Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/392030/Gau-2618051.inp" -scrdir="/scratch/webmo-1704971/392030/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2618052. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C2H5F fluoroethane ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 F 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 1.49 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 D1 120. D2 -120. D3 180. D4 -60. D5 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.09 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,8) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.49 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(8,1,2,5) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 9 0 1.404785 0.000000 2.036667 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 1 0 -1.027662 0.000000 -0.363333 7 1 0 0.513831 0.889981 -0.363333 8 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 F 2.474153 1.490000 0.000000 4 H 2.163046 1.090000 2.119182 0.000000 5 H 2.163046 1.090000 2.119182 1.779963 0.000000 6 H 1.090000 2.163046 3.417133 2.488748 2.488748 7 H 1.090000 2.163046 2.710326 2.488748 3.059760 8 H 1.090000 2.163046 2.710326 3.059760 2.488748 6 7 8 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 Stoichiometry C2H5F Framework group CS[SG(C2HF),X(H4)] Deg. of freedom 11 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 1.179366 -0.406946 0.000000 2 6 0 0.000000 0.583355 0.000000 3 9 0 -1.283709 -0.173077 0.000000 4 1 0 0.052172 1.210501 0.889981 5 1 0 0.052172 1.210501 -0.889981 6 1 0 2.118455 0.146418 0.000000 7 1 0 1.127194 -1.034091 0.889981 8 1 0 1.127194 -1.034091 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4625923 8.7301669 7.6379009 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 76.7905814250 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 111 RedAO= T EigKep= 1.77D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (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'. Keep R1 ints in memory in symmetry-blocked form, NReq=34428108. 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. SCF Done: E(RB3LYP) = -179.121419518 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (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 -- -24.65296 -10.25654 -10.17809 -1.15739 -0.77262 Alpha occ. eigenvalues -- -0.63606 -0.49181 -0.48794 -0.43947 -0.40285 Alpha occ. eigenvalues -- -0.40016 -0.34864 -0.34804 Alpha virt. eigenvalues -- 0.00379 0.02553 0.02828 0.03919 0.06007 Alpha virt. eigenvalues -- 0.07438 0.08039 0.12097 0.12700 0.14345 Alpha virt. eigenvalues -- 0.15867 0.16964 0.19038 0.21811 0.23020 Alpha virt. eigenvalues -- 0.28257 0.30230 0.31578 0.35847 0.38436 Alpha virt. eigenvalues -- 0.43413 0.44629 0.45292 0.48131 0.52817 Alpha virt. eigenvalues -- 0.56033 0.56385 0.60197 0.62329 0.67408 Alpha virt. eigenvalues -- 0.67956 0.70285 0.80173 0.87685 0.91099 Alpha virt. eigenvalues -- 0.98072 1.00075 1.08167 1.16961 1.19181 Alpha virt. eigenvalues -- 1.20552 1.24784 1.35320 1.39918 1.42096 Alpha virt. eigenvalues -- 1.43852 1.57762 1.70086 1.71232 1.72099 Alpha virt. eigenvalues -- 1.81221 1.86603 1.94296 1.99493 2.06012 Alpha virt. eigenvalues -- 2.13458 2.17293 2.19986 2.21930 2.23494 Alpha virt. eigenvalues -- 2.31595 2.39094 2.41614 2.44712 2.53350 Alpha virt. eigenvalues -- 2.53478 2.64743 2.67497 2.74421 2.76840 Alpha virt. eigenvalues -- 2.78803 3.10541 3.19862 3.22263 3.22441 Alpha virt. eigenvalues -- 3.29744 3.35165 3.37532 3.41012 3.44125 Alpha virt. eigenvalues -- 3.48559 3.51940 4.09084 4.17665 4.21693 Alpha virt. eigenvalues -- 4.23259 4.38558 6.33773 6.36883 6.47071 Alpha virt. eigenvalues -- 9.11227 9.11239 9.29801 9.29833 9.61711 Alpha virt. eigenvalues -- 23.81748 23.97106 66.83090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.019825 0.242511 -0.075800 -0.049568 -0.049568 0.394379 2 C 0.242511 4.802838 0.195687 0.424741 0.424741 -0.027672 3 F -0.075800 0.195687 9.263168 -0.033270 -0.033270 0.006104 4 H -0.049568 0.424741 -0.033270 0.588137 -0.048863 -0.002314 5 H -0.049568 0.424741 -0.033270 -0.048863 0.588137 -0.002314 6 H 0.394379 -0.027672 0.006104 -0.002314 -0.002314 0.566477 7 H 0.415940 -0.039646 -0.000858 -0.008229 0.007625 -0.027263 8 H 0.415940 -0.039646 -0.000858 0.007625 -0.008229 -0.027263 7 8 1 C 0.415940 0.415940 2 C -0.039646 -0.039646 3 F -0.000858 -0.000858 4 H -0.008229 0.007625 5 H 0.007625 -0.008229 6 H -0.027263 -0.027263 7 H 0.553545 -0.028497 8 H -0.028497 0.553545 Mulliken charges: 1 1 C -0.313659 2 C 0.016445 3 F -0.320903 4 H 0.121742 5 H 0.121742 6 H 0.119867 7 H 0.127383 8 H 0.127383 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060974 2 C 0.259928 3 F -0.320903 Electronic spatial extent (au): = 192.3190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2425 Y= 1.0041 Z= 0.0000 Tot= 2.4570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4349 YY= -18.2534 ZZ= -18.3329 XY= -0.2989 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0944 YY= 1.0870 ZZ= 1.0075 XY= -0.2989 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5130 YYY= -0.0650 ZZZ= 0.0000 XYY= -2.5785 XXY= 0.5636 XXZ= 0.0000 XZZ= -2.6590 YZZ= 0.0246 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.3568 YYYY= -58.1737 ZZZZ= -31.1468 XXXY= 11.2358 XXXZ= 0.0000 YYYX= 8.8355 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -34.3000 XXZZ= -30.6938 YYZZ= -12.7722 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 2.1610 N-N= 7.679058142504D+01 E-N=-5.755075134019D+02 KE= 1.782818044998D+02 Symmetry A' KE= 1.678161105337D+02 Symmetry A" KE= 1.046569396618D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009832082 0.000000000 0.018393991 2 6 0.021428172 -0.000000000 -0.014722329 3 9 -0.044370626 -0.000000000 -0.012436224 4 1 0.007819586 0.001038392 0.006795892 5 1 0.007819586 -0.001038392 0.006795892 6 1 -0.001553982 0.000000000 -0.000161985 7 1 -0.000487409 -0.000262721 -0.002332618 8 1 -0.000487409 0.000262721 -0.002332618 ------------------------------------------------------------------- Cartesian Forces: Max 0.044370626 RMS 0.012015767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045978509 RMS 0.009872071 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.05720 0.05720 0.05720 0.05976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22461 0.28519 0.33450 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-1.03138049D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04328259 RMS(Int)= 0.00212829 Iteration 2 RMS(Cart)= 0.00155193 RMS(Int)= 0.00155379 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00155379 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00155379 ClnCor: largest displacement from symmetrization is 6.43D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01357 0.00000 -0.04591 -0.04591 2.86427 R2 2.05980 0.00152 0.00000 0.00424 0.00424 2.06404 R3 2.05980 0.00033 