Entering Gaussian System, Link 0=g16 Input=microsolvation_water.com Output=microsolvation_water.log Initial command: /home/steven/g16/l1.exe "/s/steven/Gau-25835.inp" -scrdir="/s/steven/" Entering Link 1 = /home/steven/g16/l1.exe PID= 25836. 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: AM64L-G16RevC.01 3-Jul-2019 22-Dec-2023 ****************************************** %mem=100MW %NprocShared=4 Will use up to 4 processors via shared memory. %chk=CH3F+F-_h2o_ts ------------------------------------ #MP2/aug-cc-pVDZ OPT(TS,CalcFC) FREQ ------------------------------------ 1/5=1,10=4,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=9,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=3,8=1,10=1,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3,76=2/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/10=1,12=2,25=1,44=2/1,2,3,16; 1/5=1,10=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,7=10,11=9,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=1/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/5=1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99/9=10/99; -------------------- TS of F-(H2O) + CH3F -------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 F 1.79458 -0.78507 0.01602 C 0.09442 -1.18539 0.00654 H -0.11576 -0.65365 0.92598 H -0.0925 -0.70819 -0.94721 H 0.27309 -2.25195 0.0398 F -1.78367 -1.62547 -0.00399 O 1.77673 1.8579 -0.06204 H 1.85113 0.86732 -0.03195 H 0.8214 1.99275 -0.07831 Add virtual bond connecting atoms H8 and F1 Dist= 3.13D+00. Add virtual bond connecting atoms C2 and F1 Dist= 3.30D+00. Add virtual bond connecting atoms F6 and C2 Dist= 3.65D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7467 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.6541 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0827 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0827 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.929 calculate D2E/DX2 analytically ! ! R7 R(7,8) 0.9938 calculate D2E/DX2 analytically ! ! R8 R(7,9) 0.9649 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 105.1937 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 94.1164 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 94.1177 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 93.7285 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 119.8719 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 119.3461 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 85.8526 calculate D2E/DX2 analytically ! ! A8 A(4,2,5) 119.3453 calculate D2E/DX2 analytically ! ! A9 A(4,2,6) 85.8514 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 86.3337 calculate D2E/DX2 analytically ! ! A11 A(8,7,9) 102.352 calculate D2E/DX2 analytically ! ! A12 L(1,2,6,3,-1) 179.969 calculate D2E/DX2 analytically ! ! A13 L(1,8,7,6,-1) 173.7474 calculate D2E/DX2 analytically ! ! A14 L(1,2,6,3,-2) 179.9459 calculate D2E/DX2 analytically ! ! A15 L(1,8,7,6,-2) 179.9989 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -60.2134 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,4) 60.1727 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 179.9793 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,9) -0.0209 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= 37 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 1.794577 -0.785069 0.016020 2 6 0 0.094419 -1.185395 0.006538 3 1 0 -0.115761 -0.653655 0.925975 4 1 0 -0.092501 -0.708190 -0.947209 5 1 0 0.273088 -2.251949 0.039802 6 9 0 -1.783672 -1.625467 -0.003995 7 8 0 1.776734 1.857896 -0.062042 8 1 0 1.851126 0.867319 -0.031948 9 1 0 0.821395 1.992751 -0.078314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.746679 0.000000 3 H 2.120066 1.082722 0.000000 4 H 2.120090 1.082727 1.874122 0.000000 5 H 2.113583 1.081927 1.868435 1.868432 0.000000 6 F 3.675668 1.928990 2.142706 2.142688 2.150502 7 O 2.644178 3.478003 3.296302 3.295809 4.377460 8 H 1.654050 2.702061 2.664511 2.664135 3.496453 9 H 2.944871 3.261335 2.981665 2.980817 4.281597 6 7 8 9 6 F 0.000000 7 O 4.981333 0.000000 8 H 4.407553 0.993823 0.000000 9 H 4.459081 0.964947 1.526137 0.000000 Stoichiometry CH5F2O(1-) Framework group C1[X(CH5F2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.709161 1.177562 -0.000013 2 6 0 0.814186 0.322986 -0.000003 3 1 0 0.619495 -0.182907 0.937257 4 1 0 0.619187 -0.183533 -0.936866 5 1 0 1.403767 1.230157 -0.000409 6 9 0 2.495507 -0.622614 0.000012 7 8 0 -2.483239 -0.783132 0.000041 8 1 0 -1.868202 -0.002483 0.000010 9 1 0 -1.870562 -1.528618 -0.000294 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0607915 2.0531718 1.7257960 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 227 primitive gaussians, 145 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 117.6014496751 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 5.36D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=46241404. 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(RHF) = -314.539173219 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0014 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 137 NBasis= 137 NAE= 19 NBE= 19 NFC= 4 NFV= 0 NROrb= 133 NOA= 15 NOB= 15 NVA= 118 NVB= 118 **** Warning!!: The largest alpha MO coefficient is 0.15283208D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Permanent disk used for amplitudes= 6206977 words. Estimated scratch disk usage= 87997151 words. Actual scratch disk usage= 80193759 words. JobTyp=1 Pass 1: I= 5 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2951291291D-01 E2= -0.1083931596D+00 alpha-beta T2 = 0.1631051969D+00 E2= -0.6169749741D+00 beta-beta T2 = 0.2951291291D-01 E2= -0.1083931596D+00 ANorm= 0.1105500350D+01 E2 = -0.8337612932D+00 EUMP2 = -0.31537293451184D+03 G2DrvN: will do 10 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=111111111 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 canonical form, NReq=46242771. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 30. 