Entering Gaussian System, Link 0=/u1/pgm/g98/g98 Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d2_g98/Gau-22181.inp -scrdir=/work1/user/g98scratch/d2_g98/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 22182. 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.7, 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, 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, C. Gonzalez, 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, 1998. ********************************************* Gaussian 98: x86-Linux-G98RevA.7 11-Apr-1999 1-Aug-2005 ********************************************* %chk=d2.chk %mem=20000000 ------------------------------- #p RHF/6-31G(d,p) Freq units=au ------------------------------- 1/10=4,20=1,30=1,38=1/1,3; 2/17=6,18=5/2; 3/5=1,6=6,7=101,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 8/6=4,11=11,23=2/1; 10/13=10/2; 11/6=2,8=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 Aug 1 18:11:46 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ---------------------------- (HF)2 RHF/6-31G(d,p) Hessian ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F F 1 r1 H 1 r2 2 a1 H 2 r3 1 a2 3 180. 0 Variables: r1 5.174 r2 1.75 r3 1.744 a1 7.3 a2 112. Leave Link 101 at Mon Aug 1 18:11:46 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 2.738 calculate D2E/DX2 analytically ! ! r2 0.9261 calculate D2E/DX2 analytically ! ! r3 0.9229 calculate D2E/DX2 analytically ! ! a1 7.3 calculate D2E/DX2 analytically ! ! a2 112. calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:11:46 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 F 2 2 F 1 2.737963( 1) 3 3 H 1 0.926060( 2) 2 7.300( 4) 4 4 H 2 0.922885( 3) 1 112.000( 5) 3 180.000( 6) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.737963 3 1 0 0.117669 0.000000 0.918554 4 1 0 -0.855684 0.000000 3.083682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.737963 0.000000 3 H 0.926060 1.823210 0.000000 4 H 3.200202 0.922885 2.373857 0.000000 Interatomic angles: F2-F1-H3= 7.3 F1-F2-H4=112. Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.036901 1.432195 0.000000 2 9 0 0.036901 -1.305768 0.000000 3 1 0 0.154570 0.513641 0.000000 4 1 0 -0.818783 -1.651487 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 714.6707576 6.7956323 6.7316230 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:11:46 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 10 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 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions 70 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2819456769 Hartrees. Leave Link 301 at Mon Aug 1 18:11:46 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 30 10 NBsUse= 40 1.00D-04 NBFU= 30 10 Leave Link 302 at Mon Aug 1 18:11:46 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 18:11:47 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") Leave Link 401 at Mon Aug 1 18:11:47 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 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 integrals in memory in canonical form, NReq= 776492. IEnd= 9868 IEndB= 9868 NGot= 20000000 MDV= 19659373 LenX= 19659373 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=-0.229786134887878D+03 DIIS: error= 2.48D-01 at cycle 1. T= 2763. Gap= 0.663 NK=0 IS= 1 IE= 40 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=7.0D-13 RMSDP=2.35D-02 MaxDP=1.91D-01 Cycle 2 Pass 1 IDiag 1: E=-0.230228645757584D+03 Delta-E= -0.442510869706 DIIS: error= 6.88D-02 at cycle 2. Coeff:-0.145D+00-0.855D+00 T= 2597. Gap= 0.869 NK=0 IS= 1 IE= 40 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=1.8D-11 RMSDP=5.49D-03 MaxDP=7.10D-02 Cycle 3 Pass 1 IDiag 1: E=-0.230302840512795D+03 Delta-E= -0.074194755210 DIIS: error= 2.56D-02 at cycle 3. Coeff: 0.236D-01-0.211D+00-0.813D+00 T= 2297. Gap= 0.796 NK=0 IS= 1 IE= 40 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=1.2D-12 RMSDP=1.80D-03 MaxDP=2.20D-02 Cycle 4 Pass 1 IDiag 1: E=-0.230312981407786D+03 Delta-E= -0.010140894991 DIIS: error= 3.72D-03 at cycle 4. Coeff:-0.670D-02 0.106D+00 0.359D+00-0.146D+01 T= 1548. Gap= 0.780 NK=0 IS= 1 IE= 40 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=7.48D-04 MaxDP=7.26D-03 Cycle 5 Pass 1 IDiag 1: E=-0.230313758937429D+03 Delta-E= -0.000777529643 DIIS: error= 6.85D-04 at cycle 5. Coeff:-0.844D-04-0.785D-02-0.102D-01 0.173D+00-0.115D+01 RMSDP=1.09D-04 MaxDP=1.29D-03 Cycle 6 Pass 1 IDiag 1: E=-0.230313773774470D+03 Delta-E= -0.000014837040 DIIS: error= 2.27D-04 at cycle 6. Coeff: 0.354D-03-0.820D-02-0.217D-01 0.129D+00-0.322D+00-0.777D+00 RMSDP=1.77D-05 MaxDP=2.42D-04 Cycle 7 Pass 1 IDiag 1: E=-0.230313774522699D+03 Delta-E= -0.000000748230 DIIS: error= 3.85D-05 at cycle 7. Coeff: 0.406D-04-0.487D-03-0.142D-02 0.552D-02 0.107D-01-0.693D-01 Coeff:-0.945D+00 RMSDP=2.64D-06 MaxDP=4.23D-05 Cycle 8 Pass 1 IDiag 1: E=-0.230313774535829D+03 Delta-E= -0.000000013130 DIIS: error= 6.72D-06 at cycle 8. Coeff:-0.149D-04 0.269D-03 0.659D-03-0.381D-02 0.422D-02 0.360D-01 Coeff: 0.222D+00-0.126D+01 RMSDP=8.49D-07 MaxDP=9.48D-06 Cycle 9 Pass 1 IDiag 1: E=-0.230313774536664D+03 Delta-E= -0.000000000835 DIIS: error= 9.84D-07 at cycle 9. Coeff: 0.143D-05-0.250D-04-0.625D-04 0.415D-03-0.588D-03-0.444D-02 Coeff:-0.256D-01 0.257D+00-0.123D+01 RMSDP=1.32D-07 MaxDP=1.71D-06 Cycle 10 Pass 1 IDiag 1: E=-0.230313774536682D+03 Delta-E= -0.000000000018 DIIS: error= 1.20D-07 at cycle 10. Coeff:-0.853D-07 0.595D-06 0.325D-05-0.189D-04 0.340D-04 0.289D-03 Coeff: 0.150D-02-0.272D-01 0.218D+00-0.119D+01 RMSDP=1.58D-08 MaxDP=2.11D-07 Cycle 11 Pass 1 IDiag 1: E=-0.230313774536682D+03 Delta-E= 0.000000000000 DIIS: error= 1.40D-08 at cycle 11. Coeff:-0.499D-08 0.389D-06 0.359D-06-0.355D-05 0.765D-05-0.993D-05 Coeff:-0.719D-04 0.434D-02-0.486D-01 0.406D+00-0.136D+01 RMSDP=4.44D-09 MaxDP=5.62D-08 SCF Done: E(RHF) = -200.031828860 A.U. after 11 cycles Convg = 0.4441D-08 -V/T = 2.0020 S**2 = 0.0000 KE= 1.996249693376D+02 PE=-5.405954307393D+02 EE= 1.106566868651D+02 Leave Link 502 at Mon Aug 1 18:11:47 2005, MaxMem= 20000000 cpu: 0.2 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 40 NOA= 10 NOB= 10 NVA= 30 NVB= 30 Leave Link 801 at Mon Aug 1 18:11:47 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. 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. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 20000000 Using IRadAn= 2. Store integrals in memory, NReq= 776796. 