0.00000 0.00093 0.00093 2.06073 R4 2.05980 0.00033 0.00000 0.00093 0.00093 2.06073 R5 2.81569 -0.04598 0.00000 -0.13334 -0.13334 2.68235 R6 2.05980 -0.00057 0.00000 -0.00160 -0.00160 2.05820 R7 2.05980 -0.00057 0.00000 -0.00160 -0.00160 2.05820 A1 1.91063 -0.00184 0.00000 -0.01383 -0.01374 1.89689 A2 1.91063 0.00316 0.00000 0.02006 0.01991 1.93054 A3 1.91063 0.00316 0.00000 0.02006 0.01991 1.93054 A4 1.91063 -0.00109 0.00000 -0.00941 -0.00933 1.90131 A5 1.91063 -0.00109 0.00000 -0.00941 -0.00933 1.90131 A6 1.91063 -0.00231 0.00000 -0.00746 -0.00783 1.90280 A7 1.91063 0.00067 0.00000 -0.01173 -0.01093 1.89970 A8 1.91063 0.00945 0.00000 0.06489 0.06183 1.97246 A9 1.91063 0.00945 0.00000 0.06489 0.06183 1.97246 A10 1.91063 -0.00796 0.00000 -0.06860 -0.06784 1.84279 A11 1.91063 -0.00796 0.00000 -0.06860 -0.06784 1.84279 A12 1.91063 -0.00366 0.00000 0.01914 0.01350 1.92414 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00355 0.00000 -0.05146 -0.05304 -1.10023 D3 1.04720 0.00355 0.00000 0.05146 0.05304 1.10023 D4 -1.04720 -0.00052 0.00000 -0.00771 -0.00783 -1.05503 D5 1.04720 -0.00407 0.00000 -0.05917 -0.06087 0.98633 D6 3.14159 0.00303 0.00000 0.04375 0.04520 -3.09639 D7 1.04720 0.00052 0.00000 0.00771 0.00783 1.05503 D8 3.14159 -0.00303 0.00000 -0.04375 -0.04520 3.09639 D9 -1.04720 0.00407 0.00000 0.05917 0.06087 -0.98633 Item Value Threshold Converged? Maximum Force 0.045979 0.000450 NO RMS Force 0.009872 0.000300 NO Maximum Displacement 0.165977 0.001800 NO RMS Displacement 0.043128 0.001200 NO Predicted change in Energy=-5.524370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011097 0.000000 0.003942 2 6 0 -0.017504 0.000000 1.519378 3 9 0 1.316954 0.000000 2.003135 4 1 0 -0.479966 0.893515 1.936530 5 1 0 -0.479966 -0.893515 1.936530 6 1 0 -1.016798 0.000000 -0.365418 7 1 0 0.521654 0.887911 -0.370382 8 1 0 0.521654 -0.887911 -0.370382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515705 0.000000 3 F 2.387894 1.419437 0.000000 4 H 2.185041 1.089154 2.007916 0.000000 5 H 2.185041 1.089154 2.007916 1.787031 0.000000 6 H 1.092243 2.133317 3.325123 2.526959 2.526959 7 H 1.090492 2.156448 2.656026 2.514978 3.081974 8 H 1.090492 2.156448 2.656026 3.081974 2.514978 6 7 8 6 H 0.000000 7 H 1.776301 0.000000 8 H 1.776301 1.775822 0.000000 Stoichiometry C2H5F Framework group CS[SG(C2HF),X(H4)] Deg. of freedom 11 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 1.139574 -0.428807 0.000000 2 6 0 0.000000 0.570559 0.000000 3 9 0 -1.230438 -0.137130 0.000000 4 1 0 -0.020463 1.193028 0.893515 5 1 0 -0.020463 1.193028 -0.893515 6 1 0 2.084851 0.118410 0.000000 7 1 0 1.096287 -1.060403 0.887911 8 1 0 1.096287 -1.060403 -0.887911 --------------------------------------------------------------------- Rotational constants (GHZ): 35.5531390 9.3015781 8.1315133 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 78.7021366159 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 111 RedAO= T EigKep= 1.64D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/392030/Gau-2618052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000000 0.000000 0.007832 Ang= 0.90 deg. Initial guess orbital symmetries: Occupied (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") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=34428108. 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. SCF Done: E(RB3LYP) = -179.126742202 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002968527 -0.000000000 0.006020358 2 6 0.013298441 0.000000000 -0.000756110 3 9 -0.004165342 -0.000000000 -0.001062326 4 1 -0.002757695 0.000529580 -0.000709767 5 1 -0.002757695 -0.000529580 -0.000709767 6 1 -0.000188718 0.000000000 -0.002272160 7 1 -0.000230232 0.000161440 -0.000255114 8 1 -0.000230232 -0.000161440 -0.000255114 ------------------------------------------------------------------- Cartesian Forces: Max 0.013298441 RMS 0.003311725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004278143 RMS 0.001574184 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.32D-03 DEPred=-5.52D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0692D-01 Trust test= 9.63D-01 RLast= 2.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05506 0.05676 0.05736 0.06302 Eigenvalues --- 0.15729 0.16000 0.16000 0.16000 0.17565 Eigenvalues --- 0.21908 0.26718 0.30881 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.35028 RFO step: Lambda=-4.69722451D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.00784. Iteration 1 RMS(Cart)= 0.00735076 RMS(Int)= 0.00013751 Iteration 2 RMS(Cart)= 0.00011039 RMS(Int)= 0.00009762 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009762 ClnCor: largest displacement from symmetrization is 5.52D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86427 -0.00331 0.00036 -0.01477 -0.01441 2.84986 R2 2.06404 0.00095 -0.00003 0.00299 0.00296 2.06700 R3 2.06073 0.00011 -0.00001 0.00038 0.00038 2.06111 R4 2.06073 0.00011 -0.00001 0.00038 0.00038 2.06111 R5 2.68235 -0.00428 0.00105 -0.02226 -0.02121 2.66114 R6 2.05820 0.00133 0.00001 0.00367 0.00368 2.06188 R7 2.05820 0.00133 0.00001 0.00367 0.00368 2.06188 A1 1.89689 0.00297 0.00011 0.01847 0.01855 1.91544 A2 1.93054 -0.00019 -0.00016 -0.00033 -0.00050 1.93004 A3 1.93054 -0.00019 -0.00016 -0.00033 -0.00050 1.93004 A4 1.90131 -0.00129 0.00007 -0.00748 -0.00744 1.89387 A5 1.90131 -0.00129 0.00007 -0.00748 -0.00744 1.89387 A6 1.90280 -0.00005 0.00006 -0.00307 -0.00300 1.89980 A7 1.89970 0.00206 0.00009 0.01550 0.01562 1.91533 A8 1.97246 -0.00192 -0.00048 -0.01174 -0.01242 1.96004 A9 1.97246 -0.00192 -0.00048 -0.01174 -0.01242 1.96004 A10 1.84279 0.00089 0.00053 0.01268 0.01324 1.85604 A11 1.84279 0.00089 0.00053 0.01268 0.01324 1.85604 A12 1.92414 0.00047 -0.00011 -0.01308 -0.01355 1.91059 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10023 0.00128 0.00042 0.01877 0.01909 -1.08115 D3 1.10023 -0.00128 -0.00042 -0.01877 -0.01909 1.08115 D4 -1.05503 0.00016 0.00006 0.00215 0.00222 -1.05281 D5 0.98633 0.00144 0.00048 0.02092 0.02130 1.00763 D6 -3.09639 -0.00113 -0.00035 -0.01662 -0.01687 -3.11326 D7 1.05503 -0.00016 -0.00006 -0.00215 -0.00222 1.05281 D8 3.09639 0.00113 0.00035 0.01662 0.01687 3.11326 D9 -0.98633 -0.00144 -0.00048 -0.02092 -0.02130 -1.00763 Item Value Threshold Converged? Maximum Force 0.004278 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.025751 0.001800 NO RMS Displacement 0.007392 0.001200 NO Predicted change in Energy=-2.353078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009139 0.000000 0.011357 2 6 0 -0.003878 0.000000 1.519382 3 9 0 1.317426 0.000000 2.006433 4 1 0 -0.482209 0.890867 1.929333 5 1 0 -0.482209 -0.890867 1.929333 6 1 0 -1.017120 0.000000 -0.367070 7 1 0 0.517987 0.887121 -0.367717 8 1 0 0.517987 -0.887121 -0.367717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508082 0.000000 3 F 2.385780 1.408213 0.000000 4 H 2.171106 1.091102 2.009546 0.000000 5 H 2.171106 1.091102 2.009546 1.781733 0.000000 6 H 1.093807 2.141346 3.329208 2.520564 2.520564 7 H 1.090691 2.149528 2.657570 2.505364 3.072144 8 H 1.090691 2.149528 2.657570 3.072144 2.505364 6 7 8 6 H 0.000000 7 H 1.773002 0.000000 8 H 1.773002 1.774241 0.000000 Stoichiometry C2H5F Framework group CS[SG(C2HF),X(H4)] Deg. of freedom 11 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 1.134467 -0.433202 0.000000 2 6 0 -0.000000 0.560426 0.000000 3 9 0 -1.231098 -0.123285 0.000000 4 1 0 0.001331 1.190393 0.890867 5 1 0 0.001331 1.190393 -0.890867 6 1 0 2.090764 0.097750 0.000000 7 1 0 1.089826 -1.066156 0.887121 8 1 0 1.089826 -1.066156 -0.887121 --------------------------------------------------------------------- Rotational constants (GHZ): 36.1865196 9.3100185 8.1674354 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 78.9420007744 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 111 RedAO= T EigKep= 1.60D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/392030/Gau-2618052.