Entering Gaussian System, Link 0=g03 Initial command: /home/gaussian/g03/l1.exe /disk2/scratch2/Gau-3420.inp -scrdir=/disk2/scratch2/ Entering Link 1 = /home/gaussian/g03/l1.exe PID= 3421. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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. 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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 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 22-Jun-2005 ********************************************* ---------------------------- # b3lyp/6-31+g* opt=z-matrix ---------------------------- 1/10=7,14=-1,18=40,26=3,38=1/1,3; 2/17=6,18=5,29=3,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3; 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=7,14=-1,18=40/3(1); 99//99; 2/29=3/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=40/3(-5); 2/29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- jorgensen surface F- + CH3F ID b3lyp/6-31+G* -------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C F 1 B1 H 1 B2 2 A1 H 1 B2 2 A1 3 120. 0 H 1 B2 2 A1 3 -120. 0 X 1 1.5 2 90. 3 180. 0 F 1 B6 6 90. 2 180. 0 Variables: B1 1.415 B2 1.077 B6 2.68 A1 108.15794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.415 estimate D2E/DX2 ! ! B2 1.077 estimate D2E/DX2 ! ! B6 2.68 estimate D2E/DX2 ! ! A1 108.1579 estimate D2E/DX2 ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 F 1 1.415000( 1) 3 3 H 1 1.077000( 2) 2 108.158( 7) 4 4 H 1 1.077000( 3) 2 108.158( 8) 3 120.000( 12) 0 5 5 H 1 1.077000( 4) 2 108.158( 9) 3 -120.000( 13) 0 6 X 1 1.500000( 5) 2 90.000( 10) 3 180.000( 14) 0 7 6 F 1 2.680000( 6) 6 90.000( 11) 2 180.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.415000 3 1 0 1.023367 0.000000 -0.335634 4 1 0 -0.511683 -0.886261 -0.335634 5 1 0 -0.511683 0.886261 -0.335634 6 -1 0 -1.500000 0.000000 0.000000 7 9 0 0.000000 0.000000 -2.680000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.415000 0.000000 3 H 1.077000 2.027806 0.000000 4 H 1.077000 2.027806 1.772523 0.000000 5 H 1.077000 2.027806 1.772523 1.772523 0.000000 6 X 1.500000 2.062092 2.545590 1.369262 1.369262 7 F 2.680000 4.095000 2.557994 2.557994 2.557994 6 7 6 X 0.000000 7 F 3.071221 0.000000 Interatomic angles: F2-C1-H3=108.1579 F2-C1-H4=108.1579 H3-C1-H4=110.752 F2-C1-H5=108.1579 H3-C1-H5=110.752 H4-C1-H5=110.752 F2-C1-X6= 90. H3-C1-X6=161.8421 H4-C1-X6= 61.6341 H5-C1-X6= 61.6341 F2-C1-F7=180. H3-C1-F7= 71.8421 H4-C1-F7= 71.8421 H5-C1-F7= 71.8421 X6-C1-F7= 90. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.458959 2 9 0 0.000000 0.000000 -1.873959 3 1 0 0.000000 1.023367 -0.123326 4 1 0 -0.886261 -0.511683 -0.123326 5 1 0 0.886261 -0.511683 -0.123326 6 9 0 0.000000 0.000000 2.221041 --------------------------------------------------------------------- Rotational constants (GHZ): 159.6056889 3.0706450 3.0706450 Standard basis: 6-31+G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 63 basis functions, 108 primitive gaussians, 63 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 63.6958127907 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 63 RedAO= T NBF= 46 17 NBsUse= 63 1.00D-06 NBFU= 46 17 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. 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. Keep R1 integrals in memory in canonical form, NReq= 2673770. SCF Done: E(RB+HF-LYP) = -239.631623618 A.U. after 12 cycles Convg = 0.6607D-08 -V/T = 2.0078 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.53277 -24.29821 -10.07545 -1.02689 -0.73302 Alpha occ. eigenvalues -- -0.52723 -0.31783 -0.31395 -0.31395 -0.18588 Alpha occ. eigenvalues -- -0.18588 -0.02029 -0.01919 -0.01919 Alpha virt. eigenvalues -- 0.14925 0.19565 0.19565 0.20530 0.32398 Alpha virt. eigenvalues -- 0.35799 0.36289 0.36289 0.39607 0.39607 Alpha virt. eigenvalues -- 0.43545 0.45166 0.49621 0.49621 0.52850 Alpha virt. eigenvalues -- 0.60816 0.81491 0.81491 0.94999 1.07851 Alpha virt. eigenvalues -- 1.07851 1.24133 1.41305 1.59097 1.59097 Alpha virt. eigenvalues -- 1.75951 1.75951 1.76443 1.84713 1.84713 Alpha virt. eigenvalues -- 1.87256 1.98246 1.98246 2.12393 2.13742 Alpha virt. eigenvalues -- 2.21760 2.21760 2.22120 2.22120 2.26868 Alpha virt. eigenvalues -- 2.36298 2.40291 2.40291 2.56371 2.56371 Alpha virt. eigenvalues -- 3.26858 4.49437 4.96656 5.29358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058797 0.002323 0.408168 0.408168 0.408168 0.003406 2 F 0.002323 9.538277 -0.051427 -0.051427 -0.051427 0.007156 3 H 0.408168 -0.051427 0.503607 -0.028287 -0.028287 -0.009232 4 H 0.408168 -0.051427 -0.028287 0.503607 -0.028287 -0.009232 5 H 0.408168 -0.051427 -0.028287 -0.028287 0.503607 -0.009232 6 F 0.003406 0.007156 -0.009232 -0.009232 -0.009232 9.951006 Mulliken atomic charges: 1 1 C -0.289028 2 F -0.393474 3 H 0.205458 4 H 0.205458 5 H 0.205458 6 F -0.933873 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.327347 2 F -0.393474 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 F -0.933873 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 353.3860 