Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/483252/Gau-21758.inp" -scrdir="/scratch/webmo-13362/483252/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21759. 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 29-Apr-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C3H9N ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.45479 B2 1.45479 B3 1.09571 B4 1.09571 B5 1.10936 B6 1.45479 B7 1.09571 B8 1.10936 B9 1.09571 B10 1.09571 B11 1.10936 B12 1.09571 A1 111.53785 A2 109.73468 A3 109.73468 A4 113.29695 A5 111.53785 A6 109.73468 A7 113.29695 A8 109.73468 A9 109.73468 A10 113.29695 A11 109.73468 D1 -176.57785 D2 -57.96683 D3 62.72766 D4 125.45533 D5 176.57785 D6 -62.72766 D7 57.96683 D8 176.57785 D9 -62.72766 D10 57.96683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4548 estimate D2E/DX2 ! ! R2 R(1,11) 1.0957 estimate D2E/DX2 ! ! R3 R(1,12) 1.1094 estimate D2E/DX2 ! ! R4 R(1,13) 1.0957 estimate D2E/DX2 ! ! R5 R(2,3) 1.4548 estimate D2E/DX2 ! ! R6 R(2,7) 1.4548 estimate D2E/DX2 ! ! R7 R(3,4) 1.0957 estimate D2E/DX2 ! ! R8 R(3,5) 1.0957 estimate D2E/DX2 ! ! R9 R(3,6) 1.1094 estimate D2E/DX2 ! ! R10 R(7,8) 1.0957 estimate D2E/DX2 ! ! R11 R(7,9) 1.1094 estimate D2E/DX2 ! ! R12 R(7,10) 1.0957 estimate D2E/DX2 ! ! A1 A(2,1,11) 109.7347 estimate D2E/DX2 ! ! A2 A(2,1,12) 113.2969 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.7347 estimate D2E/DX2 ! ! A4 A(11,1,12) 107.9242 estimate D2E/DX2 ! ! A5 A(11,1,13) 108.074 estimate D2E/DX2 ! ! A6 A(12,1,13) 107.9242 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.5379 estimate D2E/DX2 ! ! A8 A(1,2,7) 111.5379 estimate D2E/DX2 ! ! A9 A(3,2,7) 111.5379 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.7347 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.7347 estimate D2E/DX2 ! ! A12 A(2,3,6) 113.2969 estimate D2E/DX2 ! ! A13 A(4,3,5) 108.074 estimate D2E/DX2 ! ! A14 A(4,3,6) 107.9242 estimate D2E/DX2 ! ! A15 A(5,3,6) 107.9242 estimate D2E/DX2 ! ! A16 A(2,7,8) 109.7347 estimate D2E/DX2 ! ! A17 A(2,7,9) 113.2969 estimate D2E/DX2 ! ! A18 A(2,7,10) 109.7347 estimate D2E/DX2 ! ! A19 A(8,7,9) 107.9242 estimate D2E/DX2 ! ! A20 A(8,7,10) 108.074 estimate D2E/DX2 ! ! A21 A(9,7,10) 107.9242 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 176.5778 estimate D2E/DX2 ! ! D2 D(11,1,2,7) -57.9668 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -62.7277 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 62.7277 estimate D2E/DX2 ! ! D5 D(13,1,2,3) 57.9668 estimate D2E/DX2 ! ! D6 D(13,1,2,7) -176.5778 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -176.5778 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -57.9668 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 62.7277 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 57.9668 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 176.5778 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -62.7277 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 176.5778 estimate D2E/DX2 ! ! D14 D(1,2,7,9) -62.7277 estimate D2E/DX2 ! ! D15 D(1,2,7,10) 57.9668 estimate D2E/DX2 ! ! D16 D(3,2,7,8) -57.9668 estimate D2E/DX2 ! ! D17 D(3,2,7,9) 62.7277 estimate D2E/DX2 ! ! D18 D(3,2,7,10) -176.5778 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= 61 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 7 0 0.000000 0.000000 1.454790 3 6 0 1.353210 0.000000 1.988867 4 1 0 1.319407 -0.061564 3.082323 5 1 0 1.898186 -0.874322 1.615849 6 1 0 1.932722 0.905646 1.715653 7 6 0 -0.784954 1.102282 1.988867 8 1 0 -0.815494 1.039036 3.082323 9 1 0 -0.383401 2.099670 1.715653 10 1 0 -1.813271 1.039036 1.615849 11 1 0 -1.029515 -0.061564 -0.369983 12 1 0 0.466885 0.905646 -0.438747 13 1 0 0.547041 -0.874322 -0.369983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454790 0.000000 3 C 2.405570 1.454790 0.000000 4 H 3.353407 2.096065 1.095709 0.000000 5 H 2.641688 2.096065 1.095709 1.773726 0.000000 6 H 2.738444 2.150270 1.109358 1.783097 1.783097 7 C 2.405570 1.454790 2.405570 2.641688 3.353407 8 H 3.353407 2.096065 2.641688 2.401900 3.629813 9 H 2.738444 2.150270 2.738444 3.072177 3.749696 10 H 2.641688 2.096065 3.353407 3.629813 4.175626 11 H 1.095709 2.096065 3.353407 4.175626 3.629813 12 H 1.109358 2.150270 2.738444 3.749696 3.072177 13 H 1.095709 2.096065 2.641688 3.629813 2.401900 6 7 8 9 10 6 H 0.000000 7 C 2.738444 0.000000 8 H 3.072177 1.095709 0.000000 9 H 2.605786 1.109358 1.783097 0.000000 10 H 3.749696 1.095709 1.773726 1.783097 0.000000 11 H 3.749696 2.641688 3.629813 3.072177 2.401900 12 H 2.605786 2.738444 3.749696 2.605786 3.072177 13 H 3.072177 3.353407 4.175626 3.749696 3.629813 11 12 13 11 H 0.000000 12 H 1.783097 0.000000 13 H 1.773726 1.783097 0.000000 Stoichiometry C3H9N Framework group C3V[C3(N),3SGV(CH),X(H6)] Deg. of freedom 7 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 1.388857 -0.061058 2 7 0 0.000000 0.000000 0.371946 3 6 0 -1.202785 -0.694428 -0.061058 4 1 0 -1.200950 -1.717430 0.331426 5 1 0 -2.087813 -0.181338 0.331426 6 1 0 -1.302893 -0.752226 -1.164377 7 6 0 1.202785 -0.694428 -0.061058 8 1 0 1.200950 -1.717430 0.331426 9 1 0 1.302893 -0.752226 -1.164377 10 1 0 2.087813 -0.181338 0.331426 11 1 0 0.886863 1.898768 0.331426 12 1 0 0.000000 1.504451 -1.164377 13 1 0 -0.886863 1.898768 0.331426 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6808189 8.6808189 4.9141427 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2641254946 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 6.66D-03 NBF= 47 31 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 47 31 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=7137821. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -174.474402714 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.32067 -10.19734 -10.19734 -10.19733 -0.91318 Alpha occ. eigenvalues -- -0.69915 -0.69915 -0.58616 -0.46100 -0.46100 Alpha occ. eigenvalues -- -0.45863 -0.38822 -0.38822 -0.36529 -0.35621 Alpha occ. eigenvalues -- -0.35621 -0.20730 Alpha virt. eigenvalues -- 0.08417 0.14596 0.14596 0.15768 0.15768 Alpha virt. eigenvalues -- 0.16023 0.17155 0.19309 0.19309 0.22743 Alpha virt. eigenvalues -- 0.25736 0.25736 0.51672 0.51672 0.55880 Alpha virt. eigenvalues -- 0.56037 0.56037 0.58361 0.72192 0.72192 Alpha virt. eigenvalues -- 0.80716 0.82191 0.82191 0.83698 0.84324 Alpha virt. eigenvalues -- 0.89875 0.89875 0.90271 0.92507 0.97660 Alpha virt. eigenvalues -- 0.97660 0.99269 0.99269 1.04732 1.34529 Alpha virt. eigenvalues -- 1.44192 1.44192 1.45462 1.45462 1.76480 Alpha virt. eigenvalues -- 1.90733 1.90733 1.94397 2.01532 2.01532 Alpha virt. eigenvalues -- 2.11186 2.11186 2.15507 2.21285 2.22909 Alpha virt. eigenvalues -- 2.22909 2.26408 2.50729 2.61021 2.61021 Alpha virt. eigenvalues -- 2.77486 