Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/390498/Gau-1716515.inp" -scrdir="/scratch/webmo-1704971/390498/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1716516. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C3H9N trimethyl amine --------------------- 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 1.52 B2 1.52 B3 1.09 B4 1.09 B5 1.09 B6 1.52 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 180. D6 -60. D7 60. D8 180. D9 -60. D10 60. 11 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,11) 1.09 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(1,13) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.52 estimate D2E/DX2 ! ! R6 R(2,7) 1.52 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! R9 R(3,6) 1.09 estimate D2E/DX2 ! ! R10 R(7,8) 1.09 estimate D2E/DX2 ! ! R11 R(7,9) 1.09 estimate D2E/DX2 ! ! R12 R(7,10) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A5 A(11,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A15 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A17 A(2,7,9) 109.4712 estimate D2E/DX2 ! ! A18 A(2,7,10) 109.4712 estimate D2E/DX2 ! ! A19 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A20 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A21 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(11,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 60.0 estimate D2E/DX2 ! ! D5 D(13,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(13,1,2,7) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,7,9) -60.0 estimate D2E/DX2 ! ! D15 D(1,2,7,10) 60.0 estimate D2E/DX2 ! ! D16 D(3,2,7,8) -60.0 estimate D2E/DX2 ! ! D17 D(3,2,7,9) 60.0 estimate D2E/DX2 ! ! D18 D(3,2,7,10) 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= 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 1.520000 3 6 0 1.433070 0.000000 2.026667 4 1 0 1.433070 0.000000 3.116667 5 1 0 1.946901 -0.889981 1.663333 6 1 0 1.946901 0.889981 1.663333 7 6 0 -0.716535 1.241075 2.026667 8 1 0 -0.716535 1.241075 3.116667 9 1 0 -0.202704 2.131056 1.663333 10 1 0 -1.744197 1.241075 1.663333 11 1 0 -1.027662 0.000000 -0.363333 12 1 0 0.513831 0.889981 -0.363333 13 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520000 0.000000 3 C 2.482150 1.520000 0.000000 4 H 3.430350 2.145468 1.090000 0.000000 5 H 2.710935 2.145468 1.090000 1.779963 0.000000 6 H 2.710935 2.145468 1.090000 1.779963 1.779963 7 C 2.482150 1.520000 2.482150 2.710935 3.430350 8 H 3.430350 2.145468 2.710935 2.482150 3.707758 9 H 2.710935 2.145468 2.710935 3.054396 3.707758 10 H 2.710935 2.145468 3.430350 3.707758 4.262112 11 H 1.090000 2.145468 3.430350 4.262112 3.707758 12 H 1.090000 2.145468 2.710935 3.707758 3.054396 13 H 1.090000 2.145468 2.710935 3.707758 2.482150 6 7 8 9 10 6 H 0.000000 7 C 2.710935 0.000000 8 H 3.054396 1.090000 0.000000 9 H 2.482150 1.090000 1.779963 0.000000 10 H 3.707758 1.090000 1.779963 1.779963 0.000000 11 H 3.707758 2.710935 3.707758 3.054396 2.482150 12 H 2.482150 2.710935 3.707758 2.482150 3.054396 13 H 3.054396 3.430350 4.262112 3.707758 3.707758 11 12 13 11 H 0.000000 12 H 1.779963 0.000000 13 H 1.779963 1.779963 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 1.433070 -0.072255 2 7 0 -0.000000 0.000000 0.434412 3 6 0 -1.241075 -0.716535 -0.072255 4 1 0 -1.241075 -1.744197 0.291078 5 1 0 -2.131056 -0.202704 0.291078 6 1 0 -1.241075 -0.716535 -1.162255 7 6 0 1.241075 -0.716535 -0.072255 8 1 0 1.241075 -1.744197 0.291078 9 1 0 1.241075 -0.716535 -1.162255 10 1 0 2.131056 -0.202704 0.291078 11 1 0 0.889981 1.946901 0.291078 12 1 0 0.000000 1.433070 -1.162255 13 1 0 -0.889981 1.946901 0.291078 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2440050 8.2440050 4.6858497 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 94 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3332825279 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= 162 RedAO= T EigKep= 4.58D-04 NBF= 94 68 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 94 68 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) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (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. SCF Done: E(RB3LYP) = -174.524580685 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31036 -10.18606 -10.18606 -10.18604 -0.89142 Alpha occ. eigenvalues -- -0.69903 -0.69903 -0.59466 -0.46202 -0.45561 Alpha occ. eigenvalues -- -0.45561 -0.39823 -0.39823 -0.37847 -0.35846 Alpha occ. eigenvalues -- -0.35846 -0.22081 Alpha virt. eigenvalues -- 0.00377 0.02830 0.02830 0.03705 0.04981 Alpha virt. eigenvalues -- 0.05749 0.05749 0.07475 0.07475 0.10456 Alpha virt. eigenvalues -- 0.11819 0.11819 0.13305 0.15600 0.15600 Alpha virt. eigenvalues -- 0.17219 0.19131 0.19733 0.19733 0.22301 Alpha virt. eigenvalues -- 0.22301 0.23316 0.23783 0.26184 0.26184 Alpha virt. eigenvalues -- 0.26906 0.26906 0.35873 0.37990 0.37990 Alpha virt. eigenvalues -- 0.43982 0.46103 0.46103 0.50054 0.50054 Alpha virt. eigenvalues -- 0.50948 0.52485 0.57242 0.58266 0.58266 Alpha virt. eigenvalues -- 0.60987 0.60987 0.62179 0.62886 0.68770 Alpha virt. eigenvalues -- 0.68770 0.71500 0.71825 0.71825 0.75984 Alpha virt. eigenvalues -- 0.75984 0.81237 0.88459 0.88459 0.95187 Alpha virt. eigenvalues -- 0.98479 1.02974 1.02974 1.06974 1.14237 Alpha virt. eigenvalues -- 1.14237 1.15533 1.15533 1.16893 1.18975 Alpha virt. eigenvalues -- 1.30943 1.30943 1.43549 1.43549 1.43931 Alpha virt. eigenvalues -- 1.46788 1.47655 1.47655 1.63304 1.78342 Alpha virt. eigenvalues -- 1.78507 1.78507 1.81243 1.81243 1.86153 Alpha virt. eigenvalues -- 1.86153 1.92515 1.94735 1.94757 1.94757 Alpha virt. eigenvalues -- 2.15127 2.17064 2.17064 2.25615 2.25615 Alpha virt. eigenvalues -- 2.30737 2.34315 2.34315 2.35409 2.36506 Alpha virt. eigenvalues -- 2.36506 2.37542 2.42259 2.42808 2.42808 Alpha virt. eigenvalues -- 2.64757 2.64757 2.70381 2.70381 2.70990 Alpha virt. eigenvalues -- 2.74897 2.83671 2.94742 2.94742 3.15198 Alpha virt. eigenvalues -- 3.15198 3.20378 3.20696 3.25352 3.25352 Alpha virt. eigenvalues -- 3.29289 3.35690 3.35690 3.44938 3.44938 Alpha virt. eigenvalues -- 3.48052 3.48052 3.60075 3.60418 3.65504 Alpha virt. eigenvalues -- 3.75786 3.75786 4.16988 4.20890 4.20890 Alpha virt. eigenvalues -- 4.23746 4.24023 4.24023 4.30654 4.79216 Alpha virt. eigenvalues -- 4.79216 5.21624 5.21624 5.29167 5.47974 Alpha virt. eigenvalues -- 5.47974 23.90748 24.03424 24.03424 35.47151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951758 0.296372 -0.111867 0.010039 -0.002361 -0.005373 2 N 0.296372 6.720636 0.296372 -0.038048 -0.038048 -0.056992 3 C -0.111867 0.296372 4.951758 0.409745 0.409745 0.405964 4 H 0.010039 -0.038048 0.409745 0.570454 -0.022866 -0.039963 5 H -0.002361 -0.038048 0.409745 -0.022866 0.570454 -0.039963 6 H -0.005373 -0.056992 0.405964 -0.039963 -0.039963 0.614695 7 C -0.111867 0.296372 -0.111867 -0.002361 0.010039 -0.005373 8 H 0.010039 -0.038048 -0.002361 0.004217 0.000227 -0.002451 9 H -0.005373 -0.056992 -0.005373 -0.002451 -0.000647 0.016072 10 H -0.002361 -0.038048 0.010039 0.000227 -0.000355 -0.000647 11 H 0.409745 -0.038048 0.010039 -0.000355 0.000227 -0.000647 12 H 0.405964 -0.056992 -0.005373 -0.000647 -0.002451 0.016072 13 H 0.409745 -0.038048 -0.002361 0.000227 0.004217 -0.002451 7 8 9 10 11 12 1 C -0.111867 0.010039 -0.005373 -0.002361 0.409745 0.405964 2 N 0.296372 -0.038048 -0.056992 -0.038048 -0.038048 -0.056992 3 C -0.111867 -0.002361 -0.005373 0.010039 0.010039 -0.005373 4 H -0.002361 0.004217 -0.002451 0.000227 -0.000355 -0.000647 5 H 0.010039 0.000227 -0.000647 -0.000355 0.000227 -0.002451 6 H -0.005373 -0.002451 0.016072 -0.000647 -0.000647 0.016072 7 C 4.951758 0.409745 0.405964 0.409745 -0.002361 -0.005373 8 H 0.409745 0.570454 -0.039963 -0.022866 0.000227 -0.000647 9 H 0.405964 -0.039963 0.614695 -0.039963 -0.002451 0.016072 10 H 0.409745 -0.022866 -0.039963 0.570454 0.004217 -0.002451 11 H -0.002361 0.000227 -0.002451 0.004217 0.570454 -0.039963 12 H -0.005373 -0.000647 0.016072 -0.002451 -0.039963 