%chk=C2H4F2-scan.chk %mem=6MW %nproc=1 #P HF/3-21G FORCE C2H4F2 Force calculation 0 1 C C 1 r1 F 2 r2 1 A1 H 2 r3 1 A2 3 D1 0 H 2 r3 1 A2 3 D2 0 F 1 r2 2 A1 3 D3 0 H 1 r3 2 A2 6 D1 0 H 1 r3 2 A2 6 D2 0 r1=1.5386 r2=1.39462 r3=1.11456 D1=120.47127 D2=-120.48305 A1=109.54214 D3=55.0 A2=110.09239 Entering Gaussian System, Link 0=g03 Input=C2H4F2-force.com Output=C2H4F2-force.log Initial command: /export/opt/gaussian/g03/l1.exe /export/Schneider/wschnei1/Gaussian/Gau-19690.inp -scrdir=/export/Schneider/wschnei1/Gaussian/ Entering Link 1 = /export/opt/gaussian/g03/l1.exe PID= 19691. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.01 13-Oct-2005 1-Oct-2007 ****************************************** %chk=C2H4F2-scan.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------- #P HF/3-21G FORCE ----------------- 1/10=7,30=1,38=1/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/10=7,30=1/3; 99//99; Leave Link 1 at Mon Oct 1 11:38:15 2007, MaxMem= 6291456 cpu: 0.1 (Enter /export/opt/gaussian/g03/l101.exe) ------------------------ C2H4F2 Force calculation ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 r1 F 2 r2 1 A1 H 2 r3 1 A2 3 D1 0 H 2 r3 1 A2 3 D2 0 F 1 r2 2 A1 3 D3 0 H 1 r3 2 A2 6 D1 0 H 1 r3 2 A2 6 D2 0 Variables: r1 1.5386 r2 1.39462 r3 1.11456 D1 120.47127 D2 -120.48305 A1 109.54214 D3 55. A2 110.09239 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 IAtWgt= 12 12 19 1 1 19 1 1 AtmWgt= 12.0000000 12.0000000 18.9984033 1.0078250 1.0078250 18.9984033 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 -9.4200000 0.0000000 0.0000000 -9.4200000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.6288670 2.7928460 2.7928460 2.6288670 2.7928460 2.7928460 Leave Link 101 at Mon Oct 1 11:38:16 2007, MaxMem= 6291456 cpu: 0.1 (Enter /export/opt/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.5386 estimate D2E/DX2 ! ! r2 1.3946 estimate D2E/DX2 ! ! r3 1.1146 estimate D2E/DX2 ! ! D1 120.4713 estimate D2E/DX2 ! ! D2 -120.4831 estimate D2E/DX2 ! ! A1 109.5421 estimate D2E/DX2 ! ! D3 55.0 estimate D2E/DX2 ! ! A2 110.0924 estimate D2E/DX2 ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Oct 1 11:38:16 2007, MaxMem= 6291456 cpu: 0.0 (Enter /export/opt/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.538600 3 9 0 1.314284 0.000000 2.005100 4 1 0 -0.530802 0.902157 1.921490 5 1 0 -0.530988 -0.902048 1.921490 6 9 0 0.753842 -1.076598 -0.466500 7 1 0 -1.043460 -0.082649 -0.382890 8 1 0 0.434353 0.952353 -0.382890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538600 0.000000 3 F 2.397451 1.394620 0.000000 4 H 2.188096 1.114560 2.055534 0.000000 5 H 2.188096 1.114560 2.055653 1.804206 0.000000 6 F 1.394620 2.397451 2.753538 3.356827 2.717307 7 H 1.114560 2.188096 3.356827 2.557896 2.498842 8 H 1.114560 2.188096 2.717307 2.498842 3.111408 6 7 8 6 F 0.000000 7 H 2.055534 0.000000 8 H 2.055653 1.804206 0.000000 Stoichiometry C2H4F2 Framework group C2[X(C2H4F2)] Deg. of freedom 10 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222855 0.736314 0.561776 2 6 0 -0.222855 -0.736314 0.561776 3 9 0 0.222855 -1.358613 -0.604008 4 1 0 0.197551 -1.263598 1.449173 5 1 0 -1.334261 -0.799976 0.616248 6 9 