2.77486 4.01014 4.25829 4.25829 Alpha virt. eigenvalues -- 4.34498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.982878 0.337545 -0.062239 0.006253 -0.003396 -0.007581 2 N 0.337545 6.718976 0.337545 -0.037937 -0.037937 -0.051137 3 C -0.062239 0.337545 4.982878 0.379842 0.379842 0.346033 4 H 0.006253 -0.037937 0.379842 0.572655 -0.025080 -0.043409 5 H -0.003396 -0.037937 0.379842 -0.025080 0.572655 -0.043409 6 H -0.007581 -0.051137 0.346033 -0.043409 -0.043409 0.668197 7 C -0.062239 0.337545 -0.062239 -0.003396 0.006253 -0.007581 8 H 0.006253 -0.037937 -0.003396 0.005894 0.000107 -0.001666 9 H -0.007581 -0.051137 -0.007581 -0.001666 -0.000400 0.014236 10 H -0.003396 -0.037937 0.006253 0.000107 -0.000233 -0.000400 11 H 0.379842 -0.037937 0.006253 -0.000233 0.000107 -0.000400 12 H 0.346033 -0.051137 -0.007581 -0.000400 -0.001666 0.014236 13 H 0.379842 -0.037937 -0.003396 0.000107 0.005894 -0.001666 7 8 9 10 11 12 1 C -0.062239 0.006253 -0.007581 -0.003396 0.379842 0.346033 2 N 0.337545 -0.037937 -0.051137 -0.037937 -0.037937 -0.051137 3 C -0.062239 -0.003396 -0.007581 0.006253 0.006253 -0.007581 4 H -0.003396 0.005894 -0.001666 0.000107 -0.000233 -0.000400 5 H 0.006253 0.000107 -0.000400 -0.000233 0.000107 -0.001666 6 H -0.007581 -0.001666 0.014236 -0.000400 -0.000400 0.014236 7 C 4.982878 0.379842 0.346033 0.379842 -0.003396 -0.007581 8 H 0.379842 0.572655 -0.043409 -0.025080 0.000107 -0.000400 9 H 0.346033 -0.043409 0.668197 -0.043409 -0.001666 0.014236 10 H 0.379842 -0.025080 -0.043409 0.572655 0.005894 -0.001666 11 H -0.003396 0.000107 -0.001666 0.005894 0.572655 -0.043409 12 H -0.007581 -0.000400 0.014236 -0.001666 -0.043409 0.668197 13 H 0.006253 -0.000233 -0.000400 0.000107 -0.025080 -0.043409 13 1 C 0.379842 2 N -0.037937 3 C -0.003396 4 H 0.000107 5 H 0.005894 6 H -0.001666 7 C 0.006253 8 H -0.000233 9 H -0.000400 10 H 0.000107 11 H -0.025080 12 H -0.043409 13 H 0.572655 Mulliken charges: 1 1 C -0.292214 2 N -0.350583 3 C -0.292214 4 H 0.147263 5 H 0.147263 6 H 0.114550 7 C -0.292214 8 H 0.147263 9 H 0.114550 10 H 0.147263 11 H 0.147263 12 H 0.114550 13 H 0.147263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116861 2 N -0.350583 3 C 0.116861 7 C 0.116861 Electronic spatial extent (au): = 323.5139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5746 Tot= 0.5746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0444 YY= -26.0444 ZZ= -29.4188 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1248 YY= 1.1248 ZZ= -2.2496 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.7727 ZZZ= -0.7705 XYY= 0.0000 XXY= 0.7727 XXZ= 2.0804 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.0804 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.8643 YYYY= -188.8643 ZZZZ= -58.2654 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.7947 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -62.9548 XXZZ= -42.1225 YYZZ= -42.1225 XXYZ= 0.7947 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.382641254946D+02 E-N=-6.802658651653D+02 KE= 1.727409696348D+02 Symmetry A' KE= 1.289016942581D+02 Symmetry A" KE= 4.383927537676D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033990 0.000065932 0.000008126 2 7 -0.000005886 -0.000011417 0.000004005 3 6 0.000004920 0.000065932 -0.000034600 4 1 -0.000002293 -0.000010224 0.000014098 5 1 0.000002745 -0.000017298 0.000001333 6 1 -0.000015562 -0.000030768 0.000010911 7 6 0.000050853 0.000042253 -0.000034600 8 1 -0.000006998 -0.000007798 0.000014098 9 1 -0.000016036 -0.000030524 0.000010911 10 1 -0.000015683 -0.000007798 0.000001333 11 1 -0.000013956 -0.000010224 -0.000003043 12 1 -0.000015862 -0.000030768 0.000010470 13 1 -0.000000232 -0.000017298 -0.000003043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065932 RMS 0.000024105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035935 RMS 0.000011501 Search for a local minimum. Step number 1 out of a maximum of 61 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 --- 0.00967 0.00967 0.00967 0.02789 0.07149 Eigenvalues --- 0.07149 0.07149 0.07570 0.07570 0.07570 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17420 Eigenvalues --- 0.17420 0.32668 0.32668 0.32668 0.34161 Eigenvalues --- 0.34161 0.34161 0.34161 0.34161 0.34161 Eigenvalues --- 0.37624 0.37624 0.37624 RFO step: Lambda=-2.96580700D-08 EMin= 9.67010595D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006177 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74916 -0.00001 0.00000 -0.00003 -0.00003 2.74912 R2 2.07059 0.00001 0.00000 0.00004 0.00004 2.07063 R3 2.09638 -0.00004 0.00000 -0.00011 -0.00011 2.09627 R4 2.07059 0.00001 0.00000 0.00004 0.00004 2.07063 R5 2.74916 -0.00001 0.00000 -0.00003 -0.00003 2.74912 R6 2.74916 -0.00001 0.00000 -0.00003 -0.00003 2.74912 R7 2.07059 0.00001 0.00000 0.00004 0.00004 2.07063 R8 2.07059 0.00001 0.00000 0.00004 0.00004 2.07063 R9 2.09638 -0.00004 0.00000 -0.00011 -0.00011 2.09627 R10 2.07059 0.00001 0.00000 0.00004 0.00004 2.07063 R11 2.09638 -0.00004 0.00000 -0.00011 -0.00011 2.09627 R12 2.07059 0.00001 0.00000 0.00004 0.00004 2.07063 A1 1.91523 -0.00001 0.00000 -0.00005 -0.00005 1.91518 A2 1.97740 0.00001 0.00000 0.00010 0.00010 1.97750 A3 1.91523 -0.00001 0.00000 -0.00005 -0.00005 1.91518 A4 1.88363 0.00000 0.00000 0.00004 0.00004 1.88367 A5 1.88625 -0.00000 0.00000 -0.00009 -0.00009 1.88616 A6 1.88363 0.00000 0.00000 0.00004 0.00004 1.88367 A7 1.94670 0.00000 0.00000 0.00000 0.00000 1.94670 A8 1.94670 0.00000 0.00000 0.00000 0.00000 1.94670 A9 1.94670 0.00000 0.00000 0.00000 0.00000 1.94670 A10 1.91523 -0.00001 0.00000 -0.00005 -0.00005 1.91518 A11 1.91523 -0.00001 0.00000 -0.00005 -0.00005 1.91518 A12 1.97740 0.00001 0.00000 0.00010 0.00010 1.97750 A13 1.88625 -0.00000 0.00000 -0.00009 -0.00009 1.88616 A14 1.88363 0.00000 0.00000 0.00004 0.00004 1.88367 A15 1.88363 0.00000 0.00000 0.00004 0.00004 1.88367 A16 1.91523 -0.00001 0.00000 -0.00005 -0.00005 1.91518 A17 1.97740 0.00001 0.00000 0.00010 0.00010 1.97750 A18 1.91523 -0.00001 0.00000 -0.00005 -0.00005 1.91518 A19 1.88363 0.00000 0.00000 0.00004 0.00004 1.88367 A20 1.88625 -0.00000 0.00000 -0.00009 -0.00009 1.88616 A21 1.88363 0.00000 0.00000 0.00004 0.00004 1.88367 D1 3.08186 -0.00001 0.00000 -0.00008 -0.00008 3.08178 D2 -1.01171 -0.00001 0.00000 -0.00008 -0.00008 -1.01179 D3 -1.09480 -0.00000 0.00000 -0.00000 -0.00000 -1.09481 D4 1.09480 0.00000 0.00000 0.00000 0.00000 1.09481 D5 1.01171 0.00001 0.00000 0.00008 0.00008 1.01179 D6 -3.08186 0.00001 0.00000 0.00008 0.00008 -3.08178 D7 -3.08186 0.00001 0.00000 0.00008 0.00008 -3.08178 D8 -1.01171 -0.00001 0.00000 -0.00008 -0.00008 -1.01179 D9 1.09480 0.00000 0.00000 0.00000 0.00000 1.09481 D10 1.01171 0.00001 0.00000 0.00008 0.00008 1.01179 D11 3.08186 -0.00001 