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 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Leave Link 1002 at Mon Aug 1 18:11:48 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l1101.exe) Using compressed storage. Will process 4 atoms per pass. Leave Link 1101 at Mon Aug 1 18:11:48 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l1102.exe) Use density number 0. Leave Link 1102 at Mon Aug 1 18:11:49 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l1110.exe) Forming Gx(P) for the SCF density. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 20000000. G2DrvN: will do 4 atoms at a time, making 1 passes doing MaxLOS=2. 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. FoFDir used for L=0 through L=2. Leave Link 1110 at Mon Aug 1 18:11:49 2005, MaxMem= 20000000 cpu: 0.7 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. 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= 20000000 Using IRadAn= 2. Store integrals in memory, NReq= 776832. 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 15 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 12 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 78 with in-core refinement. Leave Link 1002 at Mon Aug 1 18:11:50 2005, MaxMem= 20000000 cpu: 0.9 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -26.33248 -26.24696 -1.63098 -1.54875 -0.79852 Alpha occ. eigenvalues -- -0.72761 -0.67915 -0.66563 -0.59929 -0.59917 Alpha virt. eigenvalues -- 0.17947 0.33649 0.99210 1.04340 1.28503 Alpha virt. eigenvalues -- 1.38813 1.43069 1.50565 1.51940 1.56707 Alpha virt. eigenvalues -- 1.65554 1.82744 1.84256 1.91932 1.92573 Alpha virt. eigenvalues -- 2.03330 2.10372 2.12810 2.18086 2.18089 Alpha virt. eigenvalues -- 2.79220 2.95181 2.98949 3.05603 3.07005 Alpha virt. eigenvalues -- 3.12192 3.95568 4.11779 4.12387 4.57990 Condensed to atoms (all electrons): 1 2 3 4 1 F 9.165079 -0.005067 0.276394 0.000543 2 F -0.005067 9.079854 0.029174 0.279151 3 H 0.276394 0.029174 0.293401 -0.002312 4 H 0.000543 0.279151 -0.002312 0.305900 Total atomic charges: 1 1 F -0.436949 2 F -0.383112 3 H 0.403343 4 H 0.416718 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F -0.033606 2 F 0.033606 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 157.0452 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.65560678 Y= -3.19280533 Z= 0.00000000 Tot= 3.59653162 Quadrupole moment (Debye-Ang): XX= -8.68792560 YY= -11.58603862 ZZ= -10.76066138 XY= 3.33939102 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= -1.91303761 YYY= -11.66952273 ZZZ= 0.00000000 XYY= -6.07808056 XXY= -3.56670402 XXZ= 0.00000000 XZZ= -0.13955832 YZZ= -0.32624690 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -5.45480673 YYYY= -116.62481507 ZZZZ= -5.76001762 XXXY= 1.04541427 XXXZ= 0.00000000 YYYX= 7.76492547 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -16.56053527 XXZZ= -2.11157256 YYZZ= -21.72715051 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= -0.51074484 N-N= 3.028194567692D+01 E-N=-5.405954307766D+02 KE= 1.996249693376D+02 Symmetry A' KE= 1.869659158938D+02 Symmetry A" KE= 1.265905344380D+01 Exact polarizability: 5.792 0.739 7.660 0.000 0.000 3.912 Approx polarizability: 5.128 0.479 6.057 0.000 0.000 3.549 Leave Link 601 at Mon Aug 1 18:11:51 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Aug 1 18:11:51 2005, MaxMem= 20000000 cpu: 0.7 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 1 18:11:51 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Aug 1 18:11:53 2005, MaxMem= 20000000 cpu: 1.8 (Enter /u1/pgm/g98/l716.exe) Dipole =-6.51360719D-01-1.25613642D+00 3.72813514D-35 Polarizability= 5.79220527D+00 7.38720337D-01 7.65960878D+00 -8.29457835D-35-3.42373531D-34 3.91226679D+00 HyperPolar =-1.01400851D+01-5.22122817D+00-1.60202988D-01 -1.67860472D+00 9.88162845D-34 2.53956298D-34 7.16032689D-34-1.57312960D-01-3.54399518D-01 3.80180350D-34 Full mass-weighted force constant matrix: Low frequencies --- -0.0008 -0.0002 0.0015 38.9151 60.8114 187.4601 Low frequencies --- 617.7801 657.2571 786.5389 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 -- 187.4472 656.8202 784.4643 Red. masses -- 9.2372 1.0829 1.0405 Frc consts -- 0.1912 0.2753 0.3773 IR Inten -- 0.5853 187.7454 242.3483 Raman Activ -- 0.0015 3.7719 1.5419 Depolar -- 0.6649 0.7493 0.7500 Atom AN X Y Z X Y Z X Y Z 1 9 0.01 0.48 0.00 0.03 -0.00 0.00 0.00 0.00 0.03 2 9 -0.01 -0.48 0.00 -0.03 0.05 0.00 0.00 0.00 0.03 3 1 -0.05 0.47 0.00 -0.45 -0.06 0.00 0.00 0.00 -0.99 4 1 0.03 -0.57 0.00 0.33 -0.82 0.00 0.00 0.00 -0.14 4 5 6 A' A' A' Frequencies -- 861.1916 4060.8455 4143.9919 Red. masses -- 1.0449 1.0580 1.0579 Frc consts -- 0.4566 10.2791 10.7039 IR Inten -- 211.5518 465.4891 162.5432 Raman Activ -- 0.4514 42.0708 27.3685 Depolar -- 0.6035 0.2617 0.4225 Atom AN X Y Z X Y Z X Y Z 1 9 0.02 0.01 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 2 9 0.03 -0.02 0.00 0.01 0.00 0.00 0.05 0.02 0.00 3 1 -0.89 -0.11 0.00 0.13 -0.97 0.00 -0.02 0.19 0.00 4 1 -0.15 0.41 0.00 -0.18 -0.08 0.00 -0.91 -0.37 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 40.01246 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2.52528 265.57369 268.09897 X 0.02048 0.99979 0.00000 Y 0.99979 -0.02048 0.00000 Z 0.00000 0.00000 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 34.29859 0.32614 0.32307 ROTATIONAL CONSTANTS (GHZ) 714.67076 6.79563 6.73162 Zero-point vibrational energy 63968.9 (Joules/Mol) 15.28893 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 1 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 269.69 945.01 1128.66 1239.06 5842.62 (KELVIN) 5962.25 Zero-point correction= 0.024364 (Hartree/Particle) Thermal correction to Energy= 0.028054 Thermal correction to Enthalpy= 0.028999 Thermal correction to Gibbs Free Energy= 0.000581 Sum of electronic and zero-point Energies= -200.007464 Sum of electronic and thermal Energies= -200.003774 Sum of electronic and thermal Enthalpies= -200.002830 Sum of electronic and thermal Free Energies= -200.031248 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 17.604 9.965 59.811 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 36.988 ROTATIONAL 0.889 2.981 19.825 VIBRATIONAL 15.827 4.003 2.998 VIBRATION 1 0.632 1.857 2.253 Q LOG10(Q) LN(Q) TOTAL BOT 0.540698D+00 -0.267045 -0.614895 TOTAL V=0 0.870467D+11 10.939752 25.189711 VIB (BOT) 0.113229D-10 -10.946043 -25.204195 VIB (BOT) 1 0.106871D+01 0.028858 0.066449 VIB (V=0) 0.182287D+01 0.260755 0.600411 VIB (V=0) 1 0.167989D+01 0.225280 0.518727 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.994840D+07 6.997753 16.112922 ROTATIONAL 0.480003D+04 3.681244 8.476377 (HF)2 