0 -0.222855 1.358613 -0.604008 7 1 0 -0.197551 1.263598 1.449173 8 1 0 1.334261 0.799976 0.616248 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6346479 5.3534935 4.4294564 Leave Link 202 at Mon Oct 1 11:38:16 2007, MaxMem= 6291456 cpu: 0.1 (Enter /export/opt/gaussian/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A symmetry. There are 22 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 72 primitive gaussians, 44 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.9630186299 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Oct 1 11:38:17 2007, MaxMem= 6291456 cpu: 0.1 (Enter /export/opt/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 44 RedAO= T NBF= 22 22 NBsUse= 44 1.00D-06 NBFU= 22 22 Leave Link 302 at Mon Oct 1 11:38:17 2007, MaxMem= 6291456 cpu: 0.1 (Enter /export/opt/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Oct 1 11:38:17 2007, MaxMem= 6291456 cpu: 0.0 (Enter /export/opt/gaussian/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -275.510801338300 Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Leave Link 401 at Mon Oct 1 11:38:17 2007, MaxMem= 6291456 cpu: 0.1 (Enter /export/opt/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 1360589. IEnd= 24490 IEndB= 24490 NGot= 6291456 MDV= 5795028 LenX= 5795028 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -275.337653372253 DIIS: error= 4.14D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -275.337653372253 IErMin= 1 ErrMin= 4.14D-02 ErrMax= 4.14D-02 EMaxC= 1.00D-01 BMatC= 1.61D-01 BMatP= 1.61D-01 IDIUse=3 WtCom= 5.86D-01 WtEn= 4.14D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.806 Goal= None Shift= 0.000 GapD= 0.806 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.21D-03 MaxDP=4.61D-02 OVMax= 5.10D-02 Cycle 2 Pass 1 IDiag 1: E= -275.407144270820 Delta-E= -0.069490898567 Rises=F Damp=F DIIS: error= 9.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -275.407144270820 IErMin= 2 ErrMin= 9.13D-03 ErrMax= 9.13D-03 EMaxC= 1.00D-01 BMatC= 7.56D-03 BMatP= 1.61D-01 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.13D-02 Coeff-Com: 0.806D-01 0.919D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.733D-01 0.927D+00 Gap= 0.759 Goal= None Shift= 0.000 RMSDP=1.79D-03 MaxDP=1.29D-02 DE=-6.95D-02 OVMax= 1.62D-02 Cycle 3 Pass 1 IDiag 1: E= -275.412412330738 Delta-E= -0.005268059919 Rises=F Damp=F DIIS: error= 2.79D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -275.412412330738 IErMin= 3 ErrMin= 2.79D-03 ErrMax= 2.79D-03 EMaxC= 1.00D-01 BMatC= 3.10D-04 BMatP= 7.56D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.79D-02 Coeff-Com: -0.184D-01 0.126D+00 0.893D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.179D-01 0.122D+00 0.896D+00 Gap= 0.746 Goal= None Shift= 0.000 RMSDP=3.47D-04 MaxDP=2.57D-03 DE=-5.27D-03 OVMax= 3.27D-03 Cycle 4 Pass 1 IDiag 1: E= -275.412715019483 Delta-E= -0.000302688745 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -275.412715019483 IErMin= 4 ErrMin= 3.34D-04 ErrMax= 3.34D-04 EMaxC= 1.00D-01 BMatC= 4.48D-06 BMatP= 3.10D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: 0.385D-02-0.422D-01-0.221D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.384D-02-0.421D-01-0.220D+00 