Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269286/Gau-30659.inp" -scrdir="/scratch/webmo-1704971/269286/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30660. 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). 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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 10-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) ----------------------------------------------------------- 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=1,70=2201,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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; ------------------------------------- C5H9N tert-butylisocyanide (MeOH) C3v ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 N 1 B13 2 A12 3 D11 0 C 14 B14 2 A13 1 D12 0 Variables: B1 1.53493 B2 1.0908 B3 1.0908 B4 1.09096 B5 1.53493 B6 1.0908 B7 1.09096 B8 1.0908 B9 1.53493 B10 1.0908 B11 1.0908 B12 1.09096 B13 1.4543 B14 1.16293 A1 110.8373 A2 110.8373 A3 109.19882 A4 111.03642 A5 110.8373 A6 109.19882 A7 110.8373 A8 111.03642 A9 110.8373 A10 110.8373 A11 109.19882 A12 107.85663 A13 142.8026 D1 120.91326 D2 -119.54337 D3 -178.42983 D4 178.42983 D5 -62.0268 D6 57.51657 D7 57.51657 D8 -178.42983 D9 -57.51657 D10 62.0268 D11 -60.45663 D12 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5349 estimate D2E/DX2 ! ! R2 R(1,6) 1.5349 estimate D2E/DX2 ! ! R3 R(1,10) 1.5349 estimate D2E/DX2 ! ! R4 R(1,14) 1.4543 estimate D2E/DX2 ! ! R5 R(2,3) 1.0908 estimate D2E/DX2 ! ! R6 R(2,4) 1.0908 estimate D2E/DX2 ! ! R7 R(2,5) 1.091 estimate D2E/DX2 ! ! R8 R(6,7) 1.0908 estimate D2E/DX2 ! ! R9 R(6,8) 1.091 estimate D2E/DX2 ! ! R10 R(6,9) 1.0908 estimate D2E/DX2 ! ! R11 R(10,11) 1.0908 estimate D2E/DX2 ! ! R12 R(10,12) 1.0908 estimate D2E/DX2 ! ! R13 R(10,13) 1.091 estimate D2E/DX2 ! ! R14 R(14,15) 1.1629 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.0364 estimate D2E/DX2 ! ! A2 A(2,1,10) 111.0364 estimate D2E/DX2 ! ! A3 A(2,1,14) 107.8566 estimate D2E/DX2 ! ! A4 A(6,1,10) 111.0364 estimate D2E/DX2 ! ! A5 A(6,1,14) 107.8566 estimate D2E/DX2 ! ! A6 A(10,1,14) 107.8566 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.8373 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.8373 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.1988 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.7961 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.5557 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.5557 estimate D2E/DX2 ! ! A13 A(1,6,7) 110.8373 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.1988 estimate D2E/DX2 ! ! A15 A(1,6,9) 110.8373 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.5557 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.7961 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.5557 estimate D2E/DX2 ! ! A19 A(1,10,11) 110.8373 estimate D2E/DX2 ! ! A20 A(1,10,12) 110.8373 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.1988 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.7961 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.5557 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.5557 estimate D2E/DX2 ! ! A25 L(1,14,15,3,-1) 180.0 estimate D2E/DX2 ! ! A26 L(1,14,15,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -178.4298 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -57.5166 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 62.0268 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 57.5166 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 178.4298 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -62.0268 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.4566 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 60.4566 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 178.4298 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -62.0268 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 57.5166 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -57.5166 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 62.0268 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -178.4298 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 60.4566 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 180.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -60.4566 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -178.4298 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -57.5166 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 62.0268 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 57.5166 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 178.4298 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -62.0268 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.4566 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.4566 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 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= 77 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 1.534935 3 1 0 1.019455 0.000000 1.922949 4 1 0 -0.523735 0.874637 1.922949 5 1 0 -0.508013 -0.896327 1.893693 6 6 0 -1.432097 0.039256 -0.550982 7 1 0 -1.427680 0.067080 -1.641418 8 1 0 -1.965159 -0.856384 -0.228709 9 1 0 -1.967010 0.914200 -0.179250 10 6 0 0.769405 -1.208495 -0.550982 11 1 0 0.791007 -1.190411 -1.641418 12 1 0 1.794866 -1.217928 -0.179250 13 1 0 0.274849 -2.125959 -0.228709 14 7 0 0.682545 1.204267 -0.445941 15 6 0 1.228340 2.167255 -0.802537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534935 0.000000 3 H 2.176470 1.090800 0.000000 4 H 2.176470 1.090800 1.773817 0.000000 5 H 2.155818 1.090957 1.771276 1.771276 0.000000 6 C 1.534935 2.530513 3.483100 2.764656 2.775911 7 H 2.176470 3.483100 4.324082 3.764835 3.777691 8 H 2.155818 2.775911 3.777691 3.115088 2.574773 9 H 2.176470 2.764656 3.764835 2.550265 3.115088 10 C 1.534935 2.530513 2.764656 3.483100 2.775911 11 H 2.176470 3.483100 3.764835 4.324082 3.777691 12 H 2.176470 2.764656 2.550265 3.764835 3.115088 13 H 2.155818 2.775911 3.115088 3.777691 2.574773 14 N 1.454301 2.416609 2.678696 2.678696 3.362115 15 C 2.617227 3.416077 3.488395 3.488395 4.435100 6 7 8 9 10 6 C 0.000000 7 H 1.090800 0.000000 8 H 1.090957 1.771276 0.000000 9 H 1.090800 1.773817 1.771276 0.000000 10 C 2.530513 2.764656 2.775911 3.483100 0.000000 11 H 2.764656 2.550265 3.115088 3.764835 1.090800 12 H 3.483100 3.764835 3.777691 4.324082 1.090800 13 H 2.775911 3.115088 2.574773 3.777691 1.090957 14 N 2.416609 2.678696 3.362115 2.678696 2.416609 15 C 3.416077 3.488395 4.435100 3.488395 3.416077 11 12 13 14 15 11 H 0.000000 12 H 1.773817 0.000000 13 H 1.771276 1.771276 0.000000 14 N 2.678696 2.678696 3.362115 0.000000 15 C 3.488395 3.488395 4.435100 1.162926 0.000000 Stoichiometry C5H9N Framework group C3V[C3(CNC),3SGV(CH),X(H6)] Deg. of freedom 9 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.262182 2 6 0 -0.000000 1.460992 -0.732849 3 1 0 -0.886908 1.984453 -0.373368 4 1 0 0.886908 1.984453 -0.373368 5 1 0 0.000000 1.486546 -1.823506 6 6 0 1.265256 -0.730496 -0.732849 7 1 0 1.275132 -1.760312 -0.373368 8 1 0 1.287387 -0.743273 -1.823506 9 1 0 2.162041 -0.224141 -0.373368 10 6 0 -1.265256 -0.730496 -0.732849 11 1 0 -1.275132 -1.760312 -0.373368 12 1 0 -2.162041 -0.224141 -0.373368 13 1 0 -1.287387 -0.743273 -1.823506 14 7 0 -0.000000 -0.000000 1.192119 15 6 0 -0.000000 -0.000000 2.355045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5085672 2.9237599 2.9237599 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 132 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6100063309 Hartrees. NAtoms= 15 NActive= 15 NUniq= 6 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 -0.262182 2 C 2 1.9255 1.100 -0.000000 1.460992 -0.732849 3 H 3 1.4430 1.100 -0.886908 1.984453 -0.373368 4 H 4 1.4430 1.100 0.886908 1.984453 -0.373368 5 H 5 1.4430 1.100 -0.000000 1.486546 -1.823506 6 C 6 1.9255 1.100 1.265256 -0.730496 -0.732849 7 H 7 1.4430 1.100 1.275132 -1.760312 -0.373368 8 H 8 1.4430 1.100 1.287387 -0.743273 -1.823506 9 H 9 1.4430 1.100 2.162041 -0.224141 -0.373368 10 C 10 1.9255 1.100 -1.265256 -0.730496 -0.732849 11 H 11 1.4430 1.100 -1.275132 -1.760312 -0.373368 12 H 12 1.4430 1.100 -2.162041 -0.224141 -0.373368 13 H 13 1.4430 1.100 -1.287387 -0.743273 -1.823506 14 N 14 1.8300 1.100 0.000000 -0.000000 1.192119 15 C 15 1.9255 1.100 -0.000000 -0.000000 2.355045 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 216 RedAO= T EigKep= 1.52D-05 NBF= 132 84 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 132 84 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 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 (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4305612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1061 109. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 39. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 968 497. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Error on total polarization charges = 0.01443 SCF Done: E(RB3LYP) = -250.751449881 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0046 SCF density gives NOpUse= 2 NOpAll= 6. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (?A) (?A) (?A) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -14.35151 -10.25468 -10.20668 -10.17229 -10.17228 Alpha occ. eigenvalues -- -10.17224 -0.96634 -0.83434 -0.70646 -0.70644 Alpha occ. eigenvalues -- -0.65758 -0.51021 -0.46825 -0.46824 -0.41579 Alpha occ. eigenvalues -- -0.41579 -0.40824 -0.38194 -0.37478 -0.37477 Alpha occ. eigenvalues -- -0.33516 -0.33516 -0.32224 Alpha virt. eigenvalues -- 0.00339 0.00598 0.00598 0.02952 0.03134 Alpha virt. eigenvalues -- 0.03134 0.05703 0.06127 0.06128 0.06343 Alpha virt. eigenvalues -- 0.07385 0.07386 0.09410 0.10707 0.10837 Alpha virt. eigenvalues -- 0.10839 0.11003 0.11003 0.14594 0.15114 Alpha virt. eigenvalues -- 0.15116 0.15644 0.17234 0.17234 0.17580 Alpha virt. eigenvalues -- 0.22511 0.22833 0.22833 0.23576 0.24284 Alpha virt. eigenvalues -- 0.24688 0.24689 0.26552 0.26552 0.28883 Alpha virt. eigenvalues -- 0.28885 0.29430 0.33329 0.35329 0.39493 Alpha virt. eigenvalues -- 0.39496 0.39774 0.44728 0.46202 0.46203 Alpha virt. eigenvalues -- 0.47502 0.47503 0.50750 0.55619 0.55620 Alpha virt. eigenvalues -- 0.56610 0.57061 0.57062 0.59389 0.61782 Alpha virt. eigenvalues -- 0.61783 0.61961 0.65520 0.66033 0.66033 Alpha virt. eigenvalues -- 0.67192 0.67193 0.71729 0.72300 0.72301 Alpha virt. eigenvalues -- 0.74524 0.74525 0.81119 0.82639 0.85858 Alpha virt. eigenvalues -- 0.85859 0.91122 0.91491 0.91491 0.94347 Alpha virt. eigenvalues -- 0.95154 0.95570 0.95571 1.04282 1.04283 Alpha virt. eigenvalues -- 1.06201 1.11542 1.13784 1.14345 1.14346 Alpha virt. eigenvalues -- 1.16190 1.21671 1.21672 1.24256 1.24257 Alpha virt. eigenvalues -- 1.31217 1.32585 1.32586 1.35280 1.35280 Alpha virt. eigenvalues -- 1.37594 1.46458 1.46826 1.46827 1.49909 Alpha virt. eigenvalues -- 1.49910 1.51526 1.57030 1.73050 1.73052 Alpha virt. eigenvalues -- 1.86482 1.86484 1.89311 1.89948 1.92249 Alpha virt. eigenvalues -- 1.92251 1.98803 1.98805 2.06090 2.20379 Alpha virt. eigenvalues -- 2.20380 2.25390 2.27004 