Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-15420.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 15421. 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 C.02, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 28-Jun-2005 ****************************************** %chk=retenF.chk ------------------- # opt mp2/6-31+g(d) ------------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------------------------------------------- Glukhovtsev JACS, 1996, 118, 11258 F- + CH3F retention TS --------------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0.88568 0.00814 0. H 1.07842 1.09011 0. F -0.4954 -0.00692 -1.17754 F -0.4954 -0.00692 1.17754 H 1.26237 -0.50721 0.87734 H 1.26237 -0.50721 -0.87734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.099 estimate D2E/DX2 ! ! R2 R(1,3) 1.815 estimate D2E/DX2 ! ! R3 R(1,4) 1.815 estimate D2E/DX2 ! ! R4 R(1,5) 1.085 estimate D2E/DX2 ! ! R5 R(1,6) 1.085 estimate D2E/DX2 ! ! R6 R(2,3) 2.251 estimate D2E/DX2 ! ! R7 R(2,4) 2.251 estimate D2E/DX2 ! ! R8 R(3,4) 2.3551 estimate D2E/DX2 ! ! R9 R(3,6) 1.8521 estimate D2E/DX2 ! ! R10 R(4,5) 1.8521 estimate D2E/DX2 ! ! A1 A(2,1,5) 114.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 114.0 estimate D2E/DX2 ! ! A3 A(3,1,5) 141.7067 estimate D2E/DX2 ! ! A4 A(4,1,6) 141.7067 estimate D2E/DX2 ! ! A5 A(5,1,6) 107.9216 estimate D2E/DX2 ! ! A6 A(2,3,6) 51.9236 estimate D2E/DX2 ! ! A7 A(4,3,6) 80.6718 estimate D2E/DX2 ! ! A8 A(2,4,5) 51.9236 estimate D2E/DX2 ! ! A9 A(3,4,5) 80.6718 estimate D2E/DX2 ! ! D1 D(6,3,4,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 30 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885682 0.008144 0.000000 2 1 0 1.078425 1.090111 0.000000 3 9 0 -0.495403 -0.006919 -1.177545 4 9 0 -0.495403 -0.006919 1.177545 5 1 0 1.262366 -0.507215 0.877344 6 1 0 1.262366 -0.507215 -0.877344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099000 0.000000 3 F 1.815003 2.251004 0.000000 4 F 1.815003 2.251004 2.355090 0.000000 5 H 1.084997 1.831670 2.750021 1.852071 0.000000 6 H 1.084997 1.831670 1.852071 2.750021 1.754689 6 6 H 0.000000 Stoichiometry CH3F2(1-) Framework group CS[SG(CH),X(H2F2)] Deg. of freedom 7 Full point group CS NOp 2 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 -0.001516 0.885718 0.000000 2 1 0 1.078284 1.090249 0.000000 3 9 0 -0.001516 -0.495449 1.177545 4 9 0 -0.001516 -0.495449 -1.177545 5 1 0 -0.520952 1.256759 -0.877344 6 1 0 -0.520952 1.256759 0.877344 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6712042 9.0316433 6.5660392 Standard basis: 6-31+G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 72.1478019011 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= 37 26 NBsUse= 63 1.00D-06 NBFU= 37 26 Harris functional with IExCor= 205 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= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") The electronic state of the initial guess is 1-A'. 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= 3016031. SCF Done: E(RHF) = -238.358817563 A.U. after 12 cycles Convg = 0.3602D-08 -V/T = 2.0027 S**2 = 0.0000 ExpMin= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 63 NBasis= 63 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 60 NOA= 11 NOB= 11 NVA= 49 NVB= 49 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2090373788D-01 E2= -0.7244350254D-01 alpha-beta T2 = 0.1149999382D+00 E2= -0.3953676356D+00 beta-beta T2 = 0.2090373788D-01 E2= -0.7244350254D-01 ANorm= 0.1075549819D+01 E2 = -0.5402546407D+00 EUMP2 = -0.23889907220337D+03 DoAtom=TTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2853826. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -25.94711 -25.94709 -11.14365 -1.20917 -1.18355 Alpha occ. eigenvalues -- -0.74449 -0.43476 -0.42685 -0.33990 -0.29852 Alpha occ. eigenvalues -- -0.28159 -0.27674 -0.24787 -0.18943 Alpha virt. eigenvalues -- 0.21640 0.25805 0.26466 0.28061 0.41133 Alpha virt. eigenvalues -- 0.50404 0.51219 0.54140 0.55004 0.58266 Alpha virt. eigenvalues -- 0.60779 0.62488 0.62988 0.65005 0.74656 Alpha virt. eigenvalues -- 0.76919 1.03818 1.08930 1.13858 1.36796 Alpha virt. eigenvalues -- 1.37102 1.48185 1.72066 1.90789 1.95754 Alpha virt. eigenvalues -- 1.98750 2.13382 2.21011 2.21781 2.22496 Alpha virt. eigenvalues -- 2.26323 2.29553 2.43440 2.44361 2.46746 Alpha virt. eigenvalues -- 2.48913 2.49871 2.52528 2.56484 2.59214 Alpha virt. eigenvalues -- 2.68130 2.68923 2.78487 2.84839 3.22366 Alpha virt. eigenvalues -- 3.30707 4.81754 5.66586 5.71553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.948574 0.408153 -0.035772 -0.035772 0.430325 0.430325 2 H 0.408153 0.527825 -0.025548 -0.025548 -0.030037 -0.030037 3 F -0.035772 -0.025548 9.988410 -0.142354 0.038874 -0.143694 4 F -0.035772 -0.025548 -0.142354 9.988410 -0.143694 0.038874 5 H 0.430325 -0.030037 0.038874 -0.143694 0.607192 -0.067897 6 H 0.430325 -0.030037 -0.143694 0.038874 -0.067897 0.607192 Mulliken atomic charges: 1 1 C -0.145832 2 H 0.175192 3 F -0.679916 4 F -0.679916 5 H 0.165236 6 H 0.165236 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.359831 2 H 0.000000 3 F -0.679916 4 F -0.679916 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 201.2193 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0731 Y= 4.5090 Z= 0.0000 Tot= 4.5096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0472 YY= -21.2504 ZZ= -30.1662 XY= 0.1652 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4408 YY= 2.2375 ZZ= -6.6783 XY= 0.1652 