27 vectors produced by pass 0 Test12= 7.47D-15 3.33D-09 XBig12= 8.71D+00 1.23D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.47D-15 3.33D-09 XBig12= 4.47D-01 1.31D-01. 27 vectors produced by pass 2 Test12= 7.47D-15 3.33D-09 XBig12= 1.90D-02 2.35D-02. 27 vectors produced by pass 3 Test12= 7.47D-15 3.33D-09 XBig12= 2.40D-04 3.43D-03. 27 vectors produced by pass 4 Test12= 7.47D-15 3.33D-09 XBig12= 2.14D-06 2.29D-04. 27 vectors produced by pass 5 Test12= 7.47D-15 3.33D-09 XBig12= 1.98D-08 2.29D-05. 26 vectors produced by pass 6 Test12= 7.47D-15 3.33D-09 XBig12= 1.44D-10 1.99D-06. 8 vectors produced by pass 7 Test12= 7.47D-15 3.33D-09 XBig12= 1.01D-12 1.63D-07. 3 vectors produced by pass 8 Test12= 7.47D-15 3.33D-09 XBig12= 5.52D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 199 with 30 vectors. 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. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 10053128 In DefCFB: NBatch= 1 ICI= 19 ICA=118 LFMax= 24 Large arrays: LIAPS= 178149320 LIARS= 56890750 words. Semi-Direct transformation. ModeAB= 4 MOrb= 19 LenV= 104236303 LASXX= 22081591 LTotXX= 22081591 LenRXX= 44645307 LTotAB= 22563716 MaxLAS= 27274234 LenRXY= 0 NonZer= 66726898 LenScr= 100855296 LnRSAI= 27274234 LnScr1= 41665536 LExtra= 0 Total= 214440373 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 19. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2951291291D-01 E2= -0.1083931596D+00 alpha-beta T2 = 0.1631051969D+00 E2= -0.6169749741D+00 beta-beta T2 = 0.2951291291D-01 E2= -0.1083931596D+00 ANorm= 0.1563413587D+01 E2 = -0.8337612932D+00 EUMP2 = -0.31537293451184D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.16D-03 Max=1.18D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.03D-03 Max=2.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.21D-04 Max=6.08D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.41D-04 Max=1.57D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.35D-05 Max=5.99D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.72D-05 Max=2.08D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.73D-06 Max=5.66D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.72D-06 Max=2.77D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.24D-07 Max=3.61D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.19D-08 Max=1.23D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.92D-08 Max=2.82D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.90D-09 Max=2.50D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.94D-10 Max=4.82D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.24D-10 Max=1.10D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=1.69D-11 Max=1.43D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Would need an additional 8752190 words for in-memory AO integral storage. DD1Dir will call FoFJK 2 times, MxPair= 190 NAB= 190 NAA= 0 NBB= 0 NumPrc= 4. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 190 IRICut= 237 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 190 NMatS0= 0 NMatT0= 95 NMatD0= 190 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 98.36% of shell-pairs survive, threshold= 0.20 IRatSp=98. Discarding MO integrals. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -26.03458 -25.95276 -20.40494 -11.16059 -1.30005 Alpha occ. eigenvalues -- -1.20492 -1.17665 -0.76757 -0.54329 -0.46962 Alpha occ. eigenvalues -- -0.46565 -0.42263 -0.40158 -0.36468 -0.35470 Alpha occ. eigenvalues -- -0.33780 -0.28827 -0.28820 -0.26878 Alpha virt. eigenvalues -- 0.15178 0.15966 0.17263 0.18541 0.18821 Alpha virt. eigenvalues -- 0.26288 0.27850 0.28983 0.31096 0.34056 Alpha virt. eigenvalues -- 0.36046 0.37039 0.39244 0.39874 0.41972 Alpha virt. eigenvalues -- 0.42478 0.43735 0.45483 0.46103 0.49309 Alpha virt. eigenvalues -- 0.50779 0.51262 0.52850 0.55687 0.56589 Alpha virt. eigenvalues -- 0.56810 0.59266 0.62170 0.62467 0.63708 Alpha virt. eigenvalues -- 0.67032 0.67121 0.71343 0.72459 0.73545 Alpha virt. eigenvalues -- 0.76994 0.77459 0.79246 0.81417 0.82247 Alpha virt. eigenvalues -- 0.85385 0.86493 0.88704 0.89998 0.94897 Alpha virt. eigenvalues -- 0.96295 1.09994 1.11502 1.23405 1.24318 Alpha virt. eigenvalues -- 1.27724 1.27959 1.32543 1.35068 1.35376 Alpha virt. eigenvalues -- 1.39794 1.52489 1.56416 1.60925 1.64237 Alpha virt. eigenvalues -- 1.64807 1.65053 1.66533 1.73828 1.74403 Alpha virt. eigenvalues -- 1.75797 1.80369 1.82211 1.84604 1.86866 Alpha virt. eigenvalues -- 1.87935 1.92678 1.93792 1.99963 2.00648 Alpha virt. eigenvalues -- 2.03043 2.11652 2.13603 2.14981 2.19381 Alpha virt. eigenvalues -- 2.20418 2.26870 2.32452 2.33715 2.36764 Alpha virt. eigenvalues -- 2.39024 2.39863 2.48305 2.54769 2.56654 Alpha virt. eigenvalues -- 2.59200 2.66413 2.71035 2.73402 2.77762 Alpha virt. eigenvalues -- 2.92869 3.10297 3.17776 3.22659 3.25013 Alpha virt. eigenvalues -- 3.25914 3.37440 3.76514 3.84660 3.90016 Alpha virt. eigenvalues -- 3.90447 4.32857 4.58969 5.24305 5.25442 Alpha virt. eigenvalues -- 5.25944 5.27415 5.29651 5.36128 5.37435 Alpha virt. eigenvalues -- 5.40509 5.45543 5.51722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 F 10.046975 -0.031715 -0.061081 -0.061086 -0.080283 0.033728 2 C -0.031715 4.005359 0.403882 0.403892 0.430308 -0.035419 3 H -0.061081 0.403882 0.945824 -0.081273 -0.131246 -0.052302 4 H -0.061086 0.403892 -0.081273 0.945859 -0.131262 -0.052306 5 H -0.080283 0.430308 -0.131246 -0.131262 1.037060 -0.042185 6 F 0.033728 -0.035419 -0.052302 -0.052306 -0.042185 10.024438 7 O -0.053140 -0.000651 0.005958 0.005958 -0.003883 0.000494 8 H 0.030168 -0.005584 -0.004327 -0.004321 0.000791 0.000712 9 H -0.004410 -0.003273 0.002745 0.002747 -0.001529 -0.000146 7 8 9 1 F -0.053140 0.030168 -0.004410 2 C -0.000651 -0.005584 -0.003273 3 H 0.005958 -0.004327 0.002745 4 H 0.005958 -0.004321 0.002747 5 H -0.003883 0.000791 -0.001529 6 F 0.000494 0.000712 -0.000146 7 O 7.932655 0.247655 0.337869 8 H 0.247655 