2.27006 2.28520 Alpha virt. eigenvalues -- 2.34353 2.37478 2.37481 2.38932 2.39547 Alpha virt. eigenvalues -- 2.39549 2.40147 2.43299 2.43302 2.52724 Alpha virt. eigenvalues -- 2.65782 2.65784 2.69627 2.71090 2.71091 Alpha virt. eigenvalues -- 2.78570 2.81640 2.81641 2.87462 2.87462 Alpha virt. eigenvalues -- 2.90475 3.12008 3.12008 3.17455 3.17456 Alpha virt. eigenvalues -- 3.20723 3.21779 3.27152 3.27153 3.27930 Alpha virt. eigenvalues -- 3.27931 3.39126 3.47251 3.47253 3.51052 Alpha virt. eigenvalues -- 3.51826 3.51826 3.54542 3.54543 3.57449 Alpha virt. eigenvalues -- 3.58516 3.62177 3.63458 3.63459 3.72141 Alpha virt. eigenvalues -- 3.78295 3.78295 3.83873 3.92133 3.92133 Alpha virt. eigenvalues -- 4.11499 4.11499 4.22031 4.23239 4.23241 Alpha virt. eigenvalues -- 4.27220 4.27223 4.30087 4.50573 4.50574 Alpha virt. eigenvalues -- 4.55568 4.90620 4.90620 5.24604 5.31467 Alpha virt. eigenvalues -- 5.31467 5.73488 23.77128 23.97520 24.03251 Alpha virt. eigenvalues -- 24.03254 24.29066 35.63521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.820224 0.085299 0.009886 0.009886 -0.029588 0.085430 2 C 0.085299 5.198719 0.384597 0.384597 0.426380 -0.018155 3 H 0.009886 0.384597 0.530196 -0.026167 -0.025752 0.020511 4 H 0.009886 0.384597 -0.026167 0.530196 -0.025752 -0.022906 5 H -0.029588 0.426380 -0.025752 -0.025752 0.525867 -0.013747 6 C 0.085430 -0.018155 0.020511 -0.022906 -0.013747 5.198208 7 H 0.010110 0.020520 -0.000337 -0.000054 -0.000007 0.384464 8 H -0.029402 -0.013793 -0.000008 0.000037 0.000819 0.426300 9 H 0.009719 -0.022892 -0.000054 0.001727 0.000038 0.384684 10 C 0.085430 -0.018155 -0.022906 0.020511 -0.013747 -0.018088 11 H 0.010110 0.020520 -0.000054 -0.000337 -0.000007 -0.022981 12 H 0.009719 -0.022892 0.001727 -0.000054 0.000038 0.020553 13 H -0.029402 -0.013793 0.000037 -0.000008 0.000819 -0.013780 14 N 0.119332 -0.030684 -0.011538 -0.011538 0.011517 -0.030592 15 C -0.170982 0.007233 -0.002048 -0.002048 0.001386 0.007235 7 8 9 10 11 12 1 C 0.010110 -0.029402 0.009719 0.085430 0.010110 0.009719 2 C 0.020520 -0.013793 -0.022892 -0.018155 0.020520 -0.022892 3 H -0.000337 -0.000008 -0.000054 -0.022906 -0.000054 0.001727 4 H -0.000054 0.000037 0.001727 0.020511 -0.000337 -0.000054 5 H -0.000007 0.000819 0.000038 -0.013747 -0.000007 0.000038 6 C 0.384464 0.426300 0.384684 -0.018088 -0.022981 0.020553 7 H 0.530261 -0.025772 -0.026157 -0.022981 0.001729 -0.000054 8 H -0.025772 0.525933 -0.025742 -0.013780 0.000034 -0.000007 9 H -0.026157 -0.025742 0.530174 0.020553 -0.000054 -0.000337 10 C -0.022981 -0.013780 0.020553 5.198208 0.384464 0.384684 11 H 0.001729 0.000034 -0.000054 0.384464 0.530261 -0.026157 12 H -0.000054 -0.000007 -0.000337 0.384684 -0.026157 0.530174 13 H 0.000034 0.000829 -0.000007 0.426300 -0.025772 -0.025742 14 N -0.011572 0.011506 -0.011506 -0.030592 -0.011572 -0.011506 15 C -0.002047 0.001384 -0.002046 0.007235 -0.002047 -0.002046 13 14 15 1 C -0.029402 0.119332 -0.170982 2 C -0.013793 -0.030684 0.007233 3 H 0.000037 -0.011538 -0.002048 4 H -0.000008 -0.011538 -0.002048 5 H 0.000819 0.011517 0.001386 6 C -0.013780 -0.030592 0.007235 7 H 0.000034 -0.011572 -0.002047 8 H 0.000829 0.011506 0.001384 9 H -0.000007 -0.011506 -0.002046 10 C 0.426300 -0.030592 0.007235 11 H -0.025772 -0.011572 -0.002047 12 H -0.025742 -0.011506 -0.002046 13 H 0.525933 0.011506 0.001384 14 N 0.011506 6.239732 0.585838 15 C 0.001384 0.585838 5.872104 Mulliken charges: 1 1 C 0.004227 2 C -0.387500 3 H 0.141912 4 H 0.141912 5 H 0.141736 6 C -0.387134 7 H 0.141863 8 H 0.141663 9 H 0.141898 10 C -0.387134 11 H 0.141863 12 H 0.141898 13 H 0.141663 14 N 0.181670 15 C -0.300537 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004227 2 C 0.038060 6 C 0.038290 10 C 0.038290 14 N 0.181670 15 C -0.300537 Electronic spatial extent (au): = 583.7974 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0017 Z= -5.2482 Tot= 5.2482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2277 YY= -37.2316 ZZ= -50.2535 XY= -0.0000 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3433 YY= 4.3393 ZZ= -8.6826 XY= -0.0000 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.9482 ZZZ= -53.5027 XYY= 0.0000 XXY= 0.9527 XXZ= -3.3964 XZZ= 0.0000 YZZ= 0.0025 YYZ= -3.3939 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -217.4653 YYYY= -217.4892 ZZZZ= -523.5614 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.7193 ZZZX= 0.0000 ZZZY= -0.0015 XXYY= -72.4924 XXZZ= -108.0433 YYZZ= -108.0477 XXYZ= 0.7197 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.306100063309D+02 E-N=-1.042288470420D+03 KE= 2.495969693973D+02 Symmetry A' KE= 2.030432588037D+02 Symmetry A" KE= 4.655371059361D+01 Density matrix has only Abelian symmetry. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Density matrix has only Abelian symmetry. 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 -0.000011145 -0.000019664 0.000043156 2 6 -0.000012899 -0.000022760 0.000066347 3 1 0.000001735 0.000025032 -0.000007117 4 1 0.000020585 0.000014349 -0.000007117 5 1 0.000002192 0.000003867 -0.000027100 6 6 -0.000037914 -0.000013605 -0.000005369 7 1 0.000010007 0.000018371 -0.000016945 8 1 0.000003069 0.000018575 0.000003477 9 1 -0.000007377 0.000030180 -0.000008948 10 6 0.000007806 -0.000039518 -0.000005369 11 1 0.000010621 0.000018023 -0.000016945 12 1 0.000029682 0.000009176 -0.000008948 13 1 0.000014360 0.000012176 0.000003477 14 7 -0.000026879 -0.000047426 -0.000013616 15 6 -0.000003841 -0.000006776 0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066347 RMS 0.000021276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055439 RMS 0.000018676 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00304 0.00304 0.00304 0.04238 0.04828 Eigenvalues --- 0.04828 0.05511 0.05511 0.05511 0.05709 Eigenvalues --- 0.05709 0.05709 0.06811 0.06811 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18154 0.18154 Eigenvalues --- 0.28972 0.28972 0.28972 0.34702 0.34702 Eigenvalues --- 0.34702 0.34720 0.34720 0.34720 0.34720 Eigenvalues --- 0.34720 0.34720 0.37687 1.25898 RFO step: Lambda=-2.86004065D-07 EMin= 3.03826531D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064697 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90061 0.00003 0.00000 0.00009 0.00009 2.90069 R2 2.90061 0.00004 0.00000 0.00014 0.00014 2.90075 R3 2.90061 0.00004 0.00000 0.00014 0.00014 2.90075 R4 2.74823 -0.00006 0.00000 -0.00015 -0.00015 2.74808 R5 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R6 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R7 2.06161 -0.00001 0.00000 -0.00004 -0.00004 2.06157 R8 2.06131 0.00002 0.00000 0.00005 0.00005 2.06136 R9 2.06161 -0.00002 0.00000 -0.00005 -0.00005 2.06156 R10 2.06131 0.00002 0.00000 0.00007 0.00007 2.06138 R11 2.06131 0.00002 0.00000 0.00005 0.00005 2.06136 R12 2.06131 0.00002 0.00000 0.00007 0.00007 2.06138 R13 2.06161 -0.00002 0.00000 -0.00005 -0.00005 2.06156 R14 2.19761 -0.00001 0.00000 -0.00001 -0.00001 2.19761 A1 1.93795 -0.00000 0.00000 0.00024 0.00024 1.93819 A2 1.93795 -0.00000 0.00000 0.00024 0.00024 1.93819 A3 1.88245 0.00002 0.00000 -0.00004 -0.00004 1.88241 A4 1.93795 0.00004 0.00000 0.00035 0.00035 1.93830 A5 1.88245 -0.00003 0.00000 -0.00042 -0.00042 1.88203 A6 1.88245 -0.00003 0.00000 -0.00042 -0.00042 1.88203 A7 1.93448 -0.00001 0.00000 -0.00007 -0.00007 1.93441 A8 1.93448 -0.00001 0.00000 -0.00007 -0.00007 1.93441 A9 1.90588 -0.00003 0.00000 -0.00010 -0.00010 1.90577 A10 1.89885 -0.00001 0.00000 -0.00015 -0.00015 1.89870 A11 1.89465 0.00002 0.00000 0.00021 0.00021 1.89486 A12 1.89465 0.00002 0.00000 0.00021 0.00021 1.89486 A13 1.93448 -0.00002 0.00000 -0.00014 -0.00014 1.93433 A14 1.90588 0.00001 0.00000 0.00014 0.00014 1.90602 A15 1.93448 0.00000 0.00000 -0.00003 -0.00003 1.93444 A16 1.89465 0.00001 0.00000 0.00016 0.00016 1.89481 A17 1.89885 -0.00001 0.00000 -0.00017 -0.00017 1.89868 A18 1.89465 0.00000 0.00000 0.00006 0.00006 1.89472 A19 1.93448 -0.00002 0.00000 -0.00014 -0.00014 1.93433 A20 1.93448 0.00000 0.00000 -0.00003 -0.00003 1.93444 A21 1.90588 0.00001 0.00000 0.00014 0.00014 1.90602 A22 1.89885 -0.00001 0.00000 -0.00017 -0.00017 1.89868 A23 1.89465 0.00001 0.00000 0.00016 0.00016 1.89481 A24 1.89465 0.00000 0.00000 0.00006 0.00006 1.89472 A25 3.14159 0.00000 0.00000 0.00003 0.00003 3.14162 A26 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D1 -3.11419 0.00003 0.00000 0.00055 0.00055 -3.11364 D2 -1.00385 0.00002 0.00000 0.00026 0.00026 -1.00360 D3 1.08257 0.00002 0.00000 0.00040 0.00040 1.08297 D4 1.00385 -0.00002 0.00000 -0.00026 -0.00026 1.00360 D5 3.11419 -0.00003 0.00000 -0.00055 -0.00055 3.11364 D6 -1.08257 -0.00002 0.00000 -0.00040 -0.00040 -1.08297 D7 -1.05517 0.00001 0.00000 0.00014 0.00014 -1.05502 D8 1.05517 -0.00001 0.00000 -0.00014 -0.00014 1.05502 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.11419 -0.00001 0.00000 0.00042 0.00042 3.11461 D11 -1.08257 -0.00000 0.00000 0.00062 0.00062 -1.08196 D12 1.00385 0.00000 0.00000 0.00076 0.00076 1.00461 D13 -1.00385 0.00001 0.00000 0.00116 0.00116 -1.00269 D14 1.08257 0.00002 0.00000 0.00135 0.00135 1.08393 D15 -3.11419 0.00003 0.00000 0.00150 0.00150 -3.11269 D16 1.05517 -0.00002 0.00000 0.00059 0.00059 1.05576 D17 3.14159 -0.00001 0.00000 0.00078 0.00078 -3.14081 D18 -1.05517 0.00000 0.00000 0.00093 0.00093 -1.05424 D19 -3.11419 0.00001 0.00000 -0.00042 -0.00042 -3.11461 D20 -1.00385 -0.00000 0.00000 -0.00076 -0.00076 -1.00461 D21 1.08257 0.00000 0.00000 -0.00062 -0.00062 1.08196 D22 1.00385 -0.00001 0.00000 -0.00116 -0.00116 1.00269 D23 3.11419 -0.00003 0.00000 -0.00150 -0.00150 3.11269 D24 -1.08257 -0.00002 0.00000 -0.00135 -0.00135 -1.08393 D25 -1.05517 0.00002 0.00000 -0.00059 -0.00059 -1.05576 D26 1.05517 -0.00000 0.00000 -0.00093 -0.00093 1.05424 D27 3.14159 0.00001 0.00000 -0.00078 -0.00078 3.14081 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002120 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-1.430411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000201 -0.000356 0.000231 2 6 0 -0.000127 -0.000225 1.535212 3 1 0 1.019372 -0.000046 1.923106 4 1 0 -0.523730 0.874543 1.923106 5 1 0 -0.508133 -0.896538 1.893957 6 6 0 -1.432248 0.039428 -0.551055 7 1 0 -1.427464 0.066717 -1.641530 8 1 0 -1.966034 -0.855599 -0.228358 9 1 0 -1.966623 0.915070 -0.180084 10 6 0 0.769629 -1.208537 -0.551055 11 1 0 0.790585 -1.190413 -1.641530 12 1 0 1.795413 -1.217150 -0.180083 13 1 0 0.275971 -2.126307 -0.228358 14 7 0 0.682295 1.203824 -0.445768 15 6 0 1.228069 2.166783 -0.802460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534981 0.000000 3 H 2.176459 1.090798 0.000000 4 H 2.176459 1.090798 1.773716 0.000000 5 H 2.155768 1.090938 1.771389 1.771389 0.000000 6 C 1.535010 2.530821 3.483313 2.764832 2.776347 7 H 2.176455 3.483312 4.324129 3.765095 3.777922 8 H 2.155966 2.776082 3.778017 3.114872 2.575145 9 H 2.176541 2.765341 3.765237 2.550880 3.116209 10 C 1.535010 2.530821 2.764832 3.483313 2.776347 11 H 2.176455 3.483312 3.765095 4.324129 3.777922 12 H 2.176541 2.765341 2.550880 3.765237 3.116209 13 H 2.155966 2.776082 3.114872 3.778017 2.575145 