0.00000 -0.00008 -0.00008 3.08178 D12 -1.09480 -0.00000 0.00000 -0.00000 -0.00000 -1.09481 D13 3.08186 -0.00001 0.00000 -0.00008 -0.00008 3.08178 D14 -1.09480 -0.00000 0.00000 -0.00000 -0.00000 -1.09481 D15 1.01171 0.00001 0.00000 0.00008 0.00008 1.01179 D16 -1.01171 -0.00001 0.00000 -0.00008 -0.00008 -1.01179 D17 1.09480 0.00000 0.00000 0.00000 0.00000 1.09481 D18 -3.08186 0.00001 0.00000 0.00008 0.00008 -3.08178 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.482872D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4548 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,12) 1.1094 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4548 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4548 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0957 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0957 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1094 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0957 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1094 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,11) 109.7347 -DE/DX = 0.0 ! ! A2 A(2,1,12) 113.2969 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.7347 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.9242 -DE/DX = 0.0 ! ! A5 A(11,1,13) 108.074 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.9242 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5379 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.5379 -DE/DX = 0.0 ! ! A9 A(3,2,7) 111.5379 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.7347 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.7347 -DE/DX = 0.0 ! ! A12 A(2,3,6) 113.2969 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.074 -DE/DX = 0.0 ! ! A14 A(4,3,6) 107.9242 -DE/DX = 0.0 ! ! A15 A(5,3,6) 107.9242 -DE/DX = 0.0 ! ! A16 A(2,7,8) 109.7347 -DE/DX = 0.0 ! ! A17 A(2,7,9) 113.2969 -DE/DX = 0.0 ! ! A18 A(2,7,10) 109.7347 -DE/DX = 0.0 ! ! A19 A(8,7,9) 107.9242 -DE/DX = 0.0 ! ! A20 A(8,7,10) 108.074 -DE/DX = 0.0 ! ! A21 A(9,7,10) 107.9242 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 176.5778 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) -57.9668 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -62.7277 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 62.7277 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 57.9668 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) -176.5778 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -176.5778 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -57.9668 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 62.7277 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 57.9668 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 176.5778 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -62.7277 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 176.5778 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -62.7277 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) 57.9668 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) -57.9668 -DE/DX = 0.0 ! ! D17 D(3,2,7,9) 62.7277 -DE/DX = 0.0 ! ! D18 D(3,2,7,10) -176.5778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.000000 2 7 0 -0.000000 -0.000000 1.454790 3 6 0 1.353210 -0.000000 1.988867 4 1 0 1.319407 -0.061564 3.082323 5 1 0 1.898186 -0.874322 1.615849 6 1 0 1.932722 0.905646 1.715653 7 6 0 -0.784954 1.102282 1.988867 8 1 0 -0.815494 1.039036 3.082323 9 1 0 -0.383401 2.099670 1.715653 10 1 0 -1.813271 1.039036 1.615849 11 1 0 -1.029515 -0.061564 -0.369983 12 1 0 0.466885 0.905646 -0.438747 13 1 0 0.547041 -0.874322 -0.369983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454790 0.000000 3 C 2.405570 1.454790 0.000000 4 H 3.353407 2.096065 1.095709 0.000000 5 H 2.641688 2.096065 1.095709 1.773726 0.000000 6 H 2.738444 2.150270 1.109358 1.783097 1.783097 7 C 2.405570 1.454790 2.405570 2.641688 3.353407 8 H 3.353407 2.096065 2.641688 2.401900 3.629813 9 H 2.738444 2.150270 2.738444 3.072177 3.749696 10 H 2.641688 2.096065 3.353407 3.629813 4.175626 11 H 1.095709 2.096065 3.353407 4.175626 3.629813 12 H 1.109358 2.150270 2.738444 3.749696 3.072177 13 H 1.095709 2.096065 2.641688 3.629813 2.401900 6 7 8 9 10 6 H 0.000000 7 C 2.738444 0.000000 8 H 3.072177 1.095709 0.000000 9 H 2.605786 1.109358 1.783097 0.000000 10 H 3.749696 1.095709 1.773726 1.783097 0.000000 11 H 3.749696 2.641688 3.629813 3.072177 2.401900 12 H 2.605786 2.738444 3.749696 2.605786 3.072177 13 H 3.072177 3.353407 4.175626 3.749696 3.629813 11 12 13 11 H 0.000000 12 H 1.783097 0.000000 13 H 1.773726 1.783097 0.000000 Stoichiometry C3H9N Framework group C3V[C3(N),3SGV(CH),X(H6)] Deg. of freedom 7 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 1.388857 -0.061058 2 7 0 0.000000 -0.000000 0.371946 3 6 0 -1.202785 -0.694428 -0.061058 4 1 0 -1.200950 -1.717430 0.331426 5 1 0 -2.087813 -0.181338 0.331426 6 1 0 -1.302893 -0.752226 -1.164377 7 6 0 1.202785 -0.694428 -0.061058 8 1 0 1.200950 -1.717430 0.331426 9 1 0 1.302893 -0.752226 -1.164377 10 1 0 2.087813 -0.181338 0.331426 11 1 0 0.886863 1.898768 0.331426 12 1 0 0.000000 1.504451 -1.164377 13 1 0 -0.886863 1.898768 0.331426 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6808189 8.6808189 4.9141427 B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 H,7,B9,2,A8,1,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.45479024 B2=1.45479024 B3=1.0957094 B4=1.0957094 B5=1.10935762 B6=1.45479024 B7=1.0957094 B8=1.10935762 B9=1.0957094 B10=1.0957094 B11=1.10935762 B12=1.0957094 A1=111.53785351 A2=109.73467541 A3=109.73467541 A4=113.29694691 A5=111.53785351 A6=109.73467541 A7=113.29694691 A8=109.73467541 A9=109.73467541 A10=113.29694691 A11=109.73467541 D1=-176.57784861 D2=-57.96682611 D3=62.72766264 D4=125.45532528 D5=176.57784861 D6=-62.72766264 D7=57.96682611 D8=176.57784861 D9=-62.72766264 D10=57.96682611 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C3H9N1\JZHOU\29-Apr-2020\0\\ #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H9N\\0,1\C,-0.00000000 03,0.0000000001,0.\N,0.,-0.0000000001,1.4547902368\C,1.353209842,0.,1. 9888667825\H,1.3194071885,-0.0615639201,3.0823229365\H,1.89818595,-0.8 743215521,1.6158494083\H,1.9327223946,0.9056455022,1.7156530294\C,-0.7 849537217,1.1022815115,1.988866783\H,-0.8154938866,1.0390356898,3.0823 22937\H,-0.3834005102,2.0996698976,1.71565303\H,-1.8132713288,1.039035 6899,1.6158494092\H,-1.0295153186,-0.0615639198,-0.3699826878\H,0.4668 84905,0.9056455023,-0.438747124\H,0.547040885,-0.874321552,-0.36998268 82\\Version=ES64L-G16RevC.01\State=1-A1\HF=-174.4744027\RMSD=2.183e-09 \RMSF=2.411e-05\Dipole=0.098893,0.1918288,-0.067286\Quadrupole=0.35617 31,-0.9701927,0.6140196,-0.9312833,0.3266577,0.6336381\PG=C03V [C3(N1) ,3SGV(C1H1),X(H6)]\\@ The archive entry for this job was punched. A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 0 minutes 11.