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.000000 0.000000 0.004381 Ang= 0.50 deg. Initial guess orbital symmetries: Occupied (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') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=34428108. 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. SCF Done: E(RB3LYP) = -179.127018174 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000741328 -0.000000000 0.000058236 2 6 0.002938435 0.000000000 0.001714200 3 9 -0.000504827 0.000000000 -0.000478412 4 1 -0.001098879 0.000246617 -0.000053976 5 1 -0.001098879 -0.000246617 -0.000053976 6 1 0.000332152 0.000000000 -0.000139417 7 1 0.000086663 0.000187953 -0.000523327 8 1 0.000086663 -0.000187953 -0.000523327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938435 RMS 0.000814332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125790 RMS 0.000448862 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.76D-04 DEPred=-2.35D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 8.4853D-01 2.0034D-01 Trust test= 1.17D+00 RLast= 6.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05057 0.05580 0.05604 0.05621 Eigenvalues --- 0.14896 0.16000 0.16000 0.16242 0.17127 Eigenvalues --- 0.22545 0.28789 0.30910 0.34809 0.34813 Eigenvalues --- 0.34813 0.34855 0.35405 RFO step: Lambda=-3.37755834D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.19029. Iteration 1 RMS(Cart)= 0.00357942 RMS(Int)= 0.00004168 Iteration 2 RMS(Cart)= 0.00002066 RMS(Int)= 0.00003669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003669 ClnCor: largest displacement from symmetrization is 1.07D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84986 0.00113 -0.00274 0.00579 0.00305 2.85291 R2 2.06700 -0.00026 0.00056 -0.00122 -0.00065 2.06634 R3 2.06111 0.00038 0.00007 0.00123 0.00130 2.06240 R4 2.06111 0.00038 0.00007 0.00123 0.00130 2.06240 R5 2.66114 -0.00064 -0.00404 -0.00165 -0.00569 2.65545 R6 2.06188 0.00066 0.00070 0.00170 0.00240 2.06428 R7 2.06188 0.00066 0.00070 0.00170 0.00240 2.06428 A1 1.91544 0.00016 0.00353 -0.00204 0.00148 1.91692 A2 1.93004 0.00046 -0.00009 0.00400 0.00390 1.93394 A3 1.93004 0.00046 -0.00009 0.00400 0.00390 1.93394 A4 1.89387 -0.00034 -0.00142 -0.00200 -0.00342 1.89045 A5 1.89387 -0.00034 -0.00142 -0.00200 -0.00342 1.89045 A6 1.89980 -0.00043 -0.00057 -0.00219 -0.00277 1.89702 A7 1.91533 -0.00013 0.00297 -0.00055 0.00243 1.91776 A8 1.96004 -0.00042 -0.00236 -0.00189 -0.00432 1.95572 A9 1.96004 -0.00042 -0.00236 -0.00189 -0.00432 1.95572 A10 1.85604 0.00057 0.00252 0.00469 0.00723 1.86326 A11 1.85604 0.00057 0.00252 0.00469 0.00723 1.86326 A12 1.91059 -0.00008 -0.00258 -0.00432 -0.00703 1.90356 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.08115 0.00037 0.00363 0.00432 0.00791 -1.07324 D3 1.08115 -0.00037 -0.00363 -0.00432 -0.00791 1.07324 D4 -1.05281 -0.00004 0.00042 -0.00126 -0.00084 -1.05366 D5 1.00763 0.00034 0.00405 0.00305 0.00707 1.01470 D6 -3.11326 -0.00041 -0.00321 -0.00558 -0.00875 -3.12201 D7 1.05281 0.00004 -0.00042 0.00126 0.00084 1.05366 D8 3.11326 0.00041 0.00321 0.00558 0.00875 3.12201 D9 -1.00763 -0.00034 -0.00405 -0.00305 -0.00707 -1.01470 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.008152 0.001800 NO RMS Displacement 0.003579 0.001200 NO Predicted change in Energy=-2.464391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010299 0.000000 0.012578 2 6 0 0.000436 0.000000 1.522242 3 9 0 1.318754 0.000000 2.008692 4 1 0 -0.485453 0.889680 1.929250 5 1 0 -0.485453 -0.889680 1.929250 6 1 0 -1.015869 0.000000 -0.365096 7 1 0 0.517205 0.886798 -0.371792 8 1 0 0.517205 -0.886798 -0.371792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509695 0.000000 3 F 2.386739 1.405203 0.000000 4 H 2.170468 1.092371 2.013207 0.000000 5 H 2.170468 1.092371 2.013207 1.779361 0.000000 6 H 1.093461 2.143576 3.329464 2.517319 2.517319 7 H 1.091378 2.154257 2.663756 2.510005 3.075060 8 H 1.091378 2.154257 2.663756 3.075060 2.510005 6 7 8 6 H 0.000000 7 H 1.771093 0.000000 8 H 1.771093 1.773596 0.000000 Stoichiometry C2H5F Framework group CS[SG(C2HF),X(H4)] Deg. of freedom 11 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 1.132593 -0.439035 0.000000 2 6 0 -0.000000 0.559171 0.000000 3 9 0 -1.232222 -0.116273 0.000000 4 1 0 0.011785 1.192894 0.889680 5 1 0 0.011785 1.192894 -0.889680 6 1 0 2.091008 0.087365 0.000000 7 1 0 1.089933 -1.073759 0.886798 8 1 0 1.089933 -1.073759 -0.886798 --------------------------------------------------------------------- Rotational constants (GHZ): 36.2241934 9.3001381 8.1603183 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 78.9339991894 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 111 RedAO= T EigKep= 1.61D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/392030/Gau-2618052.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000000 -0.000000 0.002562 Ang= 0.29 deg. Initial guess orbital symmetries: Occupied (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') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=34428108. 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. SCF Done: E(RB3LYP) = -179.127043494 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070975 -0.000000000 -0.000407775 2 6 0.000159102 -0.000000000 0.000350380 3 9 -0.000093760 -0.000000000 -0.000008205 4 1 -0.000022725 0.000008693 -0.000055680 5 1 -0.000022725 -0.000008693 -0.000055680 6 1 -0.000030022 -0.000000000 0.000121717 7 1 0.000040552 -0.000012300 0.000027621 8 1 0.000040552 0.000012300 0.000027621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407775 RMS 0.000121873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230709 RMS 0.000068482 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.53D-05 DEPred=-2.46D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 8.4853D-01 7.9240D-02 Trust test= 1.03D+00 RLast= 2.