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-4.918738D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.5187 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.0945 -DE/DX = 0. ! ! R3 R(1,4) 1.0945 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.0945 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0945 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0945 -DE/DX = 0.0001 ! ! R7 R(2,8) 1.0945 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 111.4345 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 111.4349 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 111.4353 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 107.438 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 107.4384 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 107.4382 -DE/DX = 0.0001 ! ! A7 A(1,2,6) 111.4356 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 111.4343 -DE/DX = -0.0001 ! ! A9 A(1,2,8) 111.4341 -DE/DX = 0. ! ! A10 A(6,2,7) 107.4387 -DE/DX = 0.0001 ! ! A11 A(6,2,8) 107.4383 -DE/DX = 0.0001 ! ! A12 A(7,2,8) 107.4382 -DE/DX = 0.0001 ! ! D1 D(3,1,2,6) 179.998 -DE/DX = 0. ! ! D2 D(3,1,2,7) -60.0012 -DE/DX = 0. ! ! D3 D(3,1,2,8) 59.9979 -DE/DX = 0. ! ! D4 D(4,1,2,6) -60.0025 -DE/DX = 0. ! ! D5 D(4,1,2,7) 59.9983 -DE/DX = 0. ! ! D6 D(4,1,2,8) 179.9974 -DE/DX = 0. ! ! D7 D(5,1,2,6) 59.9978 -DE/DX = 0. ! ! D8 D(5,1,2,7) 179.9985 -DE/DX = 0. ! ! 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