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 29 20:26:19 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/483252/Gau-21759.chk" ----- C3H9N ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000000003,0.0000000001,0. N,0,0.,-0.0000000001,1.4547902368 C,0,1.353209842,0.,1.9888667825 H,0,1.3194071885,-0.0615639201,3.0823229365 H,0,1.89818595,-0.8743215521,1.6158494083 H,0,1.9327223946,0.9056455022,1.7156530294 C,0,-0.7849537217,1.1022815115,1.988866783 H,0,-0.8154938866,1.0390356898,3.082322937 H,0,-0.3834005102,2.0996698976,1.71565303 H,0,-1.8132713288,1.0390356899,1.6158494092 H,0,-1.0295153186,-0.0615639198,-0.3699826878 H,0,0.466884905,0.9056455023,-0.438747124 H,0,0.547040885,-0.874321552,-0.3699826882 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4548 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0957 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.1094 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0957 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4548 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4548 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0957 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0957 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1094 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0957 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1094 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0957 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 109.7347 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 113.2969 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.7347 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 107.9242 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 108.074 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.9242 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.5379 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 111.5379 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 111.5379 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.7347 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 109.7347 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 113.2969 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 108.074 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 107.9242 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 107.9242 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 109.7347 calculate D2E/DX2 analytically ! ! A17 A(2,7,9) 113.2969 calculate D2E/DX2 analytically ! ! A18 A(2,7,10) 109.7347 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 107.9242 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 108.074 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 107.9242 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 176.5778 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,7) -57.9668 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -62.7277 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) 62.7277 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) 57.9668 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,7) -176.5778 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -176.5778 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -57.9668 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 62.7277 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 57.9668 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 176.5778 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -62.7277 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 176.5778 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) -62.7277 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) 57.9668 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,8) -57.9668 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,9) 62.7277 calculate D2E/DX2 analytically ! ! D18 D(3,2,7,10) -176.5778 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 -0.000000 0.000000 -0.000000 2 7 0 -0.000000 -0.000000 1.454790 3 6 0 1.353210 -0.000000 1.988867 4 1 0 1.319407 -0.061564 3.082323 5 1 0 1.898186 -0.874322 1.615849 6 1 0 1.932722 0.905646 1.715653 7 6 0 -0.784954 1.102282 1.988867 8 1 0 -0.815494 1.039036 3.082323 9 1 0 -0.383401 2.099670 1.715653 10 1 0 -1.813271 1.039036 1.615849 11 1 0 -1.029515 -0.061564 -0.369983 12 1 0 0.466885 0.905646 -0.438747 13 1 0 0.547041 -0.874322 -0.369983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454790 0.000000 3 C 2.405570 1.454790 0.000000 4 H 3.353407 2.096065 1.095709 0.000000 5 H 2.641688 2.096065 1.095709 1.773726 0.000000 6 H 2.738444 2.150270 1.109358 1.783097 1.783097 7 C 2.405570 1.454790 2.405570 2.641688 3.353407 8 H 3.353407 2.096065 2.641688 2.401900 3.629813 9 H 2.738444 2.150270 2.738444 3.072177 3.749696 10 H 2.641688 2.096065 3.353407 3.629813 4.175626 11 H 1.095709 2.096065 3.353407 4.175626 3.629813 12 H 1.109358 2.150270 2.738444 3.749696 3.072177 13 H 1.095709 2.096065 2.641688 3.629813 2.401900 6 7 8 9 10 6 H 0.000000 7 C 2.738444 0.000000 8 H 3.072177 1.095709 0.000000 9 H 2.605786 1.109358 1.783097 0.000000 10 H 3.749696 1.095709 1.773726 1.783097 0.000000 11 H 3.749696 2.641688 3.629813 3.072177 2.401900 12 H 2.605786 2.738444 3.749696 2.605786 3.072177 13 H 3.072177 3.353407 4.175626 3.749696 3.629813 11 12 13 11 H 0.000000 12 H 1.783097 0.000000 13 H 1.773726 1.783097 0.000000 Stoichiometry C3H9N Framework group C3V[C3(N),3SGV(CH),X(H6)] Deg. of freedom 7 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 1.388857 -0.061058 2 7 0 0.000000 0.000000 0.371946 3 6 0 -1.202785 -0.694428 -0.061058 4 1 0 -1.200950 -1.717430 0.331426 5 1 0 -2.087813 -0.181338 0.331426 6 1 0 -1.302893 -0.752226 -1.164377 7 6 0 1.202785 -0.694428 -0.061058 8 1 0 1.200950 -1.717430 0.331426 9 1 0 1.302893 -0.752226 -1.164377 10 1 0 2.087813 -0.181338 0.331426 11 1 0 0.886863 1.898768 0.331426 12 1 0 0.000000 1.504451 -1.164377 13 1 0 -0.886863 1.898768 0.331426 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6808189 8.6808189 4.9141427 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2641254946 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 6.66D-03 NBF= 47 31 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 47 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/483252/Gau-21759.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=7137821. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -174.474402714 A.U. after 1 cycles NFock= 1 Conv=0.30D-09 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=7143263. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 6.91D-15 6.67D-09 XBig12= 2.39D+01 1.92D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.91D-15 6.67D-09 XBig12= 2.27D+00 5.04D-01. 