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8235 YYY= -4.4018 ZZZ= 0.0000 XYY= 0.2709 XXY= -0.8865 XXZ= 0.0000 XZZ= -0.4749 YZZ= 3.7555 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.5080 YYYY= -85.1400 ZZZZ= -146.3954 XXXY= 1.4022 XXXZ= 0.0000 YYYX= 0.9315 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -17.8232 XXZZ= -26.1849 YYZZ= -38.0808 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3287 N-N= 7.214780190115D+01 E-N=-7.213947978269D+02 KE= 2.377229980702D+02 Symmetry A' KE= 1.349494030202D+02 Symmetry A" KE= 1.027735950501D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009103235 0.005511952 0.000000000 2 1 0.001132163 -0.011039111 0.000000000 3 9 -0.005664090 0.002419182 -0.002723513 4 9 -0.005664090 0.002419182 0.002723513 5 1 0.009649626 0.000344398 0.005664768 6 1 0.009649626 0.000344398 -0.005664768 ------------------------------------------------------------------- Cartesian Forces: Max 0.011039111 RMS 0.005665417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009374807 RMS 0.004165388 Search for a local minimum. Step number 1 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33793 R2 0.00000 0.13449 R3 0.00000 0.00000 0.13449 R4 0.00000 0.00000 0.00000 0.35397 R5 0.00000 0.00000 0.00000 0.00000 0.35397 R6 0.00000 0.00000 0.00000 0.00000 0.00000 R7 0.00000 0.00000 0.00000 0.00000 0.00000 R8 0.00000 0.00000 0.00000 0.00000 0.00000 R9 0.00000 0.00000 0.00000 0.00000 0.00000 R10 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 R8 R9 R10 R6 0.02919 R7 0.00000 0.02919 R8 0.00000 0.00000 0.04549 R9 0.00000 0.00000 0.00000 0.05559 R10 0.00000 0.00000 0.00000 0.00000 0.05559 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 D1 A6 0.16000 A7 0.00000 0.16000 A8 0.00000 0.00000 0.16000 A9 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00230 Eigenvalues --- 0.04069 0.04259 0.05360 0.06491 0.07563 Eigenvalues --- 0.12073 0.14614 0.14743 0.16000 0.30261 Eigenvalues --- 0.32868 0.338621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.12322007D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02353313 RMS(Int)= 0.00052850 Iteration 2 RMS(Cart)= 0.00033328 RMS(Int)= 0.00021301 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00021301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07681 -0.00937 0.00000 -0.02845 -0.02829 2.04852 R2 3.42986 0.00054 0.00000 0.01676 0.01711 3.44697 R3 3.42986 0.00054 0.00000 0.01676 0.01711 3.44697 R4 2.05035 0.00613 0.00000 0.01859 0.01871 2.06906 R5 2.05035 0.00613 0.00000 0.01859 0.01871 2.06906 R6 4.25378 -0.00038 0.00000 -0.00540 -0.00553 4.24825 R7 4.25378 -0.00038 0.00000 -0.00540 -0.00553 4.24825 R8 4.45047 0.00131 0.00000 -0.00251 -0.00269 4.44778 R9 3.49991 0.00561 0.00000 0.07537 0.07518 3.57509 R10 3.49991 0.00561 0.00000 0.07537 0.07518 3.57509 A1 1.98968 -0.00543 0.00000 -0.03070 -0.03102 1.95865 A2 1.98968 -0.00543 0.00000 -0.03070 -0.03102 1.95865 A3 2.47325 0.00396 0.00000 0.03679 0.03674 2.50999 A4 2.47325 0.00396 0.00000 0.03679 0.03674 2.50999 A5 1.88359 0.00193 0.00000 0.00239 0.00197 1.88556 A6 0.90624 -0.00297 0.00000 -0.01734 -0.01736 0.88888 A7 1.40799 0.00185 0.00000 0.00867 0.00846 1.41645 A8 0.90624 -0.00297 0.00000 -0.01734 -0.01736 0.88888 A9 1.40799 0.00185 0.00000 0.00867 0.00846 1.41645 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009375 0.000450 NO RMS Force 0.004165 0.000300 NO Maximum Displacement 0.048485 0.001800 NO RMS Displacement 0.023638 0.001200 NO Predicted change in Energy=-1.079192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878403 -0.000938 0.000000 2 1 0 1.078562 1.064453 0.000000 3 9 0 -0.515241 0.002050 -1.176832 4 9 0 -0.515241 0.002050 1.176832 5 1 0 1.285775 -0.498814 0.885988 6 1 0 1.285775 -0.498814 -0.885988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084030 0.000000 3 F 1.824059 2.248076 0.000000 4 F 1.824059 2.248076 2.353665 0.000000 5 H 1.094900 1.808789 2.783838 1.891855 0.000000 6 H 1.094900 1.808789 1.891855 2.783838 1.771976 6 6 H 0.000000 Stoichiometry CH3F2(1-) Framework group CS[SG(CH),X(H2F2)] Deg. of freedom 7 Full point group CS NOp 2 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 -0.002660 0.891515 0.000000 2 1 0 1.063158 1.089389 0.000000 3 9 0 -0.002660 -0.502133 1.176832 4 9 0 -0.002660 -0.502133 -1.176832 5 1 0 -0.499661 1.299954 -0.885988 6 1 0 -0.499661 1.299954 0.885988 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2534018 9.0493098 6.5196558 Standard basis: 6-31+G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 71.8490926478 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= 37 26 NBsUse= 63 1.00D-06 NBFU= 37 26 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Harris functional with IExCor= 205 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= 205 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= 3016031. SCF Done: E(RHF) = -238.359634598 A.U. after 11 cycles Convg = 0.3143D-08 -V/T = 2.0028 S**2 = 0.0000 ExpMin= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 63 NBasis= 63 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 60 NOA= 11 NOB= 11 NVA= 49 NVB= 49 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2094879880D-01 E2= -0.7245399807D-01 alpha-beta T2 = 0.1155379927D+00 E2= -0.3958558863D+00 beta-beta T2 = 0.2094879880D-01 E2= -0.7245399807D-01 ANorm= 0.1075841805D+01 E2 = -0.5407638824D+00 EUMP2 = -0.23890039848092D+03 DoAtom=TTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2853826. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006461828 -0.002855599 0.000000000 2 1 0.000941847 0.000115048 0.000000000 3 9 -0.000608058 0.000969840 -0.001196833 4 9 -0.000608058 0.000969840 0.001196833 5 1 0.003368049 0.000400435 0.000499876 6 1 0.003368049 0.000400435 -0.000499876 ------------------------------------------------------------------- Cartesian Forces: Max 0.006461828 RMS 0.002105593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002357895 RMS 0.001210240 Search for a local minimum. Step number 2 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.23D+00 RLast= 1.37D-01 DXMaxT set to 4.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35470 R2 0.00105 0.13344 R3 0.00105 -0.00105 0.13344 R4 -0.00158 -0.00230 -0.00230 0.34977 R5 -0.00158 -0.00230 -0.00230 -0.00420 0.34977 R6 0.00137 -0.00015 -0.00015 -0.00060 -0.00060 R7 0.00137 -0.00015 -0.00015 -0.00060 -0.00060 R8 -0.00109 0.00022 0.00022 0.00067 0.00067 R9 -0.00502 -0.00082 -0.00082 -0.00053 -0.00053 R10 -0.00502 -0.00082 -0.00082 -0.00053 -0.00053 A1 0.00006 0.00190 0.00190 0.00374 0.00374 A2 0.00006 0.00190 0.00190 0.00374 0.00374 A3 0.01704 -0.00493 -0.00493 -0.01344 -0.01344 A4 0.01704 -0.00493 -0.00493 -0.01344 -0.01344 A5 -0.01523 0.00227 0.00227 0.00779 0.00779 A6 0.00334 0.00054 0.00054 0.00035 0.00035 A7 -0.00527 0.00031 0.00031 0.00175 0.00175 A8 0.00334 0.00054 0.00054 0.00035 0.00035 A9 -0.00527 0.00031 0.00031 0.00175 0.00175 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 R8 R9 R10 R6 0.02925 R7 0.00006 0.02925 R8 -0.00003 -0.00003 0.04549 R9 -0.00052 -0.00052 0.00046 0.05686 R10 -0.00052 -0.00052 0.00046 0.00127 0.05686 A1 0.00041 0.00041 -0.00049 0.00085 0.00085 A2 0.00041 0.00041 -0.00049 0.00085 0.00085 A3 0.00011 0.00011 0.00043 -0.00783 -0.00783 A4 0.00011 0.00011 0.00043 -0.00783 -0.00783 A5 -0.00056 -0.00056 0.00017 0.00602 0.00602 A6 0.00035 0.00035 -0.00030 -0.00085 -0.00085 A7 -0.00030 -0.00030 0.00018 0.00187 0.00187 A8 0.00035 0.00035 -0.00030 -0.00085 -0.00085 A9 -0.00030 -0.00030 0.00018 0.00187 0.00187 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15678 A2 -0.00322 0.15678 A3 0.01026 0.01026 0.14506 A4 0.01026 0.01026 -0.01494 0.14506 A5 -0.00553 -0.00553 0.00183 0.00183 0.16455 A6 -0.00056 -0.00056 0.00520 0.00520 -0.00400 A7 -0.00110 -0.00110 -0.00194 -0.00194 0.00295 A8 -0.00056 -0.00056 0.00520 0.00520 -0.00400 A9 -0.00110 -0.00110 -0.00194 -0.00194 0.00295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 D1 A6 0.16057 A7 -0.00124 0.16130 A8 0.00057 -0.00124 0.16057 A9 -0.00124 0.00130 -0.00124 0.16130 D1 0.00000 0.00000 0.00000 0.00000 0.00230 Eigenvalues --- 0.04024 0.04240 0.05426 0.05962 0.06507 Eigenvalues --- 0.12055 0.13264 0.14615 0.15996 0.31067 Eigenvalues --- 0.32960 0.354741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.76594698D-04. Quartic linear search produced a step of 0.33858. Iteration 1 RMS(Cart)= 0.01084889 RMS(Int)= 0.00024003 Iteration 2 RMS(Cart)= 0.00010904 RMS(Int)= 0.00018128 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04852 0.00044 -0.00958 0.00937 -0.00005 2.04847 R2 3.44697 -0.00100 0.00579 -0.00691 -0.00080 3.44617 R3 3.44697 -0.00100 0.00579 -0.00691 -0.00080 3.44617 R4 2.06906 0.00096 0.00634 -0.00005 0.00638 2.07544 R5 2.06906 0.00096 0.00634 -0.00005 0.00638 2.07544 R6 4.24825 -0.00004 -0.00187 -0.00181 -0.00380 4.24444 R7 4.24825 -0.00004 -0.00187 -0.00181 -0.00380 4.24444 R8 4.44778 0.00123 -0.00091 0.02011 0.01906 4.46685 R9 3.57509 0.00170 0.02545 0.00857 0.03385 3.60894 R10 3.57509 0.00170 0.02545 0.00857 0.03385 3.60894 A1 1.95865 -0.00173 -0.01050 -0.00603 -0.01679 1.94186 A2 1.95865 -0.00173 -0.01050 -0.00603 -0.01679 1.94186 A3 2.50999 0.00236 0.01244 0.01544 0.02785 2.53784 A4 2.50999 0.00236 0.01244 0.01544 0.02785 2.53784 A5 1.88556 -0.00078 0.00067 -0.01283 -0.01255 1.87301 A6 0.88888 -0.00036 -0.00588 -0.00011 -0.00605 0.88283 A7 1.41645 -0.00001 0.00286 -0.00469 -0.00192 1.41453 A8 0.88888 -0.00036 -0.00588 -0.00011 -0.00605 0.88283 A9 1.41645 -0.00001 0.00286 -0.00469 -0.00192 1.41453 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.022073 0.001800 NO RMS Displacement 0.010871 0.001200 NO Predicted change in Energy=-1.764979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868328 -0.007516 0.000000 2 1 0 1.075617 1.056486 0.000000 3 9 0 -0.520412 0.007362 -1.181876 4 9 0 -0.520412 0.007362 1.181876 5 1 0 1.297456 -0.496853 0.884652 6 1 0 1.297456 -0.496853 -0.884652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084005 0.000000 3 F 1.823637 2.246063 0.000000 4 F 1.823637 2.246063 2.363753 0.000000 5 H 1.098276 1.801300 2.798109 1.909769 0.000000 6 H 1.098276 1.801300 1.909769 2.798109 1.769303 6 6 H 0.000000 Stoichiometry CH3F2(1-) Framework group CS[SG(CH),X(H2F2)] Deg. of freedom 7 Full point group CS NOp 2 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 -0.003583 0.886451 0.000000 2 1 0 1.062578 1.082330 0.000000 3 9 0 -0.003583 -0.502368 1.181876 4 9 0 -0.003583 -0.502368 -1.181876 5 1 0 -0.488295 1.320796 -0.884652 6 1 0 -0.488295 1.320796 0.884652 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2812133 8.9811727 6.4831369 Standard basis: 6-31+G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 71.7028641546 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= 37 26 NBsUse= 63 1.00D-06 NBFU= 37 26 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Harris functional with IExCor= 205 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= 205 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= 3016031. SCF Done: E(RHF) = -238.359433309 A.U. after 10 cycles Convg = 0.7915D-08 -V/T = 2.0029 S**2 = 0.0000 ExpMin= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 63 NBasis= 63 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 60 NOA= 11 NOB= 11 NVA= 49 NVB= 49 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2097175795D-01 E2= -0.7248130383D-01 alpha-beta T2 = 0.1158416690D+00 E2= -0.3962011003D+00 beta-beta T2 = 0.2097175795D-01 E2= -0.7248130383D-01 ANorm= 0.1076004268D+01 E2 = -0.5411637079D+00 EUMP2 = -0.23890059701685D+03 DoAtom=TTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2853826. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002094132 -0.001051457 0.000000000 2 1 0.000132812 0.000713689 0.000000000 3 9 0.000593570 0.000141033 0.000501173 4 9 0.000593570 0.000141033 -0.000501173 5 1 0.000387090 0.000027851 -0.000111375 6 1 0.000387090 0.000027851 0.000111375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094132 RMS 0.000649391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000757747 RMS 0.000342202 Search for a local minimum. Step number 3 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.12D+00 RLast= 7.16D-02 DXMaxT set to 4.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36144 R2 0.00096 0.13321 R3 0.00096 -0.00128 0.13321 R4 -0.00574 -0.00127 -0.00127 0.34828 R5 -0.00574 -0.00127 -0.00127 -0.00569 0.34828 R6 0.00112 -0.00029 -0.00029 0.00015 0.00015 R7 0.00112 -0.00029 -0.00029 0.00015 0.00015 R8 -0.00579 0.00062 0.00062 0.00210 0.00210 R9 -0.01174 0.00013 0.00013 -0.00003 -0.00003 R10 -0.01174 0.00013 0.00013 -0.00003 -0.00003 A1 0.00524 0.00064 0.00064 0.00553 0.00553 A2 0.00524 0.00064 0.00064 0.00553 0.00553 A3 0.01218 -0.00341 -0.00341 -0.01658 -0.01658 A4 0.01218 -0.00341 -0.00341 -0.01658 -0.01658 A5 -0.01751 0.00161 0.00161 0.01205 0.01205 A6 0.00536 -0.00002 -0.00002 0.00134 0.00134 A7 -0.00675 0.00024 0.00024 0.00302 0.00302 A8 0.00536 -0.00002 -0.00002 0.00134 0.00134 A9 -0.00675 0.00024 0.00024 0.00302 0.00302 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 R8 R9 R10 R6 0.02917 R7 -0.00002 0.02917 R8 0.00037 0.00037 0.04828 R9 0.00028 0.00028 0.00386 0.06032 R10 0.00028 0.00028 0.00386 0.00473 0.06032 A1 -0.00052 -0.00052 -0.00232 0.00014 0.00014 A2 -0.00052 -0.00052 -0.00232 0.00014 0.00014 A3 0.00120 0.00120 0.00163 -0.00847 -0.00847 A4 0.00120 0.00120 0.00163 -0.00847 -0.00847 A5 -0.00089 -0.00089 0.00280 0.01087 0.01087 A6 -0.00006 -0.00006 -0.00090 -0.00085 -0.00085 A7 -0.00029 -0.00029 0.00134 0.00367 0.00367 A8 -0.00006 -0.00006 -0.00090 -0.00085 -0.00085 A9 -0.00029 -0.00029 0.00134 0.00367 0.00367 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15465 A2 -0.00535 0.15465 A3 0.01404 0.01404 0.13932 A4 0.01404 0.01404 -0.02068 0.13932 A5 -0.01079 -0.01079 0.00779 0.00779 0.16332 A6 -0.00175 -0.00175 0.00713 0.00713 -0.00626 A7 -0.00268 -0.00268 -0.00033 -0.00033 0.00320 A8 -0.00175 -0.00175 0.00713 0.00713 -0.00626 A9 -0.00268 -0.00268 -0.00033 -0.00033 0.00320 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 D1 A6 0.15994 A7 -0.00188 0.16159 A8 -0.00006 -0.00188 0.15994 A9 -0.00188 0.00159 -0.00188 0.16159 D1 0.00000 0.00000 0.00000 0.00000 0.00230 Eigenvalues --- 0.04026 0.04153 0.05304 0.06098 0.06486 Eigenvalues --- 0.11953 0.12064 0.14595 0.16334 0.30944 Eigenvalues --- 0.33001 0.364181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18225728D-05. Quartic linear search produced a step of 0.12924. Iteration 1 RMS(Cart)= 0.00186967 RMS(Int)= 0.00001956 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00001872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04847 0.00076 -0.00001 0.00190 0.00192 2.05039 R2 3.44617 -0.00067 -0.00010 -0.00482 -0.00489 3.44129 R3 3.44617 -0.00067 -0.00010 -0.00482 -0.00489 3.44129 R4 2.07544 0.00003 0.00082 -0.00005 0.00078 2.07623 R5 2.07544 0.00003 0.00082 -0.00005 0.00078 2.07623 R6 4.24444 -0.00005 -0.00049 -0.00234 -0.00284 4.24160 R7 4.24444 -0.00005 -0.00049 -0.00234 -0.00284 4.24160 R8 4.46685 -0.00012 0.00246 -0.00476 -0.00231 4.46454 R9 3.60894 0.00004 0.00438 -0.00101 0.00335 3.61229 R10 3.60894 0.00004 0.00438 -0.00101 0.00335 3.61229 A1 1.94186 -0.00021 -0.00217 -0.00063 -0.00282 1.93904 A2 1.94186 -0.00021 -0.00217 -0.00063 -0.00282 1.93904 A3 2.53784 0.00047 0.00360 0.00144 0.00503 2.54287 A4 2.53784 0.00047 0.00360 0.00144 0.00503 2.54287 A5 1.87301 -0.00053 -0.00162 -0.00272 -0.00439 1.86862 A6 0.88283 0.00012 -0.00078 0.00069 -0.00010 0.88273 A7 1.41453 -0.00007 -0.00025 0.00014 -0.00011 1.41442 A8 0.88283 0.00012 -0.00078 0.00069 -0.00010 0.88273 A9 1.41453 -0.00007 -0.00025 0.00014 -0.00011 1.41442 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.005269 0.001800 NO RMS Displacement 0.001871 0.001200 NO Predicted change in Energy=-8.556624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865539 -0.008581 0.000000 2 1 0 1.074881 1.056052 0.000000 3 9 0 -0.520301 0.008173 -1.181265 4 9 0 -0.520301 0.008173 1.181265 5 1 0 1.299108 -0.496915 0.883556 6 1 0 1.299108 -0.496915 -0.883556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085019 0.000000 3 F 1.821050 2.244558 0.000000 4 F 1.821050 2.244558 2.362531 0.000000 5 H 1.098691 1.800737 2.798008 1.911542 0.000000 6 H 1.098691 1.800737 1.911542 2.798008 1.767111 6 6 H 0.000000 Stoichiometry CH3F2(1-) Framework group CS[SG(CH),X(H2F2)] Deg. of freedom 7 Full point group CS NOp 2 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 -0.003740 0.884134 0.000000 2 1 0 1.063346 1.080590 0.000000 