0.429679 -0.042145 9 H 0.337869 -0.042145 0.585473 Mulliken charges: 1 1 F -0.819156 2 C 0.833200 3 H -0.028180 4 H -0.028208 5 H -0.077771 6 F -0.877013 7 O -0.472914 8 H 0.347371 9 H 0.122670 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.819156 2 C 0.699042 6 F -0.877013 7 O -0.002873 APT charges: 1 1 F -1.084080 2 C 1.227891 3 H -0.025643 4 H -0.025655 5 H -0.023444 6 F -1.082904 7 O -0.670821 8 H 0.468111 9 H 0.216545 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F -1.084080 2 C 1.153149 6 F -1.082904 7 O 0.013835 Electronic spatial extent (au): = 626.7294 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3117 Y= 0.1765 Z= -0.0006 Tot= 2.3184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7155 YY= -29.7994 ZZ= -26.2086 XY= 6.8614 XZ= 0.0008 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1410 YY= 9.7751 ZZ= 13.3659 XY= 6.8614 XZ= 0.0008 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.9409 YYY= -6.1799 ZZZ= 0.0009 XYY= -1.2227 XXY= 27.6065 XXZ= -0.0021 XZZ= 1.8446 YZZ= 0.5556 YYZ= -0.0025 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -832.8214 YYYY= -122.5664 ZZZZ= -30.4080 XXXY= 4.0880 XXXZ= 0.0005 YYYX= 13.5942 YYYZ= 0.0025 ZZZX= 0.0014 ZZZY= 0.0009 XXYY= -126.0060 XXZZ= -104.1056 YYZZ= -27.1225 XXYZ= 0.0034 YYXZ= 0.0022 ZZXY= -2.7851 N-N= 1.176014496751D+02 E-N=-9.939600746523D+02 KE= 3.140933310801D+02 Exact polarizability: 54.817 -7.299 39.215 0.000 0.000 32.653 Approx polarizability: 30.625 -2.740 27.813 -0.000 0.000 24.569 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 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 9 -0.000000202 -0.000000450 -0.000001182 2 6 -0.000000529 0.000002070 -0.000001291 3 1 -0.000000965 0.000001002 0.000002628 4 1 0.000000926 -0.000000317 -0.000000912 5 1 0.000000286 -0.000001712 0.000000122 6 9 0.000000438 -0.000000417 -0.000000049 7 8 0.000000042 0.000000420 -0.000001500 8 1 -0.000000003 -0.000000335 0.000001402 9 1 0.000000006 -0.000000260 0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002628 RMS 0.000001002 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002911 RMS 0.000000898 Search for a saddle point. Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03174 0.00042 0.00261 0.01302 0.02021 Eigenvalues --- 0.02491 0.03154 0.06971 0.07019 0.07311 Eigenvalues --- 0.07429 0.10203 0.10556 0.10660 0.13704 Eigenvalues --- 0.17619 0.38815 0.39189 0.39324 0.44401 Eigenvalues --- 0.54303 Eigenvectors required to have negative eigenvalues: R6 R1 A4 A9 A7 1 0.64148 -0.55496 0.20969 -0.20863 -0.20863 A2 A3 A10 R2 A5 1 0.20470 0.20469 -0.20177 0.12901 -0.04951 RFO step: Lambda0=1.644118869D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025558 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30074 -0.00000 0.00000 -0.00001 -0.00001 3.30074 R2 3.12570 -0.00000 0.00000 -0.00000 -0.00000 3.12570 R3 2.04605 0.00000 0.00000 0.00001 0.00001 2.04606 R4 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 R5 2.04455 0.00000 0.00000 0.00000 0.00000 2.04455 R6 3.64526 -0.00000 0.00000 0.00000 0.00000 3.64526 R7 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 R8 1.82349 -0.00000 0.00000 0.00000 0.00000 1.82349 A1 1.83598 -0.00000 0.00000 -0.00002 -0.00002 1.83596 A2 1.64264 0.00000 0.00000 0.00002 0.00002 1.64266 A3 1.64266 -0.00000 0.00000 -0.00001 -0.00001 1.64266 A4 1.63587 -0.00000 0.00000 -0.00000 -0.00000 1.63587 A5 2.09216 0.00000 0.00000 0.00001 0.00001 2.09217 A6 2.08298 -0.00000 0.00000 -0.00001 -0.00001 2.08297 A7 1.49841 0.00000 0.00000 -0.00001 -0.00001 1.49840 A8 2.08297 -0.00000 0.00000 0.00000 0.00000 2.08297 A9 1.49839 0.00000 0.00000 0.00001 0.00001 1.49840 A10 1.50681 -0.00000 0.00000 -0.00001 -0.00001 1.50680 A11 1.78638 -0.00000 0.00000 -0.00000 -0.00000 1.78637 A12 3.14105 0.00000 0.00000 0.00001 0.00001 3.14106 A13 3.03246 -0.00000 0.00000 -0.00002 -0.00002 3.03245 A14 3.14065 0.00000 0.00000 0.00001 0.00001 3.14066 A15 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D1 -1.05092 0.00000 0.00000 0.00035 0.00035 -1.05057 D2 1.05021 0.00000 0.00000 0.00036 0.00036 1.05057 D3 3.14123 0.00000 0.00000 0.00036 0.00036 -3.14159 D4 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000750 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-5.376116D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7467 -DE/DX = 0.0 ! ! R2 R(1,8) 1.6541 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0827 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,6) 1.929 -DE/DX = 0.0 ! ! R7 R(7,8) 0.9938 -DE/DX = 0.0 ! ! R8 R(7,9) 0.9649 -DE/DX = 0.0 ! ! A1 A(2,1,8) 105.1937 -DE/DX = 0.0 ! ! A2 A(1,2,3) 94.1164 -DE/DX = 0.0 ! ! A3 A(1,2,4) 94.1177 -DE/DX = 0.0 ! ! A4 A(1,2,5) 93.7285 -DE/DX = 0.0 ! ! A5 A(3,2,4) 119.8719 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.3461 -DE/DX = 0.0 ! ! A7 A(3,2,6) 85.8526 -DE/DX = 0.0 ! ! A8 A(4,2,5) 119.3453 -DE/DX = 0.0 ! ! A9 A(4,2,6) 85.8514 -DE/DX = 0.0 ! ! A10 A(5,2,6) 86.3337 -DE/DX = 0.0 ! ! A11 A(8,7,9) 102.352 -DE/DX = 0.0 ! ! A12 L(1,2,6,3,-1) 179.969 -DE/DX = 0.0 ! ! A13 L(1,8,7,6,-1) 173.7474 -DE/DX = 0.0 ! ! A14 L(1,2,6,3,-2) 179.9459 -DE/DX = 0.0 ! ! A15 L(1,8,7,6,-2) 179.9989 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -60.2134 -DE/DX = 0.0 ! ! D2 D(8,1,2,4) 60.1727 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -180.0207 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -0.0209 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 1.794577 -0.785069 0.016020 2 6 0 0.094419 -1.185395 0.006538 3 1 0 -0.115761 -0.653655 0.925975 4 1 0 -0.092501 -0.708190 -0.947209 5 1 0 0.273088 -2.251949 0.039802 6 9 0 -1.783672 -1.625467 -0.003995 7 8 0 1.776734 1.857896 -0.062042 8 1 0 1.851126 0.867319 -0.031948 9 1 0 0.821395 1.992751 -0.078314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.746679 0.000000 3 H 2.120066 1.082722 0.000000 4 H 2.120090 1.082727 1.874122 0.000000 5 H 2.113583 1.081927 1.868435 1.868432 0.000000 6 F 3.675668 1.928990 