14 N 1.454223 2.416551 2.678523 2.678523 3.361986 15 C 2.617146 3.416007 3.488182 3.488179 4.434975 6 7 8 9 10 6 C 0.000000 7 H 1.090826 0.000000 8 H 1.090933 1.771377 0.000000 9 H 1.090837 1.773759 1.771327 0.000000 10 C 2.530944 2.764530 2.777148 3.483447 0.000000 11 H 2.764530 2.549532 3.115782 3.764449 1.090826 12 H 3.483447 3.764449 3.779091 4.324266 1.090837 13 H 2.777148 3.115782 2.577068 3.779091 1.090933 14 N 2.416236 2.678422 3.361865 2.677823 2.416236 15 C 3.415572 3.488005 4.434713 3.487148 3.415575 11 12 13 14 15 11 H 0.000000 12 H 1.773759 0.000000 13 H 1.771377 1.771327 0.000000 14 N 2.678422 2.677823 3.361865 0.000000 15 C 3.488008 3.487153 4.434716 1.162923 0.000000 Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=C03V [C3(C1N1C1),3SGV(C1H1),X(H6)] New FWG=C01 [X(C5H9N1)] 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 6 0 -0.262448 0.000000 0.000007 2 6 0 -0.733414 0.000006 1.460951 3 1 0 -0.373882 -0.886852 1.984459 4 1 0 -0.373878 0.886864 1.984454 5 1 0 -1.824060 0.000008 1.486177 6 6 0 -0.732344 1.265471 -0.730772 7 1 0 -0.372820 1.274761 -1.760607 8 1 0 -1.822959 1.288536 -0.743412 9 1 0 -0.371946 2.162133 -0.224771 10 6 0 -0.732350 -1.265473 -0.730765 11 1 0 -0.372826 -1.274771 -1.760599 12 1 0 -0.371956 -2.162133 -0.224758 13 1 0 -1.822965 -1.288533 -0.743404 14 7 0 1.191776 -0.000003 0.000347 15 6 0 2.354698 -0.000002 0.000585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5074467 2.9242768 2.9241459 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6102936144 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.262448 0.000000 0.000007 2 C 2 1.9255 1.100 -0.733414 0.000006 1.460951 3 H 3 1.4430 1.100 -0.373882 -0.886852 1.984459 4 H 4 1.4430 1.100 -0.373878 0.886864 1.984454 5 H 5 1.4430 1.100 -1.824060 0.000008 1.486177 6 C 6 1.9255 1.100 -0.732344 1.265471 -0.730772 7 H 7 1.4430 1.100 -0.372820 1.274761 -1.760607 8 H 8 1.4430 1.100 -1.822959 1.288536 -0.743412 9 H 9 1.4430 1.100 -0.371946 2.162133 -0.224771 10 C 10 1.9255 1.100 -0.732350 -1.265473 -0.730765 11 H 11 1.4430 1.100 -0.372826 -1.274771 -1.760599 12 H 12 1.4430 1.100 -0.371956 -2.162133 -0.224758 13 H 13 1.4430 1.100 -1.822965 -1.288533 -0.743404 14 N 14 1.8300 1.100 1.191776 -0.000003 0.000347 15 C 15 1.9255 1.100 2.354698 -0.000002 0.000585 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 216 RedAO= T EigKep= 1.52D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269286/Gau-30660.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.500078 -0.499922 -0.499923 -0.500076 Ang=-119.99 deg. 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. Inv3: Mode=1 IEnd= 4305612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 972 459. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 969 492. Error on total polarization charges = 0.01443 SCF Done: E(RB3LYP) = -250.751450010 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 6 0.000010326 0.000018076 0.000000864 2 6 -0.000012119 -0.000021388 0.000009484 3 1 0.000000903 0.000005385 -0.000005355 4 1 0.000004157 0.000003541 -0.000005358 5 1 0.000001293 0.000002277 -0.000005018 6 6 -0.000012686 -0.000024505 0.000005439 7 1 0.000005982 0.000004049 0.000001060 8 1 -0.000004919 0.000001401 -0.000000188 9 1 0.000007406 0.000001781 0.000002308 10 6 -0.000014526 -0.000023488 0.000005457 11 1 0.000000400 0.000007214 0.000001062 12 1 -0.000002274 0.000007267 0.000002307 13 1 0.000003734 -0.000003508 -0.000000186 14 7 0.000013929 0.000024887 -0.000010724 15 6 -0.000001604 -0.000002989 -0.000001153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024887 RMS 0.000009531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027559 RMS 0.000005698 Search for a local minimum. Step number 2 out of a maximum of 77 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 DE= -1.29D-07 DEPred=-1.43D-07 R= 9.01D-01 Trust test= 9.01D-01 RLast= 4.34D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00304 0.00304 0.00309 0.04567 0.04828 Eigenvalues --- 0.04853 0.05238 0.05513 0.05514 0.05708 Eigenvalues --- 0.05710 0.05717 0.06780 0.06812 0.15406 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16317 0.18064 0.18161 Eigenvalues --- 0.28869 0.28972 0.29098 0.34632 0.34702 Eigenvalues --- 0.34706 0.34718 0.34720 0.34720 0.34720 Eigenvalues --- 0.34720 0.34768 0.39046 1.25885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.04692533D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95193 0.04807 Iteration 1 RMS(Cart)= 0.00006638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90069 -0.00001 -0.00000 -0.00001 -0.00002 2.90068 R2 2.90075 0.00000 -0.00001 0.00002 0.00001 2.90076 R3 2.90075 0.00000 -0.00001 0.00002 0.00001 2.90076 R4 2.74808 0.00003 0.00001 0.00005 0.00006 2.74815 R5 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R6 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R7 2.06157 -0.00000 0.00000 -0.00001 -0.00001 2.06156 R8 2.06136 -0.00000 -0.00000 0.00000 0.00000 2.06136 R9 2.06156 0.00000 0.00000 -0.00000 0.00000 2.06156 R10 2.06138 -0.00000 -0.00000 0.00000 -0.00000 2.06138 R11 2.06136 -0.00000 -0.00000 0.00000 0.00000 2.06136 R12 2.06138 -0.00000 -0.00000 0.00000 -0.00000 2.06138 R13 2.06156 0.00000 0.00000 -0.00000 0.00000 2.06156 R14 2.19761 -0.00000 0.00000 -0.00000 -0.00000 2.19760 A1 1.93819 -0.00000 -0.00001 -0.00003 -0.00004 1.93815 A2 1.93819 -0.00000 -0.00001 -0.00003 -0.00004 1.93815 A3 1.88241 0.00000 0.00000 0.00007 0.00007 1.88248 A4 1.93830 0.00000 -0.00002 -0.00000 -0.00002 1.93828 A5 1.88203 0.00000 0.00002 0.00000 0.00002 1.88205 A6 1.88203 0.00000 0.00002 0.00000 0.00002 1.88205 A7 1.93441 -0.00001 0.00000 -0.00005 -0.00005 1.93436 A8 1.93441 -0.00001 0.00000 -0.00005 -0.00005 1.93436 A9 1.90577 -0.00000 0.00001 -0.00001 -0.00000 1.90577 A10 1.89870 0.00000 0.00001 -0.00003 -0.00002 1.89867 A11 1.89486 0.00001 -0.00001 0.00007 0.00006 1.89492 A12 1.89486 0.00001 -0.00001 0.00007 0.00006 1.89492 A13 1.93433 -0.00001 0.00001 -0.00007 -0.00006 1.93427 A14 1.90602 0.00001 -0.00001 0.00011 0.00010 1.90611 A15 1.93444 -0.00001 0.00000 -0.00009 -0.00009 1.93435 A16 1.89481 0.00000 -0.00001 0.00006 0.00006 1.89486 A17 1.89868 0.00001 0.00001 -0.00002 -0.00002 1.89866 A18 1.89472 0.00000 -0.00000 0.00002 0.00002 1.89474 A19 1.93433 -0.00001 0.00001 -0.00007 -0.00006 1.93427 A20 1.93444 -0.00001 0.00000 -0.00009 -0.00009 1.93435 A21 1.90602 0.00001 -0.00001 0.00011 0.00010 1.90611 A22 1.89868 0.00001 0.00001 -0.00002 -0.00002 1.89866 A23 1.89481 0.00000 -0.00001 0.00006 0.00006 1.89486 A24 1.89472 0.00000 -0.00000 0.00002 0.00002 1.89474 A25 3.14162 0.00000 -0.00000 0.00005 0.00005 3.14167 A26 3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14156 D1 -3.11364 -0.00000 -0.00003 0.00003 0.00000 -3.11364 D2 -1.00360 -0.00000 -0.00001 -0.00008 -0.00009 -1.00369 D3 1.08297 -0.00000 -0.00002 -0.00003 -0.00004 1.08293 D4 1.00360 0.00000 0.00001 0.00008 0.00009 1.00369 D5 3.11364 0.00000 0.00003 -0.00003 -0.00000 3.11364 D6 -1.08297 0.00000 0.00002 0.00003 0.00005 -1.08293 D7 -1.05502 0.00000 -0.00001 0.00005 0.00005 -1.05498 D8 1.05502 -0.00000 0.00001 -0.00005 -0.00005 1.05498 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.11461 -0.00000 -0.00002 -0.00004 -0.00006 3.11455 D11 -1.08196 0.00000 -0.00003 0.00006 0.00003 -1.08193 D12 1.00461 0.00001 -0.00004 0.00010 0.00006 1.00467 D13 -1.00269 -0.00001 -0.00006 -0.00011 -0.00017 -1.00286 D14 1.08393 -0.00000 -0.00007 -0.00001 -0.00007 1.08385 D15 -3.11269 -0.00000 -0.00007 0.00003 -0.00004 -3.11273 D16 1.05576 -0.00000 -0.00003 -0.00011 -0.00014 1.05562 D17 -3.14081 0.00000 -0.00004 -0.00001 -0.00005 -3.14086 D18 -1.05424 0.00000 -0.00004 0.00003 -0.00001 -1.05425 D19 -3.11461 0.00000 0.00002 0.00004 0.00006 -3.11455 D20 -1.00461 -0.00001 0.00004 -0.00010 -0.00006 -1.00467 D21 1.08196 -0.00000 0.00003 -0.00006 -0.00003 1.08193 D22 1.00269 0.00001 0.00006 0.00011 0.00017 1.00286 D23 3.11269 0.00000 0.00007 -0.00003 0.00004 3.11273 D24 -1.08393 0.00000 0.00007 0.00001 0.00007 -1.08385 D25 -1.05576 0.00000 0.00003 0.00011 0.00014 -1.05562 D26 1.05424 -0.00000 0.00004 -0.00003 0.00001 1.05425 D27 3.14081 -0.00000 0.00004 0.00001 0.00005 3.14085 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000255 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-7.936075D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.535 -DE/DX = 0.0 ! ! R2 R(1,6) 1.535 -DE/DX = 0.0 ! ! R3 R(1,10) 1.535 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4542 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0909 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0909 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0908 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0909 -DE/DX = 0.0 ! ! R14 R(14,15) 1.1629 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.0501 -DE/DX = 0.0 ! ! A2 A(2,1,10) 111.0501 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.8544 -DE/DX = 0.0 ! ! A4 A(6,1,10) 111.0567 -DE/DX = 0.0 ! ! A5 A(6,1,14) 107.8323 -DE/DX = 0.0 ! ! A6 A(10,1,14) 107.8323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8333 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.8333 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.1928 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.7873 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5674 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.5674 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.8292 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.2066 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.8354 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.5646 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.7861 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.5593 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.8292 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.8354 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.2066 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.7861 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.5646 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.5593 -DE/DX = 0.0 ! ! A25 L(1,14,15,3,-1) 180.0016 -DE/DX = 0.0 ! ! A26 L(1,14,15,3,-2) 179.9994 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.3985 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -57.5018 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 62.0498 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 57.5018 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 178.3985 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -62.0498 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.4484 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.4484 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -180.