0.614695 13 H 0.010039 -0.000355 -0.000647 0.000227 -0.022866 -0.039963 13 1 C 0.409745 2 N -0.038048 3 C -0.002361 4 H 0.000227 5 H 0.004217 6 H -0.002451 7 C 0.010039 8 H -0.000355 9 H -0.000647 10 H 0.000227 11 H -0.022866 12 H -0.039963 13 H 0.570454 Mulliken charges: 1 1 C -0.254462 2 N -0.210488 3 C -0.254462 4 H 0.111784 5 H 0.111784 6 H 0.101058 7 C -0.254462 8 H 0.111784 9 H 0.101058 10 H 0.111784 11 H 0.111784 12 H 0.101058 13 H 0.111784 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070163 2 N -0.210488 3 C 0.070163 7 C 0.070163 Electronic spatial extent (au): = 335.4973 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.8946 Tot= 0.8946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3739 YY= -26.3739 ZZ= -30.5904 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4055 YY= 1.4055 ZZ= -2.8110 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -1.0940 ZZZ= -2.2324 XYY= 0.0000 XXY= 1.0940 XXZ= 2.6128 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.6128 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -201.5969 YYYY= -201.5969 ZZZZ= -67.5382 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.8649 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -67.1990 XXZZ= -46.2829 YYZZ= -46.2829 XXYZ= 0.8649 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.353332825279D+02 E-N=-6.752832837927D+02 KE= 1.734896641600D+02 Symmetry A' KE= 1.294872290950D+02 Symmetry A" KE= 4.400243506495D+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 0.000201821 0.000349565 0.033751412 2 7 0.007296234 0.012637447 -0.005159216 3 6 -0.031753863 0.000349565 -0.011440750 4 1 -0.000722835 -0.000491461 -0.000183981 5 1 -0.000830965 -0.000304176 0.000121855 6 1 0.006887357 0.004543356 -0.000347177 7 6 0.016179663 -0.027324869 -0.011440750 8 1 -0.000064200 -0.000871724 -0.000183981 9 1 0.000490983 0.008236304 -0.000347177 10 1 0.000152059 -0.000871724 0.000121855 11 1 -0.000067487 -0.000491461 0.000742823 12 1 0.002623108 0.004543356 -0.006377737 13 1 -0.000391875 -0.000304176 0.000742823 ------------------------------------------------------------------- Cartesian Forces: Max 0.033751412 RMS 0.009957476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028859321 RMS 0.007498638 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.02707 0.07239 Eigenvalues --- 0.07239 0.07239 0.07239 0.07239 0.07239 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16083 Eigenvalues --- 0.16083 0.30367 0.30367 0.30367 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-9.91693408D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04446302 RMS(Int)= 0.00045034 Iteration 2 RMS(Cart)= 0.00043175 RMS(Int)= 0.00012199 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00012199 ClnCor: largest displacement from symmetrization is 3.95D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.02886 0.00000 -0.09203 -0.09203 2.78035 R2 2.05980 -0.00018 0.00000 -0.00051 -0.00051 2.05929 R3 2.05980 0.00707 0.00000 0.01975 0.01975 2.07955 R4 2.05980 -0.00018 0.00000 -0.00051 -0.00051 2.05929 R5 2.87238 -0.02886 0.00000 -0.09203 -0.09203 2.78035 R6 2.87238 -0.02886 0.00000 -0.09203 -0.09203 2.78035 R7 2.05980 -0.00018 0.00000 -0.00051 -0.00051 2.05929 R8 2.05980 -0.00018 0.00000 -0.00051 -0.00051 2.05929 R9 2.05980 0.00707 0.00000 0.01975 0.01975 2.07955 R10 2.05980 -0.00018 0.00000 -0.00051 -0.00051 2.05929 R11 2.05980 0.00707 0.00000 0.01975 0.01975 2.07955 R12 2.05980 -0.00018 0.00000 -0.00051 -0.00051 2.05929 A1 1.91063 -0.00216 0.00000 -0.01518 -0.01534 1.89529 A2 1.91063 0.00723 0.00000 0.04744 0.04743 1.95806 A3 1.91063 -0.00216 0.00000 -0.01518 -0.01534 1.89529 A4 1.91063 -0.00156 0.00000 -0.00426 -0.00427 1.90637 A5 1.91063 0.00021 0.00000 -0.00857 -0.00891 1.90172 A6 1.91063 -0.00156 0.00000 -0.00426 -0.00427 1.90637 A7 1.91063 -0.00027 0.00000 -0.00739 -0.00748 1.90315 A8 1.91063 -0.00027 0.00000 -0.00739 -0.00748 1.90315 A9 1.91063 -0.00027 0.00000 -0.00739 -0.00748 1.90315 A10 1.91063 -0.00216 0.00000 -0.01518 -0.01534 1.89529 A11 1.91063 -0.00216 0.00000 -0.01518 -0.01534 1.89529 A12 1.91063 0.00723 0.00000 0.04744 0.04743 1.95806 A13 1.91063 0.00021 0.00000 -0.00857 -0.00891 1.90172 A14 1.91063 -0.00156 0.00000 -0.00426 -0.00427 1.90637 A15 1.91063 -0.00156 0.00000 -0.00426 -0.00427 1.90637 A16 1.91063 -0.00216 0.00000 -0.01518 -0.01534 1.89529 A17 1.91063 0.00723 0.00000 0.04744 0.04743 1.95806 A18 1.91063 -0.00216 0.00000 -0.01518 -0.01534 1.89529 A19 1.91063 -0.00156 0.00000 -0.00426 -0.00427 1.90637 A20 1.91063 0.00021 0.00000 -0.00857 -0.00891 1.90172 A21 1.91063 -0.00156 0.00000 -0.00426 -0.00427 1.90637 D1 3.14159 -0.00086 0.00000 -0.00549 -0.00537 3.13622 D2 -1.04720 -0.00153 0.00000 -0.02359 -0.02344 -1.07064 D3 -1.04720 0.00033 0.00000 0.00905 0.00904 -1.03816 D4 1.04720 -0.00033 0.00000 -0.00905 -0.00904 1.03816 D5 1.04720 0.00153 0.00000 0.02359 0.02344 1.07064 D6 3.14159 0.00086 0.00000 0.00549 0.00537 -3.13622 D7 3.14159 0.00086 0.00000 0.00549 0.00537 -3.13622 D8 -1.04720 -0.00153 0.00000 -0.02359 -0.02344 -1.07064 D9 1.04720 -0.00033 0.00000 -0.00905 -0.00904 1.03816 D10 1.04720 0.00153 0.00000 0.02359 0.02344 1.07064 D11 3.14159 -0.00086 0.00000 -0.00549 -0.00537 3.13622 D12 -1.04720 0.00033 0.00000 0.00905 0.00904 -1.03816 D13 3.14159 -0.00086 0.00000 -0.00549 -0.00537 3.13622 D14 -1.04720 0.00033 0.00000 0.00905 0.00904 -1.03816 D15 1.04720 0.00153 0.00000 0.02359 0.02344 1.07064 D16 -1.04720 -0.00153 0.00000 -0.02359 -0.02344 -1.07064 D17 1.04720 -0.00033 0.00000 -0.00905 -0.00904 1.03816 D18 3.14159 0.00086 0.00000 0.00549 0.00537 -3.13622 Item Value Threshold Converged? Maximum Force 0.028859 0.000450 NO RMS Force 0.007499 0.000300 NO Maximum Displacement 0.107991 0.001800 NO RMS Displacement 0.044533 0.001200 NO Predicted change in Energy=-5.148669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010511 0.018205 0.045172 2 7 0 0.005047 0.008742 1.516431 3 6 0 1.393984 0.018205 2.001700 4 1 0 1.381432 0.005571 3.091282 5 1 0 1.893511 -0.881376 1.642903 6 1 0 1.949000 0.903298 1.655921 7 6 0 -0.681226 1.216328 2.001700 8 1 0 -0.685891 1.199141 3.091282 9 1 0 -0.192221 2.139532 1.655921 10 1 0 -1.710050 1.199141 1.642903 11 1 0 -1.020942 0.005571 -0.306187 12 1 0 0.521519 0.903298 -0.362841 13 1 0 0.515296 -0.881376 -0.306187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471299 0.000000 3 C 2.396247 1.471299 0.000000 4 H 3.340415 2.091555 1.089728 0.000000 5 H 2.628247 2.091555 1.089728 1.773895 0.000000 6 H 2.671262 2.144443 1.100452 1.785584 1.785584 7 C 2.396247 1.471299 2.396247 2.628247 3.340415 8 H 3.340415 2.091555 2.628247 2.387138 3.616582 9 H 2.671262 2.144443 2.671262 3.015035 3.671013 10 H 2.628247 2.091555 3.340415 3.616582 4.161033 11 H 1.089728 2.091555 3.340415 4.161033 3.616582 12 H 1.100452 2.144443 2.671262 3.671013 3.015035 13 H 1.089728 2.091555 2.628247 3.616582 2.387138 6 7 8 9 10 6 H 0.000000 7 C 2.671262 0.000000 8 H 3.015035 1.089728 0.000000 9 H 2.472468 1.100452 1.785584 0.000000 10 H 3.671013 1.089728 1.773895 1.785584 0.000000 11 H 3.671013 2.628247 3.616582 3.015035 2.387138 12 H 2.472468 2.671262 3.671013 2.472468 3.015035 13 H 3.015035 3.340415 4.161033 3.671013 3.616582 11 12 13 11 H 0.000000 12 H 1.785584 0.000000 13 H 1.773895 1.785584 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 1.383474 -0.073026 2 7 0 0.000000 0.000000 0.427695 3 6 0 -1.198124 -0.691737 -0.073026 4 1 0 -1.193569 -1.713266 0.306401 5 1 0 -2.080517 -0.177028 0.306401 6 1 0 -1.236234 -0.713740 -1.172598 7 6 0 1.198124 -0.691737 -0.073026 8 1 0 1.193569 -1.713266 0.306401 9 1 0 1.236234 -0.713740 -1.172598 10 1 0 2.080517 -0.177028 0.306401 11 1 0 0.886947 1.890294 0.306401 12 1 0 0.000000 1.427480 -1.172598 13 1 0 -0.886947 1.890294 0.306401 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6915810 8.6915810 4.9825902 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 94 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3546847939 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= 162 RedAO= T EigKep= 3.84D-04 NBF= 94 68 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 94 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390498/Gau-1716516.