15 vectors produced by pass 2 Test12= 6.91D-15 6.67D-09 XBig12= 1.36D-01 1.10D-01. 15 vectors produced by pass 3 Test12= 6.91D-15 6.67D-09 XBig12= 1.35D-03 8.16D-03. 15 vectors produced by pass 4 Test12= 6.91D-15 6.67D-09 XBig12= 7.14D-06 4.89D-04. 15 vectors produced by pass 5 Test12= 6.91D-15 6.67D-09 XBig12= 1.90D-08 2.78D-05. 5 vectors produced by pass 6 Test12= 6.91D-15 6.67D-09 XBig12= 1.69D-11 6.87D-07. 2 vectors produced by pass 7 Test12= 6.91D-15 6.67D-09 XBig12= 1.65D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 97 with 15 vectors. Isotropic polarizability for W= 0.000000 40.86 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.32067 -10.19734 -10.19734 -10.19733 -0.91318 Alpha occ. eigenvalues -- -0.69915 -0.69915 -0.58616 -0.46100 -0.46100 Alpha occ. eigenvalues -- -0.45863 -0.38822 -0.38822 -0.36529 -0.35621 Alpha occ. eigenvalues -- -0.35621 -0.20730 Alpha virt. eigenvalues -- 0.08417 0.14596 0.14596 0.15768 0.15768 Alpha virt. eigenvalues -- 0.16023 0.17155 0.19309 0.19309 0.22743 Alpha virt. eigenvalues -- 0.25736 0.25736 0.51672 0.51672 0.55880 Alpha virt. eigenvalues -- 0.56037 0.56037 0.58361 0.72192 0.72192 Alpha virt. eigenvalues -- 0.80716 0.82191 0.82191 0.83698 0.84324 Alpha virt. eigenvalues -- 0.89875 0.89875 0.90271 0.92507 0.97660 Alpha virt. eigenvalues -- 0.97660 0.99269 0.99269 1.04732 1.34529 Alpha virt. eigenvalues -- 1.44192 1.44192 1.45462 1.45462 1.76480 Alpha virt. eigenvalues -- 1.90733 1.90733 1.94397 2.01532 2.01532 Alpha virt. eigenvalues -- 2.11186 2.11186 2.15507 2.21285 2.22909 Alpha virt. eigenvalues -- 2.22909 2.26408 2.50729 2.61021 2.61021 Alpha virt. eigenvalues -- 2.77486 2.77486 4.01014 4.25829 4.25829 Alpha virt. eigenvalues -- 4.34498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.982878 0.337545 -0.062239 0.006253 -0.003396 -0.007581 2 N 0.337545 6.718976 0.337545 -0.037937 -0.037937 -0.051137 3 C -0.062239 0.337545 4.982878 0.379842 0.379842 0.346033 4 H 0.006253 -0.037937 0.379842 0.572655 -0.025080 -0.043409 5 H -0.003396 -0.037937 0.379842 -0.025080 0.572655 -0.043409 6 H -0.007581 -0.051137 0.346033 -0.043409 -0.043409 0.668197 7 C -0.062239 0.337545 -0.062239 -0.003396 0.006253 -0.007581 8 H 0.006253 -0.037937 -0.003396 0.005894 0.000107 -0.001666 9 H -0.007581 -0.051137 -0.007581 -0.001666 -0.000400 0.014236 10 H -0.003396 -0.037937 0.006253 0.000107 -0.000233 -0.000400 11 H 0.379842 -0.037937 0.006253 -0.000233 0.000107 -0.000400 12 H 0.346033 -0.051137 -0.007581 -0.000400 -0.001666 0.014236 13 H 0.379842 -0.037937 -0.003396 0.000107 0.005894 -0.001666 7 8 9 10 11 12 1 C -0.062239 0.006253 -0.007581 -0.003396 0.379842 0.346033 2 N 0.337545 -0.037937 -0.051137 -0.037937 -0.037937 -0.051137 3 C -0.062239 -0.003396 -0.007581 0.006253 0.006253 -0.007581 4 H -0.003396 0.005894 -0.001666 0.000107 -0.000233 -0.000400 5 H 0.006253 0.000107 -0.000400 -0.000233 0.000107 -0.001666 6 H -0.007581 -0.001666 0.014236 -0.000400 -0.000400 0.014236 7 C 4.982878 0.379842 0.346033 0.379842 -0.003396 -0.007581 8 H 0.379842 0.572655 -0.043409 -0.025080 0.000107 -0.000400 9 H 0.346033 -0.043409 0.668197 -0.043409 -0.001666 0.014236 10 H 0.379842 -0.025080 -0.043409 0.572655 0.005894 -0.001666 11 H -0.003396 0.000107 -0.001666 0.005894 0.572655 -0.043409 12 H -0.007581 -0.000400 0.014236 -0.001666 -0.043409 0.668197 13 H 0.006253 -0.000233 -0.000400 0.000107 -0.025080 -0.043409 13 1 C 0.379842 2 N -0.037937 3 C -0.003396 4 H 0.000107 5 H 0.005894 6 H -0.001666 7 C 0.006253 8 H -0.000233 9 H -0.000400 10 H 0.000107 11 H -0.025080 12 H -0.043409 13 H 0.572655 Mulliken charges: 1 1 C -0.292214 2 N -0.350583 3 C -0.292214 4 H 0.147263 5 H 0.147263 6 H 0.114550 7 C -0.292214 8 H 0.147263 9 H 0.114550 10 H 0.147263 11 H 0.147263 12 H 0.114550 13 H 0.147263 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116861 2 N -0.350583 3 C 0.116861 7 C 0.116861 APT charges: 1 1 C 0.367395 2 N -0.619884 3 C 0.367392 4 H -0.030676 5 H -0.030676 6 H -0.099408 7 C 0.367392 8 H -0.030676 9 H -0.099408 10 H -0.030676 11 H -0.030677 12 H -0.099410 13 H -0.030677 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.206631 2 N -0.619884 3 C 0.206632 7 C 0.206632 Electronic spatial extent (au): = 323.5139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5746 Tot= 0.5746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0444 YY= -26.0444 ZZ= -29.4188 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1248 YY= 1.1248 ZZ= -2.2496 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.7727 ZZZ= -0.7705 XYY= 0.0000 XXY= 0.7727 XXZ= 2.0804 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.0804 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.8643 YYYY= -188.8643 ZZZZ= -58.2654 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.7947 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -62.9548 XXZZ= -42.1225 YYZZ= -42.1225 XXYZ= 0.7947 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.382641254946D+02 E-N=-6.802658649565D+02 KE= 1.727409695474D+02 Symmetry A' KE= 1.289016942065D+02 Symmetry A" KE= 4.383927534082D+01 Exact polarizability: 43.121 -0.000 43.121 0.000 0.000 36.325 Approx polarizability: 53.949 0.000 53.949 0.000 -0.000 51.516 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0640 -0.0520 -0.0355 0.0078 3.8961 3.9404 Low frequencies --- 263.2292 272.1063 272.1067 Diagonal vibrational polarizability: 1.8035402 1.8035516 3.9903510 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 A2 E E Frequencies -- 263.2291 272.1063 272.1067 Red. masses -- 1.0147 1.0915 1.0915 Frc consts -- 0.0414 0.0476 0.0476 IR Inten -- 0.0000 0.6954 0.6955 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.03 -0.05 0.03 -0.01 -0.01 2 7 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 3 6 -0.01 0.01 0.00 -0.02 0.03 0.01 -0.02 -0.02 0.05 4 1 0.15 -0.09 -0.28 0.16 -0.11 -0.35 -0.05 0.03 0.19 5 1 0.00 -0.18 0.28 0.02 -0.19 0.39 -0.01 0.05 -0.02 6 1 -0.17 0.29 0.00 -0.27 0.41 0.02 -0.02 -0.17 0.06 7 6 -0.01 -0.01 -0.00 0.03 0.01 0.04 -0.01 0.03 -0.04 8 1 0.15 0.09 0.28 -0.11 -0.08 -0.21 -0.12 -0.08 -0.33 9 1 -0.17 -0.29 -0.00 0.24 0.28 0.04 0.12 0.34 -0.04 10 1 0.00 0.18 -0.28 -0.01 -0.15 0.34 -0.02 -0.14 0.21 11 1 -0.16 0.09 0.28 0.05 -0.03 -0.18 -0.18 0.08 0.35 12 1 0.34 0.00 0.00 -0.13 -0.10 -0.06 0.49 -0.03 -0.02 13 1 -0.16 -0.09 -0.28 0.04 0.02 0.01 -0.18 -0.08 -0.39 4 5 6 A1 E E Frequencies -- 351.3864 426.7532 426.7538 Red. masses -- 2.2961 2.0373 2.0373 Frc consts -- 0.1670 0.2186 0.2186 IR Inten -- 9.2207 0.0238 0.0238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.06 -0.01 -0.14 -0.00 0.18 -0.00 -0.00 2 7 -0.00 0.00 0.27 0.00 -0.12 -0.00 -0.12 -0.00 -0.00 3 6 0.07 0.04 -0.06 -0.14 