2.142706 2.142688 2.150502 7 O 2.644178 3.478003 3.296302 3.295809 4.377460 8 H 1.654050 2.702061 2.664511 2.664135 3.496453 9 H 2.944871 3.261335 2.981665 2.980817 4.281597 6 7 8 9 6 F 0.000000 7 O 4.981333 0.000000 8 H 4.407553 0.993823 0.000000 9 H 4.459081 0.964947 1.526137 0.000000 Stoichiometry CH5F2O(1-) Framework group C1[X(CH5F2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.709161 1.177562 -0.000013 2 6 0 0.814186 0.322986 -0.000003 3 1 0 0.619495 -0.182907 0.937257 4 1 0 0.619187 -0.183533 -0.936866 5 1 0 1.403767 1.230157 -0.000409 6 9 0 2.495507 -0.622614 0.000012 7 8 0 -2.483239 -0.783132 0.000041 8 1 0 -1.868202 -0.002483 0.000010 9 1 0 -1.870562 -1.528618 -0.000294 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0607915 2.0531718 1.7257960 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.925788D+00 0.235312D+01 0.784916D+01 x 0.737376D+00 0.187422D+01 0.625174D+01 y 0.559735D+00 0.142270D+01 0.474563D+01 z -0.746623D-02 -0.189773D-01 -0.633013D-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 0.422283D+02 0.625759D+01 0.696251D+01 aniso 0.234237D+02 0.347103D+01 0.386204D+01 xx 0.549566D+02 0.814372D+01 0.906111D+01 yx 0.714721D+01 0.105911D+01 0.117842D+01 yy 0.390713D+02 0.578977D+01 0.644199D+01 zx 0.685069D-01 0.101517D-01 0.112953D-01 zy -0.998040D-01 -0.147894D-01 -0.164555D-01 zz 0.326571D+02 0.483928D+01 0.538442D+01 ---------------------------------------------------------------------- Dipole orientation: 9 1.91851007 -2.60151322 1.80387415 6 1.14196867 -1.50865635 -1.21234201 1 -0.87290242 -1.73178455 -0.93517226 1 2.01237564 0.32197852 -0.93392359 1 2.19207336 -2.98332239 -2.16250498 9 0.28227212 -0.29878876 -4.54176813 8 -0.40083721 0.65796726 4.79789141 1 0.51330690 -0.62674849 3.77763236 1 -1.15080010 1.71392442 3.51429835 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.925788D+00 0.235312D+01 0.784916D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.925788D+00 0.235312D+01 0.784916D+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 0.422283D+02 0.625759D+01 0.696251D+01 aniso 0.234237D+02 0.347103D+01 0.386204D+01 xx 0.344482D+02 0.510470D+01 0.567974D+01 yx -0.252480D+01 -0.374137D+00 -0.416284D+00 yy 0.362047D+02 0.536499D+01 0.596935D+01 zx 0.331737D+01 0.491584D+00 0.546961D+00 zy -0.467244D+01 -0.692384D+00 -0.770381D+00 zz 0.560320D+02 0.830309D+01 0.923843D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-ODIN\FTS\RMP2-FC\Aug-CC-pVDZ\C1H5F2O1(1-)\STEVEN\22-Dec-2023\ 0\\#MP2/aug-cc-pVDZ OPT(TS,CalcFC) FREQ\\TS of F-(H2O) + CH3F\\-1,1\F, 1.7945766416,-0.7850686186,0.0160195641\C,0.0944192186,-1.1853948563,0 .0065383498\H,-0.1157607456,-0.6536548289,0.9259753804\H,-0.0925006691 ,-0.7081901376,-0.9472088741\H,0.2730875112,-2.2519490524,0.0398018574 \F,-1.7836720794,-1.6254666675,-0.0039945266\O,1.776734364,1.857896172 8,-0.0620420218\H,1.8511262952,0.8673186283,-0.031947655\H,0.821395463 5,1.9927513601,-0.0783140742\\Version=AM64L-G16RevC.01\State=1-A\HF=-3 14.5391732\MP2=-315.3729345\RMSD=6.429e-09\RMSF=1.002e-06\Dipole=0.737 3763,0.559735,-0.0074662\Polar=54.9565652,7.1472127,39.0713089,0.06850 69,-0.099804,32.6570637\PG=C01 [X(C1H5F2O1)]\\@ The archive entry for this job was punched. I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 10 minutes 1.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 54.3 seconds. File lengths (MBytes): RWF= 1972 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Dec 22 16:28:01 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/Aug-CC-pVDZ F req ---------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,7=10,11=1,14=-4,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=3,8=1,10=1,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3,76=2/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "CH3F+F-_h2o_ts.chk" -------------------- TS of F-(H2O) + CH3F -------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). F,0,1.7945766416,-0.7850686186,0.0160195641 C,0,0.0944192186,-1.1853948563,0.0065383498 H,0,-0.1157607456,-0.6536548289,0.9259753804 H,0,-0.0925006691,-0.7081901376,-0.9472088741 H,0,0.2730875112,-2.2519490524,0.0398018574 F,0,-1.7836720794,-1.6254666675,-0.0039945266 O,0,1.776734364,1.8578961728,-0.0620420218 H,0,1.8511262952,0.8673186283,-0.031947655 H,0,0.8213954635,1.9927513601,-0.0783140742 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7467 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.6541 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0827 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0827 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.929 calculate D2E/DX2 analytically ! ! R7 R(7,8) 0.9938 calculate D2E/DX2 analytically ! ! R8 R(7,9) 0.9649 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 105.1937 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 94.1164 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 94.1177 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 93.7285 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 119.8719 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 119.3461 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 85.8526 calculate D2E/DX2 analytically ! ! A8 A(4,2,5) 119.3453 calculate D2E/DX2 analytically ! ! A9 A(4,2,6) 85.8514 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 86.3337 calculate D2E/DX2 analytically ! ! A11 A(8,7,9) 102.352 calculate D2E/DX2 analytically ! ! A12 L(1,2,6,3,-1) 179.969 calculate D2E/DX2 analytically ! ! A13 L(1,8,7,6,-1) 173.7474 calculate D2E/DX2 analytically ! ! A14 L(1,2,6,3,-2) 179.9459 calculate D2E/DX2 analytically ! ! A15 L(1,8,7,6,-2) 179.9989 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -60.2134 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,4) 60.1727 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 179.9793 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,9) -0.0209 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 