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.04991 0.05557 0.05559 0.05597 Eigenvalues --- 0.15226 0.16000 0.16000 0.16245 0.17275 Eigenvalues --- 0.22522 0.28476 0.30458 0.34812 0.34813 Eigenvalues --- 0.34813 0.34973 0.35227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.95919213D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04903 -0.04903 Iteration 1 RMS(Cart)= 0.00050235 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 6.02D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85291 0.00023 0.00015 0.00063 0.00078 2.85369 R2 2.06634 -0.00001 -0.00003 -0.00000 -0.00003 2.06631 R3 2.06240 -0.00000 0.00006 -0.00005 0.00001 2.06242 R4 2.06240 -0.00000 0.00006 -0.00005 0.00001 2.06242 R5 2.65545 -0.00009 -0.00028 -0.00020 -0.00048 2.65497 R6 2.06428 -0.00000 0.00012 -0.00009 0.00003 2.06431 R7 2.06428 -0.00000 0.00012 -0.00009 0.00003 2.06431 A1 1.91692 -0.00016 0.00007 -0.00101 -0.00094 1.91599 A2 1.93394 -0.00001 0.00019 -0.00023 -0.00004 1.93390 A3 1.93394 -0.00001 0.00019 -0.00023 -0.00004 1.93390 A4 1.89045 0.00009 -0.00017 0.00072 0.00055 1.89100 A5 1.89045 0.00009 -0.00017 0.00072 0.00055 1.89100 A6 1.89702 0.00001 -0.00014 0.00008 -0.00006 1.89697 A7 1.91776 0.00008 0.00012 0.00044 0.00056 1.91832 A8 1.95572 -0.00008 -0.00021 -0.00041 -0.00062 1.95510 A9 1.95572 -0.00008 -0.00021 -0.00041 -0.00062 1.95510 A10 1.86326 0.00001 0.00035 0.00004 0.00039 1.86366 A11 1.86326 0.00001 0.00035 0.00004 0.00039 1.86366 A12 1.90356 0.00006 -0.00034 0.00034 -0.00000 1.90355 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07324 0.00002 0.00039 0.00008 0.00047 -1.07277 D3 1.07324 -0.00002 -0.00039 -0.00008 -0.00047 1.07277 D4 -1.05366 0.00000 -0.00004 0.00010 0.00006 -1.05359 D5 1.01470 0.00002 0.00035 0.00018 0.00053 1.01523 D6 -3.12201 -0.00002 -0.00043 0.00002 -0.00040 -3.12242 D7 1.05366 -0.00000 0.00004 -0.00010 -0.00006 1.05359 D8 3.12201 0.00002 0.00043 -0.00002 0.00040 3.12242 D9 -1.01470 -0.00002 -0.00035 -0.00018 -0.00053 -1.01523 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.001671 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-3.479314D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5097 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4052 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0924 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8315 -DE/DX = -0.0002 ! ! A2 A(2,1,7) 110.8066 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.8066 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.3148 -DE/DX = 0.0001 ! ! A5 A(6,1,8) 108.3148 -DE/DX = 0.0001 ! ! A6 A(7,1,8) 108.6915 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8794 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 112.0546 -DE/DX = -0.0001 ! ! A9 A(1,2,5) 112.0546 -DE/DX = -0.0001 ! ! A10 A(3,2,4) 106.7572 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.7572 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.0658 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -61.4919 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.4919 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.3701 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 58.138 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -178.8781 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 60.3701 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 178.8781 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -58.138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010299 0.000000 0.012578 2 6 0 0.000436 0.000000 1.522242 3 9 0 1.318754 0.000000 2.008692 4 1 0 -0.485453 0.889680 1.929250 5 1 0 -0.485453 -0.889680 1.929250 6 1 0 -1.015869 0.000000 -0.365096 7 1 0 0.517205 0.886798 -0.371792 8 1 0 0.517205 -0.886798 -0.371792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509695 0.000000 3 F 2.386739 1.405203 0.000000 4 H 2.170468 1.092371 2.013207 0.000000 5 H 2.170468 1.092371 2.013207 1.779361 0.000000 6 H 1.093461 2.143576 3.329464 2.517319 2.517319 7 H 1.091378 2.154257 2.663756 2.510005 3.075060 8 H 1.091378 2.154257 2.663756 3.075060 2.510005 6 7 8 6 H 0.000000 7 H 1.771093 0.000000 8 H 1.771093 1.773596 0.000000 Stoichiometry C2H5F Framework group CS[SG(C2HF),X(H4)] Deg. of freedom 11 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 1.132593 -0.439035 0.000000 2 6 0 -0.000000 0.559171 0.000000 3 9 0 -1.232222 -0.116273 0.000000 4 1 0 0.011785 1.192894 0.889680 5 1 0 0.011785 1.192894 -0.889680 6 1 0 2.091008 0.087365 0.000000 7 1 0 1.089933 -1.073759 0.886798 8 1 0 1.089933 -1.073759 -0.886798 --------------------------------------------------------------------- Rotational constants (GHZ): 36.2241934 9.3001381 8.1603183 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (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 -- -24.65679 -10.24803 -10.17340 -1.18554 -0.77149 Alpha occ. eigenvalues -- -0.63638 -0.50050 -0.49993 -0.45589 -0.40291 Alpha occ. eigenvalues -- -0.40077 -0.34724 -0.33992 Alpha virt. eigenvalues -- 0.00591 0.02698 0.03901 0.03961 0.06565 Alpha virt. eigenvalues -- 0.07494 0.08030 0.12734 0.13528 0.14718 Alpha virt. eigenvalues -- 0.17080 0.17120 0.19849 0.23098 0.23420 Alpha virt. eigenvalues -- 0.28624 0.29870 0.31646 0.35866 0.38501 Alpha virt. eigenvalues -- 0.43508 0.45060 0.46239 0.49622 0.54169 Alpha virt. eigenvalues -- 0.56359 0.56608 0.59988 0.62550 0.68274 Alpha virt. eigenvalues -- 0.70395 0.71430 0.80243 0.88251 0.89150 Alpha virt. eigenvalues -- 0.98457 1.00762 1.09643 1.16744 1.19463 Alpha virt. eigenvalues -- 1.20997 1.25467 1.35648 1.39843 1.42923 Alpha virt. eigenvalues -- 1.44543 1.59221 1.70830 1.70949 1.71818 Alpha virt. eigenvalues -- 1.85127 1.88042 1.94062 2.00166 2.06456 Alpha virt. eigenvalues -- 2.13711 2.19784 2.23022 2.23341 2.25055 Alpha virt. eigenvalues -- 2.31828 2.40439 2.41649 2.50995 2.58582 Alpha virt. eigenvalues -- 2.58942 2.65614 2.69753 2.76341 2.78299 Alpha virt. eigenvalues -- 2.80541 3.16231 3.23506 3.23605 3.25668 Alpha virt. eigenvalues -- 3.31325 3.32653 3.37125 3.41965 3.44602 Alpha virt. eigenvalues -- 3.48322 3.52635 4.18266 4.20082 4.21414 Alpha virt. eigenvalues -- 4.22286 4.48332 6.32962 6.36865 6.55221 Alpha virt. eigenvalues -- 9.12169 9.12235 9.34048 9.34460 9.68087 Alpha virt. eigenvalues -- 23.87416 23.98977 66.83621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029096 0.249821 -0.083421 -0.051063 -0.051063 0.396978 2 C 0.249821 4.772533 0.177798 0.434093 0.434093 -0.030920 3 F -0.083421 0.177798 9.296775 -0.044359 -0.044359 0.007159 4 H -0.051063 0.434093 -0.044359 0.605918 -0.051603 -0.002347 5 H -0.051063 0.434093 -0.044359 -0.051603 0.605918 -0.002347 6 H 0.396978 -0.030920 0.007159 -0.002347 -0.002347 0.567798 7 H 0.416052 -0.039471 -0.000659 -0.008710 0.007896 -0.027675 8 H 0.416052 -0.039471 -0.000659 0.007896 -0.008710 -0.027675 7 8 1 C 0.416052 0.416052 2 C -0.039471 -0.039471 3 F -0.000659 -0.000659 4 H -0.008710 0.007896 