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 178.454 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -61.9916 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 57.5601 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -57.45 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 62.1044 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -178.344 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.4905 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9551 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.4035 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -178.454 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -57.5601 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 61.9916 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 57.45 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 178.344 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -62.1044 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.4905 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.4035 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000201 -0.000356 0.000231 2 6 0 -0.000127 -0.000225 1.535212 3 1 0 1.019372 -0.000046 1.923106 4 1 0 -0.523730 0.874543 1.923106 5 1 0 -0.508133 -0.896538 1.893957 6 6 0 -1.432248 0.039428 -0.551055 7 1 0 -1.427464 0.066717 -1.641530 8 1 0 -1.966034 -0.855599 -0.228358 9 1 0 -1.966623 0.915070 -0.180084 10 6 0 0.769629 -1.208537 -0.551055 11 1 0 0.790585 -1.190413 -1.641530 12 1 0 1.795413 -1.217150 -0.180083 13 1 0 0.275971 -2.126307 -0.228358 14 7 0 0.682295 1.203824 -0.445768 15 6 0 1.228069 2.166783 -0.802460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534981 0.000000 3 H 2.176459 1.090798 0.000000 4 H 2.176459 1.090798 1.773716 0.000000 5 H 2.155768 1.090938 1.771389 1.771389 0.000000 6 C 1.535010 2.530821 3.483313 2.764832 2.776347 7 H 2.176455 3.483312 4.324129 3.765095 3.777922 8 H 2.155966 2.776082 3.778017 3.114872 2.575145 9 H 2.176541 2.765341 3.765237 2.550880 3.116209 10 C 1.535010 2.530821 2.764832 3.483313 2.776347 11 H 2.176455 3.483312 3.765095 4.324129 3.777922 12 H 2.176541 2.765341 2.550880 3.765237 3.116209 13 H 2.155966 2.776082 3.114872 3.778017 2.575145 14 N 1.454223 2.416551 2.678523 2.678523 3.361986 15 C 2.617146 3.416007 3.488182 3.488179 4.434975 6 7 8 9 10 6 C 0.000000 7 H 1.090826 0.000000 8 H 1.090933 1.771377 0.000000 9 H 1.090837 1.773759 1.771327 0.000000 10 C 2.530944 2.764530 2.777148 3.483447 0.000000 11 H 2.764530 2.549532 3.115782 3.764449 1.090826 12 H 3.483447 3.764449 3.779091 4.324266 1.090837 13 H 2.777148 3.115782 2.577068 3.779091 1.090933 14 N 2.416236 2.678422 3.361865 2.677823 2.416236 15 C 3.415572 3.488005 4.434713 3.487148 3.415575 11 12 13 14 15 11 H 0.000000 12 H 1.773759 0.000000 13 H 1.771377 1.771327 0.000000 14 N 2.678422 2.677823 3.361865 0.000000 15 C 3.488008 3.487153 4.434716 1.162923 0.000000 Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 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 6 0 -0.262448 0.000000 0.000007 2 6 0 -0.733414 0.000006 1.460951 3 1 0 -0.373882 -0.886852 1.984459 4 1 0 -0.373878 0.886864 1.984454 5 1 0 -1.824060 0.000008 1.486177 6 6 0 -0.732344 1.265471 -0.730772 7 1 0 -0.372820 1.274761 -1.760607 8 1 0 -1.822959 1.288536 -0.743412 9 1 0 -0.371946 2.162133 -0.224771 10 6 0 -0.732350 -1.265473 -0.730765 11 1 0 -0.372826 -1.274771 -1.760599 12 1 0 -0.371956 -2.162133 -0.224758 13 1 0 -1.822965 -1.288533 -0.743404 14 7 0 1.191776 -0.000003 0.000347 15 6 0 2.354698 -0.000002 0.000585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5074467 2.9242768 2.9241459 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.35150 -10.25468 -10.20667 -10.17230 -10.17229 Alpha occ. eigenvalues -- -10.17224 -0.96635 -0.83431 -0.70647 -0.70645 Alpha occ. eigenvalues -- -0.65756 -0.51020 -0.46825 -0.46824 -0.41582 Alpha occ. eigenvalues -- -0.41579 -0.40821 -0.38193 -0.37479 -0.37478 Alpha occ. eigenvalues -- -0.33516 -0.33515 -0.32223 Alpha virt. eigenvalues -- 0.00339 0.00598 0.00599 0.02954 0.03134 Alpha virt. eigenvalues -- 0.03134 0.05704 0.06126 0.06128 0.06343 Alpha virt. eigenvalues -- 0.07385 0.07386 0.09411 0.10707 0.10836 Alpha virt. eigenvalues -- 0.10840 0.11002 0.11004 0.14594 0.15114 Alpha virt. eigenvalues -- 0.15115 0.15644 0.17230 0.17235 0.17580 Alpha virt. eigenvalues -- 0.22510 0.22833 0.22837 0.23570 0.24287 Alpha virt. eigenvalues -- 0.24687 0.24688 0.26551 0.26553 0.28882 Alpha virt. eigenvalues -- 0.28883 0.29431 0.33322 0.35325 0.39497 Alpha virt. eigenvalues -- 0.39498 0.39775 0.44728 0.46203 0.46206 Alpha virt. eigenvalues -- 0.47501 0.47508 0.50740 0.55617 0.55618 Alpha virt. eigenvalues -- 0.56603 0.57060 0.57069 0.59393 0.61782 Alpha virt. eigenvalues -- 0.61784 0.61954 0.65523 0.66034 0.66035 Alpha virt. eigenvalues -- 0.67188 0.67191 0.71722 0.72298 0.72300 Alpha virt. eigenvalues -- 0.74524 0.74524 0.81117 0.82644 0.85854 Alpha virt. eigenvalues -- 0.85858 0.91129 0.91491 0.91491 0.94350 Alpha virt. eigenvalues -- 0.95154 0.95566 0.95567 1.04270 1.04271 Alpha virt. eigenvalues -- 1.06199 1.11544 1.13782 1.14347 1.14357 Alpha virt. eigenvalues -- 1.16185 1.21675 1.21685 1.24255 1.24264 Alpha virt. eigenvalues -- 1.31214 1.32583 1.32590 1.35273 1.35275 Alpha virt. eigenvalues -- 1.37602 1.46449 1.46819 1.46824 1.49903 Alpha virt. eigenvalues -- 1.49924 1.51516 1.57041 1.73040 1.73045 Alpha virt. eigenvalues -- 1.86472 1.86485 1.89290 1.89937 1.92254 Alpha virt. eigenvalues -- 1.92255 1.98805 1.98811 2.06098 2.20377 Alpha virt. eigenvalues -- 2.20384 2.25406 2.26997 2.27003 2.28515 Alpha virt. eigenvalues -- 2.34315 2.37471 2.37498 2.38942 2.39547 Alpha virt. eigenvalues -- 2.39559 2.40143 2.43282 2.43294 2.52717 Alpha virt. eigenvalues -- 2.65780 2.65781 2.69622 2.71089 2.71099 Alpha virt. eigenvalues -- 2.78564 2.81634 2.81636 2.87458 2.87462 Alpha virt. eigenvalues -- 2.90460 3.11999 3.12004 3.17452 3.17464 Alpha virt. eigenvalues -- 3.20702 3.21754 3.27150 3.27156 3.27922 Alpha virt. eigenvalues -- 3.27928 3.39129 3.47243 3.47260 3.51066 Alpha virt. eigenvalues -- 3.51819 3.51830 3.54537 3.54556 3.57447 Alpha virt. eigenvalues -- 3.58519 3.62166 3.63448 3.63464 3.72132 Alpha virt. eigenvalues -- 3.78309 3.78339 3.83868 3.92111 3.92146 Alpha virt. eigenvalues -- 4.11495 4.11506 4.22014 4.23238 4.23241 Alpha virt. eigenvalues -- 4.27221 4.27226 4.30081 4.50564 4.50570 Alpha virt. eigenvalues -- 4.55545 4.90629 4.90638 5.24609 5.31468 Alpha virt. eigenvalues -- 5.31477 5.73486 23.77131 23.97520 24.03243 Alpha virt. eigenvalues -- 24.03249 24.29071 35.63525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.819708 0.085099 0.009935 0.009935 -0.029704 0.085589 2 C 0.085099 5.198917 0.384575 0.384575 0.426393 -0.018229 3 H 0.009935 0.384575 0.530194 -0.026185 -0.025738 0.020508 4 H 0.009935 0.384575 -0.026185 0.530194 -0.025738 -0.022926 5 H -0.029704 0.426393 -0.025738 -0.025738 0.525866 -0.013711 6 C 0.085589 -0.018229 0.020508 -0.022926 -0.013711 5.198234 7 H 0.010130 0.020531 -0.000337 -0.000054 -0.000008 0.384446 8 H -0.029505 -0.013743 -0.000008 0.000036 0.000824 0.426300 9 H 0.009768 -0.022910 -0.000055 0.001723 0.000040 0.384690 10 C 0.085590 -0.018230 -0.022925 0.020508 -0.013711 -0.018084 11 H 0.010130 0.020531 -0.000054 -0.000337 -0.000008 -0.023004 12 H 0.009768 -0.022910 0.001723 -0.000055 0.000040 0.020544 13 H -0.029505 -0.013743 0.000036 -0.000008 0.000824 -0.013737 14 N 0.118950 -0.030552 -0.011532 -0.011532 0.011518 -0.030584 15 C -0.170793 0.007233 -0.002046 -0.002046 0.001386 0.007228 7 8 9 10 11 12 1 C 0.010130 -0.029505 0.009768 0.085590 0.010130 0.009768 2 C 0.020531 -0.013743 -0.022910 -0.018230 0.020531 -0.022910 3 H -0.000337 -0.000008 -0.000055 -0.022925 -0.000054 0.001723 4 H -0.000054 0.000036 0.001723 0.020508 -0.000337 -0.000055 5 H -0.000008 0.000824 0.000040 -0.013711 -0.000008 0.000040 6 C 0.384446 0.426300 0.384690 -0.018084 -0.023004 0.020544 7 H 0.530272 -0.025760 -0.026169 -0.023004 0.001733 -0.000053 8 H -0.025760 0.525944 -0.025735 -0.013737 0.000035 -0.000008 9 H -0.026169 -0.025735 0.530151 0.020544 -0.000053 -0.000337 10 C -0.023004 -0.013737 0.020544 5.198234 0.384446 0.384690 11 H 0.001733 0.000035 -0.000053 0.384446 0.530272 -0.026169 12 H -0.000053 -0.000008 -0.000337 0.384690 -0.026169 0.530151 13 H 0.000035 0.000830 -0.000008 0.426300 -0.025760 -0.025735 14 N -0.011571 0.011510 -0.011514 -0.030585 -0.011571 -0.011514 15 C -0.002050 0.001383 -0.002046 0.007228 -0.002050 -0.002046 13 14 15 1 C -0.029505 0.118950 -0.170793 2 C -0.013743 -0.030552 0.007233 3 H 0.000036 -0.011532 -0.002046 4 H -0.000008 -0.011532 -0.002046 5 H 0.000824 0.011518 0.001386 6 C -0.013737 -0.030584 0.007228 7 H 0.000035 -0.011571 -0.002050 8 H 0.000830 0.011510 0.001383 9 H -0.000008 -0.011514 -0.002046 10 C 0.426300 -0.030585 0.007228 11 H -0.025760 -0.011571 -0.002050 12 H -0.025735 -0.011514 -0.002046 13 H 0.525944 0.011510 0.001383 14 N 0.011510 6.240050 0.585913 15 C 0.001383 0.585913 5.872016 Mulliken charges: 1 1 C 0.004907 2 C -0.387537 3 H 0.141908 4 H 0.141908 5 H 0.141726 6 C -0.387264 7 H 0.141859 8 H 0.141634 9 H 0.141911 10 C -0.387264 11 H 0.141859 12 H 0.141911 13 H 0.141634 14 N 0.181504 15 C -0.300695 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004907 2 C 0.038004 6 C 0.038140 10 C 0.038140 14 N 0.181504 15 C -0.300695 Electronic spatial extent (au): = 583.7765 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2476 Y= 0.0000 Z= 0.0007 Tot= 5.2476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2529 YY= -37.2263 ZZ= -37.2316 XY= 0.0000 XZ= -0.0039 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6826 YY= 4.3440 ZZ= 4.3387 XY= 0.0000 XZ= -0.0039 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.4932 YYY= 0.0000 ZZZ= -0.9486 XYY= -3.3947 XXY= 0.0000 XXZ= -0.0061 XZZ= -3.3912 YZZ= -0.0000 YYZ= 0.9498 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -523.4021 YYYY= -217.5166 ZZZZ= -217.5160 XXXY= 0.0000 XXXZ= -0.0387 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.7270 ZZZY= 0.0000 XXYY= -108.0267 XXZZ= -108.0368 YYZZ= -72.5108 XXYZ= 0.0000 YYXZ= 0.7192 ZZXY= 0.0000 N-N= 2.306102936144D+02 E-N=-1.042289049217D+03 KE= 2.495967879172D+02 B after Tr= 0.000171 0.000301 -0.000126 Rot= 1.000000 0.000007 -0.000004 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 N,1,B13,2,A12,3,D11,0 C,14,B14,2,A13,1,D12,0 Variables: B1=1.53498085 B2=1.09079796 B3=1.09079796 B4=1.09093753 B5=1.5350103 B6=1.0908264 B7=1.09093266 B8=1.0908374 B9=1.5350103 B10=1.0908264 B11=1.0908374 B12=1.09093266 B13=1.45422322 B14=1.16292278 A1=110.83330429 A2=110.83330429 A3=109.19281863 A4=111.05013744 A5=110.82921325 A6=109.20661849 A7=110.83540658 A8=111.05013744 A9=110.82921325 A10=110.83540658 A11=109.20661849 A12=107.8544197 A13=142.80137298 D1=120.89676193 D2=-119.55161904 D3=-178.3985497 D4=178.45404611 D5=-61.99156471 D6=57.56006098 D7=57.50178778 D8=-178.45404611 D9=-57.56006098 D10=61.99156471 D11=-60.44838096 D12=179.99962969 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C5H9N1\ESSELMAN\10-Jul- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol)\\C 5H9N tert-butylisocyanide (MeOH) C3v\\0,1\C,-0.0002012912,-0.000355891 8,0.0002313777\C,-0.0001274529,-0.0002252876,1.535212218\H,1.019371812 5,-0.000045836,1.9231057722\H,-0.523730364,0.8745426359,1.9231055866\H ,-0.5081334025,-0.8965382909,1.893956752\C,-1.4322476459,0.0394275455, -0.5510554203\H,-1.4274641614,0.0667166306,-1.6415299349\H,-1.96603362 66,-0.8555993972,-0.2283584068\H,-1.9666232198,0.9150695971,-0.1800837 419\C,0.7696293023,-1.208536604,-0.5510551555\H,0.7905846084,-1.190413 2689,-1.6415296681\H,1.7954128656,-1.2171504471,-0.1800832895\H,0.2759 709444,-2.1263067952,-0.2283581372\N,0.6822950852,1.2038236681,-0.4457 680298\C,1.2280692192,2.1667831341,-0.8024598335\\Version=ES64L-G16Rev C.01\State=1-A\HF=-250.75145\RMSD=1.787e-09\RMSF=9.531e-06\Dipole=-0.9 688227,-1.7093719,0.633898\Quadrupole=1.0962442,-3.4117024,2.3154581,- 3.764114,1.3931952,2.4581277\PG=C01 [X(C5H9N1)]\\@ The archive entry for this job was punched. A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 5 minutes 43.