3 9 0 -0.003740 -0.501808 1.181265 4 9 0 -0.003740 -0.501808 -1.181265 5 1 0 -0.486797 1.323574 -0.883556 6 1 0 -0.486797 1.323574 0.883556 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3312507 8.9907589 6.4930351 Standard basis: 6-31+G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 71.7507281564 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= 37 26 NBsUse= 63 1.00D-06 NBFU= 37 26 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") 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= 3016031. SCF Done: E(RHF) = -238.359367609 A.U. after 9 cycles Convg = 0.6173D-08 -V/T = 2.0029 S**2 = 0.0000 ExpMin= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 63 NBasis= 63 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 60 NOA= 11 NOB= 11 NVA= 49 NVB= 49 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2097128631D-01 E2= -0.7249460309D-01 alpha-beta T2 = 0.1158522641D+00 E2= -0.3962522011D+00 beta-beta T2 = 0.2097128631D-01 E2= -0.7249460309D-01 ANorm= 0.1076008753D+01 E2 = -0.5412414073D+00 EUMP2 = -0.23890060901613D+03 DoAtom=TTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2853826. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001003554 -0.000070008 0.000000000 2 1 -0.000046474 0.000114866 0.000000000 3 9 0.000495133 0.000018321 0.000543212 4 9 0.000495133 0.000018321 -0.000543212 5 1 0.000029881 -0.000040750 0.000052211 6 1 0.000029881 -0.000040750 -0.000052211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003554 RMS 0.000343113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000401150 RMS 0.000167829 Search for a local minimum. Step number 4 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.40D+00 RLast= 1.35D-02 DXMaxT set to 4.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35290 R2 0.01456 0.11368 R3 0.01456 -0.02081 0.11368 R4 -0.00891 0.00205 0.00205 0.34869 R5 -0.00891 0.00205 0.00205 -0.00529 0.34869 R6 0.00454 -0.00272 -0.00272 -0.00004 -0.00004 R7 0.00454 -0.00272 -0.00272 -0.00004 -0.00004 R8 0.00624 -0.00498 -0.00498 0.00040 0.00040 R9 -0.00142 -0.00074 -0.00074 -0.00217 -0.00217 R10 -0.00142 -0.00074 -0.00074 -0.00217 -0.00217 A1 0.00497 -0.00485 -0.00485 0.00701 0.00701 A2 0.00497 -0.00485 -0.00485 0.00701 0.00701 A3 0.01261 0.00555 0.00555 -0.01946 -0.01946 A4 0.01261 0.00555 0.00555 -0.01946 -0.01946 A5 -0.00565 -0.01152 -0.01152 0.01335 0.01335 A6 0.00423 0.00196 0.00196 0.00055 0.00055 A7 -0.00778 0.00205 0.00205 0.00275 0.00275 A8 0.00423 0.00196 0.00196 0.00055 0.00055 A9 -0.00778 0.00205 0.00205 0.00275 0.00275 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 R8 R9 R10 R6 0.02905 R7 -0.00014 0.02905 R8 0.00057 0.00057 0.05117 R9 0.00074 0.00074 0.00696 0.06277 R10 0.00074 0.00074 0.00696 0.00718 0.06277 A1 -0.00138 -0.00138 -0.00516 -0.00154 -0.00154 A2 -0.00138 -0.00138 -0.00516 -0.00154 -0.00154 A3 0.00319 0.00319 0.00894 -0.00281 -0.00281 A4 0.00319 0.00319 0.00894 -0.00281 -0.00281 A5 -0.00294 -0.00294 -0.00293 0.00673 0.00673 A6 0.00037 0.00037 0.00040 -0.00037 -0.00037 A7 -0.00050 -0.00050 -0.00018 0.00112 0.00112 A8 0.00037 0.00037 0.00040 -0.00037 -0.00037 A9 -0.00050 -0.00050 -0.00018 0.00112 0.00112 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15418 A2 -0.00582 0.15418 A3 0.01377 0.01377 0.14145 A4 0.01377 0.01377 -0.01855 0.14145 A5 -0.01270 -0.01270 0.01210 0.01210 0.15266 A6 -0.00111 -0.00111 0.00630 0.00630 -0.00458 A7 -0.00102 -0.00102 -0.00284 -0.00284 0.00355 A8 -0.00111 -0.00111 0.00630 0.00630 -0.00458 A9 -0.00102 -0.00102 -0.00284 -0.00284 0.00355 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 D1 A6 0.15997 A7 -0.00207 0.16123 A8 -0.00003 -0.00207 0.15997 A9 -0.00207 0.00123 -0.00207 0.16123 D1 0.00000 0.00000 0.00000 0.00000 0.00230 Eigenvalues --- 0.03275 0.04031 0.05147 0.06480 0.07623 Eigenvalues --- 0.08417 0.12067 0.14589 0.15597 0.30201 Eigenvalues --- 0.33004 0.365641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.05636495D-06. Quartic linear search produced a step of 0.67150. Iteration 1 RMS(Cart)= 0.00171008 RMS(Int)= 0.00000595 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05039 0.00016 0.00129 -0.00030 0.00099 2.05138 R2 3.44129 -0.00040 -0.00328 -0.00347 -0.00674 3.43454 R3 3.44129 -0.00040 -0.00328 -0.00347 -0.00674 3.43454 R4 2.07623 0.00010 0.00053 0.00035 0.00088 2.07710 R5 2.07623 0.00010 0.00053 0.00035 0.00088 2.07710 R6 4.24160 -0.00006 -0.00191 -0.00203 -0.00395 4.23765 R7 4.24160 -0.00006 -0.00191 -0.00203 -0.00395 4.23765 R8 4.46454 -0.00023 -0.00155 -0.00535 -0.00690 4.45764 R9 3.61229 -0.00013 0.00225 -0.00241 -0.00016 3.61213 R10 3.61229 -0.00013 0.00225 -0.00241 -0.00016 3.61213 A1 1.93904 -0.00007 -0.00189 -0.00009 -0.00200 1.93705 A2 1.93904 -0.00007 -0.00189 -0.00009 -0.00200 1.93705 A3 2.54287 0.00010 0.00338 -0.00038 0.00299 2.54586 A4 2.54287 0.00010 0.00338 -0.00038 0.00299 2.54586 A5 1.86862 -0.00025 -0.00295 -0.00049 -0.00345 1.86517 A6 0.88273 0.00006 -0.00007 0.00050 0.00043 0.88317 A7 1.41442 0.00001 -0.00007 0.00064 0.00056 1.41498 A8 0.88273 0.00006 -0.00007 0.00050 0.00043 0.88317 A9 1.41442 0.00001 -0.00007 0.00064 0.00056 1.41498 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000168 0.000300 YES Maximum Displacement 0.004563 0.001800 NO RMS Displacement 0.001710 0.001200 NO Predicted change in Energy=-4.863287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863125 -0.008988 0.000000 2 1 0 1.074439 1.055790 0.000000 3 9 0 -0.519573 0.008548 -1.179440 4 9 0 -0.519573 0.008548 1.179440 5 1 0 