0.11 0.00 -0.06 -0.14 0.00 4 1 -0.02 -0.02 -0.22 -0.46 0.13 0.07 0.13 -0.14 -0.01 5 1 -0.02 -0.01 -0.22 0.02 0.41 -0.05 -0.13 -0.29 0.05 6 1 0.38 0.22 -0.10 -0.15 0.09 0.00 -0.09 -0.15 0.01 7 6 -0.07 0.04 -0.06 0.14 0.10 0.00 -0.05 0.14 -0.00 8 1 0.02 -0.02 -0.22 0.45 0.12 0.07 0.16 0.15 0.01 9 1 -0.38 0.22 -0.10 0.15 0.08 0.00 -0.08 0.15 -0.01 10 1 0.02 -0.01 -0.22 -0.01 0.39 -0.04 -0.13 0.31 -0.06 11 1 0.00 0.03 -0.22 -0.01 -0.11 -0.02 0.39 -0.32 -0.07 12 1 -0.00 -0.44 -0.10 -0.00 -0.17 -0.01 0.17 -0.00 -0.00 13 1 -0.00 0.03 -0.22 -0.01 -0.13 -0.03 0.39 0.31 0.06 7 8 9 A1 E E Frequencies -- 840.6134 1071.5643 1071.5647 Red. masses -- 3.9095 2.0641 2.0641 Frc consts -- 1.6277 1.3964 1.3965 IR Inten -- 20.1906 22.7733 22.7719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.27 -0.05 -0.03 -0.15 0.07 0.10 -0.05 0.02 2 7 0.00 0.00 0.19 -0.05 0.15 -0.00 0.15 0.05 0.00 3 6 -0.23 -0.13 -0.05 -0.08 0.07 -0.02 -0.12 -0.10 -0.08 4 1 -0.28 -0.16 -0.10 0.42 0.13 0.12 -0.17 -0.07 0.00 5 1 -0.27 -0.16 -0.10 -0.35 -0.32 -0.10 0.02 0.03 0.06 6 1 -0.13 -0.08 -0.05 0.04 -0.20 -0.01 -0.27 -0.11 -0.05 7 6 0.23 -0.13 -0.05 0.14 0.00 -0.06 -0.06 0.12 0.05 8 1 0.28 -0.16 -0.10 -0.25 0.07 0.10 -0.37 0.13 0.06 9 1 0.13 -0.08 -0.05 0.12 -0.22 -0.03 -0.24 -0.02 0.03 10 1 0.27 -0.16 -0.10 0.28 -0.25 -0.05 0.21 -0.20 -0.10 11 1 -0.00 0.32 -0.10 0.04 -0.21 0.00 -0.10 0.42 -0.12 12 1 -0.00 0.15 -0.05 0.06 -0.28 0.05 -0.18 -0.09 0.01 13 1 0.00 0.32 -0.10 0.02 0.06 -0.06 -0.10 -0.46 0.10 10 11 12 A2 E E Frequencies -- 1082.8693 1135.4912 1135.4917 Red. masses -- 1.2062 1.2743 1.2743 Frc consts -- 0.8333 0.9680 0.9680 IR Inten -- 0.0000 9.3506 9.3503 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.00 0.00 0.02 -0.02 -0.03 -0.00 -0.06 -0.10 2 7 -0.00 0.00 0.00 0.04 0.01 0.00 -0.01 0.04 0.00 3 6 -0.04 0.07 0.00 -0.05 -0.03 0.10 -0.02 0.01 0.03 4 1 0.36 0.10 0.08 -0.19 -0.18 -0.28 -0.00 -0.03 -0.07 5 1 -0.27 -0.26 -0.08 -0.23 -0.06 -0.28 -0.10 -0.05 -0.07 6 1 0.09 -0.16 0.00 0.49 0.28 0.04 0.12 0.07 0.01 7 6 -0.04 -0.07 -0.00 -0.03 0.03 -0.07 0.04 -0.01 0.07 8 1 0.36 -0.10 -0.08 -0.16 0.14 0.20 0.10 -0.12 -0.21 9 1 0.09 0.16 -0.00 0.35 -0.20 -0.03 -0.36 0.21 0.03 10 1 -0.27 0.26 0.08 -0.15 0.03 0.20 0.20 -0.07 -0.20 11 1 -0.10 0.36 -0.08 -0.02 -0.02 0.08 -0.06 -0.26 0.28 12 1 -0.18 -0.00 0.00 -0.00 0.16 -0.01 0.00 0.56 -0.04 13 1 -0.10 -0.36 0.08 0.01 -0.11 0.08 0.06 -0.23 0.28 13 14 15 A1 E E Frequencies -- 1223.1521 1321.5018 1321.5029 Red. masses -- 1.5885 2.5825 2.5826 Frc consts -- 1.4003 2.6573 2.6573 IR Inten -- 15.2073 12.8721 12.8723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.09 -0.15 -0.00 0.00 0.01 -0.10 0.05 2 7 -0.00 0.00 0.15 0.28 0.01 -0.00 -0.01 0.28 -0.00 3 6 0.02 0.01 -0.09 -0.11 0.02 -0.05 0.03 -0.14 -0.02 4 1 0.12 0.14 0.23 0.16 0.04 0.01 -0.41 -0.12 0.01 5 1 0.18 0.04 0.23 -0.19 -0.17 0.01 0.27 0.27 0.00 6 1 -0.33 -0.19 -0.03 0.00 -0.20 -0.03 -0.22 0.27 -0.01 7 6 -0.02 0.01 -0.09 -0.11 -0.03 0.04 -0.02 -0.14 -0.03 8 1 -0.12 0.14 0.23 0.20 -0.05 -0.01 0.39 -0.11 0.01 9 1 0.33 -0.19 -0.03 0.02 0.23 0.02 0.22 0.25 -0.02 10 1 -0.18 0.04 0.23 -0.21 0.20 -0.01 -0.25 0.25 0.00 11 1 -0.06 -0.17 0.23 0.12 -0.44 -0.00 -0.00 -0.03 -0.01 12 1 -0.00 0.38 -0.03 0.39 -0.01 0.00 -0.02 -0.11 0.03 13 1 0.06 -0.17 0.23 0.12 0.44 0.00 -0.01 -0.07 -0.01 16 17 18 E E E Frequencies -- 1467.5500 1467.5500 1510.1248 Red. masses -- 1.1651 1.1651 1.0439 Frc consts -- 1.4784 1.4784 1.4026 IR Inten -- 2.6083 2.6080 10.8481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 -0.00 -0.09 0.02 0.00 0.00 0.01 2 7 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 3 6 -0.08 -0.05 -0.02 -0.02 -0.01 -0.00 0.00 0.00 -0.04 4 1 0.44 0.04 0.17 0.09 0.00 0.03 -0.32 0.15 0.35 5 1 0.25 0.36 0.16 0.06 0.08 0.05 -0.03 -0.35 0.36 6 1 0.36 0.21 -0.05 0.09 0.03 -0.01 0.29 0.16 -0.05 7 6 -0.06 0.03 0.01 0.06 -0.03 -0.02 0.00 -0.00 0.03 8 1 0.31 -0.03 -0.12 -0.33 0.03 0.12 -0.25 -0.11 -0.26 9 1 0.25 -0.16 0.04 -0.28 0.15 -0.04 0.23 -0.12 0.03 10 1 0.17 -0.25 -0.11 -0.20 0.27 0.13 -0.01 0.26 -0.27 11 1 -0.06 0.12 -0.04 -0.18 0.40 -0.17 0.07 -0.04 -0.10 12 1 -0.02 0.13 0.02 0.00 0.41 0.05 0.02 0.08 0.01 13 1 0.05 0.13 -0.06 0.18 0.39 -0.16 -0.07 -0.06 -0.08 19 20 21 E A1 A2 Frequencies -- 1510.1250 1510.5381 1520.0212 Red. masses -- 1.0439 1.1815 1.0481 Frc consts -- 1.4026 1.5883 1.4268 IR Inten -- 10.8488 0.6328 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.05 0.00 -0.07 0.00 -0.03 -0.00 -0.00 2 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.01 0.06 0.04 0.00 0.02 -0.03 -0.00 4 1 0.08 -0.05 -0.12 -0.38 0.02 -0.02 0.07 0.08 0.26 5 1 0.02 0.11 -0.09 -0.17 -0.34 -0.02 -0.11 -0.02 -0.26 6 1 -0.08 -0.06 0.01 -0.17 -0.10 0.03 -0.21 0.36 -0.00 7 6 0.00 -0.00 0.03 -0.06 0.04 0.00 0.02 0.03 0.00 8 1 -0.22 -0.11 -0.26 0.38 0.02 -0.02 0.07 -0.08 -0.26 9 1 0.20 -0.13 0.03 0.17 -0.10 0.03 -0.21 -0.36 0.00 10 1 -0.03 0.26 -0.25 0.17 -0.34 -0.02 -0.11 0.02 0.26 11 1 -0.29 0.21 0.36 -0.21 0.32 -0.02 0.03 0.10 -0.26 12 1 0.00 -0.34 -0.05 -0.00 0.20 0.03 0.42 -0.00 -0.00 13 1 0.29 0.20 0.36 0.21 0.32 -0.02 0.03 -0.10 0.26 22 23 24 A1 E E Frequencies -- 1532.4499 1541.4021 1541.4023 Red. masses -- 1.0689 1.0532 1.0532 Frc consts -- 1.4790 1.4743 1.4743 IR Inten -- 17.2377 5.8633 5.8629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.01 -0.01 -0.04 0.00 -0.00 2 7 0.00 0.00 0.03 0.00 -0.04 0.00 -0.04 -0.00 0.00 3 6 0.02 0.01 0.03 0.02 -0.03 0.00 -0.00 0.02 0.01 4 1 0.13 -0.11 -0.28 0.14 0.12 0.34 -0.03 -0.05 -0.16 5 1 -0.03 0.16 -0.28 -0.16 -0.05 -0.35 0.08 0.05 0.14 6 1 -0.30 -0.17 0.06 -0.25 0.45 0.00 0.13 -0.18 0.01 7 6 -0.02 0.01 0.03 -0.02 -0.02 0.00 -0.00 -0.02 -0.01 8 1 -0.13 -0.11 -0.28 -0.13 0.10 0.29 -0.06 0.08 0.23 9 1 0.30 -0.17 0.06 0.21 0.39 0.00 0.18 0.28 -0.01 10 1 0.03 0.16 -0.28 0.14 -0.03 -0.31 0.12 -0.06 -0.21 11 1 0.15 -0.06 -0.28 -0.02 0.00 0.05 0.04 0.19 -0.37 12 1 -0.00 0.35 0.06 -0.06 0.02 -0.01 0.55 0.00 -0.00 13 1 -0.15 -0.06 -0.28 0.01 0.04 -0.03 0.04 -0.19 0.37 25 26 27 E E A1 Frequencies -- 2919.6544 2919.6548 2936.3652 Red. masses -- 1.0620 1.0620 1.0640 Frc consts -- 5.3339 5.3339 5.4054 IR Inten -- 47.2467 47.2466 193.3754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 0.01 -0.05 0.00 0.01 -0.04 2 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.01 -0.01 -0.05 0.00 0.00 0.02 -0.01 -0.00 -0.04 4 1 0.00 0.10 -0.06 -0.00 -0.02 0.02 0.00 0.05 -0.03 5 1 0.09 -0.05 -0.06 -0.03 0.02 0.02 0.05 -0.03 -0.03 6 1 0.05 0.03 0.77 -0.02 -0.00 -0.21 0.05 0.03 0.57 7 6 -0.01 0.00 0.04 -0.01 0.00 0.04 0.01 -0.00 -0.04 8 1 0.00 -0.08 0.04 0.00 -0.07 0.04 -0.00 0.05 -0.03 9 1 0.04 -0.02 -0.57 0.04 -0.02 -0.56 -0.05 0.03 0.57 10 1 0.06 0.03 0.04 0.07 0.04 0.04 -0.05 -0.03 -0.03 11 1 0.02 0.01 0.01 -0.09 -0.05 -0.06 -0.05 -0.03 -0.03 12 1 -0.00 0.01 -0.20 -0.00 -0.06 0.77 -0.00 -0.06 0.57 13 1 -0.03 0.02 0.02 0.09 -0.05 -0.06 0.05 -0.03 -0.03 28 29 30 E E A1 Frequencies -- 3071.8256 3071.8257 3076.7025 Red. masses -- 1.0691 1.0691 1.0677 Frc consts -- 5.9438 5.9438 5.9547 IR Inten -- 35.3097 35.3070 45.5997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.00 -0.04 -0.04 -0.00 0.03 0.03 2 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.03 -0.02 0.04 -0.01 -0.00 0.01 -0.03 -0.02 0.03 4 1 -0.01 0.52 -0.19 -0.00 0.12 -0.04 -0.01 0.38 -0.14 5 1 0.44 -0.27 -0.19 0.12 -0.07 -0.05 0.32 -0.20 -0.14 6 1 -0.01 -0.01 -0.13 -0.00 -0.00 -0.03 -0.01 -0.01 -0.07 7 6 -0.02 0.02 -0.03 0.03 -0.01 0.03 0.03 -0.02 0.03 8 1 -0.01 -0.38 0.14 0.01 0.37 -0.14 0.01 0.38 -0.14 9 1 -0.01 0.01 0.10 0.01 -0.00 -0.10 0.01 -0.01 -0.07 10 1 0.31 0.19 0.13 -0.33 -0.20 -0.15 -0.32 -0.20 -0.14 11 1 0.12 0.06 0.05 0.45 0.25 0.19 -0.33 -0.18 -0.14 12 1 0.00 -0.00 0.04 -0.00 -0.01 0.13 0.00 0.01 -0.07 13 1 -0.14 0.07 0.06 -0.45 0.24 0.19 0.33 -0.18 -0.14 31 32 33 A2 E E Frequencies -- 3114.5879 3119.3999 3119.3999 Red. masses -- 1.1049 1.1038 1.1038 Frc consts -- 6.3150 6.3283 6.3283 IR Inten -- 0.0000 51.7586 51.7602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.00 0.01 -0.00 -0.00 -0.07 -0.00 -0.00 2 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.03 -0.05 -0.00 0.04 -0.06 0.00 -0.01 0.02 0.00 4 1 -0.00 0.38 -0.15 -0.00 0.51 -0.20 0.00 -0.16 0.06 5 1 -0.32 0.19 0.15 -0.43 0.25 0.20 0.16 -0.09 -0.08 6 1 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 0.01 0.00 7 6 0.03 0.05 0.00 -0.03 -0.05 0.00 -0.03 -0.04 -0.00 8 1 -0.00 -0.38 0.15 0.00 0.41 -0.17 0.00 0.34 -0.14 9 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 10 1 -0.32 -0.19 -0.15 0.34 0.20 0.16 0.31 0.18 0.14 11 1 0.33 0.19 0.15 -0.08 -0.04 -0.04 0.46 0.26 0.21 12 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 13 1 0.33 -0.19 -0.15 -0.10 0.06 0.05 0.45 -0.26 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 Molecular mass: 59.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.899879 207.899879 367.254534 X 0.169907 0.985460 0.000000 Y 0.985460 -0.169907 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.41661 0.41661 0.23584 Rotational constants (GHZ): 8.68082 8.68082 4.91414 Zero-point vibrational energy 318007.3 (Joules/Mol) 76.00557 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.73 391.50 391.50 505.57 614.00 (Kelvin) 614.00 1209.46 1541.74 1541.74 1558.01 1633.72 1633.72 1759.84 1901.35 1901.35 2111.48 2111.48 2172.73 2172.73 2173.33 2186.97 2204.85 2217.73 2217.73 4200.73 4200.73 4224.77 4419.67 4419.67 4426.69 4481.20 4488.12 4488.12 Zero-point correction= 0.121123 (Hartree/Particle) Thermal correction to Energy= 0.126535 Thermal correction to Enthalpy= 0.127480 Thermal correction to Gibbs Free Energy= 0.094872 Sum of electronic and zero-point Energies= -174.353280 Sum of electronic and thermal Energies= -174.347867 Sum of electronic and thermal Enthalpies= -174.346923 Sum of electronic and thermal Free Energies= -174.379530 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.402 18.660 68.628 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.149 Rotational 0.889 2.981 22.094 Vibrational 77.625 12.698 8.385 Vibration 1 0.670 1.740 1.640 Vibration 2 0.675 1.725 1.583 Vibration 3 0.675 1.725 1.583 Vibration 4 0.728 1.572 1.160 Vibration 5 0.788 1.412 0.869 Vibration 6 0.788 1.412 0.869 Q Log10(Q) Ln(Q) Total Bot 0.230035D-43 -43.638206 -100.480683 Total V=0 0.118649D+13 12.074263 27.802018 Vib (Bot) 0.857411D-55 -55.066811 -126.796018 Vib (Bot) 1 0.736702D+00 -0.132708 -0.305572 Vib (Bot) 2 0.709477D+00 -0.149062 -0.343227 Vib (Bot) 3 0.709476D+00 -0.149062 -0.343229 Vib (Bot) 4 0.524588D+00 -0.280182 -0.645142 Vib (Bot) 5 0.409321D+00 -0.387936 -0.893256 Vib (Bot) 6 0.409320D+00 -0.387937 -0.893258 Vib (V=0) 0.442240D+01 0.645658 1.486682 Vib (V=0) 1 0.139035D+01 0.143125 0.329558 Vib (V=0) 2 0.136796D+01 0.136074 0.313322 Vib (V=0) 3 0.136796D+01 0.136074 0.313321 Vib (V=0) 4 0.122470D+01 0.088030 0.202697 Vib (V=0) 5 0.114618D+01 0.059251 0.136431 Vib (V=0) 6 0.114618D+01 0.059251 0.136431 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178461D+08 7.251543 16.697295 Rotational 0.150336D+05 4.177062 9.618041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033990 0.000065933 0.000008124 2 7 -0.000005886 -0.000011417 0.000004004 3 6 0.000004921 0.000065933 -0.000034599 4 1 -0.000002293 -0.000010224 0.000014098 5 1 0.000002745 -0.000017298 0.000001333 6 1 -0.000015563 -0.000030769 0.000010911 7 6 0.000050852 0.000042254 -0.000034599 8 1 -0.000006998 -0.000007798 0.000014098 9 1 -0.000016036 -0.000030525 0.000010911 10 1 -0.000015683 -0.000007798 0.000001333 11 1 -0.000013956 -0.000010224 -0.000003043 12 1 -0.000015862 -0.000030769 0.000010470 13 1 -0.000000233 -0.000017298 -0.000003043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065933 RMS 0.000024105 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035936 RMS 0.000011501 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 --- 0.00493 0.00531 0.00531 0.01949 0.06446 Eigenvalues --- 0.06446 0.06480 0.06493 0.06544 0.06544 Eigenvalues --- 0.12981 0.12981 0.14147 0.15036 0.15036 Eigenvalues --- 0.16440 0.16869 0.17533 0.17533 0.20325 Eigenvalues --- 0.20325 0.30095 0.30095 0.30485 0.33592 Eigenvalues --- 0.33686 0.33686 0.33935 0.33936 0.33994 Eigenvalues --- 0.36734 0.36734 0.37544 Angle between quadratic step and forces= 41.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008266 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.77D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74916 -0.00001 0.00000 -0.00003 -0.00003 2.74913 R2 2.07059 0.00001 0.00000 0.00005 0.00005 2.07064 R3 2.09638 -0.00004 0.00000 -0.00013 -0.00013 2.09625 R4 2.07059 0.00001 0.00000 0.00005 0.00005 2.07064 R5 2.74916 -0.00001 0.00000 -0.00003 -0.00003 2.74913 R6 2.74916 -0.00001 0.00000 -0.00003 -0.00003 2.74913 R7 2.07059 0.00001 0.00000 0.00005 0.00005 2.07064 R8 2.07059 0.00001 0.00000 0.00005 0.00005 2.07064 R9 2.09638 -0.00004 0.00000 -0.00013 -0.00013 2.09625 R10 2.07059 0.00001 0.00000 0.00005 0.00005 2.07064 R11 2.09638 -0.00004 0.00000 -0.00013 -0.00013 2.09625 R12 2.07059 0.00001 0.00000 0.00005 0.00005 2.07064 A1 1.91523 -0.00001 0.00000 -0.00004 -0.00004 1.91519 A2 1.97740 0.00001 0.00000 0.00010 0.00010 1.97751 A3 1.91523 -0.00001 0.00000 -0.00004 -0.00004 1.91519 A4 1.88363 0.00000 0.00000 0.00005 0.00005 1.88368 A5 1.88625 -0.00000 0.00000 -0.00013 -0.00013 1.88612 A6 1.88363 0.00000 0.00000 0.00005 0.00005 1.88368 A7 1.94670 0.00000 0.00000 0.00002 0.00002 1.94672 A8 1.94670 0.00000 0.00000 0.00002 0.00002 1.94672 A9 1.94670 0.00000 0.00000 0.00002 