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.5 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 10 19:56:33 2025. 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-1704971/269286/Gau-30660.chk" ------------------------------------- C5H9N tert-butylisocyanide (MeOH) C3v ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0002012912,-0.0003558918,0.0002313777 C,0,-0.0001274529,-0.0002252876,1.535212218 H,0,1.0193718125,-0.000045836,1.9231057722 H,0,-0.523730364,0.8745426359,1.9231055866 H,0,-0.5081334025,-0.8965382909,1.893956752 C,0,-1.4322476459,0.0394275455,-0.5510554203 H,0,-1.4274641614,0.0667166306,-1.6415299349 H,0,-1.9660336266,-0.8555993972,-0.2283584068 H,0,-1.9666232198,0.9150695971,-0.1800837419 C,0,0.7696293023,-1.208536604,-0.5510551555 H,0,0.7905846084,-1.1904132689,-1.6415296681 H,0,1.7954128656,-1.2171504471,-0.1800832895 H,0,0.2759709444,-2.1263067952,-0.2283581372 N,0,0.6822950852,1.2038236681,-0.4457680298 C,0,1.2280692192,2.1667831341,-0.8024598335 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.535 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.535 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.535 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.4542 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0908 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0908 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0909 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0908 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0909 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0908 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0909 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.1629 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.0501 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 111.0501 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 107.8544 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 111.0567 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 107.8323 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 107.8323 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8333 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.8333 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 109.1928 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.7873 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.5674 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.5674 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 110.8292 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 109.2066 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 110.8354 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.5646 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.7861 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.5593 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 110.8292 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 110.8354 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 109.2066 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 108.7861 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 108.5646 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 108.5593 calculate D2E/DX2 analytically ! ! A25 L(1,14,15,3,-1) 180.0016 calculate D2E/DX2 analytically ! ! A26 L(1,14,15,3,-2) 179.9994 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -178.3985 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -57.5018 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 62.0498 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 57.5018 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 178.3985 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -62.0498 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -60.4484 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 60.4484 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 178.454 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -61.9916 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 57.5601 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -57.45 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 62.1044 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -178.344 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 60.4905 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) -179.9551 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -60.4035 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -178.454 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -57.5601 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 61.9916 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 57.45 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 178.344 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -62.1044 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -60.4905 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 60.4035 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) 179.9551 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 -0.000201 -0.000356 0.000231 2 6 0 -0.000127 -0.000225 1.535212 3 1 0 1.019372 -0.000046 1.923106 4 1 0 -0.523730 0.874543 1.923106 5 1 0 -0.508133 -0.896538 1.893957 6 6 0 -1.432248 0.039428 -0.551055 7 1 0 -1.427464 0.066717 -1.641530 8 1 0 -1.966034 -0.855599 -0.228358 9 1 0 -1.966623 0.915070 -0.180084 10 6 0 0.769629 -1.208537 -0.551055 11 1 0 0.790585 -1.190413 -1.641530 12 1 0 1.795413 -1.217150 -0.180083 13 1 0 0.275971 -2.126307 -0.228358 14 7 0 0.682295 1.203824 -0.445768 15 6 0 1.228069 2.166783 -0.802460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534981 0.000000 3 H 2.176459 1.090798 0.000000 4 H 2.176459 1.090798 1.773716 0.000000 5 H 2.155768 1.090938 1.771389 1.771389 0.000000 6 C 1.535010 2.530821 3.483313 2.764832 2.776347 7 H 2.176455 3.483312 4.324129 3.765095 3.777922 8 H 2.155966 2.776082 3.778017 3.114872 2.575145 9 H 2.176541 2.765341 3.765237 2.550880 3.116209 10 C 1.535010 2.530821 2.764832 3.483313 2.776347 11 H 2.176455 3.483312 3.765095 4.324129 3.777922 12 H 2.176541 2.765341 2.550880 3.765237 3.116209 13 H 2.155966 2.776082 3.114872 3.778017 2.575145 14 N 1.454223 2.416551 2.678523 2.678523 3.361986 15 C 2.617146 3.416007 3.488182 3.488179 4.434975 6 7 8 9 10 6 C 0.000000 7 H 1.090826 0.000000 8 H 1.090933 1.771377 0.000000 9 H 1.090837 1.773759 1.771327 0.000000 10 C 2.530944 2.764530 2.777148 3.483447 0.000000 11 H 2.764530 2.549532 3.115782 3.764449 1.090826 12 H 3.483447 3.764449 3.779091 4.324266 1.090837 13 H 2.777148 3.115782 2.577068 3.779091 1.090933 14 N 2.416236 2.678422 3.361865 2.677823 2.416236 15 C 3.415572 3.488005 4.434713 3.487148 3.415575 11 12 13 14 15 11 H 0.000000 12 H 1.773759 0.000000 13 H 1.771377 1.771327 0.000000 14 N 2.678422 2.677823 3.361865 0.000000 15 C 3.488008 3.487153 4.434716 1.162923 0.000000 Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 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 6 0 -0.262448 0.000000 0.000007 2 6 0 -0.733414 0.000006 1.460951 3 1 0 -0.373882 -0.886852 1.984459 4 1 0 -0.373878 0.886864 1.984454 5 1 0 -1.824060 0.000008 1.486177 6 6 0 -0.732344 1.265471 -0.730772 7 1 0 -0.372820 1.274761 -1.760607 8 1 0 -1.822959 1.288536 -0.743412 9 1 0 -0.371946 2.162133 -0.224771 10 6 0 -0.732350 -1.265473 -0.730765 11 1 0 -0.372826 -1.274771 -1.760599 12 1 0 -0.371956 -2.162133 -0.224758 13 1 0 -1.822965 -1.288533 -0.743404 14 7 0 1.191776 -0.000003 0.000347 15 6 0 2.354698 -0.000002 0.000585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5074467 2.9242768 2.9241459 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6102936144 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.262448 0.000000 0.000007 2 C 2 1.9255 1.100 -0.733414 0.000006 1.460951 3 H 3 1.4430 1.100 -0.373882 -0.886852 1.984459 4 H 4 1.4430 1.100 -0.373878 0.886864 1.984454 5 H 5 1.4430 1.100 -1.824060 0.000008 1.486177 6 C 6 1.9255 1.100 -0.732344 1.265471 -0.730772 7 H 7 1.4430 1.100 -0.372820 1.274761 -1.760607 8 H 8 1.4430 1.100 -1.822959 1.288536 -0.743412 9 H 9 1.4430 1.100 -0.371946 2.162133 -0.224771 10 C 10 1.9255 1.100 -0.732350 -1.265473 -0.730765 11 H 11 1.4430 1.100 -0.372826 -1.274771 -1.760599 12 H 12 1.4430 1.100 -0.371956 -2.162133 -0.224758 13 H 13 1.4430 1.100 -1.822965 -1.288533 -0.743404 14 N 14 1.8300 1.100 1.191776 -0.000003 0.000347 15 C 15 1.9255 1.100 2.354698 -0.000002 0.000585 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 216 RedAO= T EigKep= 1.52D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269286/Gau-30660.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4305612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 1.35D-15 for 1176 371. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 45. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 969 492. Error on total polarization charges = 0.01443 SCF Done: E(RB3LYP) = -250.751450010 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 216 NBasis= 216 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 216 NOA= 23 NOB= 23 NVA= 193 NVB= 193 **** Warning!!: The largest alpha MO coefficient is 0.11114849D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=291545485. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.25D-15 2.08D-09 XBig12= 5.84D+01 3.34D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.25D-15 2.08D-09 XBig12= 2.14D+01 1.27D+00. 45 vectors produced by pass 2 Test12= 9.25D-15 2.08D-09 XBig12= 4.61D-01 1.25D-01. 45 vectors produced by pass 3 Test12= 9.25D-15 2.08D-09 XBig12= 1.01D-03 4.70D-03. 45 vectors produced by pass 4 Test12= 9.25D-15 2.08D-09 XBig12= 2.01D-06 2.81D-04. 25 vectors produced by pass 5 Test12= 9.25D-15 2.08D-09 XBig12= 2.62D-09 9.33D-06. 8 vectors produced by pass 6 Test12= 9.25D-15 2.08D-09 XBig12= 3.26D-12 3.76D-07. 