5 H 0.007896 -0.008710 6 H -0.027675 -0.027675 7 H 0.558095 -0.030440 8 H -0.030440 0.558095 Mulliken charges: 1 1 C -0.322452 2 C 0.041524 3 F -0.308275 4 H 0.110174 5 H 0.110174 6 H 0.119027 7 H 0.124914 8 H 0.124914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046404 2 C 0.261871 3 F -0.308275 Electronic spatial extent (au): = 184.3737 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9261 Y= 0.7851 Z= 0.0000 Tot= 2.0799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1597 YY= -18.3525 ZZ= -18.3655 XY= -0.3747 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8671 YY= 0.9401 ZZ= 0.9271 XY= -0.3747 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1132 YYY= -0.0355 ZZZ= 0.0000 XYY= -2.7807 XXY= 0.4891 XXZ= 0.0000 XZZ= -2.8480 YZZ= -0.0013 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.8178 YYYY= -58.5607 ZZZZ= -31.4051 XXXY= 12.9192 XXXZ= -0.0000 YYYX= 10.4604 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -32.8052 XXZZ= -29.1168 YYZZ= -13.0102 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.7224 N-N= 7.893399918938D+01 E-N=-5.798635436519D+02 KE= 1.784566693397D+02 Symmetry A' KE= 1.679770158955D+02 Symmetry A" KE= 1.047965344417D+01 B after Tr= 0.019579 -0.000000 0.028036 Rot= 0.999981 0.000000 -0.006093 0.000000 Ang= -0.70 deg. Final structure in terms of initial Z-matrix: C C,1,B1 F,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.50969541 B2=1.40520299 B3=1.09237139 B4=1.09237139 B5=1.09346101 B6=1.09137762 B7=1.09137762 A1=109.87942899 A2=112.05458226 A3=112.05458226 A4=109.83149777 A5=110.80660734 A6=110.80660734 D1=118.50808454 D2=-118.50808454 D3=180. D4=-60.37006493 D5=60.37006493 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H5F1\ESSELMAN\07-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H5F fluoroethane\\0,1\C,0.0 102986009,0.,0.012578362\C,0.0004360377,0.,1.5222415519\F,1.3187536061 ,0.,2.0086922033\H,-0.4854528383,0.8896803899,1.929250214\H,-0.4854528 383,-0.8896803899,1.929250214\H,-1.0158686788,0.,-0.3650956931\H,0.517 2048637,0.8867980423,-0.3717917594\H,0.5172048637,-0.8867980423,-0.371 7917594\\Version=ES64L-G16RevC.01\State=1-A'\HF=-179.1270435\RMSD=9.37 7e-09\RMSF=1.219e-04\Dipole=-0.7303704,0.,-0.3690375\Quadrupole=-0.475 8637,0.6892549,-0.2133913,0.,-1.0720821,0.\PG=CS [SG(C2H1F1),X(H4)]\\@ The archive entry for this job was punched. Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 2 minutes 8.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 7 09:03:05 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/392030/Gau-2618052.chk" ------------------ C2H5F fluoroethane ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0102986009,0.,0.012578362 C,0,0.0004360377,0.,1.5222415519 F,0,1.3187536061,0.,2.0086922033 H,0,-0.4854528383,0.8896803899,1.929250214 H,0,-0.4854528383,-0.8896803899,1.929250214 H,0,-1.0158686788,0.,-0.3650956931 H,0,0.5172048637,0.8867980423,-0.3717917594 H,0,0.5172048637,-0.8867980423,-0.3717917594 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5097 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0935 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0914 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0914 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4052 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0924 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0924 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.8315 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.8066 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 110.8066 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.3148 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 108.3148 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 108.6915 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8794 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.0546 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 112.0546 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 106.7572 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 106.7572 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 109.0658 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -61.4919 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 61.4919 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -60.3701 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 58.138 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) -178.8781 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 60.3701 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) 178.8781 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) -58.138 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010299 0.000000 0.012578 2 6 0 0.000436 0.000000 1.522242 3 9 0 1.318754 0.000000 2.008692 4 1 0 -0.485453 0.889680 1.929250 5 1 0 -0.485453 -0.889680 1.929250 6 1 0 -1.015869 0.000000 -0.365096 7 1 0 0.517205 0.886798 -0.371792 8 1 0 0.517205 -0.886798 -0.371792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509695 0.000000 3 F 2.386739 1.405203 0.000000 4 H 2.170468 1.092371 2.013207 0.000000 5 H 2.170468 1.092371 2.013207 1.779361 0.000000 6 H 1.093461 2.143576 3.329464 2.517319 2.517319 7 H 1.091378 2.154257 2.663756 2.510005 3.075060 8 H 1.091378 2.154257 2.663756 3.075060 2.510005 6 7 8 6 H 0.000000 7 H 1.771093 0.000000 8 H 1.771093 1.773596 0.000000 Stoichiometry C2H5F Framework group CS[SG(C2HF),X(H4)] Deg. of freedom 11 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 1.132593 -0.439035 0.000000 2 6 0 0.000000 0.559171 0.000000 3 9 0 -1.232222 -0.116273 0.000000 4 1 0 0.011785 1.192894 0.889680 5 1 0 0.011785 1.192894 -0.889680 6 1 0 2.091008 0.087365 0.000000 7 1 0 1.089933 -1.073759 0.886798 8 1 0 1.089933 -1.073759 -0.886798 --------------------------------------------------------------------- Rotational constants (GHZ): 36.2241934 9.3001381 8.1603183 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 78.9339991894 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 111 RedAO= T EigKep= 1.61D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/392030/Gau-2618052.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=34428108. 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. SCF Done: E(RB3LYP) = -179.127043494 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 111 NBasis= 111 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 111 NOA= 13 NOB= 13 NVA= 98 NVB= 98 **** Warning!!: The largest alpha MO coefficient is 0.23439937D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=34379725. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 6.07D-15 4.76D-09 XBig12= 1.51D+01 1.29D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 6.07D-15 4.76D-09 XBig12= 1.78D+00 4.10D-01. 21 vectors produced by pass 2 Test12= 6.07D-15 4.76D-09 XBig12= 2.18D-02 3.04D-02. 21 vectors produced by pass 3 Test12= 6.07D-15 4.76D-09 XBig12= 5.27D-05 1.24D-03. 