0.126D+01 Gap= 0.747 Goal= None Shift= 0.000 RMSDP=9.27D-05 MaxDP=5.40D-04 DE=-3.03D-04 OVMax= 8.61D-04 Cycle 5 Pass 1 IDiag 1: E= -275.412723429140 Delta-E= -0.000008409657 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -275.412723429140 IErMin= 5 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 6.53D-07 BMatP= 4.48D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.193D-02-0.187D-01-0.101D+00 0.397D+00 0.721D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.193D-02-0.187D-01-0.101D+00 0.396D+00 0.721D+00 Gap= 0.747 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=9.56D-05 DE=-8.41D-06 OVMax= 1.21D-04 Cycle 6 Pass 1 IDiag 1: E= -275.412723967400 Delta-E= -0.000000538260 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -275.412723967400 IErMin= 6 ErrMin= 2.99D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 6.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.741D-03 0.814D-02 0.430D-01-0.222D+00-0.197D+00 0.137D+01 Coeff: -0.741D-03 0.814D-02 0.430D-01-0.222D+00-0.197D+00 0.137D+01 Gap= 0.747 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=4.62D-05 DE=-5.38D-07 OVMax= 1.01D-04 Cycle 7 Pass 1 IDiag 1: E= -275.412724060214 Delta-E= -0.000000092814 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -275.412724060214 IErMin= 7 ErrMin= 3.04D-06 ErrMax= 3.04D-06 EMaxC= 1.00D-01 BMatC= 8.14D-10 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-03-0.180D-02-0.949D-02 0.534D-01 0.330D-01-0.390D+00 Coeff-Com: 0.131D+01 Coeff: 0.156D-03-0.180D-02-0.949D-02 0.534D-01 0.330D-01-0.390D+00 Coeff: 0.131D+01 Gap= 0.747 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.56D-05 DE=-9.28D-08 OVMax= 1.58D-05 Cycle 8 Pass 1 IDiag 1: E= -275.412724062147 Delta-E= -0.000000001933 Rises=F Damp=F DIIS: error= 8.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -275.412724062147 IErMin= 8 ErrMin= 8.73D-07 ErrMax= 8.73D-07 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 8.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-04 0.468D-03 0.242D-02-0.139D-01-0.983D-02 0.111D+00 Coeff-Com: -0.455D+00 0.137D+01 Coeff: -0.399D-04 0.468D-03 0.242D-02-0.139D-01-0.983D-02 0.111D+00 Coeff: -0.455D+00 0.137D+01 Gap= 0.747 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=1.88D-06 DE=-1.93D-09 OVMax= 3.37D-06 Cycle 9 Pass 1 IDiag 1: E= -275.412724062217 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -275.412724062217 IErMin= 9 ErrMin= 2.60D-07 ErrMax= 2.60D-07 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 2.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04-0.141D-03-0.721D-03 0.418D-02 0.364D-02-0.366D-01 Coeff-Com: 0.161D+00-0.693D+00 0.156D+01 Coeff: 0.119D-04-0.141D-03-0.721D-03 0.418D-02 0.364D-02-0.366D-01 Coeff: 0.161D+00-0.693D+00 0.156D+01 Gap= 0.747 Goal= None Shift= 0.000 RMSDP=8.10D-08 MaxDP=4.43D-07 DE=-6.97D-11 OVMax= 1.25D-06 Cycle 10 Pass 1 IDiag 1: E= -275.412724062223 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -275.412724062223 IErMin=10 ErrMin= 3.09D-08 ErrMax= 3.09D-08 EMaxC= 1.00D-01 BMatC= 3.48D-14 BMatP= 1.