Entering Gaussian System, Link 0=/u1/pgm/g98/g98 Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d2_g98_1/Gau-31897.inp -scrdir=/work1/user/g98scratch/d2_g98_1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 31898. 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 7-Aug-2005 ********************************************* %mem = 20000000 ---------------------------------------- #p MP2/6-31+G(d,p) Opt=Z-matrix units=au ---------------------------------------- 1/10=7,18=40,20=1,38=1/1,3; 2/17=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=2,29=1/1,2,3,16; 1/10=7,18=40/3(1); 99//99; 2//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=40/3(-8); 2//2; 6/7=2,8=2,9=2,10=2/1; 99//99; Leave Link 1 at Sun Aug 7 01:15:47 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 Sun Aug 7 01:15:47 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 estimate D2E/DX2 ! ! r2 0.9261 estimate D2E/DX2 ! ! r3 0.9229 estimate D2E/DX2 ! ! a1 7.3 estimate D2E/DX2 ! ! a2 112. estimate D2E/DX2 ! ------------------------------------------------------------------------ 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 Sun Aug 7 01:15:47 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 Sun Aug 7 01:15:47 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 Sun Aug 7 01:15:47 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 Sun Aug 7 01:15:48 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:15:48 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 Sun Aug 7 01:15:48 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 Sun Aug 7 01:15:49 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 Sun Aug 7 01:15:49 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 Sun Aug 7 01:15:50 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= 3.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:15:51 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 Sun Aug 7 01:15:51 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 Sun Aug 7 01:15:52 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 Sun Aug 7 01:15:52 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 Sun Aug 7 01:15:52 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.45431822D-01-1.23240057D+00 1.22566924D-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 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 2 F 1 0.000797( 1) 3 H 1 0.006770( 2) 2 0.000960( 4) 4 H 2 0.008052( 3) 1 0.000805( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008051623 RMS 0.004337211 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.385464D-01 2 0.000000D+00 0.194809D-01 3 0.756473D-01 0.000000D+00 0.650600D+00 4 -0.106838D-02 0.000000D+00 -0.224533D-02 0.585287D+00 5 0.000000D+00 0.147614D-01 0.000000D+00 0.000000D+00 0.111852D-01 6 -0.164404D-01 0.000000D+00 -0.253628D-01 -0.188580D+00 0.000000D+00 7 -0.441204D-01 0.000000D+00 -0.734020D-01 -0.175275D-01 0.000000D+00 8 0.000000D+00 -0.301028D-01 0.000000D+00 0.000000D+00 -0.228099D-01 9 -0.756473D-01 0.000000D+00 -0.625237D+00 0.224533D-02 0.000000D+00 10 0.664236D-02 0.000000D+00 0.000000D+00 -0.566691D+00 0.000000D+00 11 0.000000D+00 -0.413958D-02 0.000000D+00 0.000000D+00 -0.313671D-02 12 0.164404D-01 0.000000D+00 0.000000D+00 0.188580D+00 0.000000D+00 6 7 8 9 10 6 0.160801D+00 7 0.000000D+00 0.616479D-01 8 0.000000D+00 0.000000D+00 0.465160D-01 9 0.000000D+00 0.734020D-01 0.000000D+00 0.625237D+00 10 0.205020D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.560049D+00 11 0.000000D+00 0.000000D+00 0.639665D-02 0.000000D+00 0.000000D+00 12 -0.135439D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.205020D+00 11 12 11 0.879636D-03 12 0.000000D+00 0.135439D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.253628D-01 2 0.000000D+00 0.634640D+00 3 0.000000D+00 0.000000D+00 0.642882D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.160000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.160000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 6 0.230000D-02 Leave Link 716 at Sun Aug 7 01:15:52 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 -- first step. The second derivative matrix: r1 r2 r3 a1 a2 r1 0.02536 r2 0.00000 0.63464 r3 0.00000 0.00000 0.64288 a1 0.00000 0.00000 0.00000 0.16000 a2 0.00000 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.02536 0.16000 0.16000 0.63464 0.64288 RFO step: Lambda=-2.07647101D-04. 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 0.00080 0.00000 0.03117 0.03117 5.20517 r2 1.75000 0.00677 0.00000 0.01066 0.01066 1.76066 r3 1.74400 0.00805 0.00000 0.01252 0.01252 1.75652 a1 0.12741 0.00096 0.00000 0.00599 0.00599 0.13340 a2 1.95477 0.00080 0.00000 0.00502 0.00502 1.95979 Item Value Threshold Converged? Maximum Force 0.008052 0.000450 NO RMS Force 0.004751 0.000300 NO Maximum Displacement 0.031169 0.001800 NO RMS Displacement 0.016144 0.001200 NO Predicted change in Energy=-1.036884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:15:52 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 2.754457( 1) 3 3 H 1 0.931703( 2) 2 7.643( 4) 4 4 H 2 0.929511( 3) 1 112.288( 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 2.754457 3 1 0 0.123924 0.000000 0.923425 4 1 0 -0.860067 0.000000 3.106982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.754457 0.000000 3 H 0.931703 1.835221 0.000000 4 H 3.223826 0.929511 2.395029 0.000000 Interatomic angles: F2-F1-H3= 7.6435 F1-F2-H4=112.2878 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 0.036807 1.441026 0.000000 2 9 0 0.036807 -1.313431 0.000000 3 1 0 0.160732 0.517601 0.000000 4 1 0 -0.823260 -1.665956 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 706.1032735 6.7129731 6.6497534 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:15:52 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 30.0902953800 Hartrees. Leave Link 301 at Sun Aug 7 01:15:52 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 Sun Aug 7 01:15:53 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:15:53 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 Sun Aug 7 01:15:53 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=-0.230144194297329D+03 DIIS: error= 8.67D-04 at cycle 1. RMSDP=1.24D-04 MaxDP=1.42D-03 Cycle 2 Pass 1 IDiag 1: E=-0.230144229285898D+03 Delta-E= -0.000034988569 DIIS: error= 2.09D-04 at cycle 2. Coeff: 0.735D-01-0.107D+01 RMSDP=2.66D-05 MaxDP=2.68D-04 Cycle 3 Pass 1 IDiag 1: E=-0.230144231268361D+03 Delta-E= -0.000001982464 DIIS: error= 1.41D-04 at cycle 3. Coeff: 0.572D-01-0.300D+00-0.757D+00 RMSDP=8.76D-06 MaxDP=1.17D-04 Cycle 4 Pass 1 IDiag 1: E=-0.230144231642141D+03 Delta-E= -0.000000373779 DIIS: error= 2.34D-05 at cycle 4. Coeff:-0.126D-01 0.134D+00 0.754D-01-0.120D+01 RMSDP=5.21D-06 MaxDP=7.22D-05 Cycle 5 Pass 1 IDiag 1: E=-0.230144231695698D+03 Delta-E= -0.000000053557 DIIS: error= 6.47D-06 at cycle 5. Coeff:-0.155D-02-0.185D-02 0.401D-01 0.199D+00-0.124D+01 RMSDP=1.52D-06 MaxDP=2.14D-05 Cycle 6 Pass 1 IDiag 1: E=-0.230144231699170D+03 Delta-E= -0.000000003472 DIIS: error= 1.35D-06 at cycle 6. Coeff: 0.916D-03-0.477D-02-0.125D-01-0.123D-01 0.355D+00-0.133D+01 RMSDP=2.78D-07 MaxDP=3.40D-06 Cycle 7 Pass 1 IDiag 1: E=-0.230144231699285D+03 Delta-E= -0.000000000115 DIIS: error= 2.71D-07 at cycle 7. Coeff: 0.670D-04-0.186D-03-0.116D-02-0.439D-02 0.361D-01-0.391D-01 Coeff:-0.991D+00 RMSDP=3.36D-08 MaxDP=3.73D-07 Cycle 8 Pass 1 IDiag 1: E=-0.230144231699288D+03 Delta-E= -0.000000000003 DIIS: error= 1.60D-07 at cycle 8. Coeff:-0.131D-03 0.707D-03 0.174D-02 0.991D-03-0.489D-01 0.205D+00 Coeff:-0.234D+00-0.925D+00 RMSDP=1.38D-08 MaxDP=2.19D-07 Cycle 9 Pass 1 IDiag 1: E=-0.230144231699288D+03 Delta-E= -0.000000000001 DIIS: error= 2.70D-08 at cycle 9. Coeff: 0.302D-04-0.169D-03-0.408D-03-0.429D-04 0.115D-01-0.558D-01 Coeff: 0.134D+00 0.260D+00-0.135D+01 RMSDP=5.62D-09 MaxDP=6.50D-08 SCF Done: E(RHF) = -200.053936319 A.U. after 9 cycles Convg = 0.5617D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993731707947D+02 PE=-5.395033130165D+02 EE= 1.099859105225D+02 Leave Link 502 at Sun Aug 7 01:15:54 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 Sun Aug 7 01:15:54 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 = 0.1223506974D-01 E2= -0.5233325591D-01 alpha-beta T2 = 0.6459816753D-01 E2= -0.2808833840D+00 beta-beta T2 = 0.1223506974D-01 E2= -0.5233325591D-01 The integrals were generated 1 times. ANorm= 0.1043584355D+01 E2 = -0.3855498958D+00 EUMP2 = -0.20043948621509D+03 Leave Link 906 at Sun Aug 7 01:15:55 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= 3.