0.00002 1.94672 A10 1.91523 -0.00001 0.00000 -0.00004 -0.00004 1.91519 A11 1.91523 -0.00001 0.00000 -0.00004 -0.00004 1.91519 A12 1.97740 0.00001 0.00000 0.00010 0.00010 1.97751 A13 1.88625 -0.00000 0.00000 -0.00013 -0.00013 1.88612 A14 1.88363 0.00000 0.00000 0.00005 0.00005 1.88368 A15 1.88363 0.00000 0.00000 0.00005 0.00005 1.88368 A16 1.91523 -0.00001 0.00000 -0.00004 -0.00004 1.91519 A17 1.97740 0.00001 0.00000 0.00010 0.00010 1.97751 A18 1.91523 -0.00001 0.00000 -0.00004 -0.00004 1.91519 A19 1.88363 0.00000 0.00000 0.00005 0.00005 1.88368 A20 1.88625 -0.00000 0.00000 -0.00013 -0.00013 1.88612 A21 1.88363 0.00000 0.00000 0.00005 0.00005 1.88368 D1 3.08186 -0.00001 0.00000 -0.00013 -0.00013 3.08173 D2 -1.01171 -0.00001 0.00000 -0.00007 -0.00007 -1.01179 D3 -1.09480 -0.00000 0.00000 -0.00003 -0.00003 -1.09483 D4 1.09480 0.00000 0.00000 0.00003 0.00003 1.09483 D5 1.01171 0.00001 0.00000 0.00007 0.00007 1.01179 D6 -3.08186 0.00001 0.00000 0.00013 0.00013 -3.08173 D7 -3.08186 0.00001 0.00000 0.00013 0.00013 -3.08173 D8 -1.01171 -0.00001 0.00000 -0.00007 -0.00007 -1.01179 D9 1.09480 0.00000 0.00000 0.00003 0.00003 1.09483 D10 1.01171 0.00001 0.00000 0.00007 0.00007 1.01179 D11 3.08186 -0.00001 0.00000 -0.00013 -0.00013 3.08173 D12 -1.09480 -0.00000 0.00000 -0.00003 -0.00003 -1.09483 D13 3.08186 -0.00001 0.00000 -0.00013 -0.00013 3.08173 D14 -1.09480 -0.00000 0.00000 -0.00003 -0.00003 -1.09483 D15 1.01171 0.00001 0.00000 0.00007 0.00007 1.01179 D16 -1.01171 -0.00001 0.00000 -0.00007 -0.00007 -1.01179 D17 1.09480 0.00000 0.00000 0.00003 0.00003 1.09483 D18 -3.08186 0.00001 0.00000 0.00013 0.00013 -3.08173 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000223 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.732618D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4548 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,12) 1.1094 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4548 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4548 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0957 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0957 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1094 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0957 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1094 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,11) 109.7347 -DE/DX = 0.0 ! ! A2 A(2,1,12) 113.2969 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.7347 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.9242 -DE/DX = 0.0 ! ! A5 A(11,1,13) 108.074 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.9242 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5379 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.5379 -DE/DX = 0.0 ! ! A9 A(3,2,7) 111.5379 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.7347 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.7347 -DE/DX = 0.0 ! ! A12 A(2,3,6) 113.2969 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.074 -DE/DX = 0.0 ! ! A14 A(4,3,6) 107.9242 -DE/DX = 0.0 ! ! A15 A(5,3,6) 107.9242 -DE/DX = 0.0 ! ! A16 A(2,7,8) 109.7347 -DE/DX = 0.0 ! ! A17 A(2,7,9) 113.2969 -DE/DX = 0.0 ! ! A18 A(2,7,10) 109.7347 -DE/DX = 0.0 ! ! A19 A(8,7,9) 107.9242 -DE/DX = 0.0 ! ! A20 A(8,7,10) 108.074 -DE/DX = 0.0 ! ! A21 A(9,7,10) 107.9242 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 176.5778 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) -57.9668 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -62.7277 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 62.7277 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 57.9668 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) -176.5778 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -176.5778 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -57.9668 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 62.7277 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 57.9668 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 176.5778 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -62.7277 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 176.5778 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -62.7277 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) 57.9668 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) -57.9668 -DE/DX = 0.0 ! ! D17 D(3,2,7,9) 62.7277 -DE/DX = 0.0 ! ! D18 D(3,2,7,10) -176.5778 -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 0.226065D+00 0.574601D+00 0.191666D+01 x 0.988930D-01 0.251361D+00 0.838450D+00 y 0.191829D+00 0.487580D+00 0.162639D+01 z -0.672860D-01 -0.171024D+00 -0.570475D+00 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 0.408555D+02 0.605416D+01 0.673616D+01 aniso 0.679602D+01 0.100707D+01 0.112051D+01 xx 0.418203D+02 0.619712D+01 0.689523D+01 yx -0.252266D+01 -0.373820D+00 -0.415931D+00 yy 0.382274D+02 0.566472D+01 0.630285D+01 zx 0.884899D+00 0.131129D+00 0.145900D+00 zy 0.171649D+01 0.254358D+00 0.283012D+00 zz 0.425188D+02 0.630063D+01 0.701040D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 0.00000000 7 1.20262648 -2.33280890 -0.81825792 6 3.82421149 -2.45770827 -0.00000000 1 4.70695750 -4.17759394 -0.74168630 1 4.86646805 -0.82953491 -0.74168630 1 4.04240600 -2.46810364 2.08497024 6 -0.21633205 -4.54071844 -0.00000000 1 0.67257917 -6.25742577 -0.74168630 1 -0.33443196 -4.72448274 2.08497024 1 -2.14716973 -4.44525607 -0.74168630 1 -1.93116777 0.08853397 -0.74168630 1 -0.10009460 0.19415967 2.08497024 1 1.04809167 1.62442330 -0.74168630 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.226065D+00 0.574601D+00 0.191666D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.226065D+00 0.574601D+00 0.191666D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.408555D+02 0.605416D+01 0.673616D+01 aniso 0.679602D+01 0.100707D+01 0.112051D+01 xx 0.431208D+02 0.638984D+01 0.710966D+01 yx -0.449887D-04 -0.666664D-05 -0.741764D-05 yy 0.431208D+02 0.638985D+01 0.710967D+01 zx 0.325752D-04 0.482715D-05 0.537093D-05 zy -0.631734D-04 -0.936134D-05 -0.104159D-04 zz 0.363248D+02 0.538278D+01 0.598915D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C3H9N1\JZHOU\29-Apr-2020\0\\ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\ C3H9N\\0,1\C,-0.0000000003,0.0000000001,0.\N,0.,-0.0000000001,1.454790 2368\C,1.353209842,0.,1.9888667825\H,1.3194071885,-0.0615639201,3.0823 229365\H,1.89818595,-0.8743215521,1.6158494083\H,1.9327223946,0.905645 5022,1.7156530294\C,-0.7849537217,1.1022815115,1.988866783\H,-0.815493 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We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 1 minutes 22.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 22.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 29 20:27:41 2020.