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-05 0.384D-04 0.196D-03-0.114D-02-0.994D-03 0.103D-01 Coeff-Com: -0.463D-01 0.218D+00-0.583D+00 0.140D+01 Coeff: -0.324D-05 0.384D-04 0.196D-03-0.114D-02-0.994D-03 0.103D-01 Coeff: -0.463D-01 0.218D+00-0.583D+00 0.140D+01 Gap= 0.747 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=7.92D-08 DE=-6.20D-12 OVMax= 2.02D-07 Cycle 11 Pass 1 IDiag 1: E= -275.412724062223 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.54D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -275.412724062223 IErMin=11 ErrMin= 3.54D-09 ErrMax= 3.54D-09 EMaxC= 1.00D-01 BMatC= 6.57D-16 BMatP= 3.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-06-0.512D-05-0.263D-04 0.153D-03 0.141D-03-0.144D-02 Coeff-Com: 0.650D-02-0.326D-01 0.936D-01-0.326D+00 0.126D+01 Coeff: 0.428D-06-0.512D-05-0.263D-04 0.153D-03 0.141D-03-0.144D-02 Coeff: 0.650D-02-0.326D-01 0.936D-01-0.326D+00 0.126D+01 Gap= 0.747 Goal= None Shift= 0.000 RMSDP=1.70D-09 MaxDP=1.01D-08 DE=-1.71D-13 OVMax= 2.73D-08 SCF Done: E(RHF) = -275.412724062 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0036 S**2 = 0.0000 KE= 2.744336822553D+02 PE=-9.083620794442D+02 EE= 2.315526544968D+02 Leave Link 502 at Mon Oct 1 11:38:18 2007, MaxMem= 6291456 cpu: 0.2 (Enter /export/opt/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -26.13973 -26.13966 -11.27627 -11.27587 -1.57721 Alpha occ. eigenvalues -- -1.56363 -1.03981 -0.86820 -0.71762 -0.71564 Alpha occ. eigenvalues -- -0.67682 -0.65163 -0.63792 -0.59835 -0.53455 Alpha occ. eigenvalues -- -0.50644 -0.49220 Alpha virt. eigenvalues -- 0.25452 0.28640 0.30047 0.30616 0.35374 Alpha virt. eigenvalues -- 0.38961 0.42933 0.92620 0.93884 0.98392 Alpha virt. eigenvalues -- 0.98563 1.03018 1.11080 1.18947 1.27184 Alpha virt. eigenvalues -- 1.29120 1.33012 1.76680 2.17672 2.32314 Alpha virt. eigenvalues -- 2.35080 2.39764 2.45658 2.48676 2.49323 Alpha virt. eigenvalues -- 3.96906 4.00605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.084391 0.173999 -0.029623 -0.045900 -0.050325 0.208811 2 C 0.173999 5.084391 0.208811 0.325984 0.349850 -0.029623 3 F -0.029623 0.208811 9.264967 -0.025985 -0.026308 0.000005 4 H -0.045900 0.325984 -0.025985 0.581260 -0.035829 0.001034 5 H -0.050325 0.349850 -0.026308 -0.035829 0.545287 0.000305 6 F 0.208811 -0.029623 0.000005 0.001034 0.000305 9.264967 7 H 0.325984 -0.045900 0.001034 0.004424 -0.000883 -0.025985 8 H 0.349850 -0.050325 0.000305 -0.000883 0.003407 -0.026308 7 8 1 C 0.325984 0.349850 2 C -0.045900 -0.050325 3 F 0.001034 0.000305 4 H 0.004424 -0.000883 5 H -0.000883 0.003407 6 F -0.025985 -0.026308 7 H 0.581260 -0.035829 8 H -0.035829 0.545287 Mulliken atomic charges: 1 1 C -0.017187 2 C -0.017187 3 F -0.393206 4 H 0.195896 5 H 0.214496 6 F -0.393206 7 H 0.195896 8 H 0.214496 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.393206 2 C 0.393206 3 F -0.393206 4 H 0.000000 5 H 0.000000 6 F -0.393206 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 282.9046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.5652 Tot= 3.