RHF/6-31G(d,p) Hessian IR Spectrum 4 4 1 0 8 7 6 1 4 6 6 8 5 8 4 1 1 4 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 X X X X X X X X X X X X X X X X X X X X X X (HF)2 RHF/6-31G(d,p) Hessian Raman Spectrum 4 4 1 0 8 7 6 1 4 6 6 8 5 8 4 1 1 4 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 X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.002939466 0.000000000 0.025654360 2 9 -0.022410469 0.000000000 0.009663311 3 1 -0.002907415 0.000000000 -0.025933525 4 1 0.022378418 0.000000000 -0.009384147 ------------------------------------------------------------------- Cartesian Forces: Max 0.025933525 RMS 0.014526562 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 2 F 1 0.000279( 1) 3 H 1 -0.026093( 2) 2 0.000720( 4) 4 H 2 -0.024264( 3) 1 -0.000554( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026092748 RMS 0.014551573 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.270968D-01 2 0.000000D+00 0.179630D-01 3 0.739398D-01 0.000000D+00 0.596083D+00 4 0.328590D-02 0.000000D+00 0.264561D-02 0.537550D+00 5 0.000000D+00 0.267449D-02 0.000000D+00 0.000000D+00 0.156789D-01 6 0.120975D-02 0.000000D+00 -0.112863D-01 -0.205152D+00 0.000000D+00 7 -0.295593D-01 0.000000D+00 -0.742577D-01 -0.575605D-02 0.000000D+00 8 0.000000D+00 -0.197407D-01 0.000000D+00 0.000000D+00 -0.395089D-02 9 -0.733780D-01 0.000000D+00 -0.585708D+00 -0.525662D-02 0.000000D+00 10 -0.823368D-03 0.000000D+00 -0.232777D-02 -0.535080D+00 0.000000D+00 11 0.000000D+00 -0.896805D-03 0.000000D+00 0.000000D+00 -0.144025D-01 12 -0.177156D-02 0.000000D+00 0.911261D-03 0.207763D+00 0.000000D+00 6 7 8 9 10 6 0.116953D+00 7 -0.432379D-02 0.346397D-01 8 0.000000D+00 0.000000D+00 0.224082D-01 9 -0.205723D-02 0.736213D-01 0.000000D+00 0.588863D+00 10 0.208266D+00 0.675634D-03 0.000000D+00 0.501335D-02 0.535228D+00 11 0.000000D+00 0.000000D+00 0.128344D-02 0.000000D+00 0.000000D+00 12 -0.103610D+00 0.496017D-02 0.000000D+00 -0.109806D-02 -0.210951D+00 11 12 11 0.140159D-01 12 0.000000D+00 0.103796D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.135303D-01 2 -0.304885D-02 0.598473D+00 3 0.256001D-02 -0.486213D-02 0.621224D+00 4 0.180626D-02 0.202571D-02 0.326304D-02 0.309928D-01 5 -0.145248D-02 0.256280D-02 0.362589D-02 0.143551D-01 0.118227D-01 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 6 0.461486D-03 Leave Link 716 at Mon Aug 1 18:11:53 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: r1 r2 r3 a1 a2 r1 0.01353 r2 -0.00305 0.59847 r3 0.00256 -0.00486 0.62122 a1 0.00181 0.00203 0.00326 0.03099 a2 -0.00145 0.00256 0.00363 0.01436 0.01182 Eigenvalues --- 0.00368 0.01393 0.03865 0.59752 0.62226 Angle between quadratic step and forces= 70.35 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 5.17400 0.00028 0.00000 -0.01075 -0.01075 5.16325 r2 1.75000 -0.02609 0.00000 -0.04368 -0.04368 1.70632 r3 1.74400 -0.02426 0.00000 -0.03902 -0.03902 1.70498 a1 0.12741 0.00072 0.00000 0.09874 0.09874 0.22615 a2 1.95477 -0.00055 0.00000 -0.14664 -0.14664 1.80812 Item Value Threshold Converged? Maximum Force 0.026093 0.000450 NO RMS Force 0.015940 0.000300 NO Maximum Displacement 0.146644 0.001800 NO RMS Displacement 0.083426 0.001200 NO Predicted change in Energy=-1.117881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:11:53 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\Freq\RHF\6-31G(d,p)\F2H2\USER\01-Aug-2005\1\\#P RHF/ 6-31G(D,P) FREQ UNITS=AU\\(HF)2 RHF/6-31G(d,p) Hessian\\0,1\F\F,1,r1\H ,1,r2,2,a1\H,2,r3,1,a2,3,180.,0\\r1=2.73796309\r2=0.92606019\r3=0.9228 8512\a1=7.3\a2=112.\\Version=x86-Linux-G98RevA.7\State=1-A'\HF=-200.03 18289\RMSD=4.441e-09\RMSF=1.453e-02\Dipole=-0.6513607,0.,1.2561364\Dip oleDeriv=-0.46418,0.,0.0015469,0.,-0.4660162,0.,0.0179047,0.,-0.532592 7,-0.3884258,0.,0.0370929,0.,-0.4185991,0.,0.0151701,0.,-0.5913895,0.4 189348,0.,-0.020469,0.,0.4235522,0.,-0.03534,0.,0.6614376,0.4336709,0. ,-0.0181708,0.,0.4610631,0.,0.0022652,0.,0.4625446\Polar=5.7922053,0., 3.9122668,-0.7387203,0.,7.6596088\PolarDeriv=-0.21198,0.,0.0003449,-1. 2645087,0.,-0.3874398,0.,-0.1171016,0.,0.,-1.229665,0.,-0.0176107,0.,- 0.0332009,-0.3096979,0.,-6.2322849,4.3733399,0.,0.0564806,-1.4395975,0 .,1.1588588,0.,1.0809451,0.,0.,-0.2169348,0.,-0.7701306,0.,-0.0491832, 1.6397371,0.,-1.2790188,0.3047737,0.,-0.0002697,0.9547405,0.,0.1610145 ,0.,0.1747311,0.,0.,0.8701037,0.,-0.06396,0.,0.051871,0.2091964,0.,6.2 577056,-4.4661337,0.,-0.0565557,1.7493656,0.,-0.9324335,0.,-1.1385745, 0.,0.,0.5764961,0.,0.8517012,0.,0.0305131,-1.5392356,0.,1.2535981\Hype rPolar=-10.1400851,0.,-0.157313,0.,5.2212282,0.,0.3543995,-0.160203,0. ,1.6786047\PG=CS [SG(F2H2)]\NImag=0\\0.02709679,0.,0.01796302,0.073939 84,0.,0.59608298,0.00328590,0.,0.00264561,0.53755022,0.,0.00267449,0., 0.,0.01567892,0.00120975,0.,-0.01128630,-0.20515163,0.,0.11695306,-0.0 2955933,0.,-0.07425768,-0.00575605,0.,-0.00432379,0.03463974,0.,-0.019 74071,0.,0.,-0.00395089,0.,0.,0.02240816,-0.07337803,0.,-0.58570794,-0 .00525662,0.,-0.00205723,0.07362130,0.,0.58886323,-0.00082337,0.,-0.00 232777,-0.53508007,0.,0.20826566,0.00067563,0.,0.00501335,0.53522781,0 .,-0.00089681,0.,0.,-0.01440253,0.,0.,0.00128344,0.,0.,0.01401589,-0.0 0177156,0.,0.00091126,0.20776265,0.,-0.10360952,0.00496017,0.,-0.00109 806,-0.21095125,0.,0.10379632\\-0.00293947,0.,-0.02565436,0.02241047,0 .,-0.00966331,0.00290741,0.,0.02593352,-0.02237842,0.,0.00938415\\\@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d2_g98/Gau-22181.inp -scrdir=/work1/user/g98scratch/d2_g98/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 22185. 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.7, 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, 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, C. Gonzalez, 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, 1998. ********************************************* Gaussian 98: x86-Linux-G98RevA.7 11-Apr-1999 1-Aug-2005 ********************************************* %chk=d2.chk %mem=20000000 ---------------------------------------- #p MP2/6-31+G(d,p) Opt=(ReadFC) units=au ---------------------------------------- 1/10=3,18=20,20=1,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=1,6=6,7=111,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,10=1,23=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=111,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; Leave Link 1 at Mon Aug 1 18:11:53 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------------- (HF)2 MP2/6-31+G(d,p) Opt ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F F 1 r1 H 1 r2 2 a1 H 2 r3 1 a2 3 180. 