21 vectors produced by pass 4 Test12= 6.07D-15 4.76D-09 XBig12= 8.62D-08 4.21D-05. 12 vectors produced by pass 5 Test12= 6.07D-15 4.76D-09 XBig12= 1.13D-10 1.75D-06. 3 vectors produced by pass 6 Test12= 6.07D-15 4.76D-09 XBig12= 1.53D-13 6.51D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 120 with 21 vectors. Isotropic polarizability for W= 0.000000 27.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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") 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') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (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 -- -24.65679 -10.24803 -10.17340 -1.18554 -0.77149 Alpha occ. eigenvalues -- -0.63638 -0.50050 -0.49993 -0.45589 -0.40291 Alpha occ. eigenvalues -- -0.40077 -0.34724 -0.33992 Alpha virt. eigenvalues -- 0.00591 0.02698 0.03901 0.03961 0.06565 Alpha virt. eigenvalues -- 0.07494 0.08030 0.12734 0.13528 0.14718 Alpha virt. eigenvalues -- 0.17080 0.17120 0.19849 0.23098 0.23420 Alpha virt. eigenvalues -- 0.28624 0.29870 0.31646 0.35866 0.38501 Alpha virt. eigenvalues -- 0.43508 0.45060 0.46239 0.49622 0.54169 Alpha virt. eigenvalues -- 0.56359 0.56608 0.59988 0.62550 0.68274 Alpha virt. eigenvalues -- 0.70395 0.71430 0.80243 0.88251 0.89150 Alpha virt. eigenvalues -- 0.98457 1.00762 1.09643 1.16744 1.19463 Alpha virt. eigenvalues -- 1.20997 1.25467 1.35648 1.39843 1.42923 Alpha virt. eigenvalues -- 1.44543 1.59221 1.70830 1.70949 1.71818 Alpha virt. eigenvalues -- 1.85127 1.88042 1.94062 2.00166 2.06456 Alpha virt. eigenvalues -- 2.13711 2.19784 2.23022 2.23341 2.25055 Alpha virt. eigenvalues -- 2.31828 2.40439 2.41649 2.50995 2.58582 Alpha virt. eigenvalues -- 2.58942 2.65614 2.69753 2.76341 2.78299 Alpha virt. eigenvalues -- 2.80541 3.16231 3.23506 3.23605 3.25668 Alpha virt. eigenvalues -- 3.31325 3.32653 3.37125 3.41965 3.44602 Alpha virt. eigenvalues -- 3.48322 3.52635 4.18266 4.20082 4.21414 Alpha virt. eigenvalues -- 4.22286 4.48332 6.32962 6.36865 6.55221 Alpha virt. eigenvalues -- 9.12169 9.12235 9.34048 9.34460 9.68087 Alpha virt. eigenvalues -- 23.87416 23.98977 66.83621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029094 0.249821 -0.083421 -0.051063 -0.051063 0.396978 2 C 0.249821 4.772533 0.177798 0.434093 0.434093 -0.030920 3 F -0.083421 0.177798 9.296775 -0.044359 -0.044359 0.007159 4 H -0.051063 0.434093 -0.044359 0.605918 -0.051603 -0.002347 5 H -0.051063 0.434093 -0.044359 -0.051603 0.605918 -0.002347 6 H 0.396978 -0.030920 0.007159 -0.002347 -0.002347 0.567798 7 H 0.416052 -0.039471 -0.000659 -0.008710 0.007896 -0.027675 8 H 0.416052 -0.039471 -0.000659 0.007896 -0.008710 -0.027675 7 8 1 C 0.416052 0.416052 2 C -0.039471 -0.039471 3 F -0.000659 -0.000659 4 H -0.008710 0.007896 5 H 0.007896 -0.008710 6 H -0.027675 -0.027675 7 H 0.558095 -0.030440 8 H -0.030440 0.558095 Mulliken charges: 1 1 C -0.322451 2 C 0.041524 3 F -0.308275 4 H 0.110174 5 H 0.110174 6 H 0.119027 7 H 0.124914 8 H 0.124914 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046404 2 C 0.261871 3 F -0.308275 APT charges: 1 1 C 0.003380 2 C 0.629802 3 F -0.544236 4 H -0.041386 5 H -0.041386 6 H 0.001677 7 H -0.003925 8 H -0.003925 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002794 2 C 0.547030 3 F -0.544236 Electronic spatial extent (au): = 184.3737 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9261 Y= 0.7851 Z= 0.0000 Tot= 2.0799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1597 YY= -18.3525 ZZ= -18.3655 XY= -0.3747 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8671 YY= 0.9401 ZZ= 0.9271 XY= -0.3747 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1132 YYY= -0.0355 ZZZ= 0.0000 XYY= -2.7807 XXY= 0.4891 XXZ= 0.0000 XZZ= -2.8480 YZZ= -0.0013 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.8178 YYYY= -58.5607 ZZZZ= -31.4051 XXXY= 12.9192 XXXZ= 0.0000 YYYX= 10.4604 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -32.8052 XXZZ= -29.1168 YYZZ= -13.0102 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.7224 N-N= 7.893399918938D+01 E-N=-5.798635468145D+02 KE= 1.784566709020D+02 Symmetry A' KE= 1.679770169102D+02 Symmetry A" KE= 1.047965399179D+01 Exact polarizability: 28.830 -0.613 27.447 -0.000 -0.000 25.672 Approx polarizability: 36.044 1.282 34.925 -0.000 0.000 34.070 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -16.6172 -7.7212 -0.0009 -0.0006 0.0008 3.5303 Low frequencies --- 247.3643 408.1662 814.2924 Diagonal vibrational polarizability: 4.0922342 1.1235253 0.5471288 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 247.3632 408.1661 814.2924 Red. masses -- 1.1295 2.9311 1.0818 Frc consts -- 0.0407 0.2877 0.4226 IR Inten -- 0.4674 6.4330 0.8959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.22 -0.00 -0.00 -0.00 -0.00 0.04 2 6 -0.00 0.00 -0.08 0.01 0.20 -0.00 -0.00 -0.00 0.07 3 9 0.00 -0.00 0.06 0.20 -0.12 -0.00 0.00 0.00 -0.02 4 1 0.04 0.08 -0.13 -0.06 0.19 0.01 -0.19 0.40 -0.22 5 1 -0.04 -0.08 -0.13 -0.06 0.19 -0.01 0.19 -0.40 -0.22 6 1 -0.00 0.00 0.60 0.01 -0.44 -0.00 -0.00 0.00 -0.18 7 1 -0.38 -0.30 -0.23 -0.54 0.00 -0.01 0.28 -0.34 -0.19 8 1 0.38 0.30 -0.23 -0.54 0.00 0.01 -0.28 0.34 -0.19 4 5 6 A' A' A' Frequencies -- 877.0241 1042.3448 1118.1820 Red. masses -- 2.3863 3.9882 2.0647 Frc consts -- 1.0814 2.5530 1.5210 IR Inten -- 25.8440 91.8420 19.0899 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.02 0.00 -0.17 0.13 0.00 -0.03 -0.19 -0.00 2 6 0.06 0.17 0.00 0.40 -0.01 -0.00 0.01 0.23 0.00 3 9 -0.16 -0.07 -0.00 -0.17 -0.10 0.00 -0.03 -0.06 -0.00 4 1 -0.15 0.14 0.01 0.46 -0.09 0.03 0.07 0.22 0.01 5 1 -0.15 0.14 -0.01 0.46 -0.09 -0.03 0.07 0.22 -0.01 6 1 0.54 -0.64 -0.00 -0.25 0.30 -0.00 -0.32 0.38 0.00 7 1 -0.21 -0.06 -0.04 -0.15 0.22 0.05 0.51 -0.11 0.08 8 1 -0.21 -0.06 0.04 -0.15 0.22 -0.05 0.51 -0.11 -0.08 7 8 9 A" A" A' Frequencies -- 1182.5276 1295.5924 1398.7545 Red. masses -- 1.5178 1.1070 1.2076 Frc consts -- 1.2505 1.0948 1.3921 IR Inten -- 4.5369 0.1239 1.8931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.12 -0.00 0.00 0.08 -0.04 0.08 -0.00 2 6 0.00 -0.00 0.17 -0.00 0.00 -0.03 -0.09 0.01 0.00 3 9 -0.00 0.00 -0.04 0.00 0.00 -0.03 -0.01 -0.02 0.00 4 1 0.31 0.45 -0.14 0.65 -0.04 0.01 0.53 -0.01 0.01 5 1 -0.31 -0.45 -0.14 -0.65 0.04 0.01 0.53 -0.01 -0.01 6 1 0.00 -0.00 0.24 0.00 -0.00 -0.11 0.21 -0.38 -0.00 7 1 -0.20 0.30 0.10 0.14 -0.20 -0.05 0.24 -0.18 -0.16 8 1 0.20 -0.30 0.10 -0.14 0.20 -0.05 0.24 -0.18 0.16 10 11 12 A' A" A' Frequencies -- 1419.8051 1481.4628 1498.6286 Red. masses -- 1.2974 1.0386 1.0565 Frc consts -- 1.5409 1.3431 1.3980 IR Inten -- 23.2676 6.2677 1.6992 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.05 -0.00 -0.00 0.00 -0.05 -0.01 -0.05 -0.00 2 6 -0.09 0.03 -0.00 0.00 -0.00 -0.02 -0.04 0.03 -0.00 3 9 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.42 0.03 -0.00 0.01 -0.05 0.00 0.09 -0.24 0.17 5 1 0.42 