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -7.1758 Tot= 7.1758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6101 YY= -19.6101 ZZ= -49.6588 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.0162 YY= 10.0162 ZZ= -20.0324 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6430 ZZZ= -48.0233 XYY= 0.0000 XXY= -0.6430 XXZ= -3.5027 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.5027 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.7390 YYYY= -26.7390 ZZZZ= -493.5925 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0201 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.9130 XXZZ= -64.7462 YYZZ= -64.7462 XXYZ= 0.0201 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.369581279070D+01 E-N=-7.032560230664D+02 KE= 2.377842630913D+02 Symmetry A' KE= 2.237028672987D+02 Symmetry A" KE= 1.408139579263D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.008648674 2 9 0.000000000 0.000000000 0.020163239 3 1 0.006999968 0.000000000 -0.004152808 4 1 -0.003499984 -0.006062150 -0.004152808 5 1 -0.003499984 0.006062150 -0.004152808 6 9 0.000000000 0.000000000 0.000943859 ------------------------------------------------------------------- Cartesian Forces: Max 0.020163239 RMS 0.006150803 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 F 1 0.020163( 1) 3 H 1 0.007946( 2) 2 0.003591( 7) 4 H 1 0.007946( 3) 2 0.003591( 8) 3 0.000000( 12) 0 5 H 1 0.007946( 4) 2 0.003591( 9) 3 0.000000( 13) 0 X 1 0.000000( 5) 2 0.000000( 10) 3 0.000000( 14) 0 6 F 1 -0.000944( 6) 6 0.000000( 11) 2 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020163239 RMS 0.006509142 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: B1 B2 B6 A1 B1 0.43222 B2 0.00000 1.09078 B6 0.00000 0.00000 0.02752 A1 0.00000 0.00000 0.00000 1.41473 Eigenvalues --- 0.02752 0.43222 1.09078 1.41473 RFO step: Lambda=-1.56994910D-03. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.67396 0.02016 0.00000 0.04648 0.04648 2.72044 B2 2.03524 0.02384 0.00000 0.02182 0.02182 2.05706 B6 5.06447 -0.00094 0.00000 -0.03245 -0.03245 5.03201 A1 1.88771 0.01077 0.00000 0.00761 0.00761 1.89532 Item Value Threshold Converged? Maximum Force 0.023837 0.000450 NO RMS Force 0.016521 0.000300 NO Maximum Displacement 0.046481 0.001800 NO RMS Displacement 0.030609 0.001200 NO Predicted change in Energy=-7.879163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 F 1 1.439597( 1) 3 3 H 1 1.088547( 2) 2 108.594( 7) 4 4 H 1 1.088547( 3) 2 108.594( 8) 3 120.000( 12) 0 5 5 H 1 1.088547( 4) 2 108.594( 9) 3 -120.000( 13) 0 6 X 1 1.500000( 5) 2 90.000( 10) 3 180.000( 14) 0 7 6 F 1 2.662827( 6) 6 90.000( 11) 2 180.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.439597 3 1 0 1.031728 0.000000 -0.347091 4 1 0 -0.515864 -0.893503 -0.347091 5 1 0 -0.515864 0.893503 -0.347091 6 -1 0 -1.500000 0.000000 0.000000 7 9 0 0.000000 0.000000 -2.662827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.439597 0.000000 3 H 1.088547 2.063181 0.000000 4 H 1.088547 2.063181 1.787006 0.000000 5 H 1.088547 2.063181 1.787006 1.787006 0.000000 6 X 1.500000 2.079048 2.555410 1.373806 1.373806 7 F 2.662827 4.102424 2.535173 2.535173 2.535173 6 7 6 X 0.000000 7 F 3.056248 0.000000 Interatomic angles: F2-C1-H3=108.5938 F2-C1-H4=108.5938 H3-C1-H4=110.3342 F2-C1-H5=108.5938 H3-C1-H5=110.3342 H4-C1-H5=110.3342 F2-C1-X6= 90. H3-C1-X6=161.4062 H4-C1-X6= 61.7122 H5-C1-X6= 61.7122 F2-C1-F7=180. H3-C1-F7= 71.4062 H4-C1-F7= 71.4062 H5-C1-F7= 71.4062 X6-C1-F7= 90. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.446309 2 9 0 0.000000 0.000000 -1.885906 3 1 0 0.000000 1.031728 -0.099219 4 1 0 -0.893503 -0.515864 -0.099219 5 1 0 0.893503 -0.515864 -0.099219 6 9 0 0.000000 0.000000 2.216518 --------------------------------------------------------------------- Rotational constants (GHZ): 157.0290319 3.0641909 3.0641909 Standard basis: 6-31+G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 63 basis functions, 108 primitive gaussians, 63 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 63.2289798332 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 63 RedAO= T NBF= 46 17 NBsUse= 63 1.00D-06 NBFU= 46 17 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 2673770. SCF Done: E(RB+HF-LYP) = -239.632485829 A.U. after 9 cycles Convg = 0.4465D-08 -V/T = 2.0082 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.007516350 2 9 0.000000000 0.000000000 0.004562803 3 1 -0.000417064 0.000000000 0.000658477 4 1 0.000208532 0.000361188 0.000658477 5 1 0.000208532 -0.000361188 0.000658477 6 9 0.000000000 0.000000000 0.000978115 ------------------------------------------------------------------- Cartesian Forces: Max 0.007516350 RMS 0.002109423 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 F 1 0.004563( 1) 3 H 1 -0.000605( 2) 2 -0.001010( 7) 4 H 1 -0.000605( 3) 2 -0.001010( 8) 3 0.000000( 12) 0 5 H 1 -0.000605( 4) 2 -0.001010( 9) 3 0.000000( 13) 0 X 1 0.000000( 5) 2 0.000000( 10) 3 0.000000( 14) 0 6 F 1 -0.000978( 6) 6 0.000000( 11) 2 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004562803 RMS 0.001314960 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 D2CorN and points 1 2 Trust test= 1.09D+00 RLast= 6.12D-02 DXMaxT set to 3.00D-01 The second derivative matrix: B1 B2 B6 A1 B1 0.37654 B2 -0.00160 1.10155 B6 0.02519 -0.00531 0.01949 A1 0.01431 0.01074 -0.01223 1.42091 Eigenvalues --- 0.01757 0.37813 1.10122 1.42157 RFO step: Lambda=-1.59879801D-04. Quartic linear search produced a step of 0.13948. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.72044 0.00456 0.00648 0.01189 0.01837 2.73882 B2 2.05706 -0.00182 0.00304 -0.00513 -0.00209 2.05497 B6 5.03201 -0.00098 -0.00453 -0.07481 -0.07933 4.95268 A1 1.89532 -0.00303 0.00106 -0.00419 -0.00313 1.89219 Item Value Threshold Converged? Maximum Force 0.004563 0.000450 NO RMS Force 0.002927 0.000300 NO Maximum Displacement 0.079334 0.001800 NO RMS Displacement 0.040760 0.001200 NO Predicted change in Energy=-8.179259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 F 1 1.449319( 1) 3 3 H 1 1.087442( 2) 2 108.414( 7) 4 4 H 1 1.087442( 3) 2 108.414( 8) 3 120.000( 12) 0 5 5 H 1 1.087442( 4) 2 108.414( 9) 3 -120.000( 13) 0 6 X 1 1.500000( 5) 2 90.000( 10) 3 180.000( 14) 0 7 6 F 1 2.620846( 6) 6 90.000( 11) 2 180.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.449319 3 1 0 1.031763 0.000000 -0.343507 4 1 0 -0.515881 -0.893533 -0.343507 5 1 0 -0.515881 0.893533 -0.343507 6 -1 0 -1.500000 0.000000 0.000000 7 9 0 0.000000 0.000000 -2.620846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.449319 0.000000 3 H 1.087442 2.068516 0.000000 4 H 1.087442 2.068516 1.787065 0.000000 5 H 1.087442 2.068516 1.787065 1.787065 0.000000 6 X 1.500000 2.085792 2.554960 1.372912 1.372912 7 F 2.620846 4.070165 2.500161 2.500161 2.500161 6 7 6 X 0.000000 7 F 3.019740 0.000000 Interatomic angles: F2-C1-H3=108.4142 F2-C1-H4=108.4142 H3-C1-H4=110.5072 F2-C1-H5=108.4142 H3-C1-H5=110.5072 H4-C1-H5=110.5072 F2-C1-X6= 90. H3-C1-X6=161.5858 H4-C1-X6= 61.6798 H5-C1-X6= 61.6798 F2-C1-F7=180. H3-C1-F7= 71.5858 H4-C1-F7= 71.5858 H5-C1-F7= 71.5858 X6-C1-F7= 90. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.428676 2 9 0 0.000000 0.000000 -1.877996 3 1 0 0.000000 1.031763 -0.085169 4 1 0 -0.893533 -0.515881 -0.085169 5 1 0 0.893533 -0.515881 -0.085169 6 9 0 0.000000 0.000000 2.192169 --------------------------------------------------------------------- Rotational constants (GHZ): 157.0186376 3.1170448 3.1170448 Standard basis: 6-31+G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 63 basis functions, 108 primitive gaussians, 63 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 63.4204534582 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 63 RedAO= T NBF= 46 17 NBsUse= 63 1.00D-06 NBFU= 46 17 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 2673770. SCF Done: E(RB+HF-LYP) = -239.632605937 A.U. after 9 cycles Convg = 0.8741D-08 -V/T = 2.0082 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.003868167 2 9 0.000000000 0.000000000 0.001192240 3 1 0.000040263 0.000000000 0.000776813 4 1 -0.000020132 -0.000034869 0.000776813 5 1 -0.000020132 0.000034869 0.000776813 6 9 0.000000000 0.000000000 0.000345487 ------------------------------------------------------------------- Cartesian Forces: Max 0.003868167 RMS 0.001008814 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 F 1 0.001192( 1) 3 H 1 -0.000207( 2) 2 -0.001541( 7) 4 H 1 -0.000207( 3) 2 -0.001541( 8) 3 0.000000( 12) 0 5 H 1 -0.000207( 4) 2 -0.001541( 9) 3 0.000000( 13) 0 X 1 0.000000( 5) 2 0.000000( 10) 3 0.000000( 14) 0 6 F 1 -0.000345( 6) 6 0.000000( 11) 2 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001540727 RMS 0.000765554 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 D2CorN and points 1 2 3 Trust test= 1.47D+00 RLast= 8.15D-02 DXMaxT set to 3.00D-01 The second derivative matrix: B1 B2 B6 A1 B1 0.36485 B2 0.00131 1.10402 B6 0.03765 -0.01333 0.01759 A1 0.03053 0.01429 -0.05109 1.42123 Eigenvalues --- 0.01133 0.36830 1.10349 1.42458 RFO step: Lambda=-2.36042460D-05. Quartic linear search produced a step of 0.58368. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.73882 0.00119 0.01072 -0.00097 0.00975 2.74857 B2 2.05497 -0.00062 -0.00122 0.00003 -0.00119 2.05378 B6 4.95268 -0.00035 -0.04631 -0.00790 -0.05420 4.89848 A1 1.89219 -0.00462 -0.00183 -0.00417 -0.00600 1.88619 Item Value Threshold Converged? Maximum Force 0.004622 0.000450 NO RMS Force 0.002413 0.000300 NO Maximum Displacement 0.054203 0.001800 NO RMS Displacement 0.027706 0.001200 NO Predicted change in Energy=-2.835463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 F 1 1.454481( 1) 3 3 H 1 1.086812( 2) 2 108.071( 7) 4 4 H 1 1.086812( 3) 2 108.071( 8) 3 120.000( 12) 0 5 5 H 1 1.086812( 4) 2 108.071( 9) 3 -120.000( 13) 0 6 X 1 1.500000( 5) 2 90.000( 10) 3 180.000( 14) 0 7 6 F 1 2.592162( 6) 6 90.000( 11) 2 180.