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) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) 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. 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) = -174.530033390 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0048 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 -0.002990364 -0.005179462 0.010132238 2 7 0.008100059 0.014029714 -0.005727607 3 6 -0.010549554 -0.005179462 -0.000558071 4 1 0.002455226 0.000047444 0.001082049 5 1 0.002569800 -0.000151004 0.000757984 6 1 0.001730389 0.000985465 0.000008313 7 6 0.000789231 -0.011725913 -0.000558071 8 1 -0.001186525 0.002150010 0.001082049 9 1 -0.000011757 0.001991294 0.000008313 10 1 -0.001415674 0.002150010 0.000757984 11 1 -0.000201757 0.000047444 -0.002675492 12 1 0.000568959 0.000985465 -0.001634198 13 1 0.000141966 -0.000151004 -0.002675492 ------------------------------------------------------------------- Cartesian Forces: Max 0.014029714 RMS 0.004430799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003183822 RMS 0.001838787 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.45D-03 DEPred=-5.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.0454D-01 5.9410D-01 Trust test= 1.06D+00 RLast= 1.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.02934 0.06938 Eigenvalues --- 0.06938 0.06938 0.07391 0.07391 0.07567 Eigenvalues --- 0.14470 0.15875 0.15875 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17230 0.28651 0.30367 0.30367 0.34597 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35197 RFO step: Lambda=-2.09688446D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.05428. Iteration 1 RMS(Cart)= 0.02973649 RMS(Int)= 0.00105744 Iteration 2 RMS(Cart)= 0.00119387 RMS(Int)= 0.00060018 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00060018 ClnCor: largest displacement from symmetrization is 2.90D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78035 -0.00318 -0.00500 -0.02530 -0.03030 2.75006 R2 2.05929 0.00105 -0.00003 0.00309 0.00306 2.06235 R3 2.07955 0.00166 0.00107 0.00810 0.00918 2.08873 R4 2.05929 0.00105 -0.00003 0.00309 0.00306 2.06235 R5 2.78035 -0.00318 -0.00500 -0.02530 -0.03030 2.75006 R6 2.78035 -0.00318 -0.00500 -0.02530 -0.03030 2.75006 R7 2.05929 0.00105 -0.00003 0.00309 0.00306 2.06235 R8 2.05929 0.00105 -0.00003 0.00309 0.00306 2.06235 R9 2.07955 0.00166 0.00107 0.00810 0.00918 2.08873 R10 2.05929 0.00105 -0.00003 0.00309 0.00306 2.06235 R11 2.07955 0.00166 0.00107 0.00810 0.00918 2.08873 R12 2.05929 0.00105 -0.00003 0.00309 0.00306 2.06235 A1 1.89529 0.00293 -0.00083 0.01740 0.01644 1.91173 A2 1.95806 0.00032 0.00257 0.00772 0.01021 1.96827 A3 1.89529 0.00293 -0.00083 0.01740 0.01644 1.91173 A4 1.90637 -0.00194 -0.00023 -0.01454 -0.01486 1.89151 A5 1.90172 -0.00235 -0.00048 -0.01379 -0.01445 1.88728 A6 1.90637 -0.00194 -0.00023 -0.01454 -0.01486 1.89151 A7 1.90315 0.00112 -0.00041 0.03806 0.03530 1.93845 A8 1.90315 0.00112 -0.00041 0.03806 0.03530 1.93845 A9 1.90315 0.00112 -0.00041 0.03806 0.03530 1.93845 A10 1.89529 0.00293 -0.00083 0.01740 0.01644 1.91173 A11 1.89529 0.00293 -0.00083 0.01740 0.01644 1.91173 A12 1.95806 0.00032 0.00257 0.00772 0.01021 1.96827 A13 1.90172 -0.00235 -0.00048 -0.01379 -0.01445 1.88728 A14 1.90637 -0.00194 -0.00023 -0.01454 -0.01486 1.89151 A15 1.90637 -0.00194 -0.00023 -0.01454 -0.01486 1.89151 A16 1.89529 0.00293 -0.00083 0.01740 0.01644 1.91173 A17 1.95806 0.00032 0.00257 0.00772 0.01021 1.96827 A18 1.89529 0.00293 -0.00083 0.01740 0.01644 1.91173 A19 1.90637 -0.00194 -0.00023 -0.01454 -0.01486 1.89151 A20 1.90172 -0.00235 -0.00048 -0.01379 -0.01445 1.88728 A21 1.90637 -0.00194 -0.00023 -0.01454 -0.01486 1.89151 D1 3.13622 -0.00108 -0.00029 -0.04373 -0.04427 3.09195 D2 -1.07064 0.00157 -0.00127 0.04685 0.04590 -1.02474 D3 -1.03816 -0.00133 0.00049 -0.04529 -0.04509 -1.08325 D4 1.03816 0.00133 -0.00049 0.04529 0.04509 1.08325 D5 1.07064 -0.00157 0.00127 -0.04685 -0.04590 1.02474 D6 -3.13622 0.00108 0.00029 0.04373 0.04427 -3.09195 D7 -3.13622 0.00108 0.00029 0.04373 0.04427 -3.09195 D8 -1.07064 0.00157 -0.00127 0.04685 0.04590 -1.02474 D9 1.03816 0.00133 -0.00049 0.04529 0.04509 1.08325 D10 1.07064 -0.00157 0.00127 -0.04685 -0.04590 1.02474 D11 3.13622 -0.00108 -0.00029 -0.04373 -0.04427 3.09195 D12 -1.03816 -0.00133 0.00049 -0.04529 -0.04509 -1.08325 D13 3.13622 -0.00108 -0.00029 -0.04373 -0.04427 3.09195 D14 -1.03816 -0.00133 0.00049 -0.04529 -0.04509 -1.08325 D15 1.07064 -0.00157 0.00127 -0.04685 -0.04590 1.02474 D16 -1.07064 0.00157 -0.00127 0.04685 0.04590 -1.02474 D17 1.03816 0.00133 -0.00049 0.04529 0.04509 1.08325 D18 -3.13622 0.00108 0.00029 0.04373 0.04427 -3.09195 Item Value Threshold Converged? Maximum Force 0.003184 0.000450 NO RMS Force 0.001839 0.000300 NO Maximum Displacement 0.095843 0.001800 NO RMS Displacement 0.029352 0.001200 NO Predicted change in Energy=-1.180927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010170 0.017615 0.043373 2 7 0 0.031055 0.053790 1.498040 3 6 0 1.395567 0.017615 2.002620 4 1 0 1.380701 -0.005249 3.093629 5 1 0 1.890884 -0.888913 1.650612 6 1 0 1.994107 0.889216 1.680492 7 6 0 -0.682528 1.217404 2.002620 8 1 0 -0.694896 1.193097 3.093629 9 1 0 -0.226970 2.171555 1.680492 10 1 0 -1.715264 1.193097 1.650612 11 1 0 -1.023398 -0.005249 -0.306280 12 1 0 0.513389 0.889216 -0.413559 13 1 0 0.507153 -0.888913 -0.306280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.455267 0.000000 3 C 2.399578 1.455267 0.000000 4 H 3.344090 2.090677 1.091349 0.000000 5 H 2.634785 2.090677 1.091349 1.767328 0.000000 6 H 2.715852 2.141214 1.105308 1.781374 1.781374 7 C 2.399578 1.455267 2.399578 2.634785 3.344090 8 H 3.344090 2.090677 2.634785 2.396693 3.619852 9 H 2.715852 2.141214 2.715852 3.052874 3.721917 10 H 2.634785 2.090677 3.344090 3.619852 4.164021 11 H 1.091349 2.090677 3.344090 4.164021 3.619852 12 H 1.105308 2.141214 2.715852 3.721917 3.052874 13 H 1.091349 2.090677 2.634785 3.619852 2.396693 6 7 8 9 10 6 H 0.000000 7 C 2.715852 0.000000 8 H 3.052874 1.091349 0.000000 9 H 2.564678 1.105308 1.781374 0.000000 10 H 3.721917 1.091349 1.767328 1.781374 0.000000 11 H 3.721917 2.634785 3.619852 3.052874 2.396693 12 H 2.564678 2.715852 3.721917 2.564678 3.052874 13 H 3.052874 3.344090 4.164021 3.721917 3.619852 11 12 13 11 H 0.000000 12 H 1.781374 0.000000 13 H 1.767328 1.781374 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 1.385397 -0.063266 2 7 0 -0.000000 0.000000 0.382241 3 6 0 -1.199789 -0.692698 -0.063266 4 1 0 -1.198347 -1.712233 0.326080 5 1 0 -2.082011 -0.181682 0.326080 6 1 0 -1.282339 -0.740359 -1.164456 7 6 0 1.199789 -0.692698 -0.063266 8 1 0 1.198347 -1.712233 0.326080 9 1 0 1.282339 -0.740359 -1.164456 10 1 0 2.082011 -0.181682 0.326080 11 1 0 0.883664 1.893915 0.326080 12 1 0 0.000000 1.480718 -1.164456 13 1 0 -0.883664 1.893915 0.326080 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7192152 8.7192152 4.9480770 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 94 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.5836337872 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= 162 RedAO= T EigKep= 3.83D-04 NBF= 94 68 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 94 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390498/Gau-1716516.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) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) 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. 