1.299807 -0.496956 0.882802 6 1 0 1.299807 -0.496956 -0.882802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085544 0.000000 3 F 1.817482 2.242469 0.000000 4 F 1.817482 2.242469 2.358880 0.000000 5 H 1.099156 1.800319 2.796162 1.911458 0.000000 6 H 1.099156 1.800319 1.911458 2.796162 1.765603 6 6 H 0.000000 Stoichiometry CH3F2(1-) Framework group CS[SG(CH),X(H2F2)] Deg. of freedom 7 Full point group CS NOp 2 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 -0.003800 0.881744 0.000000 2 1 0 1.063572 1.079539 0.000000 3 9 0 -0.003800 -0.501065 1.179440 4 9 0 -0.003800 -0.501065 -1.179440 5 1 0 -0.486191 1.324580 -0.882802 6 1 0 -0.486191 1.324580 0.882802 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3939970 9.0175653 6.5133029 Standard basis: 6-31+G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 71.8433791348 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= 37 26 NBsUse= 63 1.00D-06 NBFU= 37 26 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") 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= 3016031. SCF Done: E(RHF) = -238.359328735 A.U. after 9 cycles Convg = 0.4347D-08 -V/T = 2.0029 S**2 = 0.0000 ExpMin= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 63 NBasis= 63 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 60 NOA= 11 NOB= 11 NVA= 49 NVB= 49 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2096686326D-01 E2= -0.7250900351D-01 alpha-beta T2 = 0.1158183146D+00 E2= -0.3962684689D+00 beta-beta T2 = 0.2096686326D-01 E2= -0.7250900351D-01 ANorm= 0.1075988867D+01 E2 = -0.5412864760D+00 EUMP2 = -0.23890061521086D+03 DoAtom=TTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2853826. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107629 0.000297955 0.000000000 2 1 -0.000112628 -0.000158663 0.000000000 3 9 0.000214943 -0.000023157 0.000325765 4 9 0.000214943 -0.000023157 -0.000325765 5 1 -0.000104814 -0.000046489 0.000100329 6 1 -0.000104814 -0.000046489 -0.000100329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325765 RMS 0.000165053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190157 RMS 0.000082385 Search for a local minimum. Step number 5 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.27D+00 RLast= 1.45D-02 DXMaxT set to 4.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38319 R2 0.00707 0.10513 R3 0.00707 -0.02936 0.10513 R4 -0.01886 0.00576 0.00576 0.35255 R5 -0.01886 0.00576 0.00576 -0.00142 0.35255 R6 0.00661 -0.00436 -0.00436 -0.00066 -0.00066 R7 0.00661 -0.00436 -0.00436 -0.00066 -0.00066 R8 0.01295 -0.01291 -0.01291 -0.00084 -0.00084 R9 0.00049 -0.00435 -0.00435 -0.00207 -0.00207 R10 0.00049 -0.00435 -0.00435 -0.00207 -0.00207 A1 0.00431 -0.00361 -0.00361 0.00602 0.00602 A2 0.00431 -0.00361 -0.00361 0.00602 0.00602 A3 0.02275 0.00206 0.00206 -0.02187 -0.02187 A4 0.02275 0.00206 0.00206 -0.02187 -0.02187 A5 -0.01807 -0.00962 -0.00962 0.01634 0.01634 A6 0.00853 0.00420 0.00420 -0.00209 -0.00209 A7 -0.01393 0.00573 0.00573 0.00452 0.00452 A8 0.00853 0.00420 0.00420 -0.00209 -0.00209 A9 -0.01393 0.00573 0.00573 0.00452 0.00452 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 R8 R9 R10 R6 0.02897 R7 -0.00022 0.02897 R8 -0.00011 -0.00011 0.04753 R9 -0.00014 -0.00014 0.00307 0.05844 R10 -0.00014 -0.00014 0.00307 0.00285 0.05844 A1 -0.00092 -0.00092 -0.00397 -0.00024 -0.00024 A2 -0.00092 -0.00092 -0.00397 -0.00024 -0.00024 A3 0.00322 0.00322 0.00893 -0.00489 -0.00489 A4 0.00322 0.00322 0.00893 -0.00489 -0.00489 A5 -0.00397 -0.00397 -0.00762 0.00376 0.00376 A6 0.00108 0.00108 0.00289 0.00024 0.00024 A7 -0.00066 -0.00066 -0.00005 0.00162 0.00162 A8 0.00108 0.00108 0.00289 0.00024 0.00024 A9 -0.00066 -0.00066 -0.00005 0.00162 0.00162 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15493 A2 -0.00507 0.15493 A3 0.01363 0.01363 0.14346 A4 0.01363 0.01363 -0.01654 0.14346 A5 -0.01016 -0.01016 0.00548 0.00548 0.15890 A6 -0.00032 -0.00032 0.00691 0.00691 -0.00487 A7 -0.00118 -0.00118 -0.00449 -0.00449 0.00647 A8 -0.00032 -0.00032 0.00691 0.00691 -0.00487 A9 -0.00118 -0.00118 -0.00449 -0.00449 0.00647 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 D1 A6 0.16033 A7 -0.00356 0.16199 A8 0.00033 -0.00356 0.16033 A9 -0.00356 0.00199 -0.00356 0.16199 D1 0.00000 0.00000 0.00000 0.00000 0.00230 Eigenvalues --- 0.02489 0.04035 0.05086 0.05712 0.06476 Eigenvalues --- 0.09366 0.12067 0.14586 0.15506 0.30309 Eigenvalues --- 0.33003 0.409221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51904024D-06. Quartic linear search produced a step of 0.37980. Iteration 1 RMS(Cart)= 0.00098898 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 -0.00012 0.00038 -0.00032 0.00005 2.05143 R2 3.43454 -0.00010 -0.00256 -0.00092 -0.00348 3.43106 R3 3.43454 -0.00010 -0.00256 -0.00092 -0.00348 3.43106 R4 2.07710 0.00009 0.00033 -0.00003 0.00031 2.07741 R5 2.07710 0.00009 0.00033 -0.00003 0.00031 2.07741 R6 4.23765 -0.00005 -0.00150 -0.00101 -0.00251 4.23515 R7 4.23765 -0.00005 -0.00150 -0.00101 -0.00251 4.23515 R8 4.45764 -0.00019 -0.00262 -0.00292 -0.00554 4.45210 R9 3.61213 -0.00011 -0.00006 -0.00171 -0.00177 3.61036 R10 3.61213 -0.00011 -0.00006 -0.00171 -0.00177 3.61036 A1 1.93705 0.00002 -0.00076 0.00060 -0.00016 1.93689 A2 1.93705 0.00002 -0.00076 0.00060 -0.00016 1.93689 A3 2.54586 -0.00008 0.00114 -0.00110 0.00004 2.54590 A4 2.54586 -0.00008 0.00114 -0.00110 0.00004 2.54590 A5 1.86517 0.00000 -0.00131 0.00069 -0.00062 1.86455 A6 0.88317 0.00002 0.00017 0.00042 0.00058 0.88375 A7 1.41498 0.00004 0.00021 