1.794577 -0.785069 0.016020 2 6 0 0.094419 -1.185395 0.006538 3 1 0 -0.115761 -0.653655 0.925975 4 1 0 -0.092501 -0.708190 -0.947209 5 1 0 0.273088 -2.251949 0.039802 6 9 0 -1.783672 -1.625467 -0.003995 7 8 0 1.776734 1.857896 -0.062042 8 1 0 1.851126 0.867319 -0.031948 9 1 0 0.821395 1.992751 -0.078314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.746679 0.000000 3 H 2.120066 1.082722 0.000000 4 H 2.120090 1.082727 1.874122 0.000000 5 H 2.113583 1.081927 1.868435 1.868432 0.000000 6 F 3.675668 1.928990 2.142706 2.142688 2.150502 7 O 2.644178 3.478003 3.296302 3.295809 4.377460 8 H 1.654050 2.702061 2.664511 2.664135 3.496453 9 H 2.944871 3.261335 2.981665 2.980817 4.281597 6 7 8 9 6 F 0.000000 7 O 4.981333 0.000000 8 H 4.407553 0.993823 0.000000 9 H 4.459081 0.964947 1.526137 0.000000 Stoichiometry CH5F2O(1-) Framework group C1[X(CH5F2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.709161 1.177562 -0.000013 2 6 0 0.814186 0.322986 -0.000003 3 1 0 0.619495 -0.182907 0.937257 4 1 0 0.619187 -0.183533 -0.936866 5 1 0 1.403767 1.230157 -0.000409 6 9 0 2.495507 -0.622614 0.000012 7 8 0 -2.483239 -0.783132 0.000041 8 1 0 -1.868202 -0.002483 0.000010 9 1 0 -1.870562 -1.528618 -0.000294 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0607915 2.0531718 1.7257960 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 227 primitive gaussians, 145 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 117.6014496751 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 5.36D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "CH3F+F-_h2o_ts.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46241404. 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(RHF) = -314.539173219 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0014 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 137 NBasis= 137 NAE= 19 NBE= 19 NFC= 4 NFV= 0 NROrb= 133 NOA= 15 NOB= 15 NVA= 118 NVB= 118 **** Warning!!: The largest alpha MO coefficient is 0.15283208D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Permanent disk used for amplitudes= 6206977 words. Estimated scratch disk usage= 87997151 words. Actual scratch disk usage= 80193759 words. JobTyp=1 Pass 1: I= 5 to 19 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2951291321D-01 E2= -0.1083931602D+00 alpha-beta T2 = 0.1631051983D+00 E2= -0.6169749763D+00 beta-beta T2 = 0.2951291321D-01 E2= -0.1083931602D+00 ANorm= 0.1105500350D+01 E2 = -0.8337612967D+00 EUMP2 = -0.31537293451527D+03 G2DrvN: will do 10 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=111111111 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 canonical form, NReq=46242771. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 30. 27 vectors produced by pass 0 Test12= 7.47D-15 3.33D-09 XBig12= 8.71D+00 1.23D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.47D-15 3.33D-09 XBig12= 4.47D-01 1.31D-01. 27 vectors produced by pass 2 Test12= 7.47D-15 3.33D-09 XBig12= 1.90D-02 2.35D-02. 27 vectors produced by pass 3 Test12= 7.47D-15 3.33D-09 XBig12= 2.40D-04 3.43D-03. 27 vectors produced by pass 4 Test12= 7.47D-15 3.33D-09 XBig12= 2.14D-06 2.29D-04. 27 vectors produced by pass 5 Test12= 7.47D-15 3.33D-09 XBig12= 1.98D-08 2.29D-05. 26 vectors produced by pass 6 Test12= 7.47D-15 3.33D-09 XBig12= 1.44D-10 1.99D-06. 8 vectors produced by pass 7 Test12= 7.47D-15 3.33D-09 XBig12= 1.01D-12 1.63D-07. 3 vectors produced by pass 8 Test12= 7.47D-15 3.33D-09 XBig12= 5.52D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 199 with 30 vectors. 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. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 10053128 In DefCFB: NBatch= 1 ICI= 19 ICA=118 LFMax= 24 Large arrays: LIAPS= 178149320 LIARS= 56890750 words. Semi-Direct transformation. ModeAB= 4 MOrb= 19 LenV= 104236303 LASXX= 22081591 LTotXX= 22081591 LenRXX= 44645307 LTotAB= 22563716 MaxLAS= 27274234 LenRXY= 0 NonZer= 66726898 LenScr= 100855296 LnRSAI= 27274234 LnScr1= 41665536 LExtra= 0 Total= 214440373 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 19. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2951291321D-01 E2= -0.1083931602D+00 alpha-beta T2 = 0.1631051983D+00 E2= -0.6169749763D+00 beta-beta T2 = 0.2951291321D-01 E2= -0.1083931602D+00 ANorm= 0.1563413589D+01 E2 = -0.8337612967D+00 EUMP2 = -0.31537293451527D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.16D-03 Max=1.18D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.03D-03 Max=2.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.21D-04 Max=6.08D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.41D-04 Max=1.57D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.35D-05 Max=5.99D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.72D-05 Max=2.08D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.73D-06 Max=5.66D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.72D-06 Max=2.77D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.24D-07 Max=3.61D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.19D-08 Max=1.23D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.92D-08 Max=2.82D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.90D-09 Max=2.50D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.94D-10 Max=4.82D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.24D-10 Max=1.10D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=1.69D-11 Max=1.43D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Would need an additional 8752190 words for in-memory AO integral storage. DD1Dir will call FoFJK 2 times, MxPair= 190 NAB= 190 NAA= 0 NBB= 0 NumPrc= 4. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 190 IRICut= 237 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 190 NMatS0= 0 NMatT0= 95 NMatD0= 190 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 98.36% of shell-pairs survive, threshold= 0.20 IRatSp=98. Discarding MO integrals. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -26.03458 -25.95276 -20.40494 -11.16059 -1.30005 Alpha occ. eigenvalues -- -1.20492 -1.17665 -0.76757 -0.54329 -0.46962 Alpha occ. eigenvalues -- -0.46565 -0.42263 -0.40158 -0.36468 -0.35470 Alpha occ. eigenvalues -- -0.33780 -0.28827 -0.28820 -0.26878 Alpha virt. eigenvalues -- 0.15178 0.15966 0.17263 0.18541 0.18821 Alpha virt. eigenvalues -- 0.26288 0.27850 0.28983 0.31096 0.34056 Alpha virt. eigenvalues -- 0.36046 0.37039 0.39244 0.39874 0.41972 Alpha virt. eigenvalues -- 0.42478 0.43735 0.45483 0.46103 0.49309 Alpha virt. eigenvalues -- 0.50779 0.51262 0.52850 0.55687 0.56589 Alpha virt. eigenvalues -- 0.56810 0.59266 0.62170 0.62467 0.63708 Alpha virt. eigenvalues -- 0.67032 0.67121 0.71343 0.72459 0.73545 Alpha virt. eigenvalues -- 0.76994 0.77459 0.79246 0.81417 0.82247 Alpha virt. eigenvalues -- 0.85385 0.86493 0.88704 0.89998 0.94897 Alpha virt. eigenvalues -- 0.96295 1.09994 1.11502 1.23405 1.24318 Alpha virt. eigenvalues -- 1.27724 1.27959 1.32543 1.35068 1.35376 Alpha virt. eigenvalues -- 1.39794 1.52489 1.56416 1.60925 1.64237 Alpha virt. eigenvalues -- 1.64807 1.65053 1.66533 1.73828 1.74403 Alpha virt. eigenvalues -- 1.75797 1.80369 1.82211 1.84604 1.86866 Alpha virt. eigenvalues -- 1.87935 1.92678 1.93792 1.99963 2.00648 Alpha virt. eigenvalues -- 2.03043 2.11652 2.13603 2.14981 2.19381 Alpha virt. eigenvalues -- 2.20418 2.26870 2.32452 2.33715 2.36764 Alpha virt. eigenvalues -- 2.39024 2.39863 2.48305 2.54769 2.56654 Alpha virt. eigenvalues -- 2.59200 2.66413 2.71035 2.73402 2.77762 Alpha virt. eigenvalues -- 2.92869 3.10297 3.17776 3.22659 3.25013 Alpha virt. eigenvalues -- 3.25914 3.37440 3.76514 3.84660 3.90016 Alpha virt. eigenvalues -- 3.90447 4.32857 4.58969 5.24305 5.25442 Alpha virt. eigenvalues -- 5.25944 5.27415 5.29651 5.36128 5.37435 Alpha virt. eigenvalues -- 5.40509 5.45543 5.51722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 F 10.046975 -0.031715 -0.061081 -0.061086 -0.080283 0.033728 2 C -0.031715 4.005359 0.403882 0.403892 0.430308 -0.035419 3 H -0.061081 0.403882 0.945824 -0.081273 -0.131246 -0.052302 4 H -0.061086 0.403892 -0.081273 0.945859 -0.131262 -0.052306 5 H -0.080283 0.430308 -0.131246 -0.131262 1.037060 -0.042185 6 F 0.033728 -0.035419 -0.052302 -0.052306 -0.042185 10.024438 7 O -0.053140 -0.000651 0.005958 0.005958 -0.003883 0.000494 8 H 0.030168 -0.005583 -0.004327 -0.004321 0.000791 0.000712 9 H -0.004410 -0.003273 0.002745 0.002747 -0.001529 -0.000146 7 8 9 1 F -0.053140 0.030168 -0.004410 2 C -0.000651 -0.005583 -0.003273 3 H 0.005958 -0.004327 0.002745 4 H 0.005958 -0.004321 0.002747 5 H -0.003883 0.000791 -0.001529 6 F 0.000494 0.000712 -0.000146 7 O 7.932655 0.247655 0.337869 8 H 0.247655 0.429679 -0.042145 9 H 0.337869 -0.042145 0.585473 Mulliken charges: 1 1 F -0.819156 2 C 0.833200 3 H -0.028180 4 H -0.028208 5 H -0.077771 6 F -0.877013 7 O -0.472914 8 H 0.347371 9 H 0.122670 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.819156 2 C 0.699042 6 F -0.877013 7 O -0.002873 APT charges: 1 1 F -1.084080 2 C 1.227891 3 H -0.025643 4 H -0.025655 5 H -0.023444 6 F -1.082904 7 O -0.670821 8 H 0.468111 9 H 0.216545 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F -1.084080 2 C 1.153149 6 F -1.082904 7 O 0.013835 Electronic spatial extent (au): = 626.7294 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3117 Y= 0.1765 Z= -0.0006 Tot= 2.3184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7155 YY= -29.7994 ZZ= -26.2086 XY= 6.8614 XZ= 0.0008 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1410 YY= 9.7751 ZZ= 13.3659 XY= 6.8614 XZ= 0.0008 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.9409 YYY= -6.1799 ZZZ= 0.0009 XYY= -1.2227 XXY= 27.6065 XXZ= -0.0021 XZZ= 1.8446 YZZ= 0.5556 YYZ= -0.0025 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -832.8214 YYYY= -122.5664 ZZZZ= -30.4080 XXXY= 4.0880 XXXZ= 0.0005 YYYX= 13.5942 YYYZ= 0.0025 ZZZX= 0.0014 ZZZY= 0.0009 XXYY= -126.0061 XXZZ= -104.1056 YYZZ= -27.1225 XXYZ= 0.0034 YYXZ= 0.0022 ZZXY= -2.7851 N-N= 1.176014496751D+02 E-N=-9.939600745953D+02 KE= 3.140933310611D+02 Exact polarizability: 54.817 -7.299 39.215 0.000 0.000 32.653 Approx polarizability: 30.625 -2.740 27.813 -0.000 0.000 24.569 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -516.8606 -1.1301 -0.4414 -0.0010 -0.0005 0.0005 Low frequencies --- 0.1333 40.2038 55.8058 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 138.6329324 74.1358370 172.9534132 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 -- -516.8606 40.2038 55.8058 Red. masses -- 12.1450 7.7575 1.1023 Frc consts -- 1.9116 0.0074 0.0020 IR Inten -- 1182.8046 4.2363 8.3430 Atom AN X Y Z X Y Z X Y Z 1 9 -0.23 0.08 0.00 -0.03 0.26 -0.00 0.00 -0.00 -0.04 2 6 0.76 -0.44 -0.00 -0.13 0.07 -0.00 0.00 -0.00 -0.01 3 1 -0.13 0.02 0.05 -0.20 0.10 0.00 -0.25 -0.42 -0.29 4 1 -0.13 0.02 -0.05 -0.20 0.11 -0.00 0.25 0.42 -0.29 5 1 -0.10 0.11 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.55 6 9 -0.26 0.15 0.00 -0.28 -0.18 0.00 0.00 0.00 0.01 7 8 0.03 0.04 0.00 0.43 -0.17 0.00 -0.00 0.00 0.06 8 1 0.06 0.11 0.00 0.20 0.01 0.00 -0.00 -0.00 0.03 9 1 0.04 0.05 -0.00 0.66 0.01 -0.00 -0.00 0.00 -0.25 4 5 6 A A A Frequencies -- 144.8930 246.8587 332.1283 Red. masses -- 1.0509 6.2376 4.3166 Frc consts -- 0.0130 0.2240 0.2805 IR Inten -- 71.3883 4.6467 25.7362 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 -0.00 0.01 -0.13 -0.22 0.00 0.00 -0.00 -0.18 2 6 0.00 -0.00 -0.01 -0.23 -0.23 0.00 0.00 0.00 0.44 3 1 -0.06 -0.14 -0.09 -0.15 -0.28 -0.01 -0.08 0.06 0.48 4 1 0.06 0.14 -0.09 -0.15 -0.28 0.01 0.08 -0.06 0.48 5 1 0.00 0.00 0.17 -0.25 -0.22 -0.00 0.00 0.00 0.50 6 9 0.00 0.00 -0.01 0.03 0.11 -0.00 -0.00 -0.00 -0.18 7 8 -0.00 0.00 -0.05 0.29 0.31 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 0.00 -0.08 0.34 0.29 -0.00 -0.00 -0.00 -0.10 9 1 0.00 -0.00 0.95 0.23 0.27 0.00 -0.00 -0.00 0.06 7 8 9 A A A Frequencies -- 353.0796 380.7765 483.8422 Red. masses -- 4.7835 