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) = -174.531230261 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0047 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 -0.000783029 -0.001356245 0.000869059 2 7 0.001329760 0.002303211 -0.000940282 3 6 -0.001080367 -0.001356245 0.000448560 4 1 0.000648072 0.000230092 0.000338091 5 1 0.000765860 0.000026078 0.000004938 6 1 0.000231193 -0.000016847 0.000092056 7 6 -0.000634360 -0.001613748 0.000448560 8 1 -0.000124770 0.000676293 0.000338091 9 1 -0.000130187 0.000191795 0.000092056 10 1 -0.000360346 0.000676293 0.000004938 11 1 -0.000102731 0.000230092 -0.000723705 12 1 -0.000009727 -0.000016847 -0.000248656 13 1 0.000250631 0.000026078 -0.000723705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303211 RMS 0.000738860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863686 RMS 0.000470937 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.20D-03 DEPred=-1.18D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 8.4853D-01 6.5236D-01 Trust test= 1.01D+00 RLast= 2.17D-01 DXMaxT set to 6.52D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.02589 0.06790 Eigenvalues --- 0.06790 0.06790 0.07209 0.07209 0.07360 Eigenvalues --- 0.13385 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16846 0.16918 Eigenvalues --- 0.16918 0.30367 0.30367 0.30768 0.34536 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35318 RFO step: Lambda=-4.01735499D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.19957. Iteration 1 RMS(Cart)= 0.00715332 RMS(Int)= 0.00014959 Iteration 2 RMS(Cart)= 0.00004224 RMS(Int)= 0.00014593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014593 ClnCor: largest displacement from symmetrization is 2.14D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75006 0.00086 -0.00605 0.00463 -0.00142 2.74864 R2 2.06235 0.00032 0.00061 0.00036 0.00097 2.06332 R3 2.08873 0.00009 0.00183 -0.00061 0.00122 2.08995 R4 2.06235 0.00032 0.00061 0.00036 0.00097 2.06332 R5 2.75006 0.00086 -0.00605 0.00463 -0.00142 2.74864 R6 2.75006 0.00086 -0.00605 0.00463 -0.00142 2.74864 R7 2.06235 0.00032 0.00061 0.00036 0.00097 2.06332 R8 2.06235 0.00032 0.00061 0.00036 0.00097 2.06332 R9 2.08873 0.00009 0.00183 -0.00061 0.00122 2.08995 R10 2.06235 0.00032 0.00061 0.00036 0.00097 2.06332 R11 2.08873 0.00009 0.00183 -0.00061 0.00122 2.08995 R12 2.06235 0.00032 0.00061 0.00036 0.00097 2.06332 A1 1.91173 0.00081 0.00328 0.00184 0.00509 1.91682 A2 1.96827 -0.00009 0.00204 -0.00128 0.00074 1.96902 A3 1.91173 0.00081 0.00328 0.00184 0.00509 1.91682 A4 1.89151 -0.00056 -0.00296 -0.00210 -0.00508 1.88643 A5 1.88728 -0.00045 -0.00288 0.00185 -0.00108 1.88619 A6 1.89151 -0.00056 -0.00296 -0.00210 -0.00508 1.88643 A7 1.93845 0.00020 0.00704 0.00107 0.00754 1.94599 A8 1.93845 0.00020 0.00704 0.00107 0.00754 1.94599 A9 1.93845 0.00020 0.00704 0.00107 0.00754 1.94599 A10 1.91173 0.00081 0.00328 0.00184 0.00509 1.91682 A11 1.91173 0.00081 0.00328 0.00184 0.00509 1.91682 A12 1.96827 -0.00009 0.00204 -0.00128 0.00074 1.96902 A13 1.88728 -0.00045 -0.00288 0.00185 -0.00108 1.88619 A14 1.89151 -0.00056 -0.00296 -0.00210 -0.00508 1.88643 A15 1.89151 -0.00056 -0.00296 -0.00210 -0.00508 1.88643 A16 1.91173 0.00081 0.00328 0.00184 0.00509 1.91682 A17 1.96827 -0.00009 0.00204 -0.00128 0.00074 1.96902 A18 1.91173 0.00081 0.00328 0.00184 0.00509 1.91682 A19 1.89151 -0.00056 -0.00296 -0.00210 -0.00508 1.88643 A20 1.88728 -0.00045 -0.00288 0.00185 -0.00108 1.88619 A21 1.89151 -0.00056 -0.00296 -0.00210 -0.00508 1.88643 D1 3.09195 -0.00007 -0.00884 0.00075 -0.00813 3.08381 D2 -1.02474 0.00048 0.00916 0.00370 0.01294 -1.01180 D3 -1.08325 -0.00027 -0.00900 -0.00147 -0.01054 -1.09379 D4 1.08325 0.00027 0.00900 0.00147 0.01054 1.09379 D5 1.02474 -0.00048 -0.00916 -0.00370 -0.01294 1.01180 D6 -3.09195 0.00007 0.00884 -0.00075 0.00813 -3.08381 D7 -3.09195 0.00007 0.00884 -0.00075 0.00813 -3.08381 D8 -1.02474 0.00048 0.00916 0.00370 0.01294 -1.01180 D9 1.08325 0.00027 0.00900 0.00147 0.01054 1.09379 D10 1.02474 -0.00048 -0.00916 -0.00370 -0.01294 1.01180 D11 3.09195 -0.00007 -0.00884 0.00075 -0.00813 3.08381 D12 -1.08325 -0.00027 -0.00900 -0.00147 -0.01054 -1.09379 D13 3.09195 -0.00007 -0.00884 0.00075 -0.00813 3.08381 D14 -1.08325 -0.00027 -0.00900 -0.00147 -0.01054 -1.09379 D15 1.02474 -0.00048 -0.00916 -0.00370 -0.01294 1.01180 D16 -1.02474 0.00048 0.00916 0.00370 0.01294 -1.01180 D17 1.08325 0.00027 0.00900 0.00147 0.01054 1.09379 D18 -3.09195 0.00007 0.00884 -0.00075 0.00813 -3.08381 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.021880 0.001800 NO RMS Displacement 0.007126 0.001200 NO Predicted change in Energy=-4.819589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009261 0.016040 0.040982 2 7 0 0.036045 0.062432 1.494512 3 6 0 1.397519 0.016040 2.004275 4 1 0 1.383666 -0.006959 3.095808 5 1 0 1.893889 -0.890692 1.652679 6 1 0 2.004135 0.884604 1.686862 7 6 0 -0.684868 1.218307 2.004275 8 1 0 -0.697859 1.194810 3.095808 9 1 0 -0.235978 2.177934 1.686862 10 1 0 -1.718306 1.194810 1.652679 11 1 0 -1.024464 -0.006959 -0.309802 12 1 0 0.510726 0.884604 -0.425138 13 1 0 0.506206 -0.890692 -0.309802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454517 0.000000 3 C 2.404534 1.454517 0.000000 4 H 3.349849 2.094050 1.091863 0.000000 5 H 2.640370 2.094050 1.091863 1.767466 0.000000 6 H 2.728159 2.141575 1.105956 1.779044 1.779044 7 C 2.404534 1.454517 2.404534 2.640370 3.349849 8 H 3.349849 2.094050 2.640370 2.403539 3.626169 9 H 2.728159 2.141575 2.728159 3.063027 3.735501 10 H 2.640370 2.094050 3.349849 3.626169 4.171004 11 H 1.091863 2.094050 3.349849 4.171004 3.626169 12 H 1.105956 2.141575 2.728159 3.735501 3.063027 13 H 1.091863 2.094050 2.640370 3.626169 2.403539 6 7 8 9 10 6 H 0.000000 7 C 2.728159 0.000000 8 H 3.063027 1.091863 0.000000 9 H 2.586660 1.105956 1.779044 0.000000 10 H 3.735501 1.091863 1.767466 1.779044 0.000000 11 H 3.735501 2.640370 3.626169 3.063027 2.403539 12 H 2.586660 2.728159 3.735501 2.586660 3.063027 13 H 3.063027 3.349849 4.171004 3.735501 3.626169 11 12 13 11 H 0.000000 12 H 1.779044 0.000000 13 H 1.767466 1.779044 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 1.388258 -0.060886 2 7 0 0.000000 0.000000 0.373119 3 6 0 -1.202267 -0.694129 -0.060886 4 1 0 -1.201769 -1.714289 0.328267 5 1 0 -2.085502 -0.183618 0.328267 6 1 0 -1.293330 -0.746705 -1.161832 7 6 0 1.202267 -0.694129 -0.060886 8 1 0 1.201769 -1.714289 0.328267 9 1 0 1.293330 -0.746705 -1.161832 10 1 0 2.085502 -0.183618 0.328267 11 1 0 0.883733 1.897907 0.328267 12 1 0 0.000000 1.493409 -1.161832 13 1 0 -0.883733 1.897907 0.328267 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6996742 8.6996742 4.9243515 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 94 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.4565431374 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= 162 RedAO= T EigKep= 3.87D-04 NBF= 94 68 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 94 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390498/Gau-1716516.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) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) 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. 