0 Variables: r1 5.174 r2 1.75 r3 1.744 a1 7.3 a2 112. Leave Link 101 at Mon Aug 1 18:11:53 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No redundant coordinates on chk file, so ReadFC converted to ReadCartesianFC. Cartesian force constants read from checkpoint file: d2.chk ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,3) 0.9261 D2E/DX2 = 0.6055 ! ! R2 R(2,3) 1.8232 D2E/DX2 = 0.0135 ! ! R3 R(2,4) 0.9229 D2E/DX2 = 0.6212 ! ! A1 A(3,2,4) 115.7004 D2E/DX2 = 0.0118 ! ! A2 L(1,3,2,4,-1) 168.9996 D2E/DX2 = 0.0089 ! ! A3 L(1,3,2,4,-2) 180. D2E/DX2 = 0.003 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:11:53 2005, MaxMem= 20000000 cpu: 0.1 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.737963 3 1 0 0.117669 0.000000 0.918554 4 1 0 -0.855684 0.000000 3.083682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.737963 0.000000 3 H 0.926060 1.823210 0.000000 4 H 3.200202 0.922885 2.373857 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.036901 1.432195 0.000000 2 9 0 0.036901 -1.305768 0.000000 3 1 0 0.154570 0.513641 0.000000 4 1 0 -0.818783 -1.651487 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 714.6707576 6.7956323 6.7316230 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:11:53 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 12 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 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions 78 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2819456769 Hartrees. Leave Link 301 at Mon Aug 1 18:11:54 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 36 12 NBsUse= 48 1.00D-04 NBFU= 36 12 Leave Link 302 at Mon Aug 1 18:11:54 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 18:11:54 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Leave Link 401 at Mon Aug 1 18:11:55 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 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 integrals in memory in canonical form, NReq= 1134318. IEnd= 12228 IEndB= 12228 NGot= 20000000 MDV= 19302259 LenX= 19302259 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=-0.229808862602240D+03 DIIS: error= 2.42D-01 at cycle 1. T= 2750. Gap= 0.642 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.51D-02 MaxDP=1.62D-01 Cycle 2 Pass 1 IDiag 1: E=-0.230251855356961D+03 Delta-E= -0.442992754722 DIIS: error= 6.80D-02 at cycle 2. Coeff:-0.141D+00-0.859D+00 T= 2585. Gap= 0.858 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.69D-03 MaxDP=7.12D-02 Cycle 3 Pass 1 IDiag 1: E=-0.230322759517498D+03 Delta-E= -0.070904160537 DIIS: error= 2.69D-02 at cycle 3. Coeff: 0.238D-01-0.224D+00-0.800D+00 T= 2289. Gap= 0.788 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.44D-03 MaxDP=2.30D-02 Cycle 4 Pass 1 IDiag 1: E=-0.230335241788664D+03 Delta-E= -0.012482271166 DIIS: error= 5.50D-03 at cycle 4. Coeff:-0.709D-02 0.134D+00 0.339D+00-0.147D+01 T= 1562. Gap= 0.780 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=7.51D-04 MaxDP=9.84D-03 Cycle 5 Pass 1 IDiag 1: E=-0.230336417277826D+03 Delta-E= -0.001175489162 DIIS: error= 5.84D-04 at cycle 5. Coeff: 0.457D-03-0.229D-01-0.349D-01 0.304D+00-0.125D+01 RMSDP=9.63D-05 MaxDP=1.40D-03 Cycle 6 Pass 1 IDiag 1: E=-0.230336439639901D+03 Delta-E= -0.000022362075 DIIS: error= 9.14D-05 at cycle 6. Coeff: 0.186D-03-0.336D-02-0.608D-02 0.324D-01 0.739D-02-0.103D+01 RMSDP=1.08D-05 MaxDP=1.13D-04 Cycle 7 Pass 1 IDiag 1: E=-0.230336439913173D+03 Delta-E= -0.000000273272 DIIS: error= 1.81D-05 at cycle 7. Coeff:-0.204D-04 0.539D-03 0.791D-03-0.630D-02 0.948D-02 0.169D+00 Coeff:-0.117D+01 RMSDP=2.76D-06 MaxDP=3.43D-05 Cycle 8 Pass 1 IDiag 1: E=-0.230336439924095D+03 Delta-E= -0.000000010922 DIIS: error= 8.74D-06 at cycle 8. Coeff:-0.164D-04 0.359D-03 0.564D-03-0.370D-02 0.186D-02 0.113D+00 Coeff:-0.334D+00-0.778D+00 RMSDP=5.29D-07 MaxDP=8.09D-06 Cycle 9 Pass 1 IDiag 1: E=-0.230336439925030D+03 Delta-E= -0.000000000934 DIIS: error= 1.46D-06 at cycle 9. Coeff: 0.230D-05-0.470D-04-0.815D-04 0.608D-03-0.622D-03-0.199D-01 Coeff: 0.119D+00 0.233D-01-0.112D+01 RMSDP=1.94D-07 MaxDP=2.23D-06 Cycle 10 Pass 1 IDiag 1: E=-0.230336439925093D+03 Delta-E= -0.000000000063 DIIS: error= 2.85D-07 at cycle 10. Coeff:-0.287D-06 0.416D-05 0.958D-05-0.694D-04 0.743D-04 0.279D-02 Coeff:-0.220D-01 0.994D-02 0.268D+00-0.126D+01 RMSDP=2.77D-08 MaxDP=4.73D-07 Cycle 11 Pass 1 IDiag 1: E=-0.230336439925095D+03 Delta-E= -0.000000000002 DIIS: error= 5.83D-08 at cycle 11. Coeff:-0.227D-07 0.892D-06 0.921D-06-0.793D-05 0.225D-04-0.876D-04 Coeff: 0.158D-02-0.307D-02-0.321D-01 0.362D+00-0.133D+01 RMSDP=6.96D-09 MaxDP=1.13D-07 SCF Done: E(RHF) = -200.054494248 A.U. after 11 cycles Convg = 0.6957D-08 -V/T = 2.0033 S**2 = 0.0000 KE= 1.994002385138D+02 PE=-5.398885567694D+02 EE= 1.101518783305D+02 Leave Link 502 at Mon Aug 1 18:11:55 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 46 NOA= 8 NOB= 8 NVA= 38 NVB= 38 Leave Link 801 at Mon Aug 1 18:11:55 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 2 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 333 MDisk= 8 MDiskD= 8 W3Min= 23040 MinDsk= 93128 NBas6D= 48 NBas2D= 1248 NTT= 1176 LenExt= 17993220 MDV= 19993220 MDiskM= 5206 NBas2p= 1244 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 JobTyp=1 Pass 1: I= 3 to 10. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1218461212D-01 E2= -0.5225017048D-01 alpha-beta T2 = 0.6426608465D-01 E2= -0.2803746926D+00 beta-beta T2 = 0.1218461212D-01 E2= -0.5225017048D-01 The integrals were generated 1 times. ANorm= 0.1043376878D+01 E2 = -0.3848750336D+00 EUMP2 = -0.20043936928176D+03 Leave Link 906 at Mon Aug 1 18:11:57 2005, MaxMem= 20000000 cpu: 1.4 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 20000000 Using IRadAn= 2. Store integrals in memory, NReq= 1132326. 