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.454481 3 1 0 1.033205 0.000000 -0.337117 4 1 0 -0.516603 -0.894782 -0.337117 5 1 0 -0.516603 0.894782 -0.337117 6 -1 0 -1.500000 0.000000 0.000000 7 9 0 0.000000 0.000000 -2.592162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.454481 0.000000 3 H 1.086812 2.068173 0.000000 4 H 1.086812 2.068173 1.789564 0.000000 5 H 1.086812 2.068173 1.789564 1.789564 0.000000 6 X 1.500000 2.089382 2.555539 1.371624 1.371624 7 F 2.592162 4.046644 2.480473 2.480473 2.480473 6 7 6 X 0.000000 7 F 2.994880 0.000000 Interatomic angles: F2-C1-H3=108.0706 F2-C1-H4=108.0706 H3-C1-H4=110.8348 F2-C1-H5=108.0706 H3-C1-H5=110.8348 H4-C1-H5=110.8348 F2-C1-X6= 90. H3-C1-X6=161.9294 H4-C1-X6= 61.6187 H5-C1-X6= 61.6187 F2-C1-F7=180. H3-C1-F7= 71.9294 H4-C1-F7= 71.9294 H5-C1-F7= 71.9294 X6-C1-F7= 90. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.416684 2 9 0 0.000000 0.000000 -1.871166 3 1 0 0.000000 1.033205 -0.079568 4 1 0 -0.894782 -0.516603 -0.079568 5 1 0 0.894782 -0.516603 -0.079568 6 9 0 0.000000 0.000000 2.175478 --------------------------------------------------------------------- Rotational constants (GHZ): 156.5804004 3.1557953 3.1557953 Standard basis: 6-31+G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 63 basis functions, 108 primitive gaussians, 63 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 63.5826820369 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 63 RedAO= T NBF= 46 17 NBsUse= 63 1.00D-06 NBFU= 46 17 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 2673770. SCF Done: E(RB+HF-LYP) = -239.632640412 A.U. after 9 cycles Convg = 0.6710D-08 -V/T = 2.0082 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.001367554 2 9 0.000000000 0.000000000 0.000441176 3 1 0.000030731 0.000000000 0.000353752 4 1 -0.000015366 -0.000026614 0.000353752 5 1 -0.000015366 0.000026614 0.000353752 6 9 0.000000000 0.000000000 -0.000134878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367554 RMS 0.000369781 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 F 1 0.000441( 1) 3 H 1 -0.000081( 2) 2 -0.000710( 7) 4 H 1 -0.000081( 3) 2 -0.000710( 8) 3 0.000000( 12) 0 5 H 1 -0.000081( 4) 2 -0.000710( 9) 3 0.000000( 13) 0 X 1 0.000000( 5) 2 0.000000( 10) 3 0.000000( 14) 0 6 F 1 0.000135( 6) 6 0.000000( 11) 2 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000710270 RMS 0.000341148 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 D2CorN and points 1 2 3 4 Trust test= 1.22D+00 RLast= 5.54D-02 DXMaxT set to 3.00D-01 The second derivative matrix: B1 B2 B6 A1 B1 0.36051 B2 0.00262 1.10473 B6 0.04376 -0.01736 0.02446 A1 0.04055 0.01469 -0.08735 1.41610 Eigenvalues --- 0.01259 0.36532 1.10419 1.42369 RFO step: Lambda=-2.80171202D-06. Quartic linear search produced a step of 0.20526. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.74857 0.00044 0.00200 0.00003 0.00204 2.75061 B2 2.05378 -0.00024 -0.00024 -0.00003 -0.00027 2.05350 B6 4.89848 0.00013 -0.01113 0.00695 -0.00418 4.89430 A1 1.88619 -0.00213 -0.00123 -0.00072 -0.00195 1.88424 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.004178 0.001800 NO RMS Displacement 0.002523 0.001200 NO Predicted change in Energy=-2.120504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 F 1 1.455558( 1) 3 3 H 1 1.086668( 2) 2 107.959( 7) 4 4 H 1 1.086668( 3) 2 107.959( 8) 3 120.000( 12) 0 5 5 H 1 1.086668( 4) 2 107.959( 9) 3 -120.000( 13) 0 6 X 1 1.500000( 5) 2 90.000( 10) 3 180.000( 14) 0 7 6 F 1 2.589951( 6) 6 90.000( 11) 2 180.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.455558 3 1 0 1.033722 0.000000 -0.335060 4 1 0 -0.516861 -0.895229 -0.335060 5 1 0 -0.516861 0.895229 -0.335060 6 -1 0 -1.500000 0.000000 0.000000 7 9 0 0.000000 0.000000 -2.589951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.455558 0.000000 3 H 1.086668 2.067582 0.000000 4 H 1.086668 2.067582 1.790459 0.000000 5 H 1.086668 2.067582 1.790459 1.790459 0.000000 6 X 1.500000 2.090132 2.555780 1.371227 1.371227 7 F 2.589951 4.045510 2.480547 2.480547 2.480547 6 7 6 X 0.000000 7 F 2.992966 0.000000 Interatomic angles: F2-C1-H3=107.9591 F2-C1-H4=107.9591 H3-C1-H4=110.9401 F2-C1-H5=107.9591 H3-C1-H5=110.9401 H4-C1-H5=110.9401 F2-C1-X6= 90. H3-C1-X6=162.0409 H4-C1-X6= 61.5991 H5-C1-X6= 61.5991 F2-C1-F7=180. H3-C1-F7= 72.0409 H4-C1-F7= 72.0409 H5-C1-F7= 72.0409 X6-C1-F7= 90. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.415360 2 9 0 0.000000 0.000000 -1.870918 3 1 0 0.000000 1.033722 -0.080300 4 1 0 -0.895229 -0.516861 -0.080300 5 1 0 0.895229 -0.516861 -0.080300 6 9 0 0.000000 0.000000 2.174592 --------------------------------------------------------------------- Rotational constants (GHZ): 156.4239694 3.1578096 3.1578096 Standard basis: 6-31+G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 63 basis functions, 108 primitive gaussians, 63 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 63.5830490160 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 63 RedAO= T NBF= 46 17 NBsUse= 63 1.00D-06 NBFU= 46 17 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) 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. Keep R1 integrals in memory in canonical form, NReq= 2673770. SCF Done: E(RB+HF-LYP) = -239.632643670 A.U. after 8 cycles Convg = 0.3427D-08 -V/T = 2.0082 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000669163 2 9 0.000000000 0.000000000 0.000322902 3 1 0.000001933 