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) = -174.531284650 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0048 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 -0.000069220 -0.000119892 0.000003830 2 7 0.000105603 0.000182910 -0.000074673 3 6 -0.000026684 -0.000119892 0.000063984 4 1 0.000003486 0.000055324 0.000003224 5 1 0.000020396 0.000026036 -0.000044603 6 1 -0.000009794 -0.000030268 0.000015073 7 6 -0.000090487 -0.000083055 0.000063984 8 1 0.000046169 0.000030681 0.000003224 9 1 -0.000021316 -0.000023616 0.000015073 10 1 0.000012350 0.000030681 -0.000044603 11 1 -0.000001878 0.000055324 -0.000004361 12 1 -0.000017475 -0.000030268 0.000004209 13 1 0.000048851 0.000026036 -0.000004361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182910 RMS 0.000057722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048553 RMS 0.000024105 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.44D-05 DEPred=-4.82D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 1.0971D+00 1.5207D-01 Trust test= 1.13D+00 RLast= 5.07D-02 DXMaxT set to 6.52D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.02177 0.06770 Eigenvalues --- 0.06770 0.06770 0.07147 0.07147 0.07169 Eigenvalues --- 0.13609 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16884 0.17163 Eigenvalues --- 0.17163 0.30367 0.30367 0.30542 0.34615 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.18256500D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08298 -0.08298 Iteration 1 RMS(Cart)= 0.00051345 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000276 ClnCor: largest displacement from symmetrization is 8.91D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74864 0.00000 -0.00012 -0.00014 -0.00026 2.74838 R2 2.06332 0.00000 0.00008 -0.00007 0.00001 2.06334 R3 2.08995 -0.00003 0.00010 -0.00014 -0.00004 2.08992 R4 2.06332 0.00000 0.00008 -0.00007 0.00001 2.06334 R5 2.74864 0.00000 -0.00012 -0.00014 -0.00026 2.74838 R6 2.74864 0.00000 -0.00012 -0.00014 -0.00026 2.74838 R7 2.06332 0.00000 0.00008 -0.00007 0.00001 2.06334 R8 2.06332 0.00000 0.00008 -0.00007 0.00001 2.06334 R9 2.08995 -0.00003 0.00010 -0.00014 -0.00004 2.08992 R10 2.06332 0.00000 0.00008 -0.00007 0.00001 2.06334 R11 2.08995 -0.00003 0.00010 -0.00014 -0.00004 2.08992 R12 2.06332 0.00000 0.00008 -0.00007 0.00001 2.06334 A1 1.91682 0.00001 0.00042 -0.00030 0.00013 1.91694 A2 1.96902 -0.00000 0.00006 -0.00009 -0.00003 1.96899 A3 1.91682 0.00001 0.00042 -0.00030 0.00013 1.91694 A4 1.88643 -0.00003 -0.00042 0.00005 -0.00037 1.88606 A5 1.88619 0.00004 -0.00009 0.00062 0.00053 1.88672 A6 1.88643 -0.00003 -0.00042 0.00005 -0.00037 1.88606 A7 1.94599 0.00001 0.00063 0.00002 0.00064 1.94663 A8 1.94599 0.00001 0.00063 0.00002 0.00064 1.94663 A9 1.94599 0.00001 0.00063 0.00002 0.00064 1.94663 A10 1.91682 0.00001 0.00042 -0.00030 0.00013 1.91694 A11 1.91682 0.00001 0.00042 -0.00030 0.00013 1.91694 A12 1.96902 -0.00000 0.00006 -0.00009 -0.00003 1.96899 A13 1.88619 0.00004 -0.00009 0.00062 0.00053 1.88672 A14 1.88643 -0.00003 -0.00042 0.00005 -0.00037 1.88606 A15 1.88643 -0.00003 -0.00042 0.00005 -0.00037 1.88606 A16 1.91682 0.00001 0.00042 -0.00030 0.00013 1.91694 A17 1.96902 -0.00000 0.00006 -0.00009 -0.00003 1.96899 A18 1.91682 0.00001 0.00042 -0.00030 0.00013 1.91694 A19 1.88643 -0.00003 -0.00042 0.00005 -0.00037 1.88606 A20 1.88619 0.00004 -0.00009 0.00062 0.00053 1.88672 A21 1.88643 -0.00003 -0.00042 0.00005 -0.00037 1.88606 D1 3.08381 0.00001 -0.00067 0.00017 -0.00051 3.08330 D2 -1.01180 0.00005 0.00107 0.00024 0.00131 -1.01049 D3 -1.09379 -0.00002 -0.00087 -0.00004 -0.00091 -1.09470 D4 1.09379 0.00002 0.00087 0.00004 0.00091 1.09470 D5 1.01180 -0.00005 -0.00107 -0.00024 -0.00131 1.01049 D6 -3.08381 -0.00001 0.00067 -0.00017 0.00051 -3.08330 D7 -3.08381 -0.00001 0.00067 -0.00017 0.00051 -3.08330 D8 -1.01180 0.00005 0.00107 0.00024 0.00131 -1.01049 D9 1.09379 0.00002 0.00087 0.00004 0.00091 1.09470 D10 1.01180 -0.00005 -0.00107 -0.00024 -0.00131 1.01049 D11 3.08381 0.00001 -0.00067 0.00017 -0.00051 3.08330 D12 -1.09379 -0.00002 -0.00087 -0.00004 -0.00091 -1.09470 D13 3.08381 0.00001 -0.00067 0.00017 -0.00051 3.08330 D14 -1.09379 -0.00002 -0.00087 -0.00004 -0.00091 -1.09470 D15 1.01180 -0.00005 -0.00107 -0.00024 -0.00131 1.01049 D16 -1.01180 0.00005 0.00107 0.00024 0.00131 -1.01049 D17 1.09379 0.00002 0.00087 0.00004 0.00091 1.09470 D18 -3.08381 -0.00001 0.00067 -0.00017 0.00051 -3.08330 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001512 0.001800 YES RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-3.092590D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4545 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,12) 1.106 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4545 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4545 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0919 -DE/DX = 0.0 ! ! R9 R(3,6) 1.106 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R11 R(7,9) 1.106 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,11) 109.8256 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.8163 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.8256 -DE/DX = 0.0 ! ! A4 A(11,1,12) 108.0844 -DE/DX = 0.0 ! ! A5 A(11,1,13) 108.0709 -DE/DX = 0.0 ! ! A6 A(12,1,13) 108.0844 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4969 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.4969 -DE/DX = 0.0 ! ! A9 A(3,2,7) 111.4969 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.8256 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.8256 -DE/DX = 0.0 ! ! A12 A(2,3,6) 112.8163 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.0709 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.0844 -DE/DX = 0.0 ! ! A15 A(5,3,6) 108.0844 -DE/DX = 0.0 ! ! A16 A(2,7,8) 109.8256 -DE/DX = 0.0 ! ! A17 A(2,7,9) 112.8163 -DE/DX = 0.0 ! ! A18 A(2,7,10) 109.8256 -DE/DX = 0.0 ! ! A19 A(8,7,9) 108.0844 -DE/DX = 0.0 ! ! A20 A(8,7,10) 108.0709 -DE/DX = 0.0 ! ! A21 A(9,7,10) 108.0844 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 176.6895 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) -57.9719 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -62.6693 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 62.6693 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 57.9719 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) -176.6895 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -176.6895 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -57.9719 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 62.6693 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 57.9719 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 176.6895 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -62.6693 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 176.6895 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -62.6693 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) 57.9719 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) -57.9719 -DE/DX = 0.0 ! ! D17 D(3,2,7,9) 62.6693 -DE/DX = 0.0 ! ! D18 D(3,2,7,10) -176.6895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009261 0.016040 0.040982 2 7 0 0.036045 0.062432 1.494512 3 6 0 1.397519 0.016040 2.004275 4 1 0 1.383666 -0.006959 3.095808 5 1 0 1.893889 -0.890692 1.652679 6 1 0 2.004135 0.884604 1.686862 7 6 0 -0.684868 1.218307 2.004275 8 1 0 -0.697859 1.194810 3.095808 9 1 0 -0.235978 2.177934 1.686862 10 1 0 -1.718306 1.194810 1.652679 11 1 0 -1.024464 -0.006959 -0.309802 12 1 0 0.510726 0.884604 -0.425138 13 1 0 0.506206 -0.890692 -0.309802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454517 0.000000 3 C 2.404534 1.454517 0.000000 4 H 3.349849 2.094050 1.091863 0.000000 5 H 2.640370 2.094050 1.091863 1.767466 0.000000 6 H 2.728159 2.141575 1.105956 1.779044 1.779044 7 C 2.404534 1.454517 2.404534 2.640370 3.349849 8 H 3.349849 2.094050 2.640370 2.403539 3.626169 9 H 2.728159 2.141575 2.728159 3.063027 3.735501 10 H 2.640370 2.094050 3.349849 3.626169 4.171004 11 H 1.091863 2.094050 3.349849 4.171004 3.626169 12 H 1.105956 2.141575 2.728159 3.735501 3.063027 13 H 1.091863 2.094050 2.640370 3.626169 2.403539 6 7 8 9 10 6 H 0.000000 7 C 2.728159 0.000000 8 H 3.063027 1.091863 0.000000 9 H 2.586660 1.105956 1.779044 0.000000 10 H 3.735501 1.091863 1.767466 1.779044 0.000000 11 H 3.735501 2.640370 3.626169 3.063027 2.403539 12 H 2.586660 2.728159 3.735501 2.586660 3.063027 13 H 3.063027 3.349849 4.171004 3.735501 3.626169 11 12 13 11 H 0.000000 12 H 1.779044 0.000000 13 H 1.767466 1.779044 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 1.388258 -0.060886 2 7 0 0.000000 0.000000 0.373119 3 6 0 -1.202267 -0.694129 -0.060886 4 1 0 -1.201769 -1.714289 0.328267 5 1 0 -2.085502 -0.183618 0.328267 6 1 0 -1.293330 -0.746705 -1.161832 7 6 0 1.202267 -0.694129 -0.060886 8 1 0 1.201769 -1.714289 0.328267 9 1 0 1.293330 -0.746705 -1.161832 10 1 0 2.085502 -0.183618 0.328267 11 1 0 0.883733 1.897907 0.328267 12 1 0 0.000000 1.493409 -1.161832 13 1 0 -0.883733 1.897907 0.328267 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6996742 8.6996742 4.9243515 ********************************************************************** 