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5200 YY= -26.0922 ZZ= -22.3948 XY= 1.5755 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8157 YY= -2.7565 ZZ= 0.9409 XY= 1.5755 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.2623 XYY= 0.0000 XXY= 0.0000 XXZ= -2.4370 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.2277 XYZ= -0.6237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.1856 YYYY= -182.8521 ZZZZ= -75.3629 XXXY= 1.3532 XXXZ= 0.0000 YYYX= 1.2880 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.1813 XXZZ= -19.2364 YYZZ= -41.9564 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5221 N-N= 1.269630186299D+02 E-N=-9.083620794197D+02 KE= 2.744336822553D+02 Symmetry A KE= 1.384370395971D+02 Symmetry B KE= 1.359966426582D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Oct 1 11:38:18 2007, MaxMem= 6291456 cpu: 0.2 (Enter /export/opt/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Oct 1 11:38:18 2007, MaxMem= 6291456 cpu: 0.1 (Enter /export/opt/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Oct 1 11:38:19 2007, MaxMem= 6291456 cpu: 0.0 (Enter /export/opt/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Oct 1 11:38:19 2007, MaxMem= 6291456 cpu: 0.2 (Enter /export/opt/gaussian/g03/l716.exe) Dipole =-2.66453526D-15-3.86357613D-14 1.40266503D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013479672 0.024266894 -0.001541149 2 6 -0.027609898 -0.002877018 0.001541149 3 9 0.001801362 0.001666457 0.000341008 4 1 0.010848497 -0.018142889 -0.009849991 5 1 0.013850563 0.017222166 -0.008173891 6 9 -0.000331863 -0.002431429 -0.000341008 7 1 0.021084227 0.001519765 0.009849991 8 1 -0.006163216 -0.021223946 0.008173891 ------------------------------------------------------------------- Cartesian Forces: Max 0.027609898 RMS 0.012510753 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.016142( 1) 3 F 2 0.001812( 2) 1 -0.000741( 8) 4 H 2 -0.023236( 3) 1 -0.004189( 9) 3 -0.000296( 14) 0 5 H 2 -0.023345( 4) 1 -0.000346( 10) 3 0.006329( 15) 0 6 F 1 0.001812( 5) 2 -0.000741( 11) 3 0.010172( 16) 0 7 H 1 -0.023236( 6) 2 -0.004189( 12) 6 -0.000296( 17) 0 8 H 1 -0.023345( 7) 2 -0.000346( 13) 6 0.006329( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023345004 RMS 0.012149692 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.656209D+00 2 -0.859932D-01 0.707719D+00 3 -0.197883D-01 0.282685D-01 0.598077D+00 4 -0.103899D+00 0.629923D-02 -0.335119D-02 0.771580D+00 5 0.627123D-02 -0.950973D-01 0.479015D-02 -0.520937D-02 0.592348D+00 6 0.584603D-02 0.238794D-05 -0.286433D+00 0.345064D-01 0.450316D-05 7 0.109367D-01 0.000000D+00 0.000000D+00 -0.421344D+00 -0.111741D-05 8 -0.975187D-04 0.597488D-03 0.000000D+00 0.110930D-05 -0.506563D-01 9 -0.308123D-01 0.000000D+00 0.000000D+00 -0.123666D+00 0.314811D-05 10 0.301179D-02 -0.350151D-02 0.000000D+00 -0.130768D+00 0.989681D-01 11 -0.352508D-02 0.695400D-02 0.000000D+00 0.931384D-01 -0.231330D+00 12 0.124810D-01 -0.212390D-01 0.000000D+00 0.445737D-01 -0.745949D-01 13 0.280251D-02 0.350216D-02 0.000000D+00 -0.130799D+00 -0.989913D-01 14 0.364991D-02 0.695269D-02 0.000000D+00 -0.931651D-01 -0.231289D+00 15 0.124853D-01 0.212366D-01 0.000000D+00 0.445856D-01 0.745873D-01 16 -0.172609D+00 0.174167D+00 0.725983D-01 0.404482D-02 -0.492327D-02 17 0.174165D+00 -0.299392D+00 -0.103677D+00 -0.482578D-02 0.748938D-02 18 0.709343D-01 -0.101299D+00 -0.108655D+00 0.176733D-01 -0.252399D-01 19 -0.288507D+00 -0.173118D-01 -0.803396D-01 0.895847D-02 0.638830D-03 20 -0.114820D-01 -0.735912D-01 -0.363581D-02 0.662400D-03 0.100732D-02 21 -0.866710D-01 -0.627325D-02 -0.101492D+00 -0.245568D-01 -0.195838D-02 22 -0.107945D+00 -0.771622D-01 0.308808D-01 0.222695D-02 0.324690D-02 23 -0.829884D-01 -0.254143D+00 0.742544D-01 0.309915D-02 0.752825D-02 24 0.355251D-01 0.793039D-01 -0.101497D+00 0.102347D-01 0.224081D-01 6 7 8 9 10 6 0.598077D+00 7 -0.126568D+00 0.418589D+00 8 0.223825D-05 0.000000D+00 0.355350D-01 9 -0.108655D+00 0.131427D+00 0.000000D+00 0.949667D-01 10 0.431026D-01 -0.409084D-02 0.207206D-01 0.115252D-01 0.116202D+00 11 -0.678958D-01 -0.137607D-02 0.722808D-02 0.387683D-02 -0.102145D+00 12 -0.101492D+00 -0.242889D-02 0.116945D-01 0.684298D-02 -0.435451D-01 13 0.431132D-01 -0.409110D-02 -0.207174D-01 0.115260D-01 0.157446D-01 14 0.678866D-01 0.137686D-02 0.723075D-02 -0.387907D-02 -0.139723D-01 15 -0.101497D+00 -0.242974D-02 -0.116957D-01 0.684537D-02 -0.110828D-01 16 0.000000D+00 0.000000D+00 -0.339089D-03 0.000000D+00 0.366959D-03 17 0.000000D+00 0.000000D+00 -0.237432D-03 0.000000D+00 0.256947D-03 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 -0.410398D-04 0.000000D+00 0.444129D-04 20 0.000000D+00 0.000000D+00 0.518139D-03 0.000000D+00 -0.560725D-03 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.472899D-03 0.000000D+00 -0.511767D-03 23 0.000000D+00 0.000000D+00 -0.215681D-03 0.000000D+00 0.233409D-03 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.229681D+00 12 0.740781D-01 0.863118D-01 13 0.139665D-01 -0.110807D-01 0.116243D+00 14 -0.124911D-01 0.100614D-01 0.102170D+00 0.229638D+00 15 -0.100591D-01 0.833703D-02 -0.435584D-01 -0.740690D-01 0.863148D-01 16 0.215907D-03 0.000000D+00 -0.366914D-03 0.215983D-03 0.000000D+00 17 0.151180D-03 0.000000D+00 -0.256916D-03 0.151233D-03 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.261312D-04 0.000000D+00 -0.444076D-04 0.261404D-04 0.000000D+00 20 -0.329914D-03 0.000000D+00 0.560657D-03 -0.330029D-03 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 -0.301108D-03 0.000000D+00 0.511705D-03 -0.301214D-03 0.000000D+00 23 0.137331D-03 0.000000D+00 -0.233380D-03 0.137379D-03 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.161556D+00 17 -0.179977D+00 0.292569D+00 18 -0.753841D-01 0.107658D+00 0.949667D-01 19 -0.558471D-02 -0.242209D-02 -0.343489D-02 0.288332D+00 20 0.196746D-01 0.872195D-02 0.116646D-01 0.183819D-01 0.575511D-01 21 0.109727D-01 0.471804D-02 0.684298D-02 0.856576D-01 0.681938D-02 22 0.125930D-01 0.130592D-01 -0.978856D-02 -0.319911D-02 -0.272368D-01 23 -0.903501D-02 -0.945338D-02 0.721656D-02 0.701949D-03 0.645260D-02 24 -0.818694D-02 -0.869872D-02 0.684537D-02 -0.188315D-02 -0.148482D-01 21 22 23 24 21 0.863118D-01 22 0.145975D-01 0.963239D-01 23 -0.330579D-02 0.882223D-01 0.249557D+00 24 0.833703D-02 -0.356897D-01 -0.781652D-01 0.863148D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.286433D+00 2 0.000000D+00 0.465239D+00 3 0.000000D+00 0.000000D+00 0.321220D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.321220D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.465239D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.321220D+00 