13.0034 1.0787 Frc consts -- 0.3513 1.1108 0.1488 IR Inten -- 34.5636 8.9722 74.8555 Atom AN X Y Z X Y Z X Y Z 1 9 -0.11 -0.25 0.00 0.54 -0.23 0.00 0.02 -0.04 -0.00 2 6 0.17 0.36 -0.00 -0.07 -0.02 -0.00 0.02 0.02 0.00 3 1 0.28 0.36 0.01 0.01 -0.08 -0.00 0.03 0.01 0.00 4 1 0.28 0.36 -0.01 0.01 -0.08 0.00 0.03 0.01 -0.00 5 1 0.06 0.45 0.00 0.06 -0.10 0.00 0.01 0.02 -0.00 6 9 -0.10 -0.12 0.00 -0.49 0.30 -0.00 -0.02 0.00 0.00 7 8 0.08 0.10 -0.00 -0.01 -0.01 -0.00 -0.03 -0.02 0.00 8 1 0.27 -0.04 -0.00 0.26 -0.25 -0.00 -0.50 0.34 0.00 9 1 -0.13 -0.07 0.00 -0.32 -0.27 0.00 0.61 0.50 -0.00 10 11 12 A A A Frequencies -- 819.7611 1114.7413 1118.2731 Red. masses -- 1.0436 1.0324 1.0318 Frc consts -- 0.4132 0.7559 0.7603 IR Inten -- 75.3670 0.4989 0.0952 Atom AN X Y Z X Y Z X Y Z 1 9 -0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.02 2 6 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.03 3 1 0.02 -0.01 0.00 -0.36 0.17 -0.00 -0.61 0.35 0.03 4 1 -0.02 0.01 0.00 -0.36 0.17 0.00 0.61 -0.35 0.03 5 1 0.00 -0.00 0.02 0.71 -0.43 0.00 -0.00 0.00 0.05 6 9 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.01 7 8 -0.00 0.00 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.00 1.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 9 1 0.00 -0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.01 13 14 15 A A A Frequencies -- 1267.9276 1414.1330 1414.8873 Red. masses -- 1.0708 1.1123 1.1091 Frc consts -- 1.0142 1.3105 1.3081 IR Inten -- 2.1122 2.3526 2.5591 Atom AN X Y Z X Y Z X Y Z 1 9 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.01 0.01 -0.00 -0.05 -0.08 -0.00 0.00 0.00 -0.10 3 1 0.51 -0.28 -0.04 0.28 0.52 0.39 0.24 0.31 0.13 4 1 0.51 -0.28 0.04 0.27 0.51 -0.39 -0.25 -0.31 0.13 5 1 0.47 -0.30 0.00 0.01 -0.11 0.00 0.00 0.00 0.80 6 9 -0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 9 1 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.01 16 17 18 A A A Frequencies -- 1695.3636 3191.8889 3323.4100 Red. masses -- 1.0717 1.0088 1.0637 Frc consts -- 1.8149 6.0553 6.9223 IR Inten -- 91.7810 0.2130 933.6755 Atom AN X Y Z X Y Z X Y Z 1 9 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 3 1 -0.02 -0.01 -0.00 -0.11 -0.27 0.51 0.00 -0.00 -0.00 4 1 -0.02 -0.01 0.00 -0.11 -0.27 -0.51 0.00 -0.00 0.00 5 1 -0.01 0.01 0.00 0.30 0.47 -0.00 0.03 0.03 -0.00 6 9 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 8 -0.07 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.05 0.00 8 1 0.64 -0.48 -0.00 -0.01 -0.02 0.00 0.57 0.81 -0.00 9 1 0.46 0.37 -0.00 -0.00 0.00 -0.00 0.04 -0.10 -0.00 19 20 21 A A A Frequencies -- 3398.0334 3402.4170 3882.3263 Red. masses -- 1.1258 1.1252 1.0663 Frc consts -- 7.6586 7.6749 9.4688 IR Inten -- 7.4805 16.6108 28.4302 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.10 -0.05 -0.09 0.00 -0.00 0.00 0.00 3 1 -0.13 -0.33 0.61 0.07 0.18 -0.35 -0.00 -0.00 0.00 4 1 0.13 0.33 0.61 0.07 0.18 0.34 -0.00 -0.00 -0.00 5 1 0.00 0.00 -0.01 0.45 0.69 -0.00 0.00 -0.00 -0.00 6 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.05 -0.00 8 1 -0.00 -0.00 -0.00 -0.02 -0.03 0.00 0.08 0.05 -0.00 9 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.61 0.79 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 9 and mass 18.99840 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 71.03085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 179.38362 879.001551045.74425 X 0.99940 0.03460 0.00000 Y -0.03460 0.99940 0.00001 Z -0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.48284 0.09854 0.08283 Rotational constants (GHZ): 10.06079 2.05317 1.72580 1 imaginary frequencies ignored. Zero-point vibrational energy 167960.2 (Joules/Mol) 40.14345 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.84 80.29 208.47 355.17 477.86 (Kelvin) 508.00 547.85 696.14 1179.45 1603.86 1608.95 1824.26 2034.62 2035.71 2439.25 4592.42 4781.65 4889.01 4895.32 5585.80 Zero-point correction= 0.063973 (Hartree/Particle) Thermal correction to Energy= 0.071079 Thermal correction to Enthalpy= 0.072024 Thermal correction to Gibbs Free Energy= 0.032038 Sum of electronic and zero-point Energies= -315.308962 Sum of electronic and thermal Energies= -315.301855 Sum of electronic and thermal Enthalpies= -315.300911 Sum of electronic and thermal Free Energies= -315.340897 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 44.603 21.126 84.158 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.698 Rotational 0.889 2.981 26.603 Vibrational 42.826 15.164 18.857 Vibration 1 0.594 1.981 5.249 Vibration 2 0.596 1.975 4.600 Vibration 3 0.616 1.908 2.738 Vibration 4 0.661 1.768 1.753 Vibration 5 0.714 1.611 1.250 Vibration 6 0.729 1.569 1.152 Vibration 7 0.751 1.511 1.036 Vibration 8 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.183562D-14 -14.736216 -33.931391 Total V=0 0.488807D+15 14.689137 33.822988 Vib (Bot) 0.536680D-27 -27.270285 -62.792152 Vib (Bot) 1 0.514628D+01 0.711493 1.638274 Vib (Bot) 2 0.370212D+01 0.568451 1.308906 Vib (Bot) 3 0.140147D+01 0.146583 0.337520 Vib (Bot) 4 0.791791D+00 -0.101390 -0.233458 Vib (Bot) 5 0.561834D+00 -0.250392 -0.576549 Vib (Bot) 6 0.521496D+00 -0.282749 -0.651055 Vib (Bot) 7 0.474575D+00 -0.323695 -0.745335 Vib (Bot) 8 0.344522D+00 -0.462783 -1.065597 Vib (V=0) 0.142912D+03 2.155068 4.962228 Vib (V=0) 1 0.567051D+01 0.753622 1.735279 Vib (V=0) 2 0.423573D+01 0.626929 1.443557 Vib (V=0) 3 0.198799D+01 0.298414 0.687123 Vib (V=0) 4 0.143645D+01 0.157290 0.362172 Vib (V=0) 5 0.125210D+01 0.097640 0.224824 Vib (V=0) 6 0.122247D+01 0.087237 0.200870 Vib (V=0) 7 0.118936D+01 0.075315 0.173418 Vib (V=0) 8 0.110720D+01 0.044227 0.101837 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235301D+08 7.371624 16.973792 Rotational 0.145360D+06 5.162445 11.886968 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000000191 -0.000000442 -0.000001182 2 6 -0.000000559 0.000002060 -0.000001291 3 1 -0.000000963 0.000001004 0.000002630 4 1 0.000000928 -0.000000316 -0.000000914 5 1 0.000000288 -0.000001713 0.000000122 6 9 0.000000452 -0.000000414 -0.000000049 7 8 0.000000043 0.000000416 -0.000001499 8 1 -0.000000002 -0.000000338 0.000001403 9 1 0.000000004 -0.000000257 0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002630 RMS 0.000001002 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002913 RMS 0.000000899 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03174 0.00042 0.00261 0.01302 0.02021 Eigenvalues --- 0.02491 0.03154 0.06971 0.07019 0.07311 Eigenvalues --- 0.07429 0.10203 0.10556 0.10660 0.13704 Eigenvalues --- 0.17619 0.38815 0.39189 0.39324 0.44401 Eigenvalues --- 0.54303 Eigenvectors required to have negative eigenvalues: R6 R1 A4 A9 A7 1 0.64148 -0.55496 0.20969 -0.20863 -0.20863 A2 A3 A10 R2 A5 1 0.20470 0.20469 -0.20177 0.12901 -0.04951 Angle between quadratic step and forces= 71.