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) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30582 -10.18476 -10.18476 -10.18474 -0.92310 Alpha occ. eigenvalues -- -0.70672 -0.70672 -0.59313 -0.46926 -0.46926 Alpha occ. eigenvalues -- -0.46779 -0.39557 -0.39557 -0.37177 -0.36457 Alpha occ. eigenvalues -- -0.36457 -0.21934 Alpha virt. eigenvalues -- 0.00328 0.02874 0.02874 0.03739 0.05518 Alpha virt. eigenvalues -- 0.05753 0.05753 0.07440 0.07440 0.10629 Alpha virt. eigenvalues -- 0.11810 0.11810 0.13761 0.15138 0.15138 Alpha virt. eigenvalues -- 0.18265 0.19876 0.19876 0.20895 0.22999 Alpha virt. eigenvalues -- 0.23827 0.24745 0.24745 0.26732 0.26732 Alpha virt. eigenvalues -- 0.27307 0.27307 0.33813 0.38386 0.38386 Alpha virt. eigenvalues -- 0.44026 0.46981 0.46981 0.50338 0.50597 Alpha virt. eigenvalues -- 0.50597 0.52803 0.57514 0.57514 0.57855 Alpha virt. eigenvalues -- 0.61428 0.61428 0.61847 0.65218 0.69305 Alpha virt. eigenvalues -- 0.69305 0.70025 0.73293 0.73293 0.75614 Alpha virt. eigenvalues -- 0.75614 0.81786 0.89568 0.89568 0.97723 Alpha virt. eigenvalues -- 0.98658 1.02288 1.02288 1.08313 1.14199 Alpha virt. eigenvalues -- 1.14199 1.17290 1.17290 1.18824 1.20360 Alpha virt. eigenvalues -- 1.32335 1.32335 1.43068 1.46300 1.46300 Alpha virt. eigenvalues -- 1.47326 1.49066 1.49066 1.63731 1.78083 Alpha virt. eigenvalues -- 1.79019 1.79019 1.81318 1.81318 1.88590 Alpha virt. eigenvalues -- 1.88590 1.91895 1.95002 1.95002 1.95700 Alpha virt. eigenvalues -- 2.15057 2.16756 2.16756 2.26953 2.26953 Alpha virt. eigenvalues -- 2.34085 2.34212 2.34651 2.34651 2.35384 Alpha virt. eigenvalues -- 2.35384 2.37648 2.43056 2.45264 2.45264 Alpha virt. eigenvalues -- 2.65669 2.65669 2.71509 2.71509 2.72368 Alpha virt. eigenvalues -- 2.75631 2.84148 2.95352 2.95352 3.15232 Alpha virt. eigenvalues -- 3.15232 3.18441 3.21532 3.30861 3.30861 Alpha virt. eigenvalues -- 3.31474 3.39732 3.39732 3.49185 3.49185 Alpha virt. eigenvalues -- 3.50123 3.50123 3.57320 3.60649 3.74049 Alpha virt. eigenvalues -- 3.75669 3.75669 4.18022 4.18022 4.20263 Alpha virt. eigenvalues -- 4.25179 4.25179 4.25967 4.27790 4.99633 Alpha virt. eigenvalues -- 4.99633 5.22450 5.22450 5.29062 5.50543 Alpha virt. eigenvalues -- 5.50543 23.91165 24.06583 24.06583 35.48032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.949843 0.304195 -0.110464 0.010416 -0.004072 -0.003763 2 N 0.304195 6.656914 0.304195 -0.044757 -0.044757 -0.059650 3 C -0.110464 0.304195 4.949843 0.413815 0.413815 0.407282 4 H 0.010416 -0.044757 0.413815 0.580063 -0.022348 -0.043884 5 H -0.004072 -0.044757 0.413815 -0.022348 0.580063 -0.043884 6 H -0.003763 -0.059650 0.407282 -0.043884 -0.043884 0.624527 7 C -0.110464 0.304195 -0.110464 -0.004072 0.010416 -0.003763 8 H 0.010416 -0.044757 -0.004072 0.005772 0.000469 -0.003243 9 H -0.003763 -0.059650 -0.003763 -0.003243 -0.000940 0.017467 10 H -0.004072 -0.044757 0.010416 0.000469 -0.000402 -0.000940 11 H 0.413815 -0.044757 0.010416 -0.000402 0.000469 -0.000940 12 H 0.407282 -0.059650 -0.003763 -0.000940 -0.003243 0.017467 13 H 0.413815 -0.044757 -0.004072 0.000469 0.005772 -0.003243 7 8 9 10 11 12 1 C -0.110464 0.010416 -0.003763 -0.004072 0.413815 0.407282 2 N 0.304195 -0.044757 -0.059650 -0.044757 -0.044757 -0.059650 3 C -0.110464 -0.004072 -0.003763 0.010416 0.010416 -0.003763 4 H -0.004072 0.005772 -0.003243 0.000469 -0.000402 -0.000940 5 H 0.010416 0.000469 -0.000940 -0.000402 0.000469 -0.003243 6 H -0.003763 -0.003243 0.017467 -0.000940 -0.000940 0.017467 7 C 4.949843 0.413815 0.407282 0.413815 -0.004072 -0.003763 8 H 0.413815 0.580063 -0.043884 -0.022348 0.000469 -0.000940 9 H 0.407282 -0.043884 0.624527 -0.043884 -0.003243 0.017467 10 H 0.413815 -0.022348 -0.043884 0.580063 0.005772 -0.003243 11 H -0.004072 0.000469 -0.003243 0.005772 0.580063 -0.043884 12 H -0.003763 -0.000940 0.017467 -0.003243 -0.043884 0.624527 13 H 0.010416 -0.000402 -0.000940 0.000469 -0.022348 -0.043884 13 1 C 0.413815 2 N -0.044757 3 C -0.004072 4 H 0.000469 5 H 0.005772 6 H -0.003243 7 C 0.010416 8 H -0.000402 9 H -0.000940 10 H 0.000469 11 H -0.022348 12 H -0.043884 13 H 0.580063 Mulliken charges: 1 1 C -0.273183 2 N -0.122008 3 C -0.273183 4 H 0.108642 5 H 0.108642 6 H 0.096567 7 C -0.273183 8 H 0.108642 9 H 0.096567 10 H 0.108642 11 H 0.108642 12 H 0.096567 13 H 0.108642 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040669 2 N -0.122008 3 C 0.040669 7 C 0.040669 Electronic spatial extent (au): = 324.4676 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.5686 Tot= 0.5686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.7301 YY= -26.7301 ZZ= -30.3225 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1975 YY= 1.1975 ZZ= -2.3949 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.0167 ZZZ= -0.9532 XYY= 0.0000 XXY= 1.0167 XXZ= 2.5539 XZZ= -0.0000 YZZ= 0.0000 YYZ= 2.5539 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.7500 YYYY= -196.7500 ZZZZ= -66.1834 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -1.1180 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -65.5833 XXZZ= -44.8363 YYZZ= -44.8363 XXYZ= 1.1180 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.384565431374D+02 E-N=-6.815873167526D+02 KE= 1.737034482282D+02 Symmetry A' KE= 1.295784105279D+02 Symmetry A" KE= 4.412503770024D+01 B after Tr= -0.013514 -0.023408 0.009556 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=1.45451745 B2=1.45451745 B3=1.09186349 B4=1.09186349 B5=1.10595598 B6=1.45451745 B7=1.09186349 B8=1.10595598 B9=1.09186349 B10=1.09186349 B11=1.10595598 B12=1.09186349 A1=111.49685964 A2=109.82563351 A3=109.82563351 A4=112.81633532 A5=111.49685964 A6=109.82563351 A7=112.81633532 A8=109.82563351 A9=109.82563351 A10=112.81633532 A11=109.82563351 D1=-176.68945553 D2=-57.97189964 D3=62.66932241 D4=125.33864483 D5=176.68945553 D6=-62.66932241 D7=57.97189964 D8=176.68945553 D9=-62.66932241 D10=57.97189964 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H9N1\ESSELMAN\30-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H9N trimethyl amine\\0,1\C, 0.009260631,0.0160398852,0.0409816762\N,0.0360449934,0.06243176,1.4945 123403\C,1.3975187251,0.0160398839,2.0042751002\H,1.3836659637,-0.0069 587764,3.0958084499\H,1.8938893721,-0.890691641,1.6526787216\H,2.00413 53961,0.8846039958,1.6868617615\C,-0.6848684161,1.2183066592,2.0042751 018\H,-0.6978594583,1.1948104851,3.0958084515\H,-0.2359781671,2.177934 1632,1.6868617632\H,-1.7183062749,1.194810486,1.6526787242\H,-1.024464 4676,-0.0069587742,-0.3098022647\H,0.510726354,0.8846039972,-0.4251375 592\H,0.5062057574,-0.8906916397,-0.3098022658\\Version=ES64L-G16RevC. 01\State=1-A1\HF=-174.5312846\RMSD=4.312e-09\RMSF=5.772e-05\Dipole=0.1 05457,0.1826569,-0.0745694\Quadrupole=0.2967636,-0.8902909,0.5935272,- 1.0280193,0.4196871,0.7269194\PG=C03V [C3(N1),3SGV(C1H1),X(H6)]\\@ The archive entry for this job was punched. IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 3 minutes 17.