0.03 0.00 -0.01 0.05 0.00 0.09 -0.24 -0.17 6 1 -0.17 0.44 0.00 -0.00 0.00 0.70 0.12 -0.25 0.00 7 1 -0.44 0.06 0.05 0.49 0.07 0.05 0.10 0.47 0.36 8 1 -0.44 0.06 -0.05 -0.49 -0.07 0.05 0.10 0.47 -0.36 13 14 15 A' A' A' Frequencies -- 1516.8565 3032.2361 3039.2926 Red. masses -- 1.0897 1.0358 1.0562 Frc consts -- 1.4772 5.6114 5.7482 IR Inten -- 2.0143 13.5969 31.5368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 -0.04 0.02 -0.00 0.00 0.01 0.00 2 6 -0.01 -0.08 -0.00 0.00 0.01 -0.00 0.00 -0.06 -0.00 3 9 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 0.07 0.50 -0.39 -0.00 -0.05 -0.08 0.00 0.39 0.58 5 1 0.07 0.50 0.39 -0.00 -0.05 0.08 0.00 0.39 -0.58 6 1 0.06 -0.14 0.00 0.58 0.33 -0.00 0.00 -0.00 -0.00 7 1 0.05 0.22 0.16 -0.03 -0.30 0.42 -0.01 -0.07 0.11 8 1 0.05 0.22 -0.16 -0.03 -0.30 -0.42 -0.01 -0.07 -0.11 16 17 18 A" A' A" Frequencies -- 3077.4196 3095.1909 3112.6656 Red. masses -- 1.1090 1.0993 1.1057 Frc consts -- 6.1878 6.2049 6.3119 IR Inten -- 11.5518 26.4980 38.2433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.04 -0.06 -0.07 -0.00 0.00 0.00 -0.08 2 6 -0.00 -0.00 -0.09 -0.00 -0.01 -0.00 0.00 0.00 -0.04 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 -0.00 0.37 0.52 -0.00 0.05 0.08 -0.00 0.17 0.24 5 1 0.00 -0.37 0.52 -0.00 0.05 -0.08 0.00 -0.17 0.24 6 1 0.00 0.00 0.01 0.65 0.35 -0.00 -0.00 -0.00 -0.02 7 1 0.02 0.17 -0.24 0.01 0.26 -0.39 -0.03 -0.38 0.52 8 1 -0.02 -0.17 -0.24 0.01 0.26 0.39 0.03 0.38 0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 48.03753 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 49.821432 194.055313 221.160639 X 0.990710 0.135994 0.000000 Y -0.135994 0.990710 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.73849 0.44634 0.39163 Rotational constants (GHZ): 36.22419 9.30014 8.16032 Zero-point vibrational energy 177393.1 (Joules/Mol) 42.39796 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 355.90 587.26 1171.59 1261.84 1499.70 (Kelvin) 1608.81 1701.39 1864.07 2012.50 2042.78 2131.49 2156.19 2182.42 4362.71 4372.86 4427.72 4453.29 4478.43 Zero-point correction= 0.067565 (Hartree/Particle) Thermal correction to Energy= 0.071436 Thermal correction to Enthalpy= 0.072380 Thermal correction to Gibbs Free Energy= 0.042386 Sum of electronic and zero-point Energies= -179.059478 Sum of electronic and thermal Energies= -179.055608 Sum of electronic and thermal Enthalpies= -179.054663 Sum of electronic and thermal Free Energies= -179.084658 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 44.827 11.737 63.128 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.533 Rotational 0.889 2.981 22.285 Vibrational 43.049 5.776 3.310 Vibration 1 0.661 1.767 1.749 Vibration 2 0.773 1.452 0.933 Q Log10(Q) Ln(Q) Total Bot 0.319039D-19 -19.496157 -44.891560 Total V=0 0.381738D+12 11.581765 26.668000 Vib (Bot) 0.147281D-30 -30.831852 -70.992963 Vib (Bot) 1 0.789989D+00 -0.102379 -0.235736 Vib (Bot) 2 0.434050D+00 -0.362461 -0.834596 Vib (V=0) 0.176226D+01 0.246070 0.566597 Vib (V=0) 1 0.143492D+01 0.156829 0.361112 Vib (V=0) 2 0.116212D+01 0.065250 0.150243 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.130865D+08 7.116825 16.387095 Rotational 0.165528D+05 4.218870 9.714308 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070983 0.000000000 -0.000407818 2 6 0.000158990 -0.000000000 0.000350287 3 9 -0.000093665 0.000000000 -0.000008162 4 1 -0.000022724 0.000008702 -0.000055663 5 1 -0.000022724 -0.000008702 -0.000055663 6 1 -0.000029975 -0.000000000 0.000121751 7 1 0.000040540 -0.000012321 0.000027634 8 1 0.000040540 0.000012321 0.000027634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407818 RMS 0.000121859 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000230693 RMS 0.000068477 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00246 0.04254 0.04439 0.04907 0.07262 Eigenvalues --- 0.11933 0.12394 0.12582 0.14288 0.17573 Eigenvalues --- 0.24093 0.30135 0.31831 0.32859 0.33417 Eigenvalues --- 0.33531 0.34350 0.36195 Angle between quadratic step and forces= 24.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070126 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 7.76D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85291 0.00023 0.00000 0.00109 0.00109 2.85401 R2 2.06634 -0.00001 0.00000 -0.00008 -0.00008 2.06626 R3 2.06240 -0.00000 0.00000 -0.00003 -0.00003 2.06237 R4 2.06240 -0.00000 0.00000 -0.00003 -0.00003 2.06237 R5 2.65545 -0.00009 0.00000 -0.00063 -0.00063 2.65482 R6 2.06428 -0.00000 0.00000 0.00000 0.00000 2.06428 R7 2.06428 -0.00000 0.00000 0.00000 0.00000 2.06428 A1 1.91692 -0.00016 0.00000 -0.00145 -0.00145 1.91547 A2 1.93394 -0.00001 0.00000 -0.00011 -0.00011 1.93383 A3 1.93394 -0.00001 0.00000 -0.00011 -0.00011 1.93383 A4 1.89045 0.00009 0.00000 0.00084 0.00084 1.89129 A5 1.89045 0.00009 0.00000 0.00084 0.00084 1.89129 A6 1.89702 0.00001 0.00000 0.00004 0.00004 1.89706 A7 1.91776 0.00008 0.00000 0.00072 0.00072 1.91847 A8 1.95572 -0.00008 0.00000 -0.00083 -0.00083 1.95489 A9 1.95572 -0.00008 0.00000 -0.00083 -0.00083 1.95489 A10 1.86326 0.00001 0.00000 0.00044 0.00044 1.86370 A11 1.86326 0.00001 0.00000 0.00044 0.00044 1.86370 A12 1.90356 0.00006 0.00000 0.00020 0.00020 1.90375 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07324 0.00002 0.00000 0.00049 0.00049 -1.07274 D3 1.07324 -0.00002 0.00000 -0.00049 -0.00049 1.07274 D4 -1.05366 0.00000 0.00000 0.00005 0.00005 -1.05361 D5 1.01470 0.00002 0.00000 0.00054 0.00054 1.01524 D6 -3.12201 -0.00002 0.00000 -0.00045 -0.00045 -3.12246 D7 1.05366 -0.00000 0.00000 -0.00005 -0.00005 1.05361 D8 3.12201 0.00002 0.00000 0.00045 0.00045 3.12246 D9 -1.01470 -0.00002 0.00000 -0.00054 -0.00054 -1.01524 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.002438 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-4.914756D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5103 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4049 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0924 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.7485 -DE/DX = -0.0002 ! ! A2 A(2,1,7) 110.8004 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.8004 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.363 -DE/DX = 0.0001 ! ! A5 A(6,1,8) 108.363 -DE/DX = 0.0001 ! ! A6 A(7,1,8) 108.6938 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9204 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 112.0068 -DE/DX = -0.0001 ! ! A9 A(1,2,5) 112.0068 -DE/DX = -0.0001 ! ! A10 A(3,2,4) 106.7823 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.7823 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.077 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -61.4637 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.4637 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.3674 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 58.1689 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -178.9037 