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:15:55 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 Sun Aug 7 01:15:56 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 Sun Aug 7 01:15:56 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 Sun Aug 7 01:15:57 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.43529786D-01-1.24012074D+00 1.13617291D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000178387 0.000000000 -0.000817443 2 9 -0.000117837 0.000000000 -0.000014088 3 1 0.000413529 0.000000000 0.000414637 4 1 -0.000117305 0.000000000 0.000416894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817443 RMS 0.000322052 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 2 F 1 0.000403( 1) 3 H 1 0.000466( 2) 2 0.000625( 4) 4 H 2 0.000267( 3) 1 0.000599( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000624515 RMS 0.000447177 Leave Link 716 at Sun Aug 7 01:15:57 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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= 1.13D+00 RLast= 3.61D-02 DXMaxT set to 3.00D-01 The second derivative matrix: r1 r2 r3 a1 a2 r1 0.01588 r2 -0.00717 0.63085 r3 -0.00506 -0.00331 0.64035 a1 -0.00837 -0.00362 -0.00360 0.15713 a2 -0.00792 -0.00334 -0.00338 -0.00258 0.15769 Eigenvalues --- 0.01479 0.15569 0.16001 0.63000 0.64142 RFO step: Lambda=-1.69911786D-05. Quartic linear search produced a step of 0.15764. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 5.20517 0.00040 0.00491 0.02718 0.03210 5.23727 r2 1.76066 0.00047 0.00168 -0.00047 0.00121 1.76188 r3 1.75652 0.00027 0.00197 -0.00122 0.00075 1.75727 a1 0.13340 0.00062 0.00094 0.00515 0.00610 0.13950 a2 1.95979 0.00060 0.00079 0.00503 0.00582 1.96561 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.032098 0.001800 NO RMS Displacement 0.014855 0.001200 NO Predicted change in Energy=-1.072327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:15:57 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 2.771443( 1) 3 3 H 1 0.932345( 2) 2 7.993( 4) 4 4 H 2 0.929909( 3) 1 112.621( 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 2.771443 3 1 0 0.129640 0.000000 0.923288 4 1 0 -0.858369 0.000000 3.129120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.771443 0.000000 3 H 0.932345 1.852696 0.000000 4 H 3.244718 0.929909 2.416993 0.000000 Interatomic angles: F2-F1-H3= 7.9927 F1-F2-H4=112.6212 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 0.036436 1.449770 0.000000 2 9 0 0.036436 -1.321673 0.000000 3 1 0 0.166076 0.526481 0.000000 4 1 0 -0.821933 -1.679351 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 707.4159716 6.6295675 6.5680152 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:15:57 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 29.9532100081 Hartrees. Leave Link 301 at Sun Aug 7 01:15:57 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 Sun Aug 7 01:15:57 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:15:58 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 Sun Aug 7 01:15:58 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=-0.230007114599544D+03 DIIS: error= 4.65D-04 at cycle 1. RMSDP=6.27D-05 MaxDP=8.70D-04 Cycle 2 Pass 1 IDiag 1: E=-0.230007125427102D+03 Delta-E= -0.000010827559 DIIS: error= 9.88D-05 at cycle 2. Coeff: 0.188D+00-0.119D+01 RMSDP=2.01D-05 MaxDP=2.20D-04 Cycle 3 Pass 1 IDiag 1: E=-0.230007126359140D+03 Delta-E= -0.000000932037 DIIS: error= 3.22D-05 at cycle 3. Coeff: 0.182D-01 0.178D-01-0.104D+01 RMSDP=6.77D-06 MaxDP=9.66D-05 Cycle 4 Pass 1 IDiag 1: E=-0.230007126443515D+03 Delta-E= -0.000000084375 DIIS: error= 2.28D-05 at cycle 4. Coeff:-0.278D-01 0.215D+00-0.219D+00-0.968D+00 RMSDP=3.48D-06 MaxDP=5.14D-05 Cycle 5 Pass 1 IDiag 1: E=-0.230007126461137D+03 Delta-E= -0.000000017622 DIIS: error= 4.08D-06 at cycle 5. Coeff: 0.205D-02-0.273D-01 0.101D+00 0.106D+00-0.118D+01 RMSDP=7.99D-07 MaxDP=1.17D-05 Cycle 6 Pass 1 IDiag 1: E=-0.230007126462086D+03 Delta-E= -0.000000000949 DIIS: error= 8.60D-07 at cycle 6. Coeff: 0.115D-02-0.680D-02-0.398D-02 0.350D-01 0.198D+00-0.122D+01 RMSDP=1.55D-07 MaxDP=1.53D-06 Cycle 7 Pass 1 IDiag 1: E=-0.230007126462127D+03 Delta-E= -0.000000000041 DIIS: error= 2.92D-07 at cycle 7. Coeff: 0.811D-04 0.501D-04-0.391D-02 0.982D-03 0.644D-01-0.167D+00 Coeff:-0.895D+00 RMSDP=2.06D-08 MaxDP=3.18D-07 Cycle 8 Pass 1 IDiag 1: E=-0.230007126462128D+03 Delta-E= -0.000000000001 DIIS: error= 1.05D-07 at cycle 8. Coeff:-0.161D-03 0.103D-02-0.120D-03-0.525D-02-0.197D-01 0.160D+00 Coeff:-0.152D+00-0.983D+00 RMSDP=8.90D-09 MaxDP=1.09D-07 SCF Done: E(RHF) = -200.053916454 A.U. after 8 cycles Convg = 0.8902D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993690150134D+02 PE=-5.392313056151D+02 EE= 1.098551641396D+02 Leave Link 502 at Sun Aug 7 01:15:58 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 Sun Aug 7 01:15:58 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 = 0.1223862200D-01 E2= -0.5232922438D-01 alpha-beta T2 = 0.6464130587D-01 E2= -0.2809246870D+00 beta-beta T2 = 0.1223862200D-01 E2= -0.5232922438D-01 The integrals were generated 1 times. ANorm= 0.1043608427D+01 E2 = -0.3855831358D+00 EUMP2 = -0.20043949958977D+03 Leave Link 906 at Sun Aug 7 01:16:00 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= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:16:00 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 Sun Aug 7 01:16:01 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 Sun Aug 7 01:16:01 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 Sun Aug 7 01:16:01 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.37024761D-01-1.24001078D+00-3.85698153D-36 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000005911 0.000000000 0.000241880 2 9 -0.000525609 0.000000000 -0.000083811 3 1 0.000162970 0.000000000 -0.000292161 4 1 0.000368550 0.000000000 0.000134093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525609 RMS 0.000225011 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 2 F 1 0.000050( 1) 3 H 1 -0.000267( 2) 2 0.000356( 4) 4 H 2 -0.000289( 3) 1 0.000467( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000466617 RMS 0.000289064 Leave Link 716 at Sun Aug 7 01:16:01 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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= 1.25D+00 RLast= 3.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: r1 r2 r3 a1 a2 r1 0.01613 r2 -0.00305 0.63140 r3 0.00021 -0.00257 0.64131 a1 -0.01625 -0.00382 -0.00364 0.15412 a2 -0.01779 -0.00377 -0.00367 -0.00585 0.15421 Eigenvalues --- 0.01185 0.15245 0.16003 0.63087 0.64197 RFO step: Lambda=-2.45867121D-06. Quartic linear search produced a step of 0.41968. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 5.23727 0.00005 0.01347 -0.00124 0.01223 5.24950 r2 1.76188 -0.00027 0.00051 -0.00089 -0.00038 1.76149 r3 1.75727 -0.00029 0.00032 -0.00079 -0.00048 1.75680 a1 0.13950 0.00036 0.00256 0.00152 0.00407 0.14357 a2 1.96561 0.00047 0.00244 0.00255 0.00499 1.97060 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.012229 0.001800 NO RMS Displacement 0.006188 0.001200 NO Predicted change in Energy=-2.553145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:16:01 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 2.777914( 1) 3 3 H 1 0.932142( 2) 2 8.226( 4) 4 4 H 2 0.929657( 3) 1 112.907( 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 2.777914 3 1 0 0.133371 0.000000 0.922551 4 1 0 -0.856340 0.000000 3.139774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.777914 0.000000 3 H 0.932142 1.860150 0.000000 4 H 3.254459 0.929657 2.428087 0.000000 Interatomic angles: F2-F1-H3= 8.2261 F1-F2-H4=112.9072 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 0.036148 1.453178 0.000000 2 9 0 0.036148 -1.324737 0.000000 3 1 0 0.169519 0.530627 0.000000 4 1 0 -0.820192 -1.686596 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 709.7634385 6.5974751 6.5367142 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:16:01 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 29.9039899136 Hartrees. Leave Link 301 at Sun Aug 7 01:16:01 2005, MaxMem= 20000000 cpu: 0.1 (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 Sun Aug 7 01:16:02 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:16:02 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 Sun Aug 7 01:16:02 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=-0.229957942722379D+03 DIIS: error= 3.19D-04 at cycle 1. RMSDP=4.27D-05 MaxDP=6.86D-04 Cycle 2 Pass 1 IDiag 1: E=-0.229957948022654D+03 Delta-E= -0.000005300274 DIIS: error= 8.14D-05 at cycle 2. Coeff: 0.207D+00-0.121D+01 RMSDP=1.46D-05 MaxDP=1.73D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229957948512538D+03 Delta-E= -0.000000489885 DIIS: error= 1.84D-05 at cycle 3. Coeff:-0.374D-01 0.345D+00-0.131D+01 RMSDP=5.93D-06 MaxDP=8.77D-05 Cycle 4 Pass 1 IDiag 1: E=-0.229957948557614D+03 Delta-E= -0.000000045075 DIIS: error= 1.12D-05 at cycle 4. Coeff:-0.296D-01 0.206D+00-0.336D+00-0.840D+00 RMSDP=1.55D-06 MaxDP=2.30D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229957948561840D+03 Delta-E= -0.000000004227 DIIS: error= 2.24D-06 at cycle 5. Coeff: 0.607D-02-0.518D-01 0.174D+00 