7 0.000000D+00 0.321220D+00 8 0.000000D+00 0.000000D+00 0.335592D+00 9 0.000000D+00 0.000000D+00 0.429179D-01 0.243452D+00 10 0.000000D+00 0.000000D+00 0.429329D-01 0.419330D-01 0.243467D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 -0.658231D-01 -0.153713D-03 0.650031D-01 15 0.000000D+00 0.000000D+00 0.658299D-01 -0.650031D-01 0.160728D-03 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.335592D+00 12 0.429179D-01 0.243452D+00 13 0.429329D-01 0.419330D-01 0.243467D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.219482D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 -0.106110D+00 0.219470D+00 16 0.000000D+00 -0.179261D-04 0.179476D-04 0.766030D-02 0.766030D-02 17 -0.658231D-01 -0.153713D-03 0.650031D-01 0.255343D-02 0.255343D-02 18 0.658299D-01 -0.650031D-01 0.160728D-03 0.255343D-02 0.255343D-02 16 17 18 16 0.229829D-01 17 0.762973D-02 0.219482D+00 18 0.762970D-02 -0.106110D+00 0.219470D+00 Leave Link 716 at Mon Oct 1 11:38:20 2007, MaxMem= 6291456 cpu: 0.0 (Enter /export/opt/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: r1 r2 r3 D1 D2 r1 0.28643 r2 0.00000 0.93048 r3 0.00000 0.00000 1.28488 D1 0.00000 0.00000 0.00000 0.44407 D2 0.00000 0.00000 0.00000 -0.20711 0.44405 A1 0.00000 0.00000 0.00000 -0.13165 0.13166 D3 0.00000 0.00000 0.00000 0.01529 0.01529 A2 0.00000 0.00000 0.00000 0.12970 -0.12968 A1 D3 A2 A1 0.67118 D3 0.00000 0.02298 A2 0.17170 0.00000 1.14157 Eigenvalues --- 0.02082 0.23911 0.28643 0.39067 0.84763 Eigenvalues --- 0.93048 1.22563 1.28488 Quadratic step=4.567D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.182D-02. Angle between NR and scaled steps= 6.38 degrees. Angle between quadratic step and forces= 68.23 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.90753 -0.01614 0.00000 -0.05412 -0.05412 2.85341 r2 2.63545 0.00362 0.00000 0.00385 0.00385 2.63930 r3 2.10621 -0.09316 0.00000 -0.07185 -0.07185 2.03437 D1 2.10262 -0.00059 0.00000 -0.00334 -0.00334 2.09928 D2 -2.10283 0.01266 0.00000 0.01663 0.01663 -2.08619 A1 1.91187 -0.00148 0.00000 -0.00479 -0.00479 1.90709 D3 0.95993 0.01017 0.00000 0.28641 0.28641 1.24634 A2 1.92147 -0.00907 0.00000 -0.00490 -0.00490 1.91657 Item Value Threshold Converged? Maximum Force 0.093161 0.000450 NO RMS Force 0.034098 0.000300 NO Maximum Displacement 0.286410 0.001800 NO RMS Displacement 0.106343 0.001200 NO Predicted change in Energy=-5.913751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Oct 1 11:38:20 2007, MaxMem= 6291456 cpu: 0.0 (Enter /export/opt/gaussian/g03/l9999.exe) 1\1\GINC-SAND_MASTER\Force\RHF\3-21G\C2H4F2\WSCHNEI1\01-Oct-2007\1\\#P HF/3-21G FORCE\\C2H4F2 Force calculation\\0,1\C\C,1,r1\F,2,r2,1,A1\H, 2,r3,1,A2,3,D1,0\H,2,r3,1,A2,3,D2,0\F,1,r2,2,A1,3,D3,0\H,1,r3,2,A2,6,D 1,0\H,1,r3,2,A2,6,D2,0\\r1=1.5386\r2=1.39462\r3=1.11456\D1=120.47127\D 2=-120.48305\A1=109.54214\D3=55.\A2=110.09239\\Version=AM64L-G03RevD.0 1\State=1-A\HF=-275.4127241\RMSD=1.698e-09\RMSF=1.251e-02\Thermal=0.\D ipole=-1.2441791,0.6476786,0.\PG=C02 [X(C2H4F2)]\\@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 03 at Mon Oct 1 11:38:20 2007.