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 60.3674 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 178.9037 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -58.1689 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.818310D+00 0.207994D+01 0.693792D+01 x -0.730371D+00 -0.185642D+01 -0.619235D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.369038D+00 -0.938001D+00 -0.312883D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.273161D+02 0.404783D+01 0.450382D+01 aniso 0.294068D+01 0.435764D+00 0.484853D+00 xx 0.274352D+02 0.406548D+01 0.452346D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.256716D+02 0.380413D+01 0.423267D+01 zx 0.599599D+00 0.888515D-01 0.988606D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.288416D+02 0.427389D+01 0.475535D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01243860 -0.00000000 -0.02808967 6 -2.56711549 -0.00000000 -1.29802127 9 -2.26408939 -0.00000000 -3.93612353 1 -3.66768080 -1.68125228 -0.82535854 1 -3.66768080 1.68125228 -0.82535854 1 -0.24995610 0.00000000 2.02455595 1 1.06785489 -1.67580543 -0.55549438 1 1.06785489 1.67580543 -0.55549438 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.818310D+00 0.207994D+01 0.693792D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.818310D+00 0.207994D+01 0.693792D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.273161D+02 0.404783D+01 0.450382D+01 aniso 0.294068D+01 0.435764D+00 0.484853D+00 xx 0.280729D+02 0.415998D+01 0.462860D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.256716D+02 0.380413D+01 0.423267D+01 zx 0.921808D+00 0.136598D+00 0.151986D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.282040D+02 0.417940D+01 0.465020D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H5F1\ESSELMAN\07-Jul- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H5F fluoroethane\\0,1\C,0.0102986009,0.,0.012578362\C,0 .0004360377,0.,1.5222415519\F,1.3187536061,0.,2.0086922033\H,-0.485452 8383,0.8896803899,1.929250214\H,-0.4854528383,-0.8896803899,1.92925021 4\H,-1.0158686788,0.,-0.3650956931\H,0.5172048637,0.8867980423,-0.3717 917594\H,0.5172048637,-0.8867980423,-0.3717917594\\Version=ES64L-G16Re vC.01\State=1-A'\HF=-179.1270435\RMSD=3.527e-09\RMSF=1.219e-04\ZeroPoi nt=0.0675655\Thermal=0.071436\ETot=-179.0556075\HTot=-179.0546634\GTot =-179.0846576\Dipole=-0.7303713,0.,-0.369038\DipoleDeriv=0.0654136,0., 0.0173105,0.,0.0785002,0.,-0.0633914,0.,-0.1337749,0.883558,0.,0.26868 37,0.,0.3961337,0.,0.246879,0.,0.6097137,-0.8691257,0.,-0.3248746,0.,- 0.2838264,0.,-0.23963,0.,-0.4797552,-0.0236354,0.0427698,0.0013254,0.0 98834,-0.0791742,-0.078605,0.0286588,-0.067421,-0.0213487,-0.0236354,- 0.0427698,0.0013254,-0.098834,-0.0791742,0.078605,0.0286588,0.067421,- 0.0213487,-0.1114614,0.,-0.0686169,0.,0.0841075,0.,-0.0394251,0.,0.032 3857,0.0394431,-0.0743009,0.0524233,-0.0763293,-0.0582834,0.061184,0.0 19125,0.0317234,0.0070641,0.0394431,0.0743009,0.0524233,0.0763293,-0.0 582834,-0.061184,0.019125,-0.0317234,0.0070641\Polar=27.4352313,0.,25. 6715521,0.5995994,0.,28.8416497\Quadrupole=-0.475863,0.6892544,-0.2133 914,0.,-1.0720817,0.\PG=CS [SG(C2H1F1),X(H4)]\NImag=0\\0.56889994,0.,0 .57229361,-0.00583461,0.,0.48054024,-0.07379008,0.,0.01447746,0.456988 26,0.,-0.08670511,0.,0.,0.61735063,0.02682233,0.,-0.20528918,-0.066107 86,0.,0.49378405,-0.01919546,0.,-0.01394007,-0.20201967,0.,-0.04325477 ,0.28899988,0.,0.00421626,0.,0.,-0.06527802,0.,0.,0.04458045,-0.049747 53,0.,-0.01559055,-0.04258306,0.,-0.07604264,0.08611655,0.,0.08252080, 0.00313075,-0.00043666,0.00113130,-0.08767629,0.08012732,0.04175724,-0 .03682572,0.02771923,0.00249639,0.11099759,-0.00139142,0.00207345,0.00 085606,0.08750394,-0.23213486,-0.07944432,0.00286532,0.00721939,0.0034 0273,-0.09837263,0.24071738,0.01437035,-0.02882562,-0.01284949,0.04413 308,-0.08039791,-0.08952616,-0.01255462,0.01129073,0.00564407,-0.04082 954,0.08606863,0.09428682,0.00313075,0.00043666,0.00113130,-0.08767629 ,-0.08012732,0.04175724,-0.03682572,-0.02771923,0.00249639,0.00921541, 0.01005013,-0.00450554,0.11099759,0.00139142,0.00207345,-0.00085606,-0 .08750394,-0.23213486,0.07944432,-0.00286532,0.00721939,-0.00340273,-0 .01005013,-0.02057418,0.01043417,0.09837263,0.24071738,0.01437035,0.02 882562,-0.01284950,0.04413308,0.08039791,-0.08952616,-0.01255462,-0.01 129073,0.00564407,-0.00450554,-0.01043417,0.00632701,-0.04082954,-0.08 606863,0.09428682,-0.27488991,0.,-0.08342032,-0.00179576,0.,0.00068702 ,0.00274485,0.,0.00033299,0.00033263,-0.00010094,-0.00061021,0.0003326 3,0.00010094,-0.00061021,0.29937123,0.,-0.04524940,0.,0.,-0.00263488,0 .,0.,0.00149563,0.,0.00020535,0.00002565,0.00022604,-0.00020535,0.0000 2565,-0.00022604,0.,0.04467844,-0.08162779,0.,-0.07888687,-0.03182351, 0.,-0.00439146,-0.00317712,0.,-0.00961050,0.00080984,-0.00083079,0.000 97638,0.00080984,0.00083079,0.00097638,0.09285129,0.,0.08313071,-0.103 64299,-0.09921107,0.04322748,-0.00201508,-0.00019930,-0.00083061,0.001 56092,0.00067320,0.00044414,-0.00022527,-0.00006533,0.00023671,0.00105 089,0.00048909,-0.00024024,-0.01304783,-0.02448667,0.01107872,0.108448 26,-0.09953019,-0.22435112,0.07276624,0.00036342,0.00076855,0.00017477 ,0.00118632,0.00027345,0.00017213,0.00042477,0.00105139,0.00053768,-0. 00038275,0.00162178,-0.00066629,0.00061300,0.00082945,-0.00134693,0.11 006277,0.23999206,0.04082344,0.07108652,-0.07753733,0.01888540,0.03129 100,-0.01450423,-0.00031767,-0.00154609,0.00371737,-0.00019214,-0.0003 8082,0.00168718,-0.00066754,-0.00076268,-0.00654581,-0.00461528,-0.010 56787,0.00390268,-0.04754699,-0.08037883,0.08572622,-0.10364299,0.0992 1107,0.04322748,-0.00201508,0.00019930,-0.00083061,0.00156092,-0.00067 320,0.00044414,0.00105089,-0.00048909,-0.00024024,-0.00022527,0.000065 33,0.00023671,-0.01304783,0.02448667,0.01107872,0.00787111,-0.01273732 ,-0.00636921,0.10844826,0.09953019,-0.22435112,-0.07276624,-0.00036342 ,0.00076855,-0.00017477,-0.00118632,0.00027345,-0.00017213,0.00038275, 0.00162178,0.00066629,-0.00042477,0.00105139,-0.00053768,-0.00061300,0 .00082945,0.00134693,0.01273732,-0.02018555,-0.00874123,-0.11006277,0. 23999206,0.04082344,-0.07108652,-0.07753733,0.01888540,-0.03129100,-0. 01450423,-0.00031767,0.00154609,0.00371737,-0.00066754,0.00076268,-0.0 0654581,-0.00019214,0.00038082,0.00168718,-0.00461528,0.01056787,0.003 90268,-0.00636921,0.00874123,0.00355392,-0.04754699,0.08037883,0.08572 622\\0.00007098,0.,0.00040782,-0.00015899,0.,-0.00035029,0.00009366,0. ,0.00000816,0.00002272,-0.00000870,0.00005566,0.00002272,0.00000870,0. 00005566,0.00002997,0.,-0.00012175,-0.00004054,0.00001232,-0.00002763, -0.00004054,-0.00001232,-0.00002763\\\@ The archive entry for this job was punched. A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 2 minutes 7.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.5 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 7 09:03:14 2026.