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.8 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 22:46:11 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/390498/Gau-1716516.chk" --------------------- C3H9N trimethyl amine --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.009260631,0.0160398852,0.0409816762 N,0,0.0360449934,0.06243176,1.4945123403 C,0,1.3975187251,0.0160398839,2.0042751002 H,0,1.3836659637,-0.0069587764,3.0958084499 H,0,1.8938893721,-0.890691641,1.6526787216 H,0,2.0041353961,0.8846039958,1.6868617615 C,0,-0.6848684161,1.2183066592,2.0042751018 H,0,-0.6978594583,1.1948104851,3.0958084515 H,0,-0.2359781671,2.1779341632,1.6868617632 H,0,-1.7183062749,1.194810486,1.6526787242 H,0,-1.0244644676,-0.0069587742,-0.3098022647 H,0,0.510726354,0.8846039972,-0.4251375592 H,0,0.5062057574,-0.8906916397,-0.3098022658 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4545 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0919 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.106 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4545 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4545 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0919 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0919 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.106 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0919 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.106 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0919 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 109.8256 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 112.8163 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.8256 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 108.0844 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 108.0709 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 108.0844 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.4969 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 111.4969 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 111.4969 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.8256 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 109.8256 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 112.8163 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 108.0709 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 108.0844 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 108.0844 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 109.8256 calculate D2E/DX2 analytically ! ! A17 A(2,7,9) 112.8163 calculate D2E/DX2 analytically ! ! A18 A(2,7,10) 109.8256 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 108.0844 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 108.0709 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 108.0844 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 176.6895 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,7) -57.9719 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -62.6693 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) 62.6693 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) 57.9719 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,7) -176.6895 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -176.6895 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -57.9719 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 62.6693 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 57.9719 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 176.6895 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -62.6693 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 176.6895 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) -62.6693 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) 57.9719 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,8) -57.9719 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,9) 62.6693 calculate D2E/DX2 analytically ! ! D18 D(3,2,7,10) -176.6895 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 0.009261 0.016040 0.040982 2 7 0 0.036045 0.062432 1.494512 3 6 0 1.397519 0.016040 2.004275 4 1 0 1.383666 -0.006959 3.095808 5 1 0 1.893889 -0.890692 1.652679 6 1 0 2.004135 0.884604 1.686862 7 6 0 -0.684868 1.218307 2.004275 8 1 0 -0.697859 1.194810 3.095808 9 1 0 -0.235978 2.177934 1.686862 10 1 0 -1.718306 1.194810 1.652679 11 1 0 -1.024464 -0.006959 -0.309802 12 1 0 0.510726 0.884604 -0.425138 13 1 0 0.506206 -0.890692 -0.309802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454517 0.000000 3 C 2.404534 1.454517 0.000000 4 H 3.349849 2.094050 1.091863 0.000000 5 H 2.640370 2.094050 1.091863 1.767466 0.000000 6 H 2.728159 2.141575 1.105956 1.779044 1.779044 7 C 2.404534 1.454517 2.404534 2.640370 3.349849 8 H 3.349849 2.094050 2.640370 2.403539 3.626169 9 H 2.728159 2.141575 2.728159 3.063027 3.735501 10 H 2.640370 2.094050 3.349849 3.626169 4.171004 11 H 1.091863 2.094050 3.349849 4.171004 3.626169 12 H 1.105956 2.141575 2.728159 3.735501 3.063027 13 H 1.091863 2.094050 2.640370 3.626169 2.403539 6 7 8 9 10 6 H 0.000000 7 C 2.728159 0.000000 8 H 3.063027 1.091863 0.000000 9 H 2.586660 1.105956 1.779044 0.000000 10 H 3.735501 1.091863 1.767466 1.779044 0.000000 11 H 3.735501 2.640370 3.626169 3.063027 2.403539 12 H 2.586660 2.728159 3.735501 2.586660 3.063027 13 H 3.063027 3.349849 4.171004 3.735501 3.626169 11 12 13 11 H 0.000000 12 H 1.779044 0.000000 13 H 1.767466 1.779044 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 1.388258 -0.060886 2 7 0 -0.000000 0.000000 0.373119 3 6 0 -1.202267 -0.694129 -0.060886 4 1 0 -1.201769 -1.714289 0.328267 5 1 0 -2.085502 -0.183618 0.328267 6 1 0 -1.293330 -0.746705 -1.161832 7 6 0 1.202267 -0.694129 -0.060886 8 1 0 1.201769 -1.714289 0.328267 9 1 0 1.293330 -0.746705 -1.161832 10 1 0 2.085502 -0.183618 0.328267 11 1 0 0.883733 1.897907 0.328267 12 1 0 0.000000 1.493409 -1.161832 13 1 0 -0.883733 1.897907 0.328267 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6996742 8.6996742 4.9243515 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 94 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.4565431374 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= 162 RedAO= T EigKep= 3.87D-04 NBF= 94 68 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 94 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390498/Gau-1716516.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) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (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. SCF Done: E(RB3LYP) = -174.531284650 A.U. after 1 cycles NFock= 1 Conv=0.71D-09 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 162 NOA= 17 NOB= 17 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.17802366D+02 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=130832368. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.64D-14 6.67D-09 XBig12= 3.43D+01 2.46D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.64D-14 6.67D-09 XBig12= 4.56D+00 6.71D-01. 15 vectors produced by pass 2 Test12= 1.64D-14 6.67D-09 XBig12= 3.32D-01 2.21D-01. 15 vectors produced by pass 3 Test12= 1.64D-14 6.67D-09 XBig12= 5.33D-03 2.08D-02. 15 vectors produced by pass 4 Test12= 1.64D-14 6.67D-09 XBig12= 2.99D-05 1.07D-03. 15 vectors produced by pass 5 Test12= 1.64D-14 6.67D-09 XBig12= 1.11D-07 9.73D-05. 10 vectors produced by pass 6 Test12= 1.64D-14 6.67D-09 XBig12= 2.60D-10 3.27D-06. 3 vectors produced by pass 7 Test12= 1.64D-14 6.67D-09 XBig12= 4.50D-13 9.76D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 103 with 15 vectors. Isotropic polarizability for W= 0.000000 49.67 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) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30582 -10.18476 -10.18476 -10.18474 -0.92310 Alpha occ. eigenvalues -- -0.70672 -0.70672 -0.59313 -0.46926 -0.46926 Alpha occ. eigenvalues -- -0.46779 -0.39557 -0.39557 -0.37177 -0.36457 Alpha occ. eigenvalues -- -0.36457 -0.21934 Alpha virt. eigenvalues -- 0.00328 0.02874 0.02874 0.03739 0.05518 Alpha virt. eigenvalues -- 0.05753 0.05753 0.07440 0.07440 0.10629 Alpha virt. eigenvalues -- 0.11810 0.11810 0.13761 0.15138 0.15138 Alpha virt. eigenvalues -- 0.18265 0.19876 0.19876 0.20895 0.22999 Alpha virt. eigenvalues -- 0.23827 0.24745 0.24745 0.26732 0.26732 Alpha virt. eigenvalues -- 0.27307 0.27307 0.33813 0.38386 0.38386 Alpha virt. eigenvalues -- 0.44026 0.46981 0.46981 0.50338 0.50597 Alpha virt. eigenvalues -- 0.50597 0.52803 0.57514 0.57514 0.57855 Alpha virt. eigenvalues -- 0.61428 0.61428 0.61847 0.65218 0.69305 Alpha virt. eigenvalues -- 0.69305 0.70025 0.73293 0.73293 0.75614 Alpha virt. eigenvalues -- 0.75614 0.81786 0.89568 0.89568 0.97723 Alpha virt. eigenvalues -- 0.98658 1.02288 1.02288 1.08313 1.14199 Alpha virt. eigenvalues -- 1.14199 1.17290 1.17290 1.18824 1.20360 Alpha virt. eigenvalues -- 1.32335 1.32335 1.43068 1.46300 1.46300 Alpha virt. eigenvalues -- 1.47326 1.49066 1.49066 1.63731 1.78083 Alpha virt. eigenvalues -- 1.79019 1.79019 1.81318 1.81318 1.88590 Alpha virt. eigenvalues -- 1.88590 1.91895 1.95002 1.95002 1.95700 