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 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Mon Aug 1 18:11:57 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -26.36100 -26.28730 -1.65257 -1.57852 -0.82053 Alpha occ. eigenvalues -- -0.75391 -0.69769 -0.68900 -0.62593 -0.62582 Alpha virt. eigenvalues -- 0.15162 0.23118 0.26734 0.26941 0.32061 Alpha virt. eigenvalues -- 0.32803 0.36073 0.38413 0.44913 0.49626 Alpha virt. eigenvalues -- 1.14472 1.36408 1.72190 1.72747 1.74823 Alpha virt. eigenvalues -- 1.77647 1.78216 1.81688 1.84851 1.85909 Alpha virt. eigenvalues -- 1.91976 1.92896 1.95387 2.02274 2.09255 Alpha virt. eigenvalues -- 2.15638 2.15643 2.23856 2.85058 2.93982 Alpha virt. eigenvalues -- 2.97754 3.04305 3.05389 3.11614 3.96352 Alpha virt. eigenvalues -- 4.21404 4.94367 4.98509 Condensed to atoms (all electrons): 1 2 3 4 1 F 9.233294 -0.005696 0.243893 0.000255 2 F -0.005696 9.187484 0.005091 0.253856 3 H 0.243893 0.005091 0.286744 -0.001571 4 H 0.000255 0.253856 -0.001571 0.300819 Total atomic charges: 1 1 F -0.471747 2 F -0.440736 3 H 0.465842 4 H 0.446641 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F -0.005905 2 F 0.005905 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 158.4676 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.70510029 Y= -3.22814420 Z= 0.00000000 Tot= 3.65079196 Quadrupole moment (Debye-Ang): XX= -9.21479728 YY= -12.31148260 ZZ= -11.42154912 XY= 3.50029771 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= -2.04786108 YYY= -12.09955240 ZZZ= 0.00000000 XYY= -6.44428643 XXY= -3.89027057 XXZ= 0.00000000 XZZ= -0.18080295 YZZ= -0.48135838 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -6.79057192 YYYY= -124.58061630 ZZZZ= -7.47001170 XXXY= 1.26534454 XXXZ= 0.00000000 YYYX= 8.41654460 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -18.06677058 XXZZ= -2.62159099 YYZZ= -23.54930805 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= -0.44382961 N-N= 3.028194567692D+01 E-N=-5.398885568374D+02 KE= 1.994002385138D+02 Symmetry A' KE= 1.868936734717D+02 Symmetry A" KE= 1.250656504210D+01 Leave Link 601 at Mon Aug 1 18:11:57 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Mon Aug 1 18:11:58 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 1 18:11:58 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. 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. Leave Link 703 at Mon Aug 1 18:11:59 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.45431822D-01-1.23240057D+00 5.74980369D-34 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.001063444 0.000000000 -0.007442520 2 9 0.006951324 0.000000000 -0.002647009 3 1 0.001404601 0.000000000 0.006645511 4 1 -0.007292481 0.000000000 0.003444019 ------------------------------------------------------------------- Cartesian Forces: Max 0.007442520 RMS 0.004311099 Leave Link 716 at Mon Aug 1 18:11:59 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008051622 RMS 0.004522000 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.60553 R2 0.01038 0.01349 R3 -0.00249 0.00264 0.62122 A1 0.00048 -0.00112 0.00363 0.01182 A2 0.00062 0.00106 -0.00038 -0.00590 0.00885 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00295 Eigenvalues --- 0.00295 0.00425 0.01266 0.01704 0.60534 Eigenvalues --- 0.62163 RFO step: Lambda=-2.87525338D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06453582 RMS(Int)= 0.00183970 Iteration 2 RMS(Cart)= 0.00138394 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.75000 0.00752 0.00000 0.01147 0.01147 1.76147 R2 3.44537 0.00082 0.00000 0.05291 0.05291 3.49828 R3 1.74400 0.00805 0.00000 0.01233 0.01233 1.75633 A1 2.01935 0.00080 0.00000 0.07861 0.07861 2.09796 A2 2.94960 -0.00019 0.00000 0.02342 0.02342 2.97302 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008052 0.000450 NO RMS Force 0.004522 0.000300 NO Maximum Displacement 0.118709 0.001800 NO RMS Displacement 0.064349 0.001200 NO Predicted change in Energy=-1.423520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:11:59 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.060624 0.000000 -1.468293 2 9 0 0.016760 0.000000 1.305897 3 1 0 0.150315 0.000000 -0.540491 4 1 0 -0.818110 0.000000 1.714305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.774537 0.000000 3 H 0.932128 1.851212 0.000000 4 H 3.301683 0.929411 2.453966 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.036198 1.454660 0.000000 2 9 0 0.036198 -1.319877 0.000000 3 1 0 0.140545 0.528391 0.000000 4 1 0 -0.792110 -1.741433 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 767.8726948 6.5957530 6.5395804 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:11:59 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 12 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 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions 78 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9133349712 Hartrees. Leave Link 301 at Mon Aug 1 18:11:59 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 36 12 NBsUse= 48 1.00D-04 NBFU= 36 12 Leave Link 302 at Mon Aug 1 18:11:59 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 18:12:00 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Leave Link 401 at Mon Aug 1 18:12:00 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 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 integrals in memory in canonical form, NReq= 1134318. IEnd= 12228 IEndB= 12228 NGot= 20000000 MDV= 19302259 LenX= 19302259 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=-0.229966271514015D+03 DIIS: error= 5.34D-03 at cycle 1. T= 460. Gap= 0.774 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.79D-04 MaxDP=1.11D-02 Cycle 2 Pass 1 IDiag 1: E=-0.229967226014633D+03 Delta-E= -0.000954500618 DIIS: error= 1.45D-03 at cycle 2. Coeff: 0.205D+00-0.120D+01 T= 293. Gap= 0.775 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 10.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.02D-04 MaxDP=2.85D-03 Cycle 3 Pass 1 IDiag 1: E=-0.229967313093059D+03 Delta-E= -0.000087078426 DIIS: error= 4.89D-04 at cycle 3. Coeff: 0.275D-01-0.451D-01-0.982D+00 RMSDP=6.32D-05 MaxDP=1.17D-03 Cycle 4 Pass 1 IDiag 1: E=-0.229967320765660D+03 Delta-E= -0.000007672601 DIIS: error= 2.71D-04 at cycle 4. Coeff:-0.383D-01 0.253D+00-0.176D+00-0.104D+01 RMSDP=3.92D-05 MaxDP=7.23D-04 Cycle 5 Pass 1 IDiag 1: E=-0.229967322695872D+03 Delta-E= -0.000001930212 DIIS: error= 4.56D-05 at cycle 5. Coeff: 0.114D-01-0.823D-01 0.115D+00 0.341D+00-0.139D+01 RMSDP=7.70D-06 MaxDP=1.26D-04 Cycle 6 Pass 1 IDiag 1: E=-0.229967322783484D+03 Delta-E= -0.000000087612 DIIS: error= 6.90D-06 at cycle 6. Coeff: 0.106D-02-0.673D-02 0.357D-02 0.280D-01 0.401D-01-0.107D+01 RMSDP=8.29D-07 MaxDP=1.22D-05 Cycle 7 Pass 1 IDiag 1: E=-0.229967322784696D+03 Delta-E= -0.000000001212 DIIS: error= 1.75D-06 at cycle 7. Coeff:-0.285D-03 0.221D-02-0.407D-02-0.928D-02 0.623D-01-0.182D+00 Coeff:-0.869D+00 RMSDP=1.89D-07 MaxDP=2.49D-06 Cycle 8 Pass 1 IDiag 1: E=-0.229967322784751D+03 Delta-E= -0.000000000055 DIIS: error= 5.93D-07 at cycle 8. Coeff:-0.181D-03 0.121D-02-0.120D-02-0.520D-02 0.613D-02 0.994D-01 Coeff:-0.155D+00-0.945D+00 RMSDP=6.94D-08 MaxDP=1.11D-06 Cycle 9 Pass 1 IDiag 1: E=-0.229967322784757D+03 Delta-E= -0.000000000007 DIIS: error= 