0.338D-01-0.116D+01 RMSDP=5.32D-07 MaxDP=8.03D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229957948562276D+03 Delta-E= -0.000000000435 DIIS: error= 5.68D-07 at cycle 6. Coeff: 0.851D-03-0.471D-02-0.136D-02 0.406D-01 0.138D+00-0.117D+01 RMSDP=8.61D-08 MaxDP=1.05D-06 Cycle 7 Pass 1 IDiag 1: E=-0.229957948562289D+03 Delta-E= -0.000000000014 DIIS: error= 1.41D-07 at cycle 7. Coeff:-0.152D-03 0.131D-02-0.477D-02-0.240D-03 0.313D-01-0.195D-01 Coeff:-0.101D+01 RMSDP=1.42D-08 MaxDP=2.19D-07 Cycle 8 Pass 1 IDiag 1: E=-0.229957948562290D+03 Delta-E= 0.000000000000 DIIS: error= 5.76D-08 at cycle 8. Coeff:-0.140D-03 0.901D-03-0.120D-02-0.482D-02-0.803D-02 0.134D+00 Coeff:-0.264D+00-0.857D+00 RMSDP=4.47D-09 MaxDP=6.74D-08 SCF Done: E(RHF) = -200.053958649 A.U. after 8 cycles Convg = 0.4471D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993691476674D+02 PE=-5.391347922945D+02 EE= 1.098076960648D+02 Leave Link 502 at Sun Aug 7 01:16:03 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 Sun Aug 7 01:16:03 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 = 0.1223626465D-01 E2= -0.5232067324D-01 alpha-beta T2 = 0.6463482810D-01 E2= -0.2809027625D+00 beta-beta T2 = 0.1223626465D-01 E2= -0.5232067324D-01 The integrals were generated 1 times. ANorm= 0.1043603065D+01 E2 = -0.3855441090D+00 EUMP2 = -0.20043950275769D+03 Leave Link 906 at Sun Aug 7 01:16:04 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= 3.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:16:04 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 Sun Aug 7 01:16:05 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 Sun Aug 7 01:16:05 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 Sun Aug 7 01:16:06 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.32136112D-01-1.24095696D+00-3.30175118D-34 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000016733 0.000000000 0.000158985 2 9 -0.000235872 0.000000000 -0.000237331 3 1 0.000085031 0.000000000 -0.000089546 4 1 0.000134108 0.000000000 0.000167892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237331 RMS 0.000128757 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 2 F 1 -0.000069( 1) 3 H 1 -0.000076( 2) 2 0.000171( 4) 4 H 2 -0.000058( 3) 1 0.000363( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000363397 RMS 0.000170922 Leave Link 716 at Sun Aug 7 01:16:06 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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= 1.24D+00 RLast= 1.38D-02 DXMaxT set to 3.00D-01 The second derivative matrix: r1 r2 r3 a1 a2 r1 0.02510 r2 0.00228 0.63126 r3 0.00495 -0.00270 0.64122 a1 -0.02395 -0.00247 -0.00245 0.14904 a2 -0.03368 -0.00220 -0.00226 -0.01377 0.14259 Eigenvalues --- 0.01093 0.14567 0.16003 0.63064 0.64195 RFO step: Lambda=-9.30320452D-07. Quartic linear search produced a step of 0.60528. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 5.24950 -0.00007 0.00740 -0.00428 0.00313 5.25262 r2 1.76149 -0.00008 -0.00023 0.00008 -0.00015 1.76134 r3 1.75680 -0.00006 -0.00029 0.00016 -0.00013 1.75667 a1 0.14357 0.00017 0.00247 -0.00018 0.00228 0.14586 a2 1.97060 0.00036 0.00302 0.00110 0.00412 1.97472 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000187 0.000300 YES Maximum Displacement 0.004117 0.001800 NO RMS Displacement 0.002529 0.001200 NO Predicted change in Energy=-9.994086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:16:06 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 2.779569( 1) 3 3 H 1 0.932061( 2) 2 8.357( 4) 4 4 H 2 0.929590( 3) 1 113.143( 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 2.779569 3 1 0 0.135467 0.000000 0.922164 4 1 0 -0.854782 0.000000 3.144925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.779569 0.000000 3 H 0.932061 1.862338 0.000000 4 H 3.259019 0.929590 2.433364 0.000000 Interatomic angles: F2-F1-H3= 8.357 F1-F2-H4=113.1431 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 0.035966 1.454160 0.000000 2 9 0 0.035966 -1.325408 0.000000 3 1 0 0.171432 0.531996 0.000000 4 1 0 -0.818816 -1.690765 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 711.7935815 6.5885634 6.5281371 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:16:06 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 29.8900851846 Hartrees. Leave Link 301 at Sun Aug 7 01:16:06 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 Sun Aug 7 01:16:06 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:16:07 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 Sun Aug 7 01:16:07 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=-0.229944056868151D+03 DIIS: error= 2.48D-04 at cycle 1. RMSDP=2.97D-05 MaxDP=5.52D-04 Cycle 2 Pass 1 IDiag 1: E=-0.229944059469206D+03 Delta-E= -0.000002601056 DIIS: error= 6.77D-05 at cycle 2. Coeff: 0.218D+00-0.122D+01 RMSDP=1.05D-05 MaxDP=1.41D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229944059720348D+03 Delta-E= -0.000000251142 DIIS: error= 1.48D-05 at cycle 3. Coeff:-0.607D-01 0.459D+00-0.140D+01 RMSDP=4.49D-06 MaxDP=7.56D-05 Cycle 4 Pass 1 IDiag 1: E=-0.229944059743865D+03 Delta-E= -0.000000023517 DIIS: error= 7.14D-06 at cycle 4. Coeff:-0.328D-01 0.216D+00-0.372D+00-0.811D+00 RMSDP=9.10D-07 MaxDP=1.51D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229944059745475D+03 Delta-E= -0.000000001610 DIIS: error= 1.78D-06 at cycle 5. Coeff: 0.122D-01-0.881D-01 0.237D+00 0.857D-01-0.125D+01 RMSDP=3.63D-07 MaxDP=5.60D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229944059745669D+03 Delta-E= -0.000000000194 DIIS: error= 2.83D-07 at cycle 6. Coeff: 0.330D-04 0.585D-03-0.695D-02 0.186D-01 0.105D+00-0.112D+01 RMSDP=3.79D-08 MaxDP=5.10D-07 Cycle 7 Pass 1 IDiag 1: E=-0.229944059745671D+03 Delta-E= -0.000000000003 DIIS: error= 8.23D-08 at cycle 7. Coeff:-0.452D-03 0.330D-02-0.935D-02-0.207D-02 0.514D-01-0.687D-01 Coeff:-0.974D+00 RMSDP=9.14D-09 MaxDP=1.29D-07 SCF Done: E(RHF) = -200.053974561 A.U. after 7 cycles Convg = 0.9137D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993692254534D+02 PE=-5.391081742982D+02 EE= 1.097948890991D+02 Leave Link 502 at Sun Aug 7 01:16:07 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 Sun Aug 7 01:16:07 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 = 0.1223541028D-01 E2= -0.5231782053D-01 alpha-beta T2 = 0.6463168482D-01 E2= -0.2808938975D+00 beta-beta T2 = 0.1223541028D-01 E2= -0.5231782053D-01 The integrals were generated 1 times. ANorm= 0.1043600740D+01 E2 = -0.3855295385D+00 EUMP2 = -0.20043950409960D+03 Leave Link 906 at Sun Aug 7 01:16:09 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= 3.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:16:09 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 Sun Aug 7 01:16:10 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 Sun Aug 7 01:16:10 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 Sun Aug 7 01:16:10 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.29098355D-01-1.24295769D+00-1.34650463D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000038229 0.000000000 0.000110720 2 9 -0.000136193 0.000000000 -0.000239303 3 1 0.000025005 0.000000000 -0.000016304 4 1 0.000072960 0.000000000 0.000144888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239303 RMS 0.000098633 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 2 F 1 -0.000094( 1) 3 H 1 -0.000012( 2) 2 0.000048( 4) 4 H 2 -0.000010( 3) 1 0.000284( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000284410 RMS 0.000124058 Leave Link 716 at Sun Aug 7 01:16:10 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 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 5 Trust test= 1.34D+00 RLast= 5.66D-03 DXMaxT set to 3.00D-01 The second derivative matrix: r1 r2 r3 a1 a2 r1 0.04818 r2 0.00398 0.63034 r3 0.00616 -0.00356 0.64044 a1 -0.02183 -0.00034 -0.00066 0.14280 a2 -0.04553 0.00207 0.00137 -0.03352 0.09357 Eigenvalues --- 0.00986 0.11480 0.15978 0.62927 0.64161 RFO step: Lambda=-6.65553308D-07. Quartic linear search produced a step of 1.31120. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 5.25262 -0.00009 0.00410 -0.00461 -0.00051 5.25212 r2 1.76134 -0.00001 -0.00020 0.00015 -0.00005 1.76129 r3 1.75667 -0.00001 -0.00016 0.00013 -0.00004 1.75663 a1 0.14586 0.00005 0.00300 -0.00178 0.00122 0.14707 a2 1.97472 0.00028 0.00540 -0.00105 0.00435 1.97907 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.004351 0.001800 NO RMS Displacement 0.002033 0.001200 NO Predicted change in Energy=-9.347341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:16:10 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 2.779301( 1) 3 3 H 1 0.932033( 2) 2 8.427( 4) 4 4 H 2 0.929571( 3) 1 113.392( 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 2.779301 3 1 0 0.136584 0.000000 0.921971 4 1 0 -0.853167 0.000000 3.148365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.779301 0.000000 3 H 0.932033 1.862346 0.000000 4 H 3.261916 0.929571 2.436481 0.000000 Interatomic angles: F2-F1-H3= 8.4267 F1-F2-H4=113.3924 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 0.035829 1.454202 0.000000 2 9 0 0.035829 -1.325099 0.000000 3 1 0 0.172413 0.532232 0.000000 4 1 0 -0.817338 -1.694163 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 714.2138230 6.5887036 6.5284776 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:16:10 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 29.8902468888 Hartrees. Leave Link 301 at Sun Aug 7 01:16:10 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 Sun Aug 7 01:16:11 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:16:11 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 Sun Aug 7 01:16:11 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=-0.229944226196737D+03 DIIS: error= 2.56D-04 at cycle 1. RMSDP=2.82D-05 MaxDP=5.78D-04 Cycle 2 Pass 1 IDiag 1: E=-0.229944228543913D+03 Delta-E= -0.000002347177 DIIS: error= 7.21D-05 at cycle 2. Coeff: 0.221D+00-0.122D+01 RMSDP=1.00D-05 MaxDP=1.48D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229944228770105D+03 Delta-E= -0.000000226191 DIIS: error= 1.55D-05 at cycle 3. Coeff:-0.741D-01 0.523D+00-0.145D+01 RMSDP=4.39D-06 MaxDP=8.19D-05 Cycle 4 Pass 1 IDiag 1: E=-0.229944228791482D+03 Delta-E= -0.000000021377 DIIS: error= 6.61D-06 at cycle 4. Coeff:-0.315D-01 0.203D+00-0.354D+00-0.818D+00 RMSDP=7.49D-07 MaxDP=1.36D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229944228792652D+03 Delta-E= -0.000000001170 DIIS: error= 2.28D-06 at cycle 5. Coeff: 0.153D-01-0.106D+00 0.278D+00 0.694D-01-0.126D+01 RMSDP=3.42D-07 MaxDP=5.40D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229944228792821D+03 Delta-E= -0.000000000168 DIIS: error= 1.58D-07 at cycle 6. Coeff:-0.230D-02 0.164D-01-0.454D-01 0.109D-02 0.237D+00-0.121D+01 RMSDP=3.38D-08 MaxDP=3.87D-07 Cycle 7 Pass 1 IDiag 1: E=-0.229944228792822D+03 Delta-E= -0.000000000001 DIIS: error= 2.98D-08 at cycle 7. Coeff:-0.495D-03 0.341D-02-0.913D-02-0.230D-02 0.396D-01 0.702D-02 Coeff:-0.104D+01 RMSDP=6.04D-09 MaxDP=8.89D-08 SCF Done: E(RHF) = -200.053981904 A.U. after 7 cycles Convg = 0.6038D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993693305356D+02 PE=-5.391094209336D+02 EE= 1.097958616052D+02 Leave Link 502 at Sun Aug 7 01:16:12 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 Sun Aug 7 01:16:12 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 = 0.1223506053D-01 E2= -0.5231706922D-01 alpha-beta T2 = 0.6462919461D-01 E2= -0.2808891794D+00 beta-beta T2 = 0.1223506053D-01 E2= -0.5231706922D-01 The integrals were generated 1 times. ANorm= 0.1043599212D+01 E2 = -0.3855233178D+00 EUMP2 = -0.20043950522184D+03 Leave Link 906 at Sun Aug 7 01:16:13 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= 3.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:16:13 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 Sun Aug 7 01:16:14 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 Sun Aug 7 01:16:14 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 Sun Aug 7 01:16:15 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.26864573D-01-1.24586697D+00 1.01977030D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000059000 0.000000000 0.000081395 2 9 -0.000084098 0.000000000 -0.000190876 3 1 -0.000027790 0.000000000 0.000000559 4 1 0.000052888 0.000000000 0.000108921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190876 RMS 0.000075854 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 2 F 1 -0.000082( 1) 3 H 1 -0.000004( 2) 2 -0.000049( 4) 4 H 2 -0.000005( 3) 1 0.000212( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000212494 RMS 0.000095104 Leave Link 716 at Sun Aug 7 01:16:15 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 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 5 6 Trust test= 1.20D+00 RLast= 4.55D-03 DXMaxT set to 3.00D-01 The second derivative matrix: r1 r2 r3 a1 a2 r1 0.04276 r2 0.00056 0.62924 r3 0.00307 -0.00459 0.63951 a1 -0.00837 0.00028 -0.00008 0.15064 a2 -0.01136 0.00582 0.00471 -0.03371 0.02647 Eigenvalues --- 0.01218 0.04814 0.15944 0.62757 0.64128 RFO step: Lambda=-5.22864057D-07. Quartic linear search produced a step of 2.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 5.25212 -0.00008 -0.00101 -0.00197 -0.00298 5.24914 r2 1.76129 0.00000 -0.00011 0.00004 -0.00007 1.76121 r3 1.75663 -0.00001 -0.00007 0.00002 -0.00005 1.75659 a1 0.14707 -0.00005 0.00243 -0.00195 0.00048 0.14756 a2 1.97907 0.00021 0.00870 -0.00101 0.00769 1.98676 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.007693 0.001800 NO RMS Displacement 0.003696 0.001200 NO Predicted change in Energy=-1.135477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:16:15 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 2.777725( 1) 3 3 H 1 0.931994( 2) 2 8.454( 4) 4 4 H 2 0.929545( 3) 1 113.833( 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 2.777725 3 1 0 0.137024 0.000000 0.921867 4 1 0 -0.850279 0.000000 3.153332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.777725 0.000000 3 H 0.931994 1.860910 0.000000 4 H 3.265957 0.929545 2.440123 0.000000 Interatomic angles: F2-F1-H3= 8.4544 F1-F2-H4=113.8332 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 0.035663 1.453736 0.000000 2 9 0 0.035663 -1.323989 0.000000 3 1 0 0.172687 0.531869 0.000000 4 1 0 -0.814616 -1.699596 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 719.0277582 6.5941901 6.5342645 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:16:15 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 29.8991928448 Hartrees. Leave Link 301 at Sun Aug 7 01:16:15 2005, MaxMem= 20000000 cpu: 0.1 (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 Sun Aug 7 01:16:15 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:16:16 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 Sun Aug 7 01:16:16 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=-0.229953175767028D+03 DIIS: error= 4.50D-04 at cycle 1. RMSDP=4.84D-05 MaxDP=1.02D-03 Cycle 2 Pass 1 IDiag 1: E=-0.229953182625526D+03 Delta-E= -0.000006858498 DIIS: error= 1.28D-04 at cycle 2. Coeff: 0.221D+00-0.122D+01 RMSDP=1.72D-05 MaxDP=2.62D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229953183277116D+03 Delta-E= -0.000000651590 DIIS: error= 2.75D-05 at cycle 3. Coeff:-0.796D-01 0.549D+00-0.147D+01 RMSDP=7.55D-06 MaxDP=1.46D-04 Cycle 4 Pass 1 IDiag 1: E=-0.229953183338308D+03 Delta-E= -0.000000061193 DIIS: error= 1.18D-05 at cycle 4. Coeff:-0.281D-01 0.180D+00-0.308D+00-0.844D+00 RMSDP=1.18D-06 MaxDP=2.21D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229953183341273D+03 Delta-E= -0.000000002964 DIIS: error= 4.38D-06 at cycle 5. Coeff: 0.159D-01-0.110D+00 0.292D+00 0.139D-01-0.121D+01 RMSDP=5.70D-07 MaxDP=9.02D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229953183341750D+03 Delta-E= -0.000000000478 DIIS: error= 2.45D-07 at cycle 6. Coeff:-0.337D-02 0.234D-01-0.655D-01 0.951D-02 0.295D+00-0.126D+01 RMSDP=6.42D-08 MaxDP=9.46D-07 Cycle 7 Pass 1 IDiag 1: E=-0.229953183341753D+03 Delta-E= -0.000000000003 DIIS: error= 2.53D-08 at cycle 7. Coeff:-0.101D-03 0.677D-03-0.173D-02-0.907D-03 0.455D-02 0.889D-01 Coeff:-0.109D+01 RMSDP=6.88D-09 MaxDP=1.14D-07 SCF Done: E(RHF) = -200.053990497 A.U. after 7 cycles Convg = 0.6882D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993696192146D+02 PE=-5.391285954877D+02 EE= 1.098057929314D+02 Leave Link 502 at Sun Aug 7 01:16:16 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 Sun Aug 7 01:16:16 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 = 0.1223462629D-01 E2= -0.5231686070D-01 alpha-beta T2 = 0.6462435716D-01 E2= -0.2808823566D+00 beta-beta T2 = 0.1223462629D-01 E2= -0.5231686070D-01 The integrals were generated 1 times. ANorm= 0.1043596478D+01 E2 = -0.3855160780D+00 EUMP2 = -0.20043950657494D+03 Leave Link 906 at Sun Aug 7 01:16:18 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= 3.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:16:18 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 Sun Aug 7 01:16:19 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 Sun Aug 7 01:16:19 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 Sun Aug 7 01:16:19 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.24168692D-01-1.25162698D+00 4.03095716D-34 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000082478 0.000000000 0.000020211 2 9 -0.000009091 0.000000000 -0.000095883 3 1 -0.000094501 0.000000000 0.000018783 4 1 0.000021114 0.000000000 0.000056889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095883 RMS 0.000049542 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 2 F 1 -0.000039( 1) 3 H 1 0.000005( 2) 2 -0.000169( 4) 4 H 2 0.000004( 3) 1 0.000106( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000169492 RMS 0.000083270 Leave Link 716 at Sun Aug 7 01:16:19 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 5 6 7 Trust test= 1.19D+00 RLast= 8.26D-03 DXMaxT set to 3.00D-01 The second derivative matrix: r1 r2 r3 a1 a2 r1 0.02466 r2 0.00020 0.62922 r3 0.00295 -0.00461 0.63950 a1 -0.01357 -0.00018 -0.00041 0.15838 a2 0.00321 0.00529 0.00427 -0.00892 0.01564 Eigenvalues --- 0.01440 0.02386 0.16033 0.62752 0.64128 RFO step: Lambda=-5.01333077D-07. Quartic linear search produced a step of 0.85833. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 5.24914 -0.00004 -0.00256 -0.00113 -0.00369 5.24545 r2 1.76121 0.00000 -0.00006 0.00002 -0.00005 1.76117 r3 1.75659 0.00000 -0.00004 0.00002 -0.00002 1.75656 a1 0.14756 -0.00017 0.00042 -0.00181 -0.00139 0.14616 a2 1.98676 0.00011 0.00660 0.00024 0.00684 1.99360 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.006840 0.001800 NO RMS Displacement 0.003531 0.001200 NO Predicted change in Energy=-6.204108D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:16:19 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 2.775773( 1) 3 3 H 1 0.931970( 2) 2 8.375( 4) 4 4 H 2 0.929534( 3) 1 114.225( 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 2.775773 3 1 0 0.135736 0.000000 0.922033 4 1 0 -0.847679 0.000000 3.157182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.775773 0.000000 3 H 0.931970 1.858703 0.000000 4 H 3.269000 0.929534 2.441925 0.000000 Interatomic angles: F2-F1-H3= 8.3746 F1-F2-H4=114.2251 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 0.035597 1.453059 0.000000 2 9 0 0.035597 -1.322714 0.000000 3 1 0 0.171333 0.531026 0.000000 4 1 0 -0.812082 -1.704124 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 723.9045111 6.6017059 6.5420452 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:16:19 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 29.9117571200 Hartrees. Leave Link 301 at Sun Aug 7 01:16:19 2005, MaxMem= 20000000 cpu: 0.1 (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 Sun Aug 7 01:16:20 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:16:20 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 Sun Aug 7 01:16:20 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=-0.229965745147285D+03 DIIS: error= 3.98D-04 at cycle 1. RMSDP=4.46D-05 MaxDP=9.07D-04 Cycle 2 Pass 1 IDiag 1: E=-0.229965750825170D+03 Delta-E= -0.000005677886 DIIS: error= 1.14D-04 at cycle 2. Coeff: 0.222D+00-0.122D+01 RMSDP=1.60D-05 MaxDP=2.33D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229965751355720D+03 Delta-E= -0.000000530550 DIIS: error= 2.45D-05 at cycle 3. Coeff:-0.855D-01 0.579D+00-0.149D+01 RMSDP=6.95D-06 MaxDP=1.32D-04 Cycle 4 Pass 1 IDiag 1: E=-0.229965751404657D+03 Delta-E= -0.000000048937 DIIS: error= 9.74D-06 at cycle 4. Coeff:-0.172D-01 0.107D+00-0.143D+00-0.947D+00 RMSDP=9.85D-07 MaxDP=1.82D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229965751406626D+03 Delta-E= -0.000000001969 DIIS: error= 4.38D-06 at cycle 5. Coeff: 0.158D-01-0.108D+00 0.301D+00-0.144D+00-0.106D+01 RMSDP=4.43D-07 MaxDP=6.70D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229965751406953D+03 Delta-E= -0.000000000326 DIIS: error= 2.19D-07 at cycle 6. Coeff:-0.275D-02 0.191D-01-0.570D-01 0.471D-01 0.213D+00-0.122D+01 RMSDP=6.29D-08 MaxDP=8.91D-07 Cycle 7 Pass 1 IDiag 1: E=-0.229965751406955D+03 Delta-E= -0.000000000002 DIIS: error= 3.92D-08 at cycle 7. Coeff:-0.486D-03 0.337D-02-0.956D-02 0.548D-02 0.341D-01-0.523D-01 Coeff:-0.981D+00 RMSDP=6.61D-09 MaxDP=1.03D-07 SCF Done: E(RHF) = -200.053994287 A.U. after 7 cycles Convg = 0.6609D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993699185409D+02 PE=-5.391545113305D+02 EE= 1.098188413827D+02 Leave Link 502 at Sun Aug 7 01:16:21 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 Sun Aug 7 01:16:21 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 = 0.1223442305D-01 E2= -0.5231750748D-01 alpha-beta T2 = 0.6462023068D-01 E2= -0.2808780905D+00 beta-beta T2 = 0.1223442305D-01 E2= -0.5231750748D-01 The integrals were generated 1 times. ANorm= 0.1043594307D+01 E2 = -0.3855131055D+00 EUMP2 = -0.20043950739248D+03 Leave Link 906 at Sun Aug 7 01:16:22 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= 3.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:16:22 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 Sun Aug 7 01:16:23 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 Sun Aug 7 01:16:23 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 Sun Aug 7 01:16:24 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.23127236D-01-1.25727435D+00 2.17941760D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000088516 0.000000000 -0.000035503 2 9 0.000033271 0.000000000 -0.000012125 3 1 -0.000124218 0.000000000 0.000026304 4 1 0.000002431 0.000000000 0.000021324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124218 RMS 0.000047375 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 2 F 1 0.000009( 1) 3 H 1 0.000008( 2) 2 -0.000223( 4) 4 H 2 0.000007( 3) 1 0.000036( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000223184 RMS 0.000092458 Leave Link 716 at Sun Aug 7 01:16:24 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 5 6 7 8 Trust test= 1.32D+00 RLast= 7.89D-03 DXMaxT set to 3.00D-01 The second derivative matrix: r1 r2 r3 a1 a2 r1 0.02317 r2 0.00078 0.62922 r3 0.00340 -0.00461 0.63950 a1 -0.02501 -0.00021 -0.00040 0.15403 a2 0.00230 0.00453 0.00367 0.01403 0.01311 Eigenvalues --- 0.00936 0.02100 0.15986 0.62751 0.64128 RFO step: Lambda=-4.72222334D-07. Quartic linear search produced a step of 0.84826. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 5.24545 0.00001 -0.00313 0.00052 -0.00261 5.24284 r2 1.76117 0.00001 -0.00004 0.00002 -0.00002 1.76115 r3 1.75656 0.00001 -0.00002 0.00001 -0.00001 1.75656 a1 0.14616 -0.00022 -0.00118 -0.00162 -0.00280 0.14336 a2 1.99360 0.00004 0.00580 -0.00040 0.00540 1.99900 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.005397 0.001800 NO RMS Displacement 0.002960 0.001200 NO Predicted change in Energy=-4.466591D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:16:24 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 2.774391( 1) 3 3 H 1 0.931960( 2) 2 8.214( 4) 4 4 H 2 0.929531( 3) 1 114.534( 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 2.774391 3 1 0 0.133150 0.000000 0.922399 4 1 0 -0.845606 0.000000 3.160368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.774391 0.000000 3 H 0.931960 1.856771 0.000000 4 H 3.271540 0.929531 2.442635 0.000000 Interatomic angles: F2-F1-H3= 8.214 F1-F2-H4=114.5344 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 0.035623 1.452614 0.000000 2 9 0 0.035623 -1.321776 0.000000 3 1 0 0.168773 0.530215 0.000000 4 1 0 -0.809983 -1.707754 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 728.2916965 6.6069204 6.5475226 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:16:24 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 29.9209962475 Hartrees. Leave Link 301 at Sun Aug 7 01:16:24 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 Sun Aug 7 01:16:24 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:16:25 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 Sun Aug 7 01:16:25 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=-0.229974986437747D+03 DIIS: error= 3.15D-04 at cycle 1. RMSDP=3.98D-05 MaxDP=7.18D-04 Cycle 2 Pass 1 IDiag 1: E=-0.229974990787334D+03 Delta-E= -0.000004349587 DIIS: error= 9.05D-05 at cycle 2. Coeff: 0.222D+00-0.122D+01 RMSDP=1.44D-05 MaxDP=1.85D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229974991191194D+03 Delta-E= -0.000000403860 DIIS: error= 1.93D-05 at cycle 3. Coeff:-0.887D-01 0.596D+00-0.151D+01 RMSDP=6.16D-06 MaxDP=1.06D-04 Cycle 4 Pass 1 IDiag 1: E=-0.229974991227471D+03 Delta-E= -0.000000036277 DIIS: error= 5.76D-06 at cycle 4. Coeff: 0.729D-02-0.566D-01 0.257D+00-0.121D+01 RMSDP=9.04D-07 MaxDP=1.50D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229974991228778D+03 Delta-E= -0.000000001307 DIIS: error= 2.86D-06 at cycle 5. Coeff: 0.152D-01-0.104D+00 0.299D+00-0.378D+00-0.831D+00 RMSDP=2.26D-07 MaxDP=3.75D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229974991228904D+03 Delta-E= -0.000000000126 DIIS: error= 2.09D-07 at cycle 6. Coeff:-0.221D-02 0.154D-01-0.488D-01 0.969D-01 0.106D+00-0.117D+01 RMSDP=5.77D-08 MaxDP=6.52D-07 Cycle 7 Pass 1 IDiag 1: E=-0.229974991228906D+03 Delta-E= -0.000000000002 DIIS: error= 3.33D-08 at cycle 7. Coeff:-0.200D-03 0.139D-02-0.356D-02 0.150D-02 0.127D-01 0.102D+00 Coeff:-0.111D+01 RMSDP=7.48D-09 MaxDP=1.00D-07 SCF Done: E(RHF) = -200.053994981 A.U. after 7 cycles Convg = 0.7479D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993701319140D+02 PE=-5.391733159992D+02 EE= 1.098281928563D+02 Leave Link 502 at Sun Aug 7 01:16:25 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 Sun Aug 7 01:16:25 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 = 0.1223439490D-01 E2= -0.5231835069D-01 alpha-beta T2 = 0.6461769401D-01 E2= -0.2808763615D+00 beta-beta T2 = 0.1223439490D-01 E2= -0.5231835069D-01 The integrals were generated 1 times. ANorm= 0.1043593064D+01 E2 = -0.3855130629D+00 EUMP2 = -0.20043950804433D+03 Leave Link 906 at Sun Aug 7 01:16:27 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= 3.