0.00045 0.00066 1.41564 A8 0.88317 0.00002 0.00017 0.00042 0.00058 0.88375 A9 1.41498 0.00004 0.00021 0.00045 0.00066 1.41564 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.002771 0.001800 NO RMS Displacement 0.000989 0.001200 YES Predicted change in Energy=-1.276827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862545 -0.008902 0.000000 2 1 0 1.074215 1.055834 0.000000 3 9 0 -0.518984 0.008545 -1.177974 4 9 0 -0.518984 0.008545 1.177974 5 1 0 1.299620 -0.497017 0.882729 6 1 0 1.299620 -0.497017 -0.882729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085573 0.000000 3 F 1.815640 2.241143 0.000000 4 F 1.815640 2.241143 2.355947 0.000000 5 H 1.099319 1.800379 2.794532 1.910520 0.000000 6 H 1.099319 1.800379 1.910520 2.794532 1.765458 6 6 H 0.000000 Stoichiometry CH3F2(1-) Framework group CS[SG(CH),X(H2F2)] Deg. of freedom 7 Full point group CS NOp 2 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 -0.003786 0.880922 0.000000 2 1 0 1.063539 1.079129 0.000000 3 9 0 -0.003786 -0.500717 1.177974 4 9 0 -0.003786 -0.500717 -1.177974 5 1 0 -0.486342 1.324126 -0.882729 6 1 0 -0.486342 1.324126 0.882729 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4214738 9.0387586 6.5271982 Standard basis: 6-31+G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 71.9039122358 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= 37 26 NBsUse= 63 1.00D-06 NBFU= 37 26 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") 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= 3016031. SCF Done: E(RHF) = -238.359333398 A.U. after 8 cycles Convg = 0.7600D-08 -V/T = 2.0029 S**2 = 0.0000 ExpMin= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 63 NBasis= 63 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 60 NOA= 11 NOB= 11 NVA= 49 NVB= 49 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2096284497D-01 E2= -0.7251457362D-01 alpha-beta T2 = 0.1157805413D+00 E2= -0.3962541667D+00 beta-beta T2 = 0.2096284497D-01 E2= -0.7251457362D-01 ANorm= 0.1075967579D+01 E2 = -0.5412833139D+00 EUMP2 = -0.23890061671194D+03 DoAtom=TTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2853826. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057797 0.000233000 0.000000000 2 1 -0.000051929 -0.000166598 0.000000000 3 9 0.000023746 -0.000009860 0.000073928 4 9 0.000023746 -0.000009860 -0.000073928 5 1 -0.000026680 -0.000023341 0.000067589 6 1 -0.000026680 -0.000023341 -0.000067589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233000 RMS 0.000078875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000147040 RMS 0.000045615 Search for a local minimum. Step number 6 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.18D+00 RLast= 8.72D-03 DXMaxT set to 4.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.39234 R2 -0.00239 0.10366 R3 -0.00239 -0.03084 0.10366 R4 -0.02296 0.00866 0.00866 0.35481 R5 -0.02296 0.00866 0.00866 0.00083 0.35481 R6 0.00524 -0.00451 -0.00451 -0.00063 -0.00063 R7 0.00524 -0.00451 -0.00451 -0.00063 -0.00063 R8 0.00261 -0.01460 -0.01460 0.00131 0.00131 R9 -0.00984 -0.00436 -0.00436 0.00116 0.00116 R10 -0.00984 -0.00436 -0.00436 0.00116 0.00116 A1 0.01032 -0.00302 -0.00302 0.00362 0.00362 A2 0.01032 -0.00302 -0.00302 0.00362 0.00362 A3 0.01648 0.00048 0.00048 -0.02023 -0.02023 A4 0.01648 0.00048 0.00048 -0.02023 -0.02023 A5 -0.02223 -0.00654 -0.00654 0.01824 0.01824 A6 0.01358 0.00447 0.00447 -0.00400 -0.00400 A7 -0.01366 0.00809 0.00809 0.00483 0.00483 A8 0.01358 0.00447 0.00447 -0.00400 -0.00400 A9 -0.01366 0.00809 0.00809 0.00483 0.00483 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 R8 R9 R10 R6 0.02903 R7 -0.00016 0.02903 R8 -0.00037 -0.00037 0.04482 R9 -0.00049 -0.00049 0.00165 0.05907 R10 -0.00049 -0.00049 0.00165 0.00348 0.05907 A1 -0.00032 -0.00032 -0.00187 -0.00009 -0.00009 A2 -0.00032 -0.00032 -0.00187 -0.00009 -0.00009 A3 0.00248 0.00248 0.00499 -0.00693 -0.00693 A4 0.00248 0.00248 0.00499 -0.00693 -0.00693 A5 -0.00332 -0.00332 -0.00305 0.00834 0.00834 A6 0.00135 0.00135 0.00392 0.00000 0.00000 A7 -0.00030 -0.00030 0.00284 0.00409 0.00409 A8 0.00135 0.00135 0.00392 0.00000 0.00000 A9 -0.00030 -0.00030 0.00284 0.00409 0.00409 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15507 A2 -0.00493 0.15507 A3 0.01508 0.01508 0.13972 A4 0.01508 0.01508 -0.02028 0.13972 A5 -0.01276 -0.01276 0.00862 0.00862 0.16044 A6 -0.00015 -0.00015 0.00762 0.00762 -0.00673 A7 -0.00277 -0.00277 -0.00239 -0.00239 0.00657 A8 -0.00015 -0.00015 0.00762 0.00762 -0.00673 A9 -0.00277 -0.00277 -0.00239 -0.00239 0.00657 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 D1 A6 0.16055 A7 -0.00474 0.16132 A8 0.00055 -0.00474 0.16055 A9 -0.00474 0.00132 -0.00474 0.16132 D1 0.00000 0.00000 0.00000 0.00000 0.00230 Eigenvalues --- 0.02349 0.04036 0.04994 0.05432 0.06477 Eigenvalues --- 0.08711 0.12065 0.14586 0.15837 0.30363 Eigenvalues --- 0.33001 0.422331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30289051D-07. Quartic linear search produced a step of 0.21210. Iteration 1 RMS(Cart)= 0.00024687 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 -0.00015 0.00001 -0.00036 -0.00035 2.05108 R2 3.43106 0.00001 -0.00074 0.00027 -0.00046 3.43060 R3 3.43106 0.00001 -0.00074 0.00027 -0.00046 3.43060 R4 2.07741 0.00006 0.00007 0.00004 0.00011 2.07752 R5 2.07741 0.00006 0.00007 0.00004 0.00011 2.07752 R6 4.23515 -0.00002 -0.00053 0.00002 -0.00051 4.23464 R7 4.23515 -0.00002 -0.00053 0.00002 -0.00051 4.23464 R8 4.45210 -0.00005 -0.00118 -0.00011 -0.00129 4.45081 R9 