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025554 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30074 -0.00000 0.00000 -0.00001 -0.00001 3.30074 R2 3.12570 -0.00000 0.00000 -0.00000 -0.00000 3.12570 R3 2.04605 0.00000 0.00000 0.00001 0.00001 2.04606 R4 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 R5 2.04455 0.00000 0.00000 0.00000 0.00000 2.04455 R6 3.64526 -0.00000 0.00000 0.00000 0.00000 3.64526 R7 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 R8 1.82349 -0.00000 0.00000 0.00000 0.00000 1.82349 A1 1.83598 -0.00000 0.00000 -0.00001 -0.00001 1.83596 A2 1.64264 0.00000 0.00000 0.00002 0.00002 1.64266 A3 1.64266 -0.00000 0.00000 -0.00001 -0.00001 1.64266 A4 1.63587 -0.00000 0.00000 -0.00000 -0.00000 1.63587 A5 2.09216 0.00000 0.00000 0.00001 0.00001 2.09217 A6 2.08298 -0.00000 0.00000 -0.00001 -0.00001 2.08297 A7 1.49841 0.00000 0.00000 -0.00001 -0.00001 1.49840 A8 2.08297 -0.00000 0.00000 0.00000 0.00000 2.08297 A9 1.49839 0.00000 0.00000 0.00001 0.00001 1.49840 A10 1.50681 -0.00000 0.00000 -0.00001 -0.00001 1.50680 A11 1.78638 -0.00000 0.00000 -0.00000 -0.00000 1.78638 A12 3.14105 0.00000 0.00000 0.00001 0.00001 3.14106 A13 3.03246 -0.00000 0.00000 -0.00002 -0.00002 3.03245 A14 3.14065 0.00000 0.00000 0.00001 0.00001 3.14066 A15 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D1 -1.05092 0.00000 0.00000 0.00035 0.00035 -1.05057 D2 1.05021 0.00000 0.00000 0.00036 0.00036 1.05057 D3 3.14123 0.00000 0.00000 0.00036 0.00036 -3.14159 D4 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000750 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-5.372983D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7467 -DE/DX = 0.0 ! ! R2 R(1,8) 1.6541 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0827 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,6) 1.929 -DE/DX = 0.0 ! ! R7 R(7,8) 0.9938 -DE/DX = 0.0 ! ! R8 R(7,9) 0.9649 -DE/DX = 0.0 ! ! A1 A(2,1,8) 105.1937 -DE/DX = 0.0 ! ! A2 A(1,2,3) 94.1164 -DE/DX = 0.0 ! ! A3 A(1,2,4) 94.1177 -DE/DX = 0.0 ! ! A4 A(1,2,5) 93.7285 -DE/DX = 0.0 ! ! A5 A(3,2,4) 119.8719 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.3461 -DE/DX = 0.0 ! ! A7 A(3,2,6) 85.8526 -DE/DX = 0.0 ! ! A8 A(4,2,5) 119.3453 -DE/DX = 0.0 ! ! A9 A(4,2,6) 85.8514 -DE/DX = 0.0 ! ! A10 A(5,2,6) 86.3337 -DE/DX = 0.0 ! ! A11 A(8,7,9) 102.352 -DE/DX = 0.0 ! ! A12 L(1,2,6,3,-1) 179.969 -DE/DX = 0.0 ! ! A13 L(1,8,7,6,-1) 173.7474 -DE/DX = 0.0 ! ! A14 L(1,2,6,3,-2) 179.9459 -DE/DX = 0.0 ! ! A15 L(1,8,7,6,-2) 179.9989 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -60.2134 -DE/DX = 0.0 ! ! D2 D(8,1,2,4) 60.1727 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -180.0207 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -0.0209 -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 0.925787D+00 0.235312D+01 0.784915D+01 x 0.737376D+00 0.187422D+01 0.625173D+01 y 0.559735D+00 0.142270D+01 0.474563D+01 z -0.746623D-02 -0.189773D-01 -0.633013D-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 0.422283D+02 0.625759D+01 0.696251D+01 aniso 0.234237D+02 0.347103D+01 0.386204D+01 xx 0.549566D+02 0.814372D+01 0.906111D+01 yx 0.714721D+01 0.105911D+01 0.117842D+01 yy 0.390713D+02 0.578977D+01 0.644199D+01 zx 0.685068D-01 0.101517D-01 0.112953D-01 zy -0.998040D-01 -0.147894D-01 -0.164555D-01 zz 0.326571D+02 0.483928D+01 0.538442D+01 ---------------------------------------------------------------------- Dipole orientation: 9 1.91851028 -2.60151319 1.80387397 6 1.14196871 -1.50865623 -1.21234211 1 -0.87290235 -1.73178455 -0.93517231 1 2.01237559 0.32197867 -0.93392364 1 2.19207346 -2.98332217 -2.16250519 9 0.28227199 -0.29878854 -4.54176815 8 -0.40083709 0.65796702 4.79789145 1 0.51330706 -0.62674863 3.77763232 1 -1.15080009 1.71392420 3.51429847 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.925787D+00 0.235312D+01 0.784915D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.925787D+00 0.235312D+01 0.784915D+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 0.422283D+02 0.625759D+01 0.696251D+01 aniso 0.234237D+02 0.347103D+01 0.386204D+01 xx 0.344482D+02 0.510470D+01 0.567974D+01 yx -0.252480D+01 -0.374137D+00 -0.416284D+00 yy 0.362047D+02 0.536499D+01 0.596935D+01 zx 0.331737D+01 0.491584D+00 0.546961D+00 zy -0.467244D+01 -0.692384D+00 -0.770381D+00 zz 0.560320D+02 0.830309D+01 0.923843D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-ODIN\Freq\RMP2-FC\Aug-CC-pVDZ\C1H5F2O1(1-)\STEVEN\22-Dec-2023 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/Aug-CC-pV DZ Freq\\TS of F-(H2O) + CH3F\\-1,1\F,1.7945766416,-0.7850686186,0.016 0195641\C,0.0944192186,-1.1853948563,0.0065383498\H,-0.1157607456,-0.6 536548289,0.9259753804\H,-0.0925006691,-0.7081901376,-0.9472088741\H,0 .2730875112,-2.2519490524,0.0398018574\F,-1.7836720794,-1.6254666675,- 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HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 9 minutes 54.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 53.0 seconds. File lengths (MBytes): RWF= 1972 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Dec 22 16:30:55 2023.