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:16:27 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 Sun Aug 7 01:16:27 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 Sun Aug 7 01:16:28 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 Sun Aug 7 01:16:28 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.23557885D-01-1.26206543D+00-3.11937998D-34 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000079244 0.000000000 -0.000068845 2 9 0.000045554 0.000000000 0.000038203 3 1 -0.000119496 0.000000000 0.000025877 4 1 -0.000005302 0.000000000 0.000004765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119496 RMS 0.000049627 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 2 F 1 0.000043( 1) 3 H 1 0.000009( 2) 2 -0.000215( 4) 4 H 2 0.000007( 3) 1 0.000004( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000214802 RMS 0.000089554 Leave Link 716 at Sun Aug 7 01:16:28 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 7 8 9 Trust test= 1.46D+00 RLast= 6.62D-03 DXMaxT set to 3.00D-01 The second derivative matrix: r1 r2 r3 a1 a2 r1 0.02868 r2 0.00131 0.62923 r3 0.00380 -0.00460 0.63950 a1 -0.03483 0.00008 -0.00013 0.13484 a2 -0.00470 0.00354 0.00289 0.03668 0.01778 Eigenvalues --- 0.00544 0.02084 0.15496 0.62751 0.64128 RFO step: Lambda=-4.58979488D-07. Quartic linear search produced a step of 1.84484. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 5.24284 0.00004 -0.00482 0.00310 -0.00172 5.24112 r2 1.76115 0.00001 -0.00004 0.00002 -0.00002 1.76113 r3 1.75656 0.00001 -0.00001 0.00000 -0.00001 1.75655 a1 0.14336 -0.00021 -0.00517 -0.00020 -0.00537 0.13799 a2 1.99900 0.00000 0.00996 -0.00178 0.00818 2.00718 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.008178 0.001800 NO RMS Displacement 0.004443 0.001200 NO Predicted change in Energy=-7.150388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:16:28 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 2.773479( 1) 3 3 H 1 0.931951( 2) 2 7.906( 4) 4 4 H 2 0.929526( 3) 1 115.003( 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 2.773479 3 1 0 0.128192 0.000000 0.923092 4 1 0 -0.842417 0.000000 3.166357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.773479 0.000000 3 H 0.931951 1.854822 0.000000 4 H 3.276505 0.929526 2.444242 0.000000 Interatomic angles: F2-F1-H3= 7.9062 F1-F2-H4=115.0029 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 0.035711 1.452538 0.000000 2 9 0 0.035711 -1.320941 0.000000 3 1 0 0.163903 0.529446 0.000000 4 1 0 -0.806706 -1.713819 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 735.3762599 6.6092224 6.5503509 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:16:28 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 29.9264967950 Hartrees. Leave Link 301 at Sun Aug 7 01:16:28 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 Sun Aug 7 01:16:29 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:16:29 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 Sun Aug 7 01:16:29 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=-0.229980479931659D+03 DIIS: error= 4.85D-04 at cycle 1. RMSDP=6.46D-05 MaxDP=1.09D-03 Cycle 2 Pass 1 IDiag 1: E=-0.229980491213666D+03 Delta-E= -0.000011282007 DIIS: error= 1.37D-04 at cycle 2. Coeff: 0.222D+00-0.122D+01 RMSDP=2.34D-05 MaxDP=2.80D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229980492265873D+03 Delta-E= -0.000001052207 DIIS: error= 2.92D-05 at cycle 3. Coeff:-0.876D-01 0.590D+00-0.150D+01 RMSDP=9.96D-06 MaxDP=1.61D-04 Cycle 4 Pass 1 IDiag 1: E=-0.229980492359385D+03 Delta-E= -0.000000093512 DIIS: error= 7.65D-06 at cycle 4. Coeff: 0.664D-03-0.126D-01 0.145D+00-0.113D+01 RMSDP=1.38D-06 MaxDP=2.07D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229980492362737D+03 Delta-E= -0.000000003352 DIIS: error= 3.90D-06 at cycle 5. Coeff: 0.151D-01-0.104D+00 0.297D+00-0.319D+00-0.889D+00 RMSDP=4.26D-07 MaxDP=5.12D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229980492363140D+03 Delta-E= -0.000000000402 DIIS: error= 3.17D-07 at cycle 6. Coeff:-0.210D-02 0.147D-01-0.464D-01 0.828D-01 0.124D+00-0.117D+01 RMSDP=9.31D-08 MaxDP=1.17D-06 Cycle 7 Pass 1 IDiag 1: E=-0.229980492363145D+03 Delta-E= -0.000000000006 DIIS: error= 7.00D-08 at cycle 7. Coeff:-0.374D-03 0.259D-02-0.731D-02 0.703D-02 0.224D-01 0.274D-01 Coeff:-0.105D+01 RMSDP=1.24D-08 MaxDP=1.87D-07 Cycle 8 Pass 1 IDiag 1: E=-0.229980492363146D+03 Delta-E= 0.000000000000 DIIS: error= 2.79D-08 at cycle 8. Coeff:-0.197D-04 0.131D-03-0.181D-03-0.139D-02 0.122D-02 0.534D-01 Coeff:-0.282D+00-0.771D+00 RMSDP=1.93D-09 MaxDP=2.48D-08 SCF Done: E(RHF) = -200.053995568 A.U. after 8 cycles Convg = 0.1927D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993703257394D+02 PE=-5.391846673123D+02 EE= 1.098338492098D+02 Leave Link 502 at Sun Aug 7 01:16:30 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 Sun Aug 7 01:16:30 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 = 0.1223439827D-01 E2= -0.5231915937D-01 alpha-beta T2 = 0.6461539235D-01 E2= -0.2808749908D+00 beta-beta T2 = 0.1223439827D-01 E2= -0.5231915937D-01 The integrals were generated 1 times. ANorm= 0.1043591965D+01 E2 = -0.3855133095D+00 EUMP2 = -0.20043950887767D+03 Leave Link 906 at Sun Aug 7 01:16:31 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= 3.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:16:31 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 Sun Aug 7 01:16:32 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 Sun Aug 7 01:16:32 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 Sun Aug 7 01:16:33 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.24979452D-01-1.26926189D+00-2.28669915D-34 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000055765 0.000000000 -0.000090278 2 9 0.000049144 0.000000000 0.000080262 3 1 -0.000092524 0.000000000 0.000020737 4 1 -0.000012385 0.000000000 -0.000010722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092524 RMS 0.000049477 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 2 F 1 0.000070( 1) 3 H 1 0.000008( 2) 2 -0.000166( 4) 4 H 2 0.000007( 3) 1 -0.000026( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000166421 RMS 0.000074529 Leave Link 716 at Sun Aug 7 01:16:33 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 10 Trust test= 1.17D+00 RLast= 9.93D-03 DXMaxT set to 3.00D-01 The second derivative matrix: r1 r2 r3 a1 a2 r1 0.03349 r2 0.00160 0.62923 r3 0.00403 -0.00460 0.63950 a1 -0.03530 0.00059 0.00031 0.11186 a2 -0.01445 0.00265 0.00216 0.05102 0.02920 Eigenvalues --- 0.00460 0.02113 0.14876 0.62751 0.64128 RFO step: Lambda=-2.93773518D-07. Quartic linear search produced a step of 1.04959. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 5.24112 0.00007 -0.00181 0.00279 0.00098 5.24210 r2 1.76113 0.00001 -0.00002 0.00001 -0.00001 1.76112 r3 1.75655 0.00001 -0.00001 0.00000 -0.00001 1.75654 a1 0.13799 -0.00017 -0.00564 0.00042 -0.00522 0.13277 a2 2.00718 -0.00003 0.00858 -0.00128 0.00730 2.01448 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.007305 0.001800 NO RMS Displacement 0.004039 0.001200 NO Predicted change in Energy=-4.504355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:16:33 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 2.773999( 1) 3 3 H 1 0.931946( 2) 2 7.607( 4) 4 4 H 2 0.929520( 3) 1 115.421( 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 2.773999 3 1 0 0.123373 0.000000 0.923744 4 1 0 -0.839519 0.000000 3.173018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.773999 0.000000 3 H 0.931946 1.854364 0.000000 4 H 3.282200 0.929520 2.446711 0.000000 Interatomic angles: F2-F1-H3= 7.6072 F1-F2-H4=115.4215 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 0.035807 1.453138 0.000000 2 9 0 0.035807 -1.320862 0.000000 3 1 0 0.159180 0.529394 0.000000 4 1 0 -0.803711 -1.719880 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 741.9495210 6.6049484 6.5466690 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:16:33 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 29.9215545717 Hartrees. Leave Link 301 at Sun Aug 7 01:16:33 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 Sun Aug 7 01:16:33 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:16:34 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 Sun Aug 7 01:16:34 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=-0.229975540782697D+03 DIIS: error= 4.39D-04 at cycle 1. RMSDP=5.96D-05 MaxDP=9.74D-04 Cycle 2 Pass 1 IDiag 1: E=-0.229975550300994D+03 Delta-E= -0.000009518297 DIIS: error= 1.23D-04 at cycle 2. Coeff: 0.223D+00-0.122D+01 RMSDP=2.16D-05 MaxDP=2.51D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229975551192855D+03 Delta-E= -0.000000891861 DIIS: error= 2.61D-05 at cycle 3. Coeff:-0.839D-01 0.570D+00-0.149D+01 RMSDP=9.10D-06 MaxDP=1.43D-04 Cycle 4 Pass 1 IDiag 1: E=-0.229975551271684D+03 Delta-E= -0.000000078829 DIIS: error= 1.02D-05 at cycle 4. Coeff:-0.149D-01 0.918D-01-0.114D+00-0.963D+00 RMSDP=1.21D-06 MaxDP=1.70D-05 Cycle 5 Pass 1 IDiag 1: E=-0.229975551274745D+03 Delta-E= -0.000000003060 DIIS: error= 4.23D-06 at cycle 5. Coeff: 0.152D-01-0.105D+00 0.295D+00-0.160D+00-0.105D+01 RMSDP=5.33D-07 MaxDP=6.77D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229975551275262D+03 Delta-E= -0.000000000517 DIIS: error= 3.39D-07 at cycle 6. Coeff:-0.180D-02 0.127D-01-0.401D-01 0.477D-01 0.154D+00-0.117D+01 RMSDP=8.44D-08 MaxDP=1.07D-06 Cycle 7 Pass 1 IDiag 1: E=-0.229975551275267D+03 Delta-E= -0.000000000005 DIIS: error= 5.23D-08 at cycle 7. Coeff:-0.302D-03 0.207D-02-0.556D-02 0.697D-03 0.184D-01 0.102D+00 Coeff:-0.112D+01 RMSDP=1.31D-08 MaxDP=2.07D-07 Cycle 8 Pass 1 IDiag 1: E=-0.229975551275267D+03 Delta-E= 0.000000000000 DIIS: error= 9.23D-09 at cycle 8. Coeff: 0.734D-04-0.510D-03 0.147D-02-0.987D-03-0.535D-02 0.548D-02 Coeff: 0.164D+00-0.116D+01 RMSDP=2.05D-09 MaxDP=2.66D-08 SCF Done: E(RHF) = -200.053996704 A.U. after 8 cycles Convg = 0.2050D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993703513802D+02 PE=-5.391750847886D+02 EE= 1.098291821331D+02 Leave Link 502 at Sun Aug 7 01:16:34 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 Sun Aug 7 01:16:34 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 = 0.1223438938D-01 E2= -0.5231913765D-01 alpha-beta T2 = 0.6461484696D-01 E2= -0.2808744265D+00 beta-beta T2 = 0.1223438938D-01 E2= -0.5231913765D-01 The integrals were generated 1 times. ANorm= 0.1043591695D+01 E2 = -0.3855127018D+00 EUMP2 = -0.20043950940535D+03 Leave Link 906 at Sun Aug 7 01:16:36 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= 3.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:16:36 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 Sun Aug 7 01:16:36 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 Sun Aug 7 01:16:37 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 Sun Aug 7 01:16:37 2005, MaxMem= 20000000 cpu: 0.5 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.26481962D-01-1.27542012D+00-2.46189394D-36 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000031123 0.000000000 -0.000080058 2 9 0.000044422 0.000000000 0.000085820 3 1 -0.000060008 0.000000000 0.000014193 4 1 -0.000015537 0.000000000 -0.000019955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085820 RMS 0.000041990 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 2 F 1 0.000066( 1) 3 H 1 0.000006( 2) 2 -0.000108( 4) 4 H 2 0.000005( 3) 1 -0.000043( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000108060 RMS 0.000054717 Leave Link 716 at Sun Aug 7 01:16:37 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 6 7 8 9 10 11 Trust test= 1.17D+00 RLast= 9.03D-03 DXMaxT set to 3.00D-01 The second derivative matrix: r1 r2 r3 a1 a2 r1 0.03292 r2 0.00157 0.62923 r3 0.00401 -0.00460 0.63950 a1 -0.02959 0.00108 0.00072 0.09477 a2 -0.02070 0.00201 0.00160 0.05723 0.04081 Eigenvalues --- 0.00437 0.02120 0.14290 0.62750 0.64128 RFO step: Lambda=-1.41876831D-07. Quartic linear search produced a step of 0.72854. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 5.24210 0.00007 0.00072 0.00159 0.00230 5.24440 r2 1.76112 0.00001 -0.00001 0.00001 0.00000 1.76112 r3 1.75654 0.00001 -0.00001 0.00000 -0.00001 1.75653 a1 0.13277 -0.00011 -0.00380 0.00089 -0.00291 0.12986 a2 2.01448 -0.00004 0.00532 -0.00180 0.00352 2.01800 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.003518 0.001800 NO RMS Displacement 0.002287 0.001200 NO Predicted change in Energy=-1.858734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:16:37 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 2.775218( 1) 3 3 H 1 0.931947( 2) 2 7.440( 4) 4 4 H 2 0.929515( 3) 1 115.623( 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 2.775218 3 1 0 0.120683 0.000000 0.924100 4 1 0 -0.838106 0.000000 3.177185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.775218 0.000000 3 H 0.931947 1.855048 0.000000 4 H 3.285868 0.929515 2.448606 0.000000 Interatomic angles: F2-F1-H3= 7.4405 F1-F2-H4=115.623 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 0.035871 1.453912 0.000000 2 9 0 0.035871 -1.321306 0.000000 3 1 0 0.156554 0.529813 0.000000 4 1 0 -0.802235 -1.723273 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 745.2627394 6.5983089 6.5404023 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:16:37 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 29.9120570976 Hartrees. Leave Link 301 at Sun Aug 7 01:16:37 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 Sun Aug 7 01:16:38 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:16:38 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 Sun Aug 7 01:16:38 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=-0.229966052032068D+03 DIIS: error= 2.27D-04 at cycle 1. RMSDP=3.07D-05 MaxDP=4.71D-04 Cycle 2 Pass 1 IDiag 1: E=-0.229966054513191D+03 Delta-E= -0.000002481123 DIIS: error= 5.91D-05 at cycle 2. Coeff: 0.222D+00-0.122D+01 RMSDP=1.12D-05 MaxDP=1.25D-04 Cycle 3 Pass 1 IDiag 1: E=-0.229966054746844D+03 Delta-E= -0.000000233653 DIIS: error= 1.26D-05 at cycle 3. Coeff:-0.742D-01 0.518D+00-0.144D+01 RMSDP=4.55D-06 MaxDP=6.75D-05 Cycle 4 Pass 1 IDiag 1: E=-0.229966054767265D+03 Delta-E= -0.000000020420 DIIS: error= 7.06D-06 at cycle 4. Coeff:-0.272D-01 0.175D+00-0.307D+00-0.840D+00 RMSDP=6.80D-07 MaxDP=8.88D-06 Cycle 5 Pass 1 IDiag 1: E=-0.229966054768302D+03 Delta-E= -0.000000001038 DIIS: error= 2.30D-06 at cycle 5. Coeff: 0.145D-01-0.101D+00 0.279D+00 0.189D-01-0.121D+01 RMSDP=3.24D-07 MaxDP=3.96D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229966054768478D+03 Delta-E= -0.000000000175 DIIS: error= 2.01D-07 at cycle 6. Coeff:-0.841D-03 0.625D-02-0.220D-01 0.187D-01 0.133D+00-0.114D+01 RMSDP=4.21D-08 MaxDP=5.03D-07 Cycle 7 Pass 1 IDiag 1: E=-0.229966054768479D+03 Delta-E= -0.000000000002 DIIS: error= 3.09D-08 at cycle 7. Coeff:-0.417D-03 0.287D-02-0.769D-02-0.227D-02 0.295D-01 0.983D-01 Coeff:-0.112D+01 RMSDP=8.57D-09 MaxDP=1.39D-07 SCF Done: E(RHF) = -200.053997671 A.U. after 7 cycles Convg = 0.8567D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993702562733D+02 PE=-5.391562127121D+02 EE= 1.098199016702D+02 Leave Link 502 at Sun Aug 7 01:16:39 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 Sun Aug 7 01:16:39 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 = 0.1223438528D-01 E2= -0.5231861561D-01 alpha-beta T2 = 0.6461571308D-01 E2= -0.2808747301D+00 beta-beta T2 = 0.1223438528D-01 E2= -0.5231861561D-01 The integrals were generated 1 times. ANorm= 0.1043592106D+01 E2 = -0.3855119613D+00 EUMP2 = -0.20043950963219D+03 Leave Link 906 at Sun Aug 7 01:16:40 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= 3.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:16:40 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 Sun Aug 7 01:16:41 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 Sun Aug 7 01:16:41 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 Sun Aug 7 01:16:42 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.27461812D-01-1.27822518D+00-1.12896152D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000015869 0.000000000 -0.000053479 2 9 0.000035059 0.000000000 0.000064861 3 1 -0.000036819 0.000000000 0.000009304 4 1 -0.000014109 0.000000000 -0.000020686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064861 RMS 0.000029745 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 2 F 1 0.000044( 1) 3 H 1 0.000004( 2) 2 -0.000066( 4) 4 H 2 0.000004( 3) 1 -0.000043( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000066418 RMS 0.000037165 Leave Link 716 at Sun Aug 7 01:16:42 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 7 8 9 10 11 12 Trust test= 1.22D+00 RLast= 5.11D-03 DXMaxT set to 3.00D-01 The second derivative matrix: r1 r2 r3 a1 a2 r1 0.02655 r2 0.00123 0.62923 r3 0.00373 -0.00460 0.63951 a1 -0.01995 0.00159 0.00114 0.08038 a2 -0.02255 0.00141 0.00108 0.05991 0.05452 Eigenvalues --- 0.00447 0.02018 0.13675 0.62750 0.64128 RFO step: Lambda=-5.05438086D-08. Quartic linear search produced a step of 0.88609. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 5.24440 0.00004 0.00204 0.00020 0.00224 5.24664 r2 1.76112 0.00000 0.00000 0.00001 0.00001 1.76113 r3 1.75653 0.00000 -0.00001 0.00000 0.00000 1.75653 a1 0.12986 -0.00007 -0.00258 0.00102 -0.00156 0.12830 a2 2.01800 -0.00004 0.00312 -0.00182 0.00130 2.01930 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002238 0.001800 NO RMS Displacement 0.001351 0.001200 NO Predicted change in Energy=-9.260784D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:16:42 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 2.776402( 1) 3 3 H 1 0.931950( 2) 2 7.351( 4) 4 4 H 2 0.929513( 3) 1 115.698( 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 2.776402 3 1 0 0.119243 0.000000 0.924290 4 1 0 -0.837580 0.000000 3.179459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.776402 0.000000 3 H 0.931950 1.855946 0.000000 4 H 3.287932 0.929513 2.449754 0.000000 Interatomic angles: F2-F1-H3= 7.3512 F1-F2-H4=115.6976 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 0.035917 1.454568 0.000000 2 9 0 0.035917 -1.321834 0.000000 3 1 0 0.155160 0.530278 0.000000 4 1 0 -0.801663 -1.724891 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 746.6188768 6.5923904 6.5346913 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:16:42 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 29.9032062736 Hartrees. Leave Link 301 at Sun Aug 7 01:16:42 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 Sun Aug 7 01:16:42 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 7 01:16:43 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 Sun Aug 7 01:16:43 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=-0.229957203830420D+03 DIIS: error= 1.21D-04 at cycle 1. RMSDP=1.41D-05 MaxDP=2.28D-04 Cycle 2 Pass 1 IDiag 1: E=-0.229957204330472D+03 Delta-E= -0.000000500053 DIIS: error= 2.62D-05 at cycle 2. Coeff: 0.220D+00-0.122D+01 RMSDP=5.10D-06 MaxDP=6.69D-05 Cycle 3 Pass 1 IDiag 1: E=-0.229957204377902D+03 Delta-E= -0.000000047430 DIIS: error= 6.25D-06 at cycle 3. Coeff:-0.487D-01 0.380D+00-0.133D+01 RMSDP=1.92D-06 MaxDP=3.17D-05 Cycle 4 Pass 1 IDiag 1: E=-0.229957204381945D+03 Delta-E= -0.000000004043 DIIS: error= 4.13D-06 at cycle 4. Coeff:-0.341D-01 0.223D+00-0.381D+00-0.809D+00 RMSDP=4.38D-07 MaxDP=6.99D-06 Cycle 5 Pass 1 IDiag 1: E=-0.229957204382310D+03 Delta-E= -0.000000000365 DIIS: error= 8.70D-07 at cycle 5. Coeff: 0.123D-01-0.881D-01 0.232D+00 0.159D+00-0.131D+01 RMSDP=1.55D-07 MaxDP=1.92D-06 Cycle 6 Pass 1 IDiag 1: E=-0.229957204382349D+03 Delta-E= -0.000000000040 DIIS: error= 1.01D-07 at cycle 6. Coeff: 0.267D-03-0.120D-02-0.334D-02 0.144D-01 0.968D-01-0.111D+01 RMSDP=2.00D-08 MaxDP=2.19D-07 Cycle 7 Pass 1 IDiag 1: E=-0.229957204382350D+03 Delta-E= 0.000000000000 DIIS: error= 1.66D-08 at cycle 7. Coeff:-0.390D-03 0.276D-02-0.716D-02-0.549D-02 0.374D-01 0.374D-01 Coeff:-0.106D+01 RMSDP=4.45D-09 MaxDP=7.52D-08 SCF Done: E(RHF) = -200.053998109 A.U. after 7 cycles Convg = 0.4453D-08 -V/T = 2.0034 S**2 = 0.0000 KE= 1.993701390389D+02 PE=-5.391385093028D+02 EE= 1.098111658816D+02 Leave Link 502 at Sun Aug 7 01:16:43 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 Sun Aug 7 01:16:43 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 = 0.1223439948D-01 E2= -0.5231808449D-01 alpha-beta T2 = 0.6461694899D-01 E2= -0.2808754555D+00 beta-beta T2 = 0.1223439948D-01 E2= -0.5231808449D-01 The integrals were generated 1 times. ANorm= 0.1043592712D+01 E2 = -0.3855116245D+00 EUMP2 = -0.20043950973327D+03 Leave Link 906 at Sun Aug 7 01:16:44 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= 3.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. Leave Link 1002 at Sun Aug 7 01:16:45 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 Sun Aug 7 01:16:45 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 Sun Aug 7 01:16:46 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 Sun Aug 7 01:16:46 2005, MaxMem= 20000000 cpu: 0.6 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-6.28162094D-01-1.27918886D+00 2.19741394D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000006224 0.000000000 -0.000026307 2 9 0.000024097 0.000000000 0.000038062 3 1 -0.000019680 0.000000000 0.000005270 4 1 -0.000010641 0.000000000 -0.000017025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038062 RMS 0.000017268 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 F 2 F 1 0.000021( 1) 3 H 1 0.000003( 2) 2 -0.000036( 4) 4 H 2 0.000002( 3) 1 -0.000035( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000035561 RMS 0.000022166 Leave Link 716 at Sun Aug 7 01:16:46 2005, MaxMem= 20000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 8 9 10 11 12 13 Trust test= 1.09D+00 RLast= 3.02D-03 DXMaxT set to 3.00D-01 The second derivative matrix: r1 r2 r3 a1 a2 r1 0.01615 r2 0.00045 0.62923 r3 0.00310 -0.00460 0.63951 a1 -0.00743 0.00213 0.00156 0.06793 a2 -0.01499 0.00099 0.00068 0.05800 0.06723 Eigenvalues --- 0.00597 0.01748 0.12782 0.62749 0.64128 RFO step: Lambda=-1.90422241D-08. Quartic linear search produced a step of 0.65760. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 5.24664 0.00002 0.00147 -0.00030 0.00117 5.24781 r2 1.76113 0.00000 0.00000 0.00000 0.00001 1.76114 r3 1.75653 0.00000 0.00000 0.00000 0.00000 1.75653 a1 0.12830 -0.00004 -0.00102 0.00064 -0.00039 0.12791 a2 2.01930 -0.00004 0.00086 -0.00105 -0.00019 2.01911 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-2.874260D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 2.7764 -DE/DX = 0. ! ! r2 0.932 -DE/DX = 0. ! ! r3 0.9295 -DE/DX = 0. ! ! a1 7.3512 -DE/DX = 0. ! ! a2 115.6976 -DE/DX = 0. ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 7 01:16:46 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 2.776402( 1) 3 3 H 1 0.931950( 2) 2 7.351( 4) 4 4 H 2 0.929513( 3) 1 115.698( 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 2.776402 3 1 0 0.119243 0.000000 0.924290 4 1 0 -0.837580 0.000000 3.179459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.776402 0.000000 3 H 0.931950 1.855946 0.000000 4 H 3.287932 0.929513 2.449754 0.000000 Interatomic angles: F2-F1-H3= 7.3512 F1-F2-H4=115.6976 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 0.035917 1.454568 0.000000 2 9 0 0.035917 -1.321834 0.000000 3 1 0 0.155160 0.530278 0.000000 4 1 0 -0.801663 -1.724891 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 746.6188768 6.5923904 6.5346913 Isotopes: F-19,F-19,H-1,H-1 Leave Link 202 at Sun Aug 7 01:16:46 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 -- -26.35965 -26.28760 -1.64855 -1.57643 -0.81698 Alpha occ. eigenvalues -- -0.74928 -0.69558 -0.68834 -0.62534 -0.62526 Alpha virt. eigenvalues -- 0.15083 0.22876 0.26742 0.26959 0.32064 Alpha virt. eigenvalues -- 0.32515 0.36034 0.38643 0.44391 0.49136 Alpha virt. eigenvalues -- 1.13907 1.35574 1.72206 1.73031 1.75107 Alpha virt. eigenvalues -- 1.77769 1.78134 1.81870 1.84982 1.85835 Alpha virt. eigenvalues -- 1.92222 1.93021 1.95264 2.02576 2.09377 Alpha virt. eigenvalues -- 2.15720 2.15721 2.23283 2.83662 2.92844 Alpha virt. eigenvalues -- 2.96982 3.02160 3.04395 3.08685 3.95540 Alpha virt. eigenvalues -- 4.19600 4.92845 4.96715 Condensed to atoms (all electrons): 1 2 3 4 1 F 9.233725 -0.005187 0.242428 0.000305 2 F -0.005187 9.192805 0.004604 0.251640 3 H 0.242428 0.004604 0.288298 -0.001359 4 H 0.000305 0.251640 -0.001359 0.300309 Total atomic charges: 1 1 F -0.471271 2 F -0.443862 3 H 0.466028 4 H 0.449105 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F -0.005243 2 F 0.005243 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 162.5404 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.66079772 Y= -3.35735247 Z= 0.00000000 Tot= 3.74567279 Quadrupole moment (Debye-Ang): XX= -9.32183007 YY= -11.91456623 ZZ= -11.43733364 XY= 3.60385562 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= -1.93701842 YYY= -13.73726721 ZZZ= 0.00000000 XYY= -6.90000938 XXY= -3.88243040 XXZ= 0.00000000 XZZ= -0.17434640 YZZ= -0.48540287 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -6.91399277 YYYY= -125.61706474 ZZZZ= -7.49129911 XXXY= 1.19009350 XXXZ= 0.00000000 YYYX= 9.63039303 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -18.51584850 XXZZ= -2.62572639 YYZZ= -24.23579095 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= -0.45631849 N-N= 2.990320627359D+01 E-N=-5.391385095518D+02 KE= 1.993701390389D+02 Symmetry A' KE= 1.868639344819D+02 Symmetry A" KE= 1.250620455700D+01 Leave Link 601 at Sun Aug 7 01:16:46 2005, MaxMem= 20000000 cpu: 0.3 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\FOpt\RMP2-FC\6-31+G(d,p)\F2H2\USER\07-Aug-2005\1\\#P MP2/6-31+G(D,P) OPT=Z-MATRIX UNITS=AU\\(HF)2 MP2/6-31+G(d,p) Opt\\0,1 \F\F,1,r1\H,1,r2,2,a1\H,2,r3,1,a2,3,180.,0\\r1=2.77640193\r2=0.9319504 3\r3=0.92951349\a1=7.35117098\a2=115.69760128\\Version=x86-Linux-G98Re vA.7\State=1-A'\HF=-200.0539981\MP2=-200.4395097\RMSD=4.453e-09\RMSF=1 .727e-05\Dipole=-0.6281621,0.,1.2791889\PG=CS [SG(F2H2)]\\@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 0 minutes 59.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. 45.332u 14.400s 0:59.77 99.9% 0+0k 0+0io 62480pf+0w Files used were: ¹ç·× 0