3.61036 -0.00003 -0.00038 -0.00021 -0.00058 3.60978 R10 3.61036 -0.00003 -0.00038 -0.00021 -0.00058 3.60978 A1 1.93689 0.00000 -0.00003 0.00016 0.00013 1.93702 A2 1.93689 0.00000 -0.00003 0.00016 0.00013 1.93702 A3 2.54590 -0.00005 0.00001 -0.00035 -0.00035 2.54555 A4 2.54590 -0.00005 0.00001 -0.00035 -0.00035 2.54555 A5 1.86455 0.00003 -0.00013 0.00036 0.00022 1.86478 A6 0.88375 -0.00001 0.00012 -0.00001 0.00012 0.88387 A7 1.41564 0.00003 0.00014 0.00008 0.00022 1.41586 A8 0.88375 -0.00001 0.00012 -0.00001 0.00012 0.88387 A9 1.41564 0.00003 0.00014 0.00008 0.00022 1.41586 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-1.136542D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.8156 -DE/DX = 0.0 ! ! R3 R(1,4) 1.8156 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0993 -DE/DX = 0.0001 ! ! R5 R(1,6) 1.0993 -DE/DX = 0.0001 ! ! R6 R(2,3) 2.2411 -DE/DX = 0.0 ! ! R7 R(2,4) 2.2411 -DE/DX = 0.0 ! ! R8 R(3,4) 2.3559 -DE/DX = -0.0001 ! ! R9 R(3,6) 1.9105 -DE/DX = 0.0 ! ! R10 R(4,5) 1.9105 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9756 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9756 -DE/DX = 0.0 ! ! A3 A(3,1,5) 145.8692 -DE/DX = 0.0 ! ! A4 A(4,1,6) 145.8692 -DE/DX = 0.0 ! ! A5 A(5,1,6) 106.8309 -DE/DX = 0.0 ! ! A6 A(2,3,6) 50.6352 -DE/DX = 0.0 ! ! A7 A(4,3,6) 81.1101 -DE/DX = 0.0 ! ! A8 A(2,4,5) 50.6352 -DE/DX = 0.0 ! ! A9 A(3,4,5) 81.1101 -DE/DX = 0.0 ! ! D1 D(6,3,4,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862545 -0.008902 0.000000 2 1 0 1.074215 1.055834 0.000000 3 9 0 -0.518984 0.008545 -1.177974 4 9 0 -0.518984 0.008545 1.177974 5 1 0 1.299620 -0.497017 0.882729 6 1 0 1.299620 -0.497017 -0.882729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085573 0.000000 3 F 1.815640 2.241143 0.000000 4 F 1.815640 2.241143 2.355947 0.000000 5 H 1.099319 1.800379 2.794532 1.910520 0.000000 6 H 1.099319 1.800379 1.910520 2.794532 1.765458 6 6 H 0.000000 Stoichiometry CH3F2(1-) Framework group CS[SG(CH),X(H2F2)] Deg. of freedom 7 Full point group CS NOp 2 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 -0.003786 0.880922 0.000000 2 1 0 1.063539 1.079129 0.000000 3 9 0 -0.003786 -0.500717 1.177974 4 9 0 -0.003786 -0.500717 -1.177974 5 1 0 -0.486342 1.324126 -0.882729 6 1 0 -0.486342 1.324126 0.882729 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4214738 9.0387586 6.5271982 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -25.95076 -25.95074 -11.14801 -1.21063 -1.18524 Alpha occ. eigenvalues -- -0.74500 -0.42856 -0.42231 -0.34327 -0.30158 Alpha occ. eigenvalues -- -0.28392 -0.27866 -0.25056 -0.19222 Alpha virt. eigenvalues -- 0.21589 0.25901 0.26471 0.28045 0.40594 Alpha virt. eigenvalues -- 0.50722 0.50807 0.53738 0.55354 0.58211 Alpha virt. eigenvalues -- 0.60734 0.62330 0.63004 0.64909 0.74576 Alpha virt. eigenvalues -- 0.76776 1.03561 1.09940 1.17083 1.35757 Alpha virt. eigenvalues -- 1.36505 1.48495 1.73037 1.88710 1.96496 Alpha virt. eigenvalues -- 1.98931 2.13168 2.20826 2.21862 2.22329 Alpha virt. eigenvalues -- 2.26153 2.28607 2.41838 2.43842 2.46216 Alpha virt. eigenvalues -- 2.48948 2.49739 2.53060 2.56175 2.58998 Alpha virt. eigenvalues -- 2.68192 2.68581 2.78319 2.80979 3.24105 Alpha virt. eigenvalues -- 3.31807 4.81842 5.66588 5.71133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926888 0.409805 -0.021964 -0.021964 0.423687 0.423687 2 H 0.409805 0.530168 -0.025849 -0.025849 -0.033116 -0.033116 3 F -0.021964 -0.025849 9.957515 -0.137344 0.036634 -0.133654 4 F -0.021964 -0.025849 -0.137344 9.957515 -0.133654 0.036634 5 H 0.423687 -0.033116 0.036634 -0.133654 0.618303 -0.068282 6 H 0.423687 -0.033116 -0.133654 0.036634 -0.068282 0.618303 Mulliken atomic charges: 1 1 C -0.140139 2 H 0.177958 3 F -0.675337 4 F -0.675337 5 H 0.156428 6 H 0.156428 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.350675 2 H 0.000000 3 F -0.675337 4 F -0.675337 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 202.3486 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1243 Y= 4.4475 Z= 0.0000 Tot= 4.4492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1819 YY= -21.2327 ZZ= -30.1111 XY= 0.1753 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3267 YY= 2.2759 ZZ= -6.6026 XY= 0.1753 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8845 YYY= -4.4898 ZZZ= 0.0000 XYY= 0.3115 XXY= -1.0858 XXZ= 0.0000 XZZ= -0.3052 YZZ= 3.6035 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.2742 YYYY= -86.6489 ZZZZ= -146.1375 XXXY= 1.4798 XXXZ= 0.0000 YYYX= 0.9904 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.1730 XXZZ= -26.1865 YYZZ= -38.2775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2508 N-N= 7.190391223582D+01 E-N=-7.208058077059D+02 KE= 2.376622255303D+02 Symmetry A' KE= 1.349298371972D+02 Symmetry A" KE= 1.027323883332D+02 1\1\GINC-SMB09\FOpt\RMP2-FC\6-31+G(d)\C1H3F2(1-)\SMB\28-Jun-2005\0\\# OPT MP2/6-31+G(D)\\Glukhovtsev JACS, 1996, 118, 11258 F- + CH3F retent ion TS\\-1,1\C,0.8808038648,-0.0149095913,-0.0000000023\H,1.0924738454 ,1.0498267623,-0.0000000029\F,-0.5007253175,0.0025377848,-1.1779736906 \F,-0.5007253112,0.0025377848,1.1779736933\H,1.3178793144,-0.503024670 9,0.8827290183\H,1.3178793097,-0.5030246709,-0.8827290253\\Version=AM6 4L-G03RevC.02\State=1-A'\HF=-238.3593334\MP2=-238.9006167\RMSD=7.600e- 09\RMSF=7.888e-05\Dipole=1.4222552,0.0371452,0.\PG=CS [SG(C1H1),X(H2F2 )]\\@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 0 minutes 46.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 28 12:12:37 2005.