0.000000000 0.000159404 4 1 -0.000000967 -0.000001674 0.000159404 5 1 -0.000000967 0.000001674 0.000159404 6 9 0.000000000 0.000000000 -0.000131952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669163 RMS 0.000189399 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 F 1 0.000323( 1) 3 H 1 -0.000047( 2) 2 -0.000313( 7) 4 H 1 -0.000047( 3) 2 -0.000313( 8) 3 0.000000( 12) 0 5 H 1 -0.000047( 4) 2 -0.000313( 9) 3 0.000000( 13) 0 X 1 0.000000( 5) 2 0.000000( 10) 3 0.000000( 14) 0 6 F 1 0.000132( 6) 6 0.000000( 11) 2 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000322902 RMS 0.000167645 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 D2CorN and points 1 2 3 4 5 Trust test= 1.54D+00 RLast= 5.05D-03 DXMaxT set to 3.00D-01 The second derivative matrix: B1 B2 B6 A1 B1 0.33227 B2 0.01086 1.10355 B6 0.06739 -0.02997 0.05845 A1 0.09739 0.00264 -0.18151 1.33180 Eigenvalues --- 0.01171 0.34536 1.10422 1.36478 RFO step: Lambda=-5.01021246D-07. Quartic linear search produced a step of 0.76873. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.75061 0.00032 0.00156 -0.00054 0.00103 2.75163 B2 2.05350 -0.00014 -0.00021 0.00008 -0.00013 2.05338 B6 4.89430 0.00013 -0.00321 0.00506 0.00185 4.89615 A1 1.88424 -0.00094 -0.00150 0.00071 -0.00078 1.88346 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.001848 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-3.170270D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 F 1 1.456102( 1) 3 3 H 1 1.086599( 2) 2 107.914( 7) 4 4 H 1 1.086599( 3) 2 107.914( 8) 3 120.000( 12) 0 5 5 H 1 1.086599( 4) 2 107.914( 9) 3 -120.000( 13) 0 6 X 1 1.500000( 5) 2 90.000( 10) 3 180.000( 14) 0 7 6 F 1 2.590929( 6) 6 90.000( 11) 2 180.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.456102 3 1 0 1.033919 0.000000 -0.334229 4 1 0 -0.516960 -0.895401 -0.334229 5 1 0 -0.516960 0.895401 -0.334229 6 -1 0 -1.500000 0.000000 0.000000 7 9 0 0.000000 0.000000 -2.590929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.456102 0.000000 3 H 1.086599 2.067432 0.000000 4 H 1.086599 2.067432 1.790801 0.000000 5 H 1.086599 2.067432 1.790801 1.790801 0.000000 6 X 1.500000 2.090510 2.555867 1.371065 1.371065 7 F 2.590929 4.047032 2.482275 2.482275 2.482275 6 7 6 X 0.000000 7 F 2.993813 0.000000 Interatomic angles: F2-C1-H3=107.9141 F2-C1-H4=107.9141 H3-C1-H4=110.9824 F2-C1-H5=107.9141 H3-C1-H5=110.9824 H4-C1-H5=110.9824 F2-C1-X6= 90. H3-C1-X6=162.0859 H4-C1-X6= 61.5912 H5-C1-X6= 61.5912 F2-C1-F7=180. H3-C1-F7= 72.0859 H4-C1-F7= 72.0859 H5-C1-F7= 72.0859 X6-C1-F7= 90. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.415412 2 9 0 0.000000 0.000000 -1.871515 3 1 0 0.000000 1.033919 -0.081184 4 1 0 -0.895401 -0.516960 -0.081184 5 1 0 0.895401 -0.516960 -0.081184 6 9 0 0.000000 0.000000 2.175517 --------------------------------------------------------------------- Rotational constants (GHZ): 156.3642110 3.1554357 3.1554357 Standard basis: 6-31+G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 63 basis functions, 108 primitive gaussians, 63 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 63.5644417956 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 63 RedAO= T NBF= 46 17 NBsUse= 63 1.00D-06 NBFU= 46 17 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) 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. Keep R1 integrals in memory in canonical form, NReq= 2673770. SCF Done: E(RB+HF-LYP) = -239.632644676 A.U. after 7 cycles Convg = 0.8894D-08 -V/T = 2.0082 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000321565 2 9 0.000000000 0.000000000 0.000177418 3 1 0.000000267 0.000000000 0.000074732 4 1 -0.000000133 -0.000000231 0.000074732 5 1 -0.000000133 0.000000231 0.000074732 6 9 0.000000000 0.000000000 -0.000080048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321565 RMS 0.000093703 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 F 1 0.000177( 1) 3 H 1 -0.000023( 2) 2 -0.000146( 7) 4 H 1 -0.000023( 3) 2 -0.000146( 8) 3 0.000000( 12) 0 5 H 1 -0.000023( 4) 2 -0.000146( 9) 3 0.000000( 13) 0 X 1 0.000000( 5) 2 0.000000( 10) 3 0.000000( 14) 0 6 F 1 0.000080( 6) 6 0.000000( 11) 2 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000177418 RMS 0.000083083 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 D2CorN and points 2 3 4 5 6 Trust test= 3.17D+00 RLast= 2.26D-03 DXMaxT set to 3.00D-01 The second derivative matrix: B1 B2 B6 A1 B1 0.26758 B2 0.03537 1.09828 B6 0.00797 -0.01149 -0.02553 A1 0.26529 -0.03327 -0.05953 1.08689 Eigenvalues --- -0.03104 0.18999 1.09425 1.17401 RFO step: Lambda=-3.10430320D-02. Quartic linear search produced a step of 1.05910. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.75163 0.00018 0.00109 -0.02876 -0.02767 2.72396 B2 2.05338 -0.00007 -0.00014 0.00460 0.00447 2.05784 B6 4.89615 0.00008 0.00196 0.29771 0.29967 5.19581 A1 1.88346 -0.00044 -0.00083 0.02282 0.02199 1.90544 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000242 0.000300 YES Maximum Displacement 0.299667 0.001800 NO RMS Displacement 0.150889 0.001200 NO Predicted change in Energy=-1.422215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 F 1 1.441458( 1) 3 3 H 1 1.088963( 2) 2 109.174( 7) 4 4 H 1 1.088963( 3) 2 109.174( 8) 3 120.000( 12) 0 5 5 H 1 1.088963( 4) 2 109.174( 9) 3 -120.000( 13) 0 6 X 1 1.500000( 5) 2 90.000( 10) 3 180.000( 14) 0 7 6 F 1 2.749506( 6) 6 90.000( 11) 2 180.