1 vectors produced by pass 7 Test12= 9.25D-15 2.08D-09 XBig12= 4.53D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 259 with 48 vectors. Isotropic polarizability for W= 0.000000 84.53 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.35150 -10.25468 -10.20667 -10.17230 -10.17229 Alpha occ. eigenvalues -- -10.17224 -0.96635 -0.83431 -0.70647 -0.70645 Alpha occ. eigenvalues -- -0.65756 -0.51020 -0.46825 -0.46824 -0.41582 Alpha occ. eigenvalues -- -0.41579 -0.40821 -0.38193 -0.37479 -0.37478 Alpha occ. eigenvalues -- -0.33516 -0.33515 -0.32223 Alpha virt. eigenvalues -- 0.00339 0.00598 0.00599 0.02954 0.03134 Alpha virt. eigenvalues -- 0.03134 0.05704 0.06126 0.06128 0.06343 Alpha virt. eigenvalues -- 0.07385 0.07386 0.09411 0.10707 0.10836 Alpha virt. eigenvalues -- 0.10840 0.11002 0.11004 0.14594 0.15114 Alpha virt. eigenvalues -- 0.15115 0.15644 0.17230 0.17235 0.17580 Alpha virt. eigenvalues -- 0.22510 0.22833 0.22837 0.23570 0.24287 Alpha virt. eigenvalues -- 0.24687 0.24688 0.26551 0.26553 0.28882 Alpha virt. eigenvalues -- 0.28883 0.29431 0.33322 0.35325 0.39497 Alpha virt. eigenvalues -- 0.39498 0.39775 0.44728 0.46203 0.46206 Alpha virt. eigenvalues -- 0.47501 0.47508 0.50740 0.55617 0.55618 Alpha virt. eigenvalues -- 0.56603 0.57060 0.57069 0.59393 0.61782 Alpha virt. eigenvalues -- 0.61784 0.61954 0.65523 0.66034 0.66035 Alpha virt. eigenvalues -- 0.67188 0.67191 0.71722 0.72298 0.72300 Alpha virt. eigenvalues -- 0.74524 0.74524 0.81117 0.82644 0.85854 Alpha virt. eigenvalues -- 0.85858 0.91129 0.91491 0.91491 0.94350 Alpha virt. eigenvalues -- 0.95154 0.95566 0.95567 1.04270 1.04271 Alpha virt. eigenvalues -- 1.06199 1.11544 1.13782 1.14347 1.14357 Alpha virt. eigenvalues -- 1.16185 1.21675 1.21685 1.24255 1.24264 Alpha virt. eigenvalues -- 1.31214 1.32583 1.32590 1.35273 1.35275 Alpha virt. eigenvalues -- 1.37602 1.46449 1.46819 1.46824 1.49903 Alpha virt. eigenvalues -- 1.49924 1.51516 1.57041 1.73040 1.73045 Alpha virt. eigenvalues -- 1.86472 1.86485 1.89290 1.89937 1.92254 Alpha virt. eigenvalues -- 1.92255 1.98805 1.98811 2.06098 2.20377 Alpha virt. eigenvalues -- 2.20384 2.25406 2.26997 2.27003 2.28515 Alpha virt. eigenvalues -- 2.34315 2.37471 2.37498 2.38942 2.39547 Alpha virt. eigenvalues -- 2.39559 2.40143 2.43282 2.43294 2.52717 Alpha virt. eigenvalues -- 2.65780 2.65781 2.69622 2.71089 2.71099 Alpha virt. eigenvalues -- 2.78564 2.81634 2.81636 2.87458 2.87462 Alpha virt. eigenvalues -- 2.90460 3.11999 3.12004 3.17452 3.17464 Alpha virt. eigenvalues -- 3.20702 3.21754 3.27150 3.27156 3.27922 Alpha virt. eigenvalues -- 3.27928 3.39129 3.47243 3.47260 3.51066 Alpha virt. eigenvalues -- 3.51819 3.51830 3.54537 3.54556 3.57447 Alpha virt. eigenvalues -- 3.58519 3.62166 3.63448 3.63464 3.72132 Alpha virt. eigenvalues -- 3.78309 3.78339 3.83868 3.92111 3.92146 Alpha virt. eigenvalues -- 4.11495 4.11506 4.22014 4.23238 4.23241 Alpha virt. eigenvalues -- 4.27221 4.27226 4.30081 4.50564 4.50570 Alpha virt. eigenvalues -- 4.55545 4.90629 4.90638 5.24609 5.31468 Alpha virt. eigenvalues -- 5.31477 5.73486 23.77131 23.97520 24.03243 Alpha virt. eigenvalues -- 24.03249 24.29071 35.63525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.819707 0.085099 0.009935 0.009935 -0.029704 0.085589 2 C 0.085099 5.198917 0.384575 0.384575 0.426393 -0.018229 3 H 0.009935 0.384575 0.530194 -0.026185 -0.025738 0.020508 4 H 0.009935 0.384575 -0.026185 0.530194 -0.025738 -0.022926 5 H -0.029704 0.426393 -0.025738 -0.025738 0.525866 -0.013711 6 C 0.085589 -0.018229 0.020508 -0.022926 -0.013711 5.198234 7 H 0.010130 0.020531 -0.000337 -0.000054 -0.000008 0.384446 8 H -0.029505 -0.013743 -0.000008 0.000036 0.000824 0.426300 9 H 0.009768 -0.022910 -0.000055 0.001723 0.000040 0.384690 10 C 0.085590 -0.018230 -0.022925 0.020508 -0.013711 -0.018084 11 H 0.010130 0.020531 -0.000054 -0.000337 -0.000008 -0.023004 12 H 0.009768 -0.022910 0.001723 -0.000055 0.000040 0.020544 13 H -0.029505 -0.013743 0.000036 -0.000008 0.000824 -0.013737 14 N 0.118950 -0.030552 -0.011532 -0.011532 0.011518 -0.030584 15 C -0.170793 0.007233 -0.002046 -0.002046 0.001386 0.007228 7 8 9 10 11 12 1 C 0.010130 -0.029505 0.009768 0.085590 0.010130 0.009768 2 C 0.020531 -0.013743 -0.022910 -0.018230 0.020531 -0.022910 3 H -0.000337 -0.000008 -0.000055 -0.022925 -0.000054 0.001723 4 H -0.000054 0.000036 0.001723 0.020508 -0.000337 -0.000055 5 H -0.000008 0.000824 0.000040 -0.013711 -0.000008 0.000040 6 C 0.384446 0.426300 0.384690 -0.018084 -0.023004 0.020544 7 H 0.530272 -0.025760 -0.026169 -0.023004 0.001733 -0.000053 8 H -0.025760 0.525944 -0.025735 -0.013737 0.000035 -0.000008 9 H -0.026169 -0.025735 0.530151 0.020544 -0.000053 -0.000337 10 C -0.023004 -0.013737 0.020544 5.198234 0.384446 0.384690 11 H 0.001733 0.000035 -0.000053 0.384446 0.530272 -0.026169 12 H -0.000053 -0.000008 -0.000337 0.384690 -0.026169 0.530151 13 H 0.000035 0.000830 -0.000008 0.426300 -0.025760 -0.025735 14 N -0.011571 0.011510 -0.011514 -0.030585 -0.011571 -0.011514 15 C -0.002050 0.001383 -0.002046 0.007228 -0.002050 -0.002046 13 14 15 1 C -0.029505 0.118950 -0.170793 2 C -0.013743 -0.030552 0.007233 3 H 0.000036 -0.011532 -0.002046 4 H -0.000008 -0.011532 -0.002046 5 H 0.000824 0.011518 0.001386 6 C -0.013737 -0.030584 0.007228 7 H 0.000035 -0.011571 -0.002050 8 H 0.000830 0.011510 0.001383 9 H -0.000008 -0.011514 -0.002046 10 C 0.426300 -0.030585 0.007228 11 H -0.025760 -0.011571 -0.002050 12 H -0.025735 -0.011514 -0.002046 13 H 0.525944 0.011510 0.001383 14 N 0.011510 6.240050 0.585913 15 C 0.001383 0.585913 5.872016 Mulliken charges: 1 1 C 0.004907 2 C -0.387537 3 H 0.141908 4 H 0.141908 5 H 0.141726 6 C -0.387264 7 H 0.141859 8 H 0.141634 9 H 0.141911 10 C -0.387264 11 H 0.141859 12 H 0.141911 13 H 0.141634 14 N 0.181504 15 C -0.300695 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004907 2 C 0.038004 6 C 0.038140 10 C 0.038140 14 N 0.181504 15 C -0.300695 APT charges: 1 1 C 0.605015 2 C 0.017817 3 H -0.008290 4 H -0.008290 5 H 0.001567 6 C 0.017718 7 H -0.007929 8 H 0.001628 9 H -0.007308 10 C 0.017718 11 H -0.007930 12 H -0.007308 13 H 0.001628 14 N -0.629523 15 C 0.013487 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.605015 2 C 0.002804 6 C 0.004108 10 C 0.004109 14 N -0.629523 15 C 0.013487 Electronic spatial extent (au): = 583.7765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2476 Y= 0.0000 Z= 0.0007 Tot= 5.2476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2529 YY= -37.2263 ZZ= -37.2316 XY= 0.0000 XZ= -0.0039 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6826 YY= 4.3440 ZZ= 4.3387 XY= 0.0000 XZ= -0.0039 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.4932 YYY= 0.0000 ZZZ= -0.9486 XYY= -3.3947 XXY= 0.0000 XXZ= -0.0061 XZZ= -3.3912 YZZ= -0.0000 YYZ= 0.9498 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -523.4021 YYYY= -217.5166 ZZZZ= -217.5160 XXXY= 0.0000 XXXZ= -0.0387 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.7270 ZZZY= 0.0000 XXYY= -108.0267 XXZZ= -108.0368 YYZZ= -72.5109 XXYZ= 0.0000 YYXZ= 0.7192 ZZXY= 0.0000 N-N= 2.306102936144D+02 E-N=-1.042289048927D+03 KE= 2.495967880776D+02 Exact polarizability: 97.562 0.000 78.030 -0.004 -0.000 77.994 Approx polarizability: 108.674 0.000 82.840 0.004 -0.000 82.838 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -16.6860 -13.3838 -0.0005 -0.0005 -0.0005 16.7747 Low frequencies --- 173.0842 174.4508 216.2775 Diagonal vibrational polarizability: 4.0122134 5.3824563 5.3248543 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 -- 173.0767 174.4453 216.2710 Red. masses -- 4.4932 4.4887 1.0123 Frc consts -- 0.0793 0.0805 0.0279 IR Inten -- 4.3748 4.3865 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 -0.00 -0.00 0.00 -0.10 -0.00 0.00 -0.00 2 6 0.00 -0.05 -0.00 0.24 0.00 -0.02 0.00 0.01 0.00 3 1 -0.17 -0.13 -0.02 0.35 0.00 -0.09 -0.25 -0.14 -0.07 4 1 0.17 -0.13 0.02 0.35 -0.00 -0.09 0.25 -0.14 0.07 5 1 0.00 0.16 0.00 0.25 -0.00 0.19 0.00 0.32 -0.00 6 6 0.21 -0.03 -0.01 -0.12 -0.01 -0.04 0.00 -0.00 -0.01 7 1 0.23 -0.10 -0.00 -0.31 -0.03 -0.11 0.29 0.15 0.09 8 1 0.21 0.17 -0.03 -0.12 -0.01 0.16 0.00 -0.18 -0.32 9 1 0.37 -0.09 -0.01 -0.03 0.00 -0.13 -0.29 0.01 0.17 10 6 -0.21 -0.03 0.01 -0.12 0.01 -0.04 -0.00 -0.00 0.01 11 1 -0.23 -0.10 0.00 -0.31 0.03 -0.11 -0.29 0.15 -0.09 12 1 -0.37 -0.09 0.01 -0.03 -0.00 -0.13 0.29 0.01 -0.17 13 1 -0.21 0.17 0.03 -0.12 0.01 0.16 -0.00 -0.18 0.32 14 7 -0.00 -0.18 -0.00 -0.00 0.00 -0.18 -0.00 0.00 -0.00 15 6 -0.00 0.42 0.00 -0.00 -0.00 0.42 -0.00 -0.00 0.00 4 5 6 A A A Frequencies -- 273.8590 274.1893 355.3081 Red. masses -- 1.0517 1.0519 2.3938 Frc consts -- 0.0465 0.0466 0.1781 IR Inten -- 0.0815 0.0858 0.0503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.08 2 6 -0.05 0.00 -0.01 0.00 0.01 0.00 0.06 -0.00 0.11 3 1 -0.07 0.00 0.00 -0.40 -0.23 -0.12 0.12 0.00 0.08 4 1 -0.07 -0.00 0.00 0.40 -0.23 0.12 0.12 -0.00 0.08 5 1 -0.05 0.00 -0.05 0.00 0.50 0.00 0.07 -0.00 0.22 6 6 0.02 0.01 -0.00 -0.04 -0.01 0.01 -0.04 -0.14 -0.13 7 1 -0.30 -0.18 -0.11 -0.24 -0.09 -0.06 -0.05 -0.40 -0.13 8 1 0.02 0.24 0.34 -0.04 0.07 0.22 -0.04 -0.23 -0.14 9 1 0.37 -0.01 -0.21 0.12 -0.00 -0.11 -0.09 0.01 -0.37 10 6 0.02 -0.01 -0.00 0.04 -0.01 -0.01 -0.04 0.14 -0.13 11 1 -0.30 0.18 -0.11 0.24 -0.09 0.06 -0.05 0.40 -0.13 12 1 0.37 0.01 -0.21 -0.12 -0.00 0.11 -0.09 -0.01 -0.37 13 1 0.02 -0.24 0.34 0.04 0.07 -0.22 -0.04 0.23 -0.14 14 7 -0.00 0.00 0.02 0.00 0.02 -0.00 0.00 0.00 0.15 15 6 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.04 7 8 9 A A A Frequencies -- 356.3011 397.3299 516.7391 Red. masses -- 2.3987 2.5657 4.0508 Frc consts -- 0.1794 0.2387 0.6373 IR Inten -- 0.0300 1.6559 4.2550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.12 -0.00 -0.00 0.00 -0.00 -0.15 2 6 0.00 0.21 0.00 -0.12 -0.00 -0.09 0.14 0.00 -0.18 3 1 -0.02 0.36 0.27 -0.27 -0.01 0.01 0.29 0.01 -0.27 4 1 0.02 0.36 -0.27 -0.27 0.01 0.01 0.29 -0.01 -0.27 5 1 0.00 0.26 0.00 -0.12 -0.00 -0.37 0.15 0.00 0.09 6 6 -0.06 -0.03 0.14 -0.11 -0.07 0.05 -0.07 0.10 -0.01 7 1 -0.12 0.15 0.12 -0.27 0.01 -0.01 -0.21 0.32 -0.06 8 1 -0.06 -0.11 0.21 -0.12 -0.31 0.19 -0.08 0.03 0.14 9 1 -0.10 -0.09 0.26 -0.25 0.01 0.01 -0.08 0.03 0.12 10 6 0.06 -0.03 -0.14 -0.11 0.07 0.05 -0.07 -0.10 -0.01 11 1 0.12 0.15 -0.12 -0.27 -0.01 -0.01 -0.21 -0.32 -0.06 12 1 0.10 -0.09 -0.26 -0.25 -0.01 0.01 -0.08 -0.03 0.12 13 1 0.06 -0.11 -0.21 -0.12 0.31 0.19 -0.08 -0.03 0.14 14 7 0.00 -0.15 0.00 0.17 -0.00 -0.00 0.00 0.00 0.37 15 6 0.00 0.05 -0.00 0.18 0.00 0.00 0.00 -0.00 -0.07 10 11 12 A A A Frequencies -- 516.8070 689.4107 849.7400 Red. masses -- 4.0544 4.2024 2.6075 Frc consts -- 0.6380 1.1768 1.1093 IR Inten -- 4.3418 11.0638 8.8078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.15 0.00 -0.16 0.00 0.00 0.25 -0.00 -0.00 2 6 -0.00 0.04 0.00 -0.09 0.00 0.22 0.02 0.00 0.14 3 1 -0.07 0.13 0.20 -0.00 0.01 0.18 -0.20 -0.01 0.27 4 1 0.07 0.13 -0.20 -0.00 -0.01 0.18 -0.20 0.01 0.27 5 1 -0.00 0.16 -0.00 -0.09 0.00 0.41 0.01 -0.00 -0.24 6 6 0.12 -0.13 0.10 -0.09 0.19 -0.11 0.02 0.12 -0.07 7 1 0.22 -0.08 0.13 -0.00 0.15 -0.08 -0.20 0.23 -0.15 8 1 0.13 0.11 0.03 -0.09 0.36 -0.21 0.01 -0.22 0.13 9 1 0.29 -0.26 0.22 -0.00 0.15 -0.09 -0.20 0.24 -0.12 10 6 -0.12 -0.13 -0.10 -0.09 -0.19 -0.11 0.02 -0.12 -0.07 11 1 -0.22 -0.08 -0.13 -0.00 -0.15 -0.08 -0.20 -0.23 -0.15 12 1 -0.29 -0.26 -0.22 -0.00 -0.15 -0.09 -0.20 -0.24 -0.12 13 1 -0.13 0.11 -0.03 -0.09 -0.36 -0.21 0.01 0.22 0.13 14 7 0.00 0.37 -0.00 0.19 -0.00 -0.00 -0.08 0.00 -0.00 15 6 0.00 -0.07 0.00 0.23 0.00 0.00 -0.12 -0.00 0.00 13 14 15 A A A Frequencies -- 933.0573 933.4816 980.9595 Red. masses -- 1.7558 1.7535 1.2007 Frc consts -- 0.9006 0.9003 0.6807 IR Inten -- 0.2217 0.2037 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.15 -0.00 0.15 -0.00 -0.00 0.00 -0.00 2 6 -0.11 -0.00 0.11 -0.00 0.08 0.00 0.00 0.08 -0.00 3 1 0.14 0.03 -0.00 0.08 -0.09 -0.35 0.08 -0.11 -0.36 4 1 0.14 -0.03 -0.00 -0.08 -0.09 0.35 -0.08 -0.11 0.36 5 1 -0.10 0.00 0.53 -0.00 -0.13 0.00 -0.00 -0.16 0.00 6 6 0.06 -0.08 -0.03 0.10 -0.06 0.08 0.00 -0.04 -0.07 7 1 -0.14 0.30 -0.09 -0.08 -0.19 0.02 -0.08 0.37 -0.09 8 1 0.05 -0.17 0.23 0.09 -0.43 0.17 0.00 0.08 0.14 9 1 0.01 -0.21 0.24 -0.16 0.14 -0.11 0.07 -0.26 0.28 10 6 0.06 0.08 -0.03 -0.10 -0.06 -0.08 -0.00 -0.04 0.07 11 1 -0.14 -0.30 -0.09 0.08 -0.19 -0.02 0.08 0.37 0.09 12 1 0.01 0.21 0.24 0.16 0.14 0.11 -0.07 -0.26 -0.28 13 1 0.05 0.17 0.23 -0.09 -0.43 -0.17 -0.00 0.08 -0.14 14 7 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 17 18 A A A Frequencies -- 1061.2101 1061.2985 1222.7404 Red. masses -- 1.3918 1.3943 2.2086 Frc consts -- 0.9235 0.9253 1.9455 IR Inten -- 1.5859 1.6272 83.0781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.06 -0.00 0.06 0.00 0.27 -0.00 0.00 2 6 -0.10 -0.00 -0.07 -0.00 0.07 -0.00 -0.11 0.00 -0.02 3 1 0.26 0.05 -0.23 0.06 -0.06 -0.27 0.24 0.09 -0.08 4 1 0.26 -0.05 -0.23 -0.06 -0.07 0.27 0.24 -0.09 -0.08 5 1 -0.08 0.00 0.47 -0.00 -0.10 0.00 -0.09 0.00 0.38 6 6 0.05 0.06 0.04 -0.08 -0.04 0.06 -0.11 -0.01 0.01 7 1 -0.08 -0.14 -0.01 0.26 -0.28 0.18 0.24 -0.02 0.12 8 1 0.04 -0.25 0.04 -0.07 0.33 -0.25 -0.09 0.33 -0.19 9 1 -0.18 0.28 -0.20 0.20 -0.09 -0.03 0.24 -0.12 -0.04 10 6 0.05 -0.06 0.04 0.08 -0.04 -0.06 -0.11 0.01 0.01 11 1 -0.08 0.14 -0.01 -0.26 -0.28 -0.18 0.24 0.02 0.12 12 1 -0.18 -0.28 -0.20 -0.20 -0.09 0.03 0.24 0.12 -0.04 13 1 0.04 0.25 0.04 0.07 0.33 0.25 -0.09 -0.33 -0.19 14 7 0.00 0.00 -0.03 0.00 -0.03 -0.00 -0.01 0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.00 0.00 19 20 21 A A A Frequencies -- 1247.3697 1248.0184 1403.8044 Red. masses -- 2.7695 2.7518 1.2170 Frc consts -- 2.5388 2.5252 1.4130 IR Inten -- 22.9001 22.8666 11.4398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.34 0.00 0.34 -0.00 0.00 0.00 0.01 2 6 -0.00 -0.00 -0.09 -0.00 -0.14 0.00 0.04 -0.00 -0.10 3 1 0.12 0.02 -0.14 -0.01 0.12 0.42 -0.23 0.15 0.35 4 1 0.12 -0.02 -0.14 0.01 0.12 -0.42 -0.23 -0.15 0.35 5 1 0.01 0.00 -0.01 -0.00 0.33 0.00 0.04 0.00 0.47 6 6 0.00 -0.02 -0.13 -0.00 -0.10 -0.02 -0.02 0.05 -0.03 7 1 -0.07 0.42 -0.13 0.10 0.11 0.03 0.14 -0.20 0.03 8 1 -0.00 0.15 0.25 0.01 0.08 0.15 -0.02 -0.20 0.15 9 1 -0.06 -0.19 0.24 0.11 -0.27 0.20 0.11 -0.12 0.17 10 6 0.00 0.02 -0.13 0.00 -0.10 0.02 -0.02 -0.05 -0.03 11 1 -0.07 -0.42 -0.13 -0.10 0.11 -0.03 0.14 0.20 0.03 12 1 -0.06 0.19 0.24 -0.11 -0.27 -0.20 0.11 0.12 0.17 13 1 -0.00 -0.15 0.25 -0.01 0.08 -0.15 -0.02 0.20 0.15 14 7 0.00 -0.00 -0.03 -0.00 -0.03 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1403.8588 1431.9237 1471.9053 Red. masses -- 1.2165 1.2153 1.0453 Frc consts -- 1.4125 1.4682 1.3342 IR Inten -- 11.6321 1.8305 0.0228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.03 -0.00 -0.08 -0.00 -0.03 0.00 3 1 0.02 0.00 -0.00 -0.19 0.10 0.25 0.25 0.03 -0.09 4 1 -0.02 0.00 0.00 -0.19 -0.10 0.25 -0.25 0.03 0.09 5 1 -0.00 0.04 -0.00 0.03 0.00 0.37 0.00 0.40 -0.00 6 6 0.03 -0.08 0.04 0.03 -0.06 0.04 0.00 0.02 0.03 7 1 -0.20 0.34 -0.04 -0.17 0.25 -0.04 -0.28 0.05 -0.08 8 1 0.03 0.37 -0.20 0.03 0.30 -0.17 0.00 -0.21 -0.37 9 1 -0.21 0.21 -0.27 -0.18 0.16 -0.20 0.26 -0.10 0.03 10 6 -0.03 -0.08 -0.04 0.03 0.06 0.04 -0.00 0.02 -0.03 11 1 0.20 0.34 0.04 -0.17 -0.25 -0.04 0.28 0.05 0.08 12 1 0.21 0.21 0.27 -0.18 -0.16 -0.20 -0.26 -0.10 -0.03 13 1 -0.03 0.37 0.20 0.03 -0.30 -0.17 -0.00 -0.21 0.37 14 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1480.5591 1480.5911 1492.4747 Red. masses -- 1.0431 1.0430 1.0531 Frc consts -- 1.3471 1.3471 1.3821 IR Inten -- 0.0492 0.0545 12.4388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 2 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.02 0.02 0.00 -0.01 3 1 -0.12 -0.01 0.05 0.30 0.30 0.27 -0.11 -0.09 -0.08 4 1 0.12 -0.01 -0.05 0.30 -0.30 0.27 -0.11 0.09 -0.08 5 1 -0.00 -0.19 -0.00 -0.03 0.00 -0.26 0.01 -0.00 0.11 6 6 -0.03 -0.01 0.02 0.02 0.01 0.01 -0.01 0.02 0.02 7 1 0.19 0.35 0.09 -0.27 -0.16 -0.10 -0.24 0.18 -0.07 8 1 -0.03 -0.26 0.02 0.02 0.03 -0.22 -0.01 -0.29 -0.36 9 1 0.34 0.04 -0.33 -0.05 -0.09 0.21 0.37 -0.11 -0.04 10 6 0.03 -0.01 -0.02 0.02 -0.01 0.01 -0.01 -0.02 0.02 11 1 -0.19 0.35 -0.09 -0.27 0.16 -0.10 -0.24 -0.18 -0.07 12 1 -0.34 0.04 0.33 -0.05 0.09 0.21 0.37 0.11 -0.04 13 1 0.03 -0.26 -0.02 0.02 -0.03 -0.22 -0.01 0.29 -0.36 14 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1492.6204 1510.5268 2214.2483 Red. masses -- 1.0530 1.0550 12.9338 Frc consts -- 1.3823 1.4183 37.3620 IR Inten -- 12.3107 15.4761 158.2967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.00 0.05 -0.00 0.00 -0.06 0.00 -0.00 2 6 0.00 -0.04 -0.00 0.02 -0.00 0.02 -0.01 0.00 0.01 3 1 0.36 0.04 -0.15 -0.22 -0.23 -0.22 0.01 0.00 -0.01 4 1 -0.36 0.04 0.15 -0.22 0.23 -0.22 0.01 -0.00 -0.01 5 1 0.00 0.55 -0.00 0.02 0.00 0.23 -0.01 0.00 0.01 6 6 -0.01 -0.00 -0.02 0.02 0.01 -0.01 -0.01 0.00 -0.00 7 1 0.27 0.06 0.09 -0.22 -0.29 -0.09 0.01 -0.01 0.01 8 1 -0.01 0.03 0.27 0.02 0.18 -0.13 -0.01 0.01 -0.01 9 1 -0.07 0.09 -0.14 -0.19 -0.08 0.30 0.01 -0.01 0.00 10 6 0.01 -0.00 0.02 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 11 1 -0.27 0.06 -0.09 -0.22 0.29 -0.09 0.01 0.01 0.01 12 1 0.07 0.09 0.14 -0.19 0.08 0.30 0.01 0.01 0.00 13 1 0.01 0.03 -0.27 0.02 -0.18 -0.13 -0.01 -0.01 -0.01 14 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.69 0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.72 -0.00 -0.00 31 32 33 A A A Frequencies -- 3037.0337 3038.6487 3044.5611 Red. masses -- 1.0336 1.0335 1.0347 Frc consts -- 5.6167 5.6223 5.6510 IR Inten -- 27.3251 28.2781 8.4980 Atom AN X Y Z X Y Z X Y Z 1 6 -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 0.00 0.04 -0.01 0.00 0.03 3 1 -0.00 0.00 -0.00 -0.16 0.38 -0.21 -0.12 0.29 -0.17 4 1 0.00 0.00 0.00 -0.16 -0.38 -0.21 -0.12 -0.29 -0.17 5 1 -0.00 -0.00 0.00 0.45 -0.00 -0.00 0.35 -0.00 -0.00 6 6 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 0.02 -0.01 7 1 -0.14 0.00 0.39 0.09 -0.00 -0.24 -0.11 0.00 0.31 8 1 0.41 -0.00 0.00 -0.24 0.00 -0.00 0.31 -0.00 0.00 9 1 -0.14 -0.33 -0.19 0.09 0.21 0.12 -0.11 -0.27 -0.16 10 6 0.01 0.03 0.02 0.01 0.02 0.01 -0.01 -0.02 -0.01 11 1 0.14 0.00 -0.39 0.09 0.00 -0.24 -0.11 -0.00 0.31 12 1 0.14 -0.33 0.19 0.09 -0.21 0.12 -0.11 0.27 -0.16 13 1 -0.41 -0.00 -0.00 -0.24 -0.00 -0.00 0.31 0.00 0.00 14 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3108.7060 3109.6360 3110.4269 Red. masses -- 1.1038 1.1042 1.1036 Frc consts -- 6.2850 6.2911 6.2907 IR Inten -- 0.0363 1.5231 3.7721 Atom AN X Y Z X Y Z X Y Z 1 6 -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 0.00 0.05 0.00 -0.06 0.00 -0.02 3 1 0.01 -0.02 0.01 0.12 -0.29 0.17 0.08 -0.22 0.12 4 1 -0.01 -0.02 -0.01 -0.12 -0.29 -0.17 0.08 0.22 0.12 5 1 -0.00 0.00 0.00 -0.00 0.01 0.00 0.53 -0.00 -0.01 6 6 -0.05 0.00 0.04 -0.03 -0.03 -0.04 0.03 0.03 0.03 7 1 0.16 -0.00 -0.48 -0.09 -0.01 0.22 0.06 0.01 -0.15 8 1 0.49 -0.01 0.01 0.26 -0.01 -0.00 -0.28 0.01 0.00 9 1 -0.02 -0.02 -0.01 0.17 0.41 0.23 -0.14 -0.35 -0.20 10 6 0.05 0.00 -0.04 0.03 -0.03 0.04 0.03 -0.03 0.03 11 1 -0.16 -0.00 0.48 0.09 -0.01 -0.22 0.06 -0.01 -0.15 12 1 0.02 -0.02 0.01 -0.17 0.41 -0.23 -0.14 0.35 -0.20 13 1 -0.49 -0.01 -0.01 -0.26 -0.01 0.00 -0.28 -0.01 0.00 14 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3112.8800 3112.9289 3116.1767 Red. masses -- 1.1034 1.1036 1.1025 Frc consts -- 6.2997 6.3008 6.3077 IR Inten -- 49.0940 51.9851 64.7529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 -0.04 -0.00 -0.01 0.00 -0.08 0.00 -0.05 0.00 -0.02 3 1 0.06 -0.16 0.09 -0.21 0.49 -0.29 0.07 -0.20 0.11 4 1 0.06 0.16 0.09 0.21 0.49 0.29 0.07 0.20 0.11 5 1 0.39 -0.00 -0.01 -0.00 -0.02 0.00 0.49 -0.00 -0.01 6 6 0.02 -0.02 -0.05 -0.02 -0.02 -0.02 -0.05 -0.01 0.01 7 1 -0.17 -0.00 0.47 -0.04 -0.00 0.10 0.07 -0.00 -0.22 8 1 -0.19 -0.00 -0.01 0.17 -0.01 -0.00 0.47 -0.01 0.01 9 1 0.11 0.25 0.14 0.10 0.24 0.13 0.06 0.18 0.11 10 6 0.02 0.02 -0.05 0.02 -0.02 0.02 -0.05 0.01 0.01 11 1 -0.17 0.00 0.47 0.04 -0.00 -0.10 0.07 0.00 -0.22 12 1 0.11 -0.25 0.14 -0.10 0.24 -0.13 0.06 -0.18 0.11 13 1 -0.19 0.00 -0.01 -0.17 -0.01 0.00 0.47 0.01 0.01 14 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - 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 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 6 and mass 12.00000 Molecular mass: 83.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 400.391022 617.158139 617.185748 X 1.000000 0.000000 -0.000068 Y -0.000000 1.000000 0.000000 Z 0.000068 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21632 0.14034 0.14034 Rotational constants (GHZ): 4.50745 2.92428 2.92415 Zero-point vibrational energy 338872.9 (Joules/Mol) 80.99256 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 249.02 250.99 311.17 394.02 394.50 (Kelvin) 511.21 512.64 571.67 743.47 743.57 991.91 1222.59 1342.46 1343.07 1411.38 1526.84 1526.97 1759.25 1794.69 1795.62 2019.76 2019.84 2060.22 2117.74 2130.19 2130.24 2147.34 2147.55 2173.31 3185.81 4369.61 4371.94 4380.44 4472.73 4474.07 4475.21 4478.74 4478.81 4483.48 Zero-point correction= 0.129070 (Hartree/Particle) Thermal correction to Energy= 0.136468 Thermal correction to Enthalpy= 0.137412 Thermal correction to Gibbs Free Energy= 0.098778 Sum of electronic and zero-point Energies= -250.622380 Sum of electronic and thermal Energies= -250.614982 Sum of electronic and thermal Enthalpies= -250.614038 Sum of electronic and thermal Free Energies= -250.652672 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.635 26.682 81.311 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.165 Rotational 0.889 2.981 26.525 Vibrational 83.857 20.720 15.621 Vibration 1 0.627 1.876 2.402 Vibration 2 0.627 1.874 2.387 Vibration 3 0.645 1.816 1.990 Vibration 4 0.676 1.722 1.572 Vibration 5 0.677 1.721 1.570 Vibration 6 0.731 1.564 1.143 Vibration 7 0.732 1.562 1.138 Vibration 8 0.764 1.476 0.973 Vibration 9 0.872 1.213 0.618 Vibration 10 0.872 1.213 0.617 Q Log10(Q) Ln(Q) Total Bot 0.367461D-45 -45.434789 -104.617468 Total V=0 0.857386D+14 13.933176 32.082324 Vib (Bot) 0.883221D-58 -58.053931 -133.674115 Vib (Bot) 1 0.116319D+01 0.065652 0.151170 Vib (Bot) 2 0.115354D+01 0.062033 0.142837 Vib (Bot) 3 0.916028D+00 -0.038091 -0.087708 Vib (Bot) 4 0.704300D+00 -0.152242 -0.350551 Vib (Bot) 5 0.703332D+00 -0.152840 -0.351927 Vib (Bot) 6 0.517468D+00 -0.286117 -0.658808 Vib (Bot) 7 0.515688D+00 -0.287613 -0.662253 Vib (Bot) 8 0.449460D+00 -0.347309 -0.799709 Vib (Bot) 9 0.313303D+00 -0.504036 -1.160586 Vib (Bot) 10 0.313242D+00 -0.504120 -1.160779 Vib (V=0) 0.206079D+02 1.314035 3.025677 Vib (V=0) 1 0.176610D+01 0.247016 0.568776 Vib (V=0) 2 0.175724D+01 0.244832 0.563746 Vib (V=0) 3 0.154360D+01 0.188536 0.434120 Vib (V=0) 4 0.136374D+01 0.134730 0.310227 Vib (V=0) 5 0.136295D+01 0.134479 0.309648 Vib (V=0) 6 0.121956D+01 0.086205 0.198494 Vib (V=0) 7 0.121829D+01 0.085749 0.197445 Vib (V=0) 8 0.117232D+01 0.069046 0.158985 Vib (V=0) 9 0.109005D+01 0.037446 0.086223 Vib (V=0) 10 0.109002D+01 0.037433 0.086194 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.297610D+08 7.473648 17.208710 Rotational 0.139796D+06 5.145494 11.847938 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010328 0.000018080 0.000000888 2 6 -0.000012124 -0.000021396 0.000009470 3 1 0.000000898 0.000005385 -0.000005358 4 1 0.000004159 0.000003537 -0.000005360 5 1 0.000001298 0.000002287 -0.000005023 6 6 -0.000012672 -0.000024511 0.000005448 7 1 0.000005980 0.000004049 0.000001053 8 1 -0.000004918 0.000001404 -0.000000189 9 1 0.000007404 0.000001783 0.000002308 10 6 -0.000014539 -0.000023478 0.000005466 11 1 0.000000401 0.000007213 0.000001055 12 1 -0.000002270 0.000007266 0.000002307 13 1 0.000003737 -0.000003505 -0.000000188 14 7 0.000013918 0.000024867 -0.000010718 15 6 -0.000001599 -0.000002981 -0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024867 RMS 0.000009530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027547 RMS 0.000005697 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 --- 0.00221 0.00342 0.00343 0.02867 0.04090 Eigenvalues --- 0.04341 0.04413 0.04420 0.04488 0.04520 Eigenvalues --- 0.04615 0.04622 0.06571 0.06583 0.12192 Eigenvalues --- 0.12193 0.12706 0.12873 0.12924 0.14366 Eigenvalues --- 0.14914 0.14957 0.15186 0.19143 0.19173 Eigenvalues --- 0.25196 0.27460 0.27476 0.32712 0.33469 Eigenvalues --- 0.33570 0.33610 0.33704 0.33706 0.33782 Eigenvalues --- 0.34392 0.34434 0.34594 1.13326 Angle between quadratic step and forces= 53.