9.02D-08 at cycle 9. Coeff: 0.691D-04-0.471D-03 0.514D-03 0.200D-02-0.350D-02-0.323D-01 Coeff: 0.769D-01 0.349D+00-0.139D+01 RMSDP=1.69D-08 MaxDP=2.74D-07 Cycle 10 Pass 1 IDiag 1: E=-0.229967322784758D+03 Delta-E= 0.000000000000 DIIS: error= 1.52D-08 at cycle 10. Coeff:-0.126D-04 0.864D-04-0.964D-04-0.364D-03 0.763D-03 0.514D-02 Coeff:-0.151D-01-0.582D-01 0.358D+00-0.129D+01 RMSDP=2.76D-09 MaxDP=3.41D-08 SCF Done: E(RHF) = -200.053987814 A.U. after 10 cycles Convg = 0.2763D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993703797287D+02 PE=-5.391594861908D+02 EE= 1.098217836773D+02 Leave Link 502 at Mon Aug 1 18:12:00 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 46 NOA= 8 NOB= 8 NVA= 38 NVB= 38 Leave Link 801 at Mon Aug 1 18:12:00 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 2 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 335 MDisk= 8 MDiskD= 8 W3Min= 23040 MinDsk= 93128 NBas6D= 48 NBas2D= 1248 NTT= 1176 LenExt= 17993220 MDV= 19993220 MDiskM= 5206 NBas2p= 1236 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 JobTyp=1 Pass 1: I= 3 to 10. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1223494590D-01 E2= -0.5232095622D-01 alpha-beta T2 = 0.6461467604D-01 E2= -0.2808774537D+00 beta-beta T2 = 0.1223494590D-01 E2= -0.5232095622D-01 The integrals were generated 1 times. ANorm= 0.1043592146D+01 E2 = -0.3855193661D+00 EUMP2 = -0.20043950717969D+03 Leave Link 906 at Mon Aug 1 18:12:02 2005, MaxMem= 20000000 cpu: 1.5 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 20000000 Using IRadAn= 2. Store integrals in memory, NReq= 1132326. 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 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 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. Inv2: IOpt= 1 Iter= 1 AM= 1.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Mon Aug 1 18:12:02 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Mon Aug 1 18:12:03 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 1 18:12:03 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. 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. Leave Link 703 at Mon Aug 1 18:12:03 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.32626697D-01-1.29850737D+00-1.66646923D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000050085 0.000000000 0.000149828 2 9 0.000108181 0.000000000 0.000081038 3 1 0.000061201 0.000000000 -0.000229333 4 1 -0.000119296 0.000000000 -0.000001533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229333 RMS 0.000097383 Leave Link 716 at Mon Aug 1 18:12:03 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000144314 RMS 0.000100272 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 9.69D-01 RLast= 9.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.60708 R2 0.00844 0.01309 R3 -0.00764 -0.00009 0.60864 A1 0.00329 -0.00107 0.00584 0.01243 A2 0.00381 0.00142 0.00310 -0.00559 0.00874 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00295 Eigenvalues --- 0.00295 0.00457 0.01229 0.01715 0.60035 Eigenvalues --- 0.61561 RFO step: Lambda=-5.45666343D-06. Quartic linear search produced a step of -0.02227. Iteration 1 RMS(Cart)= 0.01748670 RMS(Int)= 0.00027388 Iteration 2 RMS(Cart)= 0.00025227 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76147 -0.00014 -0.00026 0.00020 -0.00006 1.76141 R2 3.49828 0.00008 -0.00118 0.00851 0.00733 3.50561 R3 1.75633 0.00011 -0.00027 0.00077 0.00050 1.75683 A1 2.09796 -0.00009 -0.00175 -0.01775 -0.01950 2.07847 A2 2.97302 -0.00011 -0.00052 -0.02633 -0.02686 2.94616 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.024243 0.001800 NO RMS Displacement 0.017542 0.001200 NO Predicted change in Energy=-2.795073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:12:03 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.047503 0.000000 -1.449154 2 9 0 0.020445 0.000000 1.326067 3 1 0 0.159474 0.000000 -0.523808 4 1 0 -0.823565 0.000000 1.715864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.775353 0.000000 3 H 0.932096 1.855092 0.000000 4 H 3.282697 0.929675 2.445914 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.035959 1.453787 0.000000 2 9 0 0.035959 -1.321566 0.000000 3 1 0 0.156946 0.529577 0.000000 4 1 0 -0.804210 -1.719573 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 741.4652896 6.5988826 6.5406720 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:12:03 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 12 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 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions 78 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9111849121 Hartrees. Leave Link 301 at Mon Aug 1 18:12:03 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 36 12 NBsUse= 48 1.00D-04 NBFU= 36 12 Leave Link 302 at Mon Aug 1 18:12:04 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 18:12:04 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Leave Link 401 at Mon Aug 1 18:12:04 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 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 integrals in memory in canonical form, NReq= 1134318. IEnd= 12228 IEndB= 12228 NGot= 20000000 MDV= 19302259 LenX= 19302259 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=-0.229965016051405D+03 DIIS: error= 1.72D-03 at cycle 1. RMSDP=2.22D-04 MaxDP=3.76D-03 Cycle 2 Pass 1 IDiag 1: E=-0.229965148952336D+03 Delta-E= -0.000132900931 DIIS: error= 4.76D-04 at cycle 2. Coeff: 0.222D+00-0.122D+01 RMSDP=8.03D-05 MaxDP=9.69D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229965161379891D+03 Delta-E= -0.000012427555 DIIS: error= 1.01D-04 at cycle 3. Coeff:-0.861D-01 0.583D+00-0.150D+01 RMSDP=3.41D-05 MaxDP=5.49D-04 Cycle 4 Pass 1 IDiag 1: E=-0.229965162487760D+03 Delta-E= -0.000001107869 DIIS: error= 3.97D-05 at cycle 4. Coeff:-0.870D-02 0.498D-01-0.917D-02-0.103D+01 RMSDP=4.60D-06 MaxDP=7.26D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229965162528743D+03 Delta-E= -0.000000040983 DIIS: error= 1.99D-05 at cycle 5. Coeff: 0.155D-01-0.107D+00 0.302D+00-0.241D+00-0.970D+00 RMSDP=1.79D-06 MaxDP=2.76D-05 Cycle 6 Pass 1 IDiag 1: E=-0.229965162534989D+03 Delta-E= -0.000000006246 DIIS: error= 1.13D-06 at cycle 6. Coeff:-0.210D-02 0.147D-01-0.458D-01 0.663D-01 0.144D+00-0.118D+01 RMSDP=3.17D-07 MaxDP=3.88D-06 Cycle 7 Pass 1 IDiag 1: E=-0.229965162535056D+03 Delta-E= -0.000000000067 DIIS: error= 1.88D-07 at cycle 7. Coeff:-0.505D-03 0.349D-02-0.100D-01 0.831D-02 0.326D-01-0.218D-01 Coeff:-0.101D+01 RMSDP=4.34D-08 MaxDP=6.46D-07 Cycle 8 Pass 1 IDiag 1: E=-0.229965162535058D+03 Delta-E= -0.000000000002 DIIS: error= 1.01D-07 at cycle 8. Coeff:-0.323D-04 0.217D-03-0.448D-03-0.108D-02 0.165D-02 0.516D-01 Coeff:-0.273D+00-0.779D+00 RMSDP=7.16D-09 MaxDP=8.91D-08 SCF Done: E(RHF) = -200.053977623 A.U. after 8 cycles Convg = 0.7158D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993696195475D+02 PE=-5.391536755697D+02 EE= 1.098188934871D+02 Leave Link 502 at Mon Aug 1 18:12:05 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 46 NOA= 8 NOB= 8 NVA= 38 NVB= 38 Leave Link 801 at Mon Aug 1 18:12:05 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 2 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 335 MDisk= 8 MDiskD= 8 W3Min= 23040 MinDsk= 93128 NBas6D= 48 NBas2D= 1248 NTT= 1176 LenExt= 17993220 MDV= 19993220 MDiskM= 5206 NBas2p= 1236 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 JobTyp=1 Pass 1: I= 3 to 10. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1223577669D-01 E2= -0.5232122769D-01 alpha-beta T2 = 0.6462473944D-01 E2= -0.2808895969D+00 beta-beta T2 = 0.1223577669D-01 E2= -0.5232122769D-01 The integrals were generated 1 times. ANorm= 0.1043597764D+01 E2 = -0.3855320523D+00 EUMP2 = -0.20043950967523D+03 Leave Link 906 at Mon Aug 1 18:12:06 2005, MaxMem= 20000000 cpu: 1.5 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 20000000 Using IRadAn= 2. Store integrals in memory, NReq= 1132326. 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 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Mon Aug 1 18:12:06 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Mon Aug 1 18:12:07 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 1 18:12:07 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. 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. Leave Link 703 at Mon Aug 1 18:12:08 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.28922026D-01-1.27495587D+00 3.78262042D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000023932 0.000000000 0.000104684 2 9 -0.000149035 0.000000000 0.000097625 3 1 -0.000024594 0.000000000 -0.000138549 4 1 0.000149697 0.000000000 -0.000063759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149697 RMS 0.000086385 Leave Link 716 at Mon Aug 1 18:12:08 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162630 RMS 0.000081091 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 8.93D-01 RLast= 3.40D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.60904 R2 0.00942 0.01212 R3 0.00001 -0.00026 0.62642 A1 0.00172 -0.00061 0.00350 0.01249 A2 0.00137 0.00200 -0.00101 -0.00534 0.00935 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00295 Eigenvalues --- 0.00295 0.00513 0.01162 0.01704 0.60920 Eigenvalues --- 0.62644 RFO step: Lambda=-1.82194523D-07. Quartic linear search produced a step of -0.08717. Iteration 1 RMS(Cart)= 0.00258792 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76141 -0.00011 0.00001 -0.00023 -0.00023 1.76118 R2 3.50561 0.00003 -0.00064 0.00324 0.00260 3.50821 R3 1.75683 -0.00016 -0.00004 -0.00022 -0.00027 1.75656 A1 2.07847 0.00001 0.00170 0.00041 0.00211 2.08057 A2 2.94616 0.00002 0.00234 0.00043 0.00277 2.94893 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.004063 0.001800 NO RMS Displacement 0.002586 0.001200 NO Predicted change in Energy=-1.141022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:12:08 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.051550 0.000000 -1.454661 2 9 0 0.022342 0.000000 1.322124 3 1 0 0.161119 0.000000 -0.529149 4 1 0 -0.820643 0.000000 1.713801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.776939 0.000000 3 H 0.931976 1.856467 0.000000 4 H 3.286316 0.929534 2.448403 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.035976 1.454711 0.000000 2 9 0 0.035976 -1.322228 0.000000 3 1 0 0.155274 0.530402 0.000000 4 1 0 -0.802842 -1.722750 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 744.3605639 6.5906229 6.5327812 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:12:08 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 12 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 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions 78 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9000807780 Hartrees. Leave Link 301 at Mon Aug 1 18:12:08 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 36 12 NBsUse= 48 1.00D-04 NBFU= 36 12 Leave Link 302 at Mon Aug 1 18:12:08 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 18:12:09 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Leave Link 401 at Mon Aug 1 18:12:09 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 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 integrals in memory in canonical form, NReq= 1134318. IEnd= 12228 IEndB= 12228 NGot= 20000000 MDV= 19302259 LenX= 19302259 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=-0.229954073355882D+03 DIIS: error= 1.90D-04 at cycle 1. RMSDP=2.39D-05 MaxDP=4.21D-04 Cycle 2 Pass 1 IDiag 1: E=-0.229954074894873D+03 Delta-E= -0.000001538992 DIIS: error= 5.12D-05 at cycle 2. Coeff: 0.219D+00-0.122D+01 RMSDP=8.60D-06 MaxDP=1.07D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229954075038405D+03 Delta-E= -0.000000143532 DIIS: error= 1.11D-05 at cycle 3. Coeff:-0.764D-01 0.540D+00-0.146D+01 RMSDP=3.60D-06 MaxDP=5.92D-05 Cycle 4 Pass 1 IDiag 1: E=-0.229954075051297D+03 Delta-E= -0.000000012892 DIIS: error= 3.16D-06 at cycle 4. Coeff:-0.126D-01 0.762D-01-0.618D-01-0.100D+01 RMSDP=5.39D-07 MaxDP=8.39D-06 Cycle 5 Pass 1 IDiag 1: E=-0.229954075051845D+03 Delta-E= -0.000000000548 DIIS: error= 1.56D-06 at cycle 5. Coeff: 0.105D-01-0.769D-01 0.239D+00-0.202D+00-0.971D+00 RMSDP=1.99D-07 MaxDP=2.59D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229954075051928D+03 Delta-E= -0.000000000083 DIIS: error= 2.32D-07 at cycle 6. Coeff: 0.578D-03-0.323D-02-0.325D-03 0.652D-01 0.192D-01-0.108D+01 RMSDP=3.67D-08 MaxDP=4.23D-07 Cycle 7 Pass 1 IDiag 1: E=-0.229954075051930D+03 Delta-E= -0.000000000002 DIIS: error= 3.07D-08 at cycle 7. Coeff:-0.358D-03 0.247D-02-0.631D-02-0.449D-02 0.216D-01 0.163D+00 Coeff:-0.118D+01 RMSDP=8.59D-09 MaxDP=1.16D-07 SCF Done: E(RHF) = -200.053994274 A.U. after 7 cycles Convg = 0.8592D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993699882405D+02 PE=-5.391318059857D+02 EE= 1.098077426932D+02 Leave Link 502 at Mon Aug 1 18:12:09 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 46 NOA= 8 NOB= 8 NVA= 38 NVB= 38 Leave Link 801 at Mon Aug 1 18:12:09 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 2 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 335 MDisk= 8 MDiskD= 8 W3Min= 23040 MinDsk= 93128 NBas6D= 48 NBas2D= 1248 NTT= 1176 LenExt= 17993220 MDV= 19993220 MDiskM= 5206 NBas2p= 1236 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 JobTyp=1 Pass 1: I= 3 to 10. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1223465126D-01 E2= -0.5231833507D-01 alpha-beta T2 = 0.6461928732D-01 E2= -0.2808788560D+00 beta-beta T2 = 0.1223465126D-01 E2= -0.5231833507D-01 The integrals were generated 1 times. ANorm= 0.1043594073D+01 E2 = -0.3855155262D+00 EUMP2 = -0.20043950980008D+03 Leave Link 906 at Mon Aug 1 18:12:10 2005, MaxMem= 20000000 cpu: 1.5 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 20000000 Using IRadAn= 2. Store integrals in memory, NReq= 1132326. 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 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 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. Inv2: IOpt= 1 Iter= 1 AM= 2.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Mon Aug 1 18:12:11 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Mon Aug 1 18:12:11 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 1 18:12:11 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. 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. Leave Link 703 at Mon Aug 1 18:12:12 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.29129037D-01-1.27693393D+00-1.71485390D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000589 0.000000000 0.000006966 2 9 -0.000013939 0.000000000 0.000010386 3 1 0.000000500 0.000000000 -0.000012580 4 1 0.000012850 0.000000000 -0.000004772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013939 RMS 0.000007624 Leave Link 716 at Mon Aug 1 18:12:12 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013666 RMS 0.000006729 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.09D+00 RLast= 4.36D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.60787 R2 0.01149 0.01088 R3 -0.00353 0.00330 0.61873 A1 0.00261 -0.00098 0.00485 0.01241 A2 0.00084 0.00191 -0.00146 -0.00544 0.00953 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00295 Eigenvalues --- 0.00295 0.00519 0.01017 0.01718 0.60709 Eigenvalues --- 0.61980 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.11344. Iteration 1 RMS(Cart)= 0.00029274 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76118 -0.00001 -0.00003 0.00000 -0.00002 1.76116 R2 3.50821 0.00001 0.00029 0.00029 0.00059 3.50880 R3 1.75656 -0.00001 -0.00003 0.00000 -0.00003 1.75654 A1 2.08057 0.00000 0.00024 -0.00004 0.00020 2.08077 A2 2.94893 0.00000 0.00031 -0.00036 -0.00004 2.94889 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-2.148493D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,3) 0.932 -DE/DX = 0. ! ! R2 R(2,3) 1.8565 -DE/DX = 0. ! ! R3 R(2,4) 0.9295 -DE/DX = 0. ! ! A1 A(3,2,4) 119.2081 -DE/DX = 0. ! ! A2 L(1,3,2,4,-1) 168.9613 -DE/DX = 0. ! ! A3 L(1,3,2,4,-2) 180. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 1 18:12:12 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.051275 0.000000 -1.454252 2 9 0 0.022066 0.000000 1.322533 3 1 0 0.160844 0.000000 -0.528740 4 1 0 -0.820918 0.000000 1.714210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.776939 0.000000 3 H 0.931976 1.856467 0.000000 4 H 3.286316 0.929534 2.448403 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.035976 1.454711 0.000000 2 9 0 0.035976 -1.322228 0.000000 3 1 0 0.155274 0.530402 0.000000 4 1 0 -0.802842 -1.722750 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 744.3605639 6.5906229 6.5327812 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Mon Aug 1 18:12:12 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -26.35964 -26.28766 -1.64854 -1.57648 -0.81690 Alpha occ. eigenvalues -- -0.74936 -0.69557 -0.68833 -0.62539 -0.62531 Alpha virt. eigenvalues -- 0.15081 0.22876 0.26741 0.26958 0.32061 Alpha virt. eigenvalues -- 0.32520 0.36032 0.38628 0.44376 0.49146 Alpha virt. eigenvalues -- 1.13901 1.35559 1.72205 1.73031 1.75106 Alpha virt. eigenvalues -- 1.77761 1.78129 1.81867 1.84989 1.85832 Alpha virt. eigenvalues -- 1.92236 1.93013 1.95252 2.02535 2.09378 Alpha virt. eigenvalues -- 2.15715 2.15716 2.23315 2.83655 2.92880 Alpha virt. eigenvalues -- 2.96980 3.02086 3.04385 3.08672 3.95534 Alpha virt. eigenvalues -- 4.19584 4.92816 4.96691 Condensed to atoms (all electrons): 1 2 3 4 1 F 9.233696 -0.005180 0.242418 0.000303 2 F -0.005180 9.192752 0.004637 0.251636 3 H 0.242418 0.004637 0.288320 -0.001365 4 H 0.000303 0.251636 -0.001365 0.300333 Total atomic charges: 1 1 F -0.471237 2 F -0.443846 3 H 0.465990 4 H 0.449092 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F -0.005247 2 F 0.005247 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 162.5801 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.66337246 Y= -3.35131099 Z= 0.00000000 Tot= 3.74140258 Quadrupole moment (Debye-Ang): XX= -9.31584736 YY= -11.93608402 ZZ= -11.43739845 XY= 3.60341599 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= -1.94401099 YYY= -13.68008771 ZZZ= 0.00000000 XYY= -6.89092448 XXY= -3.88789917 XXZ= 0.00000000 XZZ= -0.17460721 YZZ= -0.48469411 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -6.90854679 YYYY= -125.78301715 ZZZZ= -7.49136328 XXXY= 1.19662372 XXXZ= 0.00000000 YYYX= 9.59799138 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -18.51874216 XXZZ= -2.62614635 YYZZ= -24.24155252 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= -0.45663855 N-N= 2.990008077800D+01 E-N=-5.391318052529D+02 KE= 1.993699882405D+02 Symmetry A' KE= 1.868637367564D+02 Symmetry A" KE= 1.250625148408D+01 Leave Link 601 at Mon Aug 1 18:12:12 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l9999.exe) Final structure in terms of initial Z-matrix: F F,1,r1 H,1,r2,2,a1 H,2,r3,1,a2,3,180.,0 Variables: r1=2.77693891 r2=0.93197575 r3=0.92953399 a1=7.35433941 a2=115.52370193 1\1\GINC-\FOpt\RMP2-FC\6-31+G(d,p)\F2H2\USER\01-Aug-2005\0\\#P MP2/6-31+G(D,P) OPT=(READFC) UNITS=AU\\(HF)2 MP2/6-31+G(d,p) Opt\\0,1 \F,0.0512752476,0.,-1.4542520974\F,0.0220663096,0.,1.322533189\H,0.160 8442065,0.,-0.5287395698\H,-0.8209182211,0.,1.7142097455\\Version=x86- Linux-G98RevA.7\State=1-A'\HF=-200.0539943\MP2=-200.4395098\RMSD=8.592 e-09\RMSF=7.624e-06\Dipole=-0.6425255,0.,1.2702459\PG=CS [SG(F2H2)]\\@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 19.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 98. 19.466u 7.361s 0:26.85 99.8% 0+0k 0+0io 28778pf+0w Files used were: ¹ç·× 8152 -rw-r--r-- 1 user chem 8335360 8·î 1 18:12 d2.chk