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.441458 3 1 0 1.028555 0.000000 -0.357653 4 1 0 -0.514277 -0.890755 -0.357653 5 1 0 -0.514277 0.890755 -0.357653 6 -1 0 -1.500000 0.000000 0.000000 7 9 0 0.000000 0.000000 -2.749506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.441458 0.000000 3 H 1.088963 2.072372 0.000000 4 H 1.088963 2.072372 1.781509 0.000000 5 H 1.088963 2.072372 1.781509 1.781509 0.000000 6 X 1.500000 2.080337 2.553724 1.375866 1.375866 7 F 2.749506 4.190965 2.603629 2.603629 2.603629 6 7 6 X 0.000000 7 F 3.132058 0.000000 Interatomic angles: F2-C1-H3=109.1738 F2-C1-H4=109.1738 H3-C1-H4=109.767 F2-C1-H5=109.1738 H3-C1-H5=109.767 H4-C1-H5=109.767 F2-C1-X6= 90. H3-C1-X6=160.8262 H4-C1-X6= 61.8187 H5-C1-X6= 61.8187 F2-C1-F7=180. H3-C1-F7= 70.8262 H4-C1-F7= 70.8262 H5-C1-F7= 70.8262 X6-C1-F7= 90. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.475755 2 9 0 0.000000 0.000000 -1.917214 3 1 0 0.000000 1.028555 -0.118102 4 1 0 -0.890755 -0.514277 -0.118102 5 1 0 0.890755 -0.514277 -0.118102 6 9 0 0.000000 0.000000 2.273751 --------------------------------------------------------------------- Rotational constants (GHZ): 157.9995989 2.9314085 2.9314085 Standard basis: 6-31+G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 63 basis functions, 108 primitive gaussians, 63 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 62.4648056736 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 63 RedAO= T NBF= 46 17 NBsUse= 63 1.00D-06 NBFU= 46 17 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 2673770. SCF Done: E(RB+HF-LYP) = -239.632140319 A.U. after 10 cycles Convg = 0.1168D-08 -V/T = 2.0082 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.007844961 2 9 0.000000000 0.000000000 0.000000301 3 1 0.000168773 0.000000000 0.001818980 4 1 -0.000084386 -0.000146162 0.001818980 5 1 -0.000084386 0.000146162 0.001818980 6 9 0.000000000 0.000000000 0.002387721 ------------------------------------------------------------------- Cartesian Forces: Max 0.007844961 RMS 0.002071716 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 F 1 0.000000( 1) 3 H 1 -0.000438( 2) 2 -0.003650( 7) 4 H 1 -0.000438( 3) 2 -0.003650( 8) 3 0.000000( 12) 0 5 H 1 -0.000438( 4) 2 -0.003650( 9) 3 0.000000( 13) 0 X 1 0.000000( 5) 2 0.000000( 10) 3 0.000000( 14) 0 6 F 1 -0.002388( 6) 6 0.000000( 11) 2 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003649595 RMS 0.001755665 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 D2CorN and points 3 4 5 7 6 Trust test=-3.55D-01 RLast= 3.02D-01 DXMaxT set to 1.50D-01 The second derivative matrix: B1 B2 B6 A1 B1 0.30926 B2 0.03779 1.09696 B6 0.00518 -0.00663 0.01105 A1 0.28389 -0.04226 -0.02339 1.02522 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99200. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.72396 0.00000 0.02745 0.00000 0.02745 2.75141 B2 2.05784 -0.00131 -0.00443 0.00000 -0.00443 2.05341 B6 5.19581 -0.00239 -0.29727 0.00000 -0.29727 4.89854 A1 1.90544 -0.01095 -0.02181 0.00000 -0.02181 1.88363 Item Value Threshold Converged? Maximum Force 0.010949 0.000450 NO RMS Force 0.005641 0.000300 NO Maximum Displacement 0.297270 0.001800 NO RMS Displacement 0.149682 0.001200 NO Predicted change in Energy=-2.782602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 F 1 1.455985( 1) 3 3 H 1 1.086618( 2) 2 107.924( 7) 4 4 H 1 1.086618( 3) 2 107.924( 8) 3 120.000( 12) 0 5 5 H 1 1.086618( 4) 2 107.924( 9) 3 -120.000( 13) 0 6 X 1 1.500000( 5) 2 90.000( 10) 3 180.000( 14) 0 7 6 F 1 2.592198( 6) 6 90.000( 11) 2 180.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.455985 3 1 0 1.033879 0.000000 -0.334416 4 1 0 -0.516939 -0.895365 -0.334416 5 1 0 -0.516939 0.895365 -0.334416 6 -1 0 -1.500000 0.000000 0.000000 7 9 0 0.000000 0.000000 -2.592198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.455985 0.000000 3 H 1.086618 2.067473 0.000000 4 H 1.086618 2.067473 1.790730 0.000000 5 H 1.086618 2.067473 1.790730 1.790730 0.000000 6 X 1.500000 2.090429 2.555851 1.371102 1.371102 7 F 2.592198 4.048183 2.483240 2.483240 2.483240 6 7 6 X 0.000000 7 F 2.994910 0.000000 Interatomic angles: F2-C1-H3=107.9242 F2-C1-H4=107.9242 H3-C1-H4=110.9729 F2-C1-H5=107.9242 H3-C1-H5=110.9729 H4-C1-H5=110.9729 F2-C1-X6= 90. H3-C1-X6=162.0758 H4-C1-X6= 61.593 H5-C1-X6= 61.593 F2-C1-F7=180. H3-C1-F7= 72.0758 H4-C1-F7= 72.0758 H5-C1-F7= 72.0758 X6-C1-F7= 90. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.415895 2 9 0 0.000000 0.000000 -1.871880 3 1 0 0.000000 1.033879 -0.081479 4 1 0 -0.895365 -0.516939 -0.081479 5 1 0 0.895365 -0.516939 -0.081479 6 9 0 0.000000 0.000000 2.176303 --------------------------------------------------------------------- Rotational constants (GHZ): 156.3765519 3.1535502 3.1535502 Standard basis: 6-31+G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 63 basis functions, 108 primitive gaussians, 63 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 63.5551210204 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 63 RedAO= T NBF= 46 17 NBsUse= 63 1.00D-06 NBFU= 46 17 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 2673770. SCF Done: E(RB+HF-LYP) = -239.632644712 A.U. after 10 cycles Convg = 0.1023D-08 -V/T = 2.0082 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000375189 2 9 0.000000000 0.000000000 0.000170188 3 1 0.000000509 0.000000000 0.000086265 4 1 -0.000000255 -0.000000441 0.000086265 5 1 -0.000000255 0.000000441 0.000086265 6 9 0.000000000 0.000000000 -0.000053793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375189 RMS 0.000104070 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 F 1 0.000170( 1) 3 H 1 -0.000026( 2) 2 -0.000169( 7) 4 H 1 -0.000026( 3) 2 -0.000169( 8) 3 0.000000( 12) 0 5 H 1 -0.000026( 4) 2 -0.000169( 9) 3 0.000000( 13) 0 X 1 0.000000( 5) 2 0.000000( 10) 3 0.000000( 14) 0 6 F 1 0.000054( 6) 6 0.000000( 11) 2 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000170188 RMS 0.000089233 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 D2CorN and points 4 5 7 8 The second derivative matrix: B1 B2 B6 A1 B1 0.33615 B2 0.03852 1.09634 B6 0.01017 -0.00555 0.01073 A1 0.28905 -0.04663 -0.01514 0.99454 Eigenvalues --- 0.00953 0.22517 1.07150 1.13156 RFO step: Lambda=-7.56185858D-07. Quartic linear search produced a step of -0.00828. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.75141 0.00017 0.00000 0.00113 0.00113 2.75254 B2 2.05341 -0.00008 0.00000 -0.00013 -0.00013 2.05328 B6 4.89854 0.00005 -0.00002 0.00277 0.00275 4.90129 A1 1.88363 -0.00051 0.00000 -0.00080 -0.00080 1.88283 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.002751 0.001800 NO RMS Displacement 0.001541 0.001200 NO Predicted change in Energy=-3.778883D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 F 1 1.456582( 1) 3 3 H 1 1.086549( 2) 2 107.878( 7) 4 4 H 1 1.086549( 3) 2 107.878( 8) 3 120.000( 12) 0 5 5 H 1 1.086549( 4) 2 107.878( 9) 3 -120.000( 13) 0 6 X 1 1.500000( 5) 2 90.000( 10) 3 180.000( 14) 0 7 6 F 1 2.593654( 6) 6 90.000( 11) 2 180.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.456582 3 1 0 1.034080 0.000000 -0.333566 4 1 0 -0.517040 -0.895540 -0.333566 5 1 0 -0.517040 0.895540 -0.333566 6 -1 0 -1.500000 0.000000 0.000000 7 9 0 0.000000 0.000000 -2.593654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.456582 0.000000 3 H 1.086549 2.067354 0.000000 4 H 1.086549 2.067354 1.791080 0.000000 5 H 1.086549 2.067354 1.791080 1.791080 0.000000 6 X 1.500000 2.090844 2.555940 1.370937 1.370937 7 F 2.593654 4.050235 2.485421 2.485421 2.485421 6 7 6 X 0.000000 7 F 2.996171 0.000000 Interatomic angles: F2-C1-H3=107.8783 F2-C1-H4=107.8783 H3-C1-H4=111.0161 F2-C1-H5=107.8783 H3-C1-H5=111.0161 H4-C1-H5=111.0161 F2-C1-X6= 90. H3-C1-X6=162.1217 H4-C1-X6= 61.5849 H5-C1-X6= 61.5849 F2-C1-F7=180. H3-C1-F7= 72.1217 H4-C1-F7= 72.1217 H5-C1-F7= 72.1217 X6-C1-F7= 90. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.416087 2 9 0 0.000000 0.000000 -1.872669 3 1 0 0.000000 1.034080 -0.082520 4 1 0 -0.895540 -0.517040 -0.082520 5 1 0 0.895540 -0.517040 -0.082520 6 9 0 0.000000 0.000000 2.177567 --------------------------------------------------------------------- Rotational constants (GHZ): 156.3155784 3.1503338 3.1503338 Standard basis: 6-31+G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 63 basis functions, 108 primitive gaussians, 63 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 63.5312667270 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 63 RedAO= T NBF= 46 17 NBsUse= 63 1.00D-06 NBFU= 46 17 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) 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. Keep R1 integrals in memory in canonical form, NReq= 2673770. SCF Done: E(RB+HF-LYP) = -239.632645068 A.U. after 8 cycles Convg = 0.2124D-08 -V/T = 2.0082 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000001385 2 9 0.000000000 0.000000000 -0.000008460 3 1 -0.000000489 0.000000000 -0.000000471 4 1 0.000000244 0.000000423 -0.000000471 5 1 0.000000244 -0.000000423 -0.000000471 6 9 0.000000000 0.000000000 0.000011258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011258 RMS 0.000003347 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 F 1 -0.000008( 1) 3 H 1 0.000000( 2) 2 0.000001( 7) 4 H 1 0.000000( 3) 2 0.000001( 8) 3 0.000000( 12) 0 5 H 1 0.000000( 4) 2 0.000001( 9) 3 0.000000( 13) 0 X 1 0.000000( 5) 2 0.000000( 10) 3 0.000000( 14) 0 6 F 1 -0.000011( 6) 6 0.000000( 11) 2 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000011258 RMS 0.000003680 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 D2CorN and points 5 7 6 8 9 Trust test= 9.42D-01 RLast= 3.08D-03 DXMaxT set to 1.50D-01 The second derivative matrix: B1 B2 B6 A1 B1 0.33757 B2 0.03851 1.09632 B6 0.01226 -0.00526 0.01400 A1 0.28782 -0.04660 -0.01535 0.99558 Eigenvalues --- 0.01251 0.22766 1.07159 1.13172 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.05431. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.75254 -0.00001 -0.00006 0.00008 0.00002 2.75256 B2 2.05328 0.00000 0.00001 -0.00001 -0.00001 2.05327 B6 4.90129 -0.00001 -0.00015 -0.00069 -0.00084 4.90045 A1 1.88283 0.00000 0.00004 -0.00006 -0.00002 1.88282 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-4.620785D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.4566 -DE/DX = 0.0 ! ! B2 1.0865 -DE/DX = 0.0 ! ! B6 2.5937 -DE/DX = 0.0 ! ! A1 107.8783 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 F 1 1.456582( 1) 3 3 H 1 1.086549( 2) 2 107.878( 7) 4 4 H 1 1.086549( 3) 2 107.878( 8) 3 120.000( 12) 0 5 5 H 1 1.086549( 4) 2 107.878( 9) 3 -120.000( 13) 0 6 X 1 1.500000( 5) 2 90.000( 10) 3 180.000( 14) 0 7 6 F 1 2.593654( 6) 6 90.000( 11) 2 180.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.456582 3 1 0 1.034080 0.000000 -0.333566 4 1 0 -0.517040 -0.895540 -0.333566 5 1 0 -0.517040 0.895540 -0.333566 6 -1 0 -1.500000 0.000000 0.000000 7 9 0 0.000000 0.000000 -2.593654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.456582 0.000000 3 H 1.086549 2.067354 0.000000 4 H 1.086549 2.067354 1.791080 0.000000 5 H 1.086549 2.067354 1.791080 1.791080 0.000000 6 X 1.500000 2.090844 2.555940 1.370937 1.370937 7 F 2.593654 4.050235 2.485421 2.485421 2.485421 6 7 6 X 0.000000 7 F 2.996171 0.000000 Interatomic angles: F2-C1-H3=107.8783 F2-C1-H4=107.8783 H3-C1-H4=111.0161 F2-C1-H5=107.8783 H3-C1-H5=111.0161 H4-C1-H5=111.0161 F2-C1-X6= 90. H3-C1-X6=162.1217 H4-C1-X6= 61.5849 H5-C1-X6= 61.5849 F2-C1-F7=180. H3-C1-F7= 72.1217 H4-C1-F7= 72.1217 H5-C1-F7= 72.1217 X6-C1-F7= 90. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.416087 2 9 0 0.000000 0.000000 -1.872669 3 1 0 0.000000 1.034080 -0.082520 4 1 0 -0.895540 -0.517040 -0.082520 5 1 0 0.895540 -0.517040 -0.082520 6 9 0 0.000000 0.000000 2.177567 --------------------------------------------------------------------- Rotational constants (GHZ): 156.3155784 3.1503338 3.1503338 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.52480 -24.30221 -10.07762 -1.00808 -0.73775 Alpha occ. eigenvalues -- -0.52158 -0.30470 -0.30146 -0.30146 -0.18422 Alpha occ. eigenvalues -- -0.18422 -0.02446 -0.02333 -0.02333 Alpha virt. eigenvalues -- 0.15157 0.19723 0.19723 0.20352 0.30891 Alpha virt. eigenvalues -- 0.35797 0.36096 0.36096 0.39847 0.39847 Alpha virt. eigenvalues -- 0.43361 0.45117 0.49638 0.49638 0.53017 Alpha virt. eigenvalues -- 0.60891 0.81841 0.81841 0.96377 1.07680 Alpha virt. eigenvalues -- 1.07680 1.22954 1.40641 1.59218 1.59218 Alpha virt. eigenvalues -- 1.76787 1.76787 1.77046 1.84548 1.84548 Alpha virt. eigenvalues -- 1.87897 1.99548 1.99548 2.13142 2.13507 Alpha virt. eigenvalues -- 2.21260 2.21260 2.21741 2.21741 2.23864 Alpha virt. eigenvalues -- 2.35730 2.38825 2.38825 2.52906 2.52906 Alpha virt. eigenvalues -- 3.24474 4.49307 4.98546 5.28387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076581 -0.000728 0.405341 0.405341 0.405341 -0.002696 2 F -0.000728 9.550619 -0.048577 -0.048577 -0.048577 0.008728 3 H 0.405341 -0.048577 0.500327 -0.027367 -0.027367 -0.011280 4 H 0.405341 -0.048577 -0.027367 0.500327 -0.027367 -0.011280 5 H 0.405341 -0.048577 -0.027367 -0.027367 0.500327 -0.011280 6 F -0.002696 0.008728 -0.011280 -0.011280 -0.011280 9.952511 Mulliken atomic charges: 1 1 C -0.289180 2 F -0.412888 3 H 0.208924 4 H 0.208924 5 H 0.208924 6 F -0.924704 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.337592 2 F -0.412888 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 F -0.924704 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 346.0317 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -6.6330 Tot= 6.6330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6302 YY= -19.6302 ZZ= -49.0869 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.8189 YY= 9.8189 ZZ= -19.6378 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6882 ZZZ= -43.8119 XYY= 0.0000 XXY= -0.6882 XXZ= -3.2218 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.2218 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.9149 YYYY= -26.9149 ZZZZ= -476.4597 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0111 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.9716 XXZZ= -63.3624 YYZZ= -63.3624 XXYZ= -0.0111 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.353126672695D+01 E-N=-7.029479391536D+02 KE= 2.376885203935D+02 Symmetry A' KE= 2.236380517921D+02 Symmetry A" KE= 1.405046860134D+01 1\1\GINC-NAMBE\FOpt\RB3LYP\6-31+G(d)\C1H3F2(1-)\SMB\22-Jun-2005\1\\# B 3LYP/6-31+G* OPT=Z-MATRIX\\jorgensen surface F- + CH3F ID b3lyp/6-31+G *\\-1,1\C\F,1,B1\H,1,B2,2,A1\H,1,B2,2,A1,3,120.,0\H,1,B2,2,A1,3,-120., 0\X,1,1.5,2,90.,3,180.,0\F,1,B6,6,90.,2,180.,0\\B1=1.4565817\B2=1.0865 4896\B6=2.59365351\A1=107.87830207\\Version=x86-Linux-G03RevB.03\State =1-A1\HF=-239.6326451\RMSD=2.124e-09\RMSF=3.347e-06\Dipole=0.,0.,2.609 605\PG=C03V [C3(F1C1F1),3SGV(H1)]\\@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 1 minutes 24.5 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Jun 22 13:49:18 2005.