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90069 -0.00001 0.00000 -0.00001 -0.00001 2.90068 R2 2.90075 0.00000 0.00000 0.00001 0.00001 2.90076 R3 2.90075 0.00000 0.00000 0.00001 0.00001 2.90076 R4 2.74808 0.00003 0.00000 0.00006 0.00006 2.74815 R5 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R6 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R7 2.06157 -0.00000 0.00000 -0.00002 -0.00002 2.06155 R8 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R9 2.06156 0.00000 0.00000 -0.00001 -0.00001 2.06156 R10 2.06138 -0.00000 0.00000 0.00000 0.00000 2.06138 R11 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R12 2.06138 -0.00000 0.00000 0.00000 0.00000 2.06138 R13 2.06156 0.00000 0.00000 -0.00001 -0.00001 2.06156 R14 2.19761 -0.00000 0.00000 -0.00000 -0.00000 2.19760 A1 1.93819 -0.00000 0.00000 -0.00004 -0.00004 1.93815 A2 1.93819 -0.00000 0.00000 -0.00004 -0.00004 1.93815 A3 1.88241 0.00000 0.00000 0.00007 0.00007 1.88249 A4 1.93830 0.00000 0.00000 -0.00002 -0.00002 1.93829 A5 1.88203 0.00000 0.00000 0.00002 0.00002 1.88205 A6 1.88203 0.00000 0.00000 0.00002 0.00002 1.88205 A7 1.93441 -0.00001 0.00000 -0.00004 -0.00004 1.93437 A8 1.93441 -0.00001 0.00000 -0.00004 -0.00004 1.93437 A9 1.90577 -0.00000 0.00000 -0.00002 -0.00002 1.90575 A10 1.89870 0.00000 0.00000 -0.00003 -0.00003 1.89867 A11 1.89486 0.00001 0.00000 0.00007 0.00007 1.89492 A12 1.89486 0.00001 0.00000 0.00007 0.00007 1.89492 A13 1.93433 -0.00001 0.00000 -0.00006 -0.00006 1.93428 A14 1.90602 0.00001 0.00000 0.00008 0.00008 1.90610 A15 1.93444 -0.00001 0.00000 -0.00009 -0.00009 1.93435 A16 1.89481 0.00000 0.00000 0.00006 0.00006 1.89487 A17 1.89868 0.00001 0.00000 -0.00001 -0.00001 1.89866 A18 1.89472 0.00000 0.00000 0.00002 0.00002 1.89474 A19 1.93433 -0.00001 0.00000 -0.00006 -0.00006 1.93428 A20 1.93444 -0.00001 0.00000 -0.00009 -0.00009 1.93435 A21 1.90602 0.00001 0.00000 0.00008 0.00008 1.90610 A22 1.89868 0.00001 0.00000 -0.00001 -0.00001 1.89866 A23 1.89481 0.00000 0.00000 0.00006 0.00006 1.89487 A24 1.89472 0.00000 0.00000 0.00002 0.00002 1.89474 A25 3.14162 0.00000 0.00000 0.00006 0.00006 3.14168 A26 3.14158 -0.00000 0.00000 -0.00004 -0.00004 3.14155 D1 -3.11364 -0.00000 0.00000 0.00000 0.00000 -3.11364 D2 -1.00360 -0.00000 0.00000 -0.00009 -0.00009 -1.00368 D3 1.08297 -0.00000 0.00000 -0.00004 -0.00004 1.08293 D4 1.00360 0.00000 0.00000 0.00009 0.00009 1.00368 D5 3.11364 0.00000 0.00000 -0.00000 -0.00000 3.11364 D6 -1.08297 0.00000 0.00000 0.00004 0.00004 -1.08293 D7 -1.05502 0.00000 0.00000 0.00004 0.00004 -1.05498 D8 1.05502 -0.00000 0.00000 -0.00004 -0.00004 1.05498 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.11461 -0.00000 0.00000 -0.00010 -0.00010 3.11451 D11 -1.08196 0.00000 0.00000 -0.00001 -0.00001 -1.08196 D12 1.00461 0.00001 0.00000 0.00002 0.00002 1.00463 D13 -1.00269 -0.00001 0.00000 -0.00020 -0.00020 -1.00289 D14 1.08393 -0.00000 0.00000 -0.00011 -0.00011 1.08382 D15 -3.11269 -0.00000 0.00000 -0.00008 -0.00008 -3.11277 D16 1.05576 -0.00000 0.00000 -0.00017 -0.00017 1.05558 D17 -3.14081 0.00000 0.00000 -0.00008 -0.00008 -3.14089 D18 -1.05424 0.00000 0.00000 -0.00005 -0.00005 -1.05429 D19 -3.11461 0.00000 0.00000 0.00010 0.00010 -3.11451 D20 -1.00461 -0.00001 0.00000 -0.00002 -0.00002 -1.00463 D21 1.08196 -0.00000 0.00000 0.00001 0.00001 1.08196 D22 1.00269 0.00001 0.00000 0.00020 0.00020 1.00289 D23 3.11269 0.00000 0.00000 0.00008 0.00008 3.11277 D24 -1.08393 0.00000 0.00000 0.00010 0.00010 -1.08382 D25 -1.05576 0.00000 0.00000 0.00017 0.00017 -1.05558 D26 1.05424 -0.00000 0.00000 0.00005 0.00005 1.05429 D27 3.14081 -0.00000 0.00000 0.00008 0.00008 3.14089 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-7.810624D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.535 -DE/DX = 0.0 ! ! R2 R(1,6) 1.535 -DE/DX = 0.0 ! ! R3 R(1,10) 1.535 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4542 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0909 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0909 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0908 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0909 -DE/DX = 0.0 ! ! R14 R(14,15) 1.1629 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.0501 -DE/DX = 0.0 ! ! A2 A(2,1,10) 111.0501 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.8544 -DE/DX = 0.0 ! ! A4 A(6,1,10) 111.0567 -DE/DX = 0.0 ! ! A5 A(6,1,14) 107.8323 -DE/DX = 0.0 ! ! A6 A(10,1,14) 107.8323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8333 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.8333 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.1928 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.7873 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5674 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.5674 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.8292 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.2066 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.8354 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.5646 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.7861 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.5593 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.8292 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.8354 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.2066 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.7861 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.5646 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.5593 -DE/DX = 0.0 ! ! A25 L(1,14,15,3,-1) 180.0016 -DE/DX = 0.0 ! ! A26 L(1,14,15,3,-2) 179.9994 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.3985 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -57.5018 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 62.0498 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 57.5018 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 178.3985 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -62.0498 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.4484 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.4484 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -180.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 178.454 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -61.9916 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 57.5601 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -57.45 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 62.1044 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -178.344 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.4905 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9551 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.4035 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -178.454 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -57.5601 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 61.9916 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 57.45 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 178.344 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -62.1044 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.4905 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.4035 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9551 -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 0.206456D+01 0.524758D+01 0.175040D+02 x -0.968823D+00 -0.246250D+01 -0.821402D+01 y -0.170937D+01 -0.434479D+01 -0.144927D+02 z 0.633898D+00 0.161121D+01 0.537441D+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 0.845289D+02 0.125259D+02 0.139369D+02 aniso 0.195497D+02 0.289697D+01 0.322331D+01 xx 0.823304D+02 0.122001D+02 0.135745D+02 yx 0.758692D+01 0.112427D+01 0.125091D+01 yy 0.914167D+02 0.135466D+02 0.150726D+02 zx -0.281978D+01 -0.417848D+00 -0.464919D+00 zy -0.497519D+01 -0.737247D+00 -0.820297D+00 zz 0.798396D+02 0.118310D+02 0.131638D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00008880 0.00015529 0.00086959 6 1.36132292 2.40189075 0.89122384 1 3.30718522 2.43626105 0.21193371 1 0.39114309 4.08899086 0.21192951 1 1.38469474 2.44313273 2.95225190 6 -2.76137075 -0.02220717 0.88866810 1 -3.73619549 -1.70654905 0.20901584 1 -2.81119697 -0.02172841 2.94962977 1 -3.76397503 1.64525390 0.20774081 6 1.39957597 -2.38051352 0.88867408 1 0.45531156 -4.08217613 0.20902187 1 3.34524682 -2.38405100 0.20775103 1 1.42558001 -2.42301320 2.94963586 7 0.00058412 0.00102224 -2.74721385 6 0.00094135 0.00166437 -4.94481928 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.206456D+01 0.524758D+01 0.175040D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.206456D+01 0.524758D+01 0.175040D+02 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 0.845289D+02 0.125259D+02 0.139369D+02 aniso 0.195497D+02 0.289697D+01 0.322331D+01 xx 0.780216D+02 0.115616D+02 0.128640D+02 yx -0.154896D-01 -0.229532D-02 -0.255389D-02 yy 0.780031D+02 0.115589D+02 0.128610D+02 zx 0.555274D-03 0.822831D-04 0.915523D-04 zy 0.917691D-03 0.135988D-03 0.151307D-03 zz 0.975620D+02 0.144572D+02 0.160858D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C5H9N1\ESSELMAN\10-Jul- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C5H9N tert-butylisocyanide (MeOH) C3v\\0,1\C,-0.000201291 2,-0.0003558918,0.0002313777\C,-0.0001274529,-0.0002252876,1.535212218 \H,1.0193718125,-0.000045836,1.9231057722\H,-0.523730364,0.8745426359, 1.9231055866\H,-0.5081334025,-0.8965382909,1.893956752\C,-1.4322476459 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Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 22 minutes 0.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 10 19:57:57 2025.