Alpha virt. eigenvalues -- 2.15057 2.16756 2.16756 2.26953 2.26953 Alpha virt. eigenvalues -- 2.34085 2.34212 2.34651 2.34651 2.35384 Alpha virt. eigenvalues -- 2.35384 2.37648 2.43056 2.45264 2.45264 Alpha virt. eigenvalues -- 2.65669 2.65669 2.71509 2.71509 2.72368 Alpha virt. eigenvalues -- 2.75631 2.84148 2.95352 2.95352 3.15232 Alpha virt. eigenvalues -- 3.15232 3.18441 3.21532 3.30861 3.30861 Alpha virt. eigenvalues -- 3.31474 3.39732 3.39732 3.49185 3.49185 Alpha virt. eigenvalues -- 3.50123 3.50123 3.57320 3.60649 3.74049 Alpha virt. eigenvalues -- 3.75669 3.75669 4.18022 4.18022 4.20263 Alpha virt. eigenvalues -- 4.25179 4.25179 4.25967 4.27790 4.99633 Alpha virt. eigenvalues -- 4.99633 5.22450 5.22450 5.29062 5.50543 Alpha virt. eigenvalues -- 5.50543 23.91165 24.06583 24.06583 35.48032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.949843 0.304195 -0.110464 0.010416 -0.004072 -0.003763 2 N 0.304195 6.656914 0.304195 -0.044757 -0.044757 -0.059650 3 C -0.110464 0.304195 4.949843 0.413815 0.413815 0.407282 4 H 0.010416 -0.044757 0.413815 0.580063 -0.022348 -0.043884 5 H -0.004072 -0.044757 0.413815 -0.022348 0.580063 -0.043884 6 H -0.003763 -0.059650 0.407282 -0.043884 -0.043884 0.624527 7 C -0.110464 0.304195 -0.110464 -0.004072 0.010416 -0.003763 8 H 0.010416 -0.044757 -0.004072 0.005772 0.000469 -0.003243 9 H -0.003763 -0.059650 -0.003763 -0.003243 -0.000940 0.017467 10 H -0.004072 -0.044757 0.010416 0.000469 -0.000402 -0.000940 11 H 0.413815 -0.044757 0.010416 -0.000402 0.000469 -0.000940 12 H 0.407282 -0.059650 -0.003763 -0.000940 -0.003243 0.017467 13 H 0.413815 -0.044757 -0.004072 0.000469 0.005772 -0.003243 7 8 9 10 11 12 1 C -0.110464 0.010416 -0.003763 -0.004072 0.413815 0.407282 2 N 0.304195 -0.044757 -0.059650 -0.044757 -0.044757 -0.059650 3 C -0.110464 -0.004072 -0.003763 0.010416 0.010416 -0.003763 4 H -0.004072 0.005772 -0.003243 0.000469 -0.000402 -0.000940 5 H 0.010416 0.000469 -0.000940 -0.000402 0.000469 -0.003243 6 H -0.003763 -0.003243 0.017467 -0.000940 -0.000940 0.017467 7 C 4.949843 0.413815 0.407282 0.413815 -0.004072 -0.003763 8 H 0.413815 0.580063 -0.043884 -0.022348 0.000469 -0.000940 9 H 0.407282 -0.043884 0.624527 -0.043884 -0.003243 0.017467 10 H 0.413815 -0.022348 -0.043884 0.580063 0.005772 -0.003243 11 H -0.004072 0.000469 -0.003243 0.005772 0.580063 -0.043884 12 H -0.003763 -0.000940 0.017467 -0.003243 -0.043884 0.624527 13 H 0.010416 -0.000402 -0.000940 0.000469 -0.022348 -0.043884 13 1 C 0.413815 2 N -0.044757 3 C -0.004072 4 H 0.000469 5 H 0.005772 6 H -0.003243 7 C 0.010416 8 H -0.000402 9 H -0.000940 10 H 0.000469 11 H -0.022348 12 H -0.043884 13 H 0.580063 Mulliken charges: 1 1 C -0.273183 2 N -0.122008 3 C -0.273183 4 H 0.108642 5 H 0.108642 6 H 0.096567 7 C -0.273183 8 H 0.108642 9 H 0.096567 10 H 0.108642 11 H 0.108642 12 H 0.096567 13 H 0.108642 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040669 2 N -0.122008 3 C 0.040669 7 C 0.040669 APT charges: 1 1 C 0.350926 2 N -0.653103 3 C 0.350924 4 H -0.022354 5 H -0.022354 6 H -0.088515 7 C 0.350924 8 H -0.022354 9 H -0.088515 10 H -0.022354 11 H -0.022354 12 H -0.088514 13 H -0.022354 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.217703 2 N -0.653103 3 C 0.217702 7 C 0.217702 Electronic spatial extent (au): = 324.4676 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5686 Tot= 0.5686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.7301 YY= -26.7301 ZZ= -30.3225 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1975 YY= 1.1975 ZZ= -2.3949 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.0167 ZZZ= -0.9532 XYY= 0.0000 XXY= 1.0167 XXZ= 2.5539 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.5539 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.7500 YYYY= -196.7500 ZZZZ= -66.1834 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.1180 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -65.5833 XXZZ= -44.8363 YYZZ= -44.8363 XXYZ= 1.1180 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.384565431374D+02 E-N=-6.815873154308D+02 KE= 1.737034477213D+02 Symmetry A' KE= 1.295784101734D+02 Symmetry A" KE= 4.412503754796D+01 Exact polarizability: 51.309 -0.000 51.309 0.000 0.000 46.386 Approx polarizability: 65.506 0.000 65.506 0.000 -0.000 66.292 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 --- -8.8502 -0.0207 -0.0128 0.0069 6.1602 6.1682 Low frequencies --- 249.5956 265.9665 265.9672 Diagonal vibrational polarizability: 1.7260767 1.7261025 4.4164013 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 -- 249.5956 265.9665 265.9672 Red. masses -- 1.0145 1.0801 1.0801 Frc consts -- 0.0372 0.0450 0.0450 IR Inten -- 0.0000 0.5168 0.5169 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.02 -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 0.02 0.01 -0.02 -0.02 0.05 4 1 0.15 -0.09 -0.28 0.17 -0.11 -0.35 -0.05 0.03 0.19 5 1 0.00 -0.18 0.28 0.01 -0.21 0.39 -0.01 0.05 -0.02 6 1 -0.17 0.29 0.00 -0.26 0.40 0.02 -0.01 -0.16 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 -0.12 -0.09 -0.21 -0.13 -0.08 -0.33 9 1 -0.17 -0.29 -0.00 0.23 0.28 0.04 0.12 0.34 -0.04 10 1 0.00 0.18 -0.28 -0.01 -0.15 0.33 -0.01 -0.15 0.21 11 1 -0.16 0.08 0.28 0.05 -0.03 -0.18 -0.19 0.09 0.35 12 1 0.34 0.00 0.00 -0.12 -0.09 -0.06 0.48 -0.02 -0.02 13 1 -0.16 -0.08 -0.28 0.05 0.02 0.01 -0.19 -0.09 -0.39 4 5 6 A1 E E Frequencies -- 359.7427 423.0139 423.0143 Red. masses -- 2.2719 2.0640 2.0640 Frc consts -- 0.1732 0.2176 0.2176 IR Inten -- 9.4439 0.0066 0.0065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 -0.06 -0.02 -0.14 -0.01 0.18 -0.01 -0.00 2 7 0.00 0.00 0.27 0.01 -0.12 0.00 -0.12 -0.01 0.00 3 6 0.07 0.04 -0.06 -0.13 0.12 0.00 -0.07 -0.13 0.00 4 1 -0.02 -0.02 -0.22 -0.47 0.13 0.05 0.10 -0.13 0.01 5 1 -0.02 -0.01 -0.22 0.03 0.42 -0.03 -0.13 -0.26 0.05 6 1 0.38 0.22 -0.09 -0.16 0.12 0.00 -0.10 -0.15 0.01 7 6 -0.07 0.04 -0.06 0.14 0.09 0.00 -0.05 0.15 -0.00 8 1 0.02 -0.02 -0.22 0.44 0.11 0.05 0.18 0.15 -0.00 9 1 -0.38 0.22 -0.09 0.17 0.09 0.01 -0.07 0.17 -0.01 10 1 0.02 -0.01 -0.22 -0.00 0.36 -0.02 -0.13 0.33 -0.05 11 1 0.00 0.02 -0.22 -0.03 -0.09 -0.03 0.38 -0.33 -0.05 12 1 0.00 -0.44 -0.09 -0.02 -0.18 -0.01 0.20 -0.02 -0.00 13 1 -0.00 0.02 -0.22 -0.04 -0.15 -0.03 0.38 0.30 0.04 7 8 9 A1 E E Frequencies -- 827.2902 1052.3609 1052.3614 Red. masses -- 3.9575 2.1244 2.1244 Frc consts -- 1.5958 1.3861 1.3861 IR Inten -- 23.6280 23.5854 23.5846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.27 -0.05 -0.03 -0.16 0.08 0.10 -0.05 0.02 2 7 0.00 0.00 0.19 -0.05 0.16 0.00 0.16 0.05 0.00 3 6 -0.23 -0.14 -0.05 -0.09 0.07 -0.02 -0.13 -0.10 -0.08 4 1 -0.28 -0.16 -0.10 0.41 0.12 0.12 -0.17 -0.06 0.01 5 1 -0.27 -0.16 -0.10 -0.34 -0.32 -0.10 0.02 0.04 0.07 6 1 -0.12 -0.07 -0.04 0.03 -0.19 -0.01 -0.28 -0.11 -0.05 7 6 0.23 -0.14 -0.05 0.14 0.00 -0.06 -0.06 0.12 0.06 8 1 0.28 -0.16 -0.10 -0.26 0.07 0.11 -0.36 0.12 0.05 9 1 0.12 -0.07 -0.04 0.13 -0.22 -0.04 -0.25 -0.01 0.04 10 1 0.27 -0.16 -0.10 0.28 -0.25 -0.05 0.20 -0.20 -0.11 11 1 -0.00 0.32 -0.10 0.03 -0.19 -0.01 -0.10 0.41 -0.12 12 1 -0.00 0.14 -0.04 0.05 -0.30 0.05 -0.18 -0.09 0.01 13 1 0.00 0.32 -0.10 0.02 0.06 -0.07 -0.10 -0.45 0.10 10 11 12 A2 E E Frequencies -- 1071.5426 1118.6534 1118.6535 Red. masses -- 1.2076 1.2842 1.2842 Frc consts -- 0.8170 0.9469 0.9469 IR Inten -- 0.0000 6.8489 6.8489 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.00 0.00 0.02 -0.02 -0.04 -0.01 -0.06 -0.10 2 7 -0.00 0.00 0.00 0.05 0.02 0.00 -0.02 0.05 0.00 3 6 -0.04 0.07 0.00 -0.05 -0.03 0.10 -0.02 0.01 0.01 4 1 0.36 0.10 0.08 -0.19 -0.18 -0.29 0.02 -0.01 -0.04 5 1 -0.26 -0.27 -0.08 -0.24 -0.06 -0.29 -0.07 -0.04 -0.04 6 1 0.09 -0.16 0.00 0.50 0.29 0.04 0.07 0.04 0.01 7 6 -0.04 -0.07 -0.00 -0.03 0.03 -0.06 0.05 -0.01 0.08 8 1 0.36 -0.10 -0.08 -0.15 0.13 0.18 0.11 -0.13 -0.23 9 1 0.09 0.16 -0.00 0.31 -0.18 -0.03 -0.39 0.23 0.03 10 1 -0.26 0.27 0.08 -0.12 0.02 0.18 0.22 -0.07 -0.23 11 1 -0.10 0.36 -0.08 -0.03 -0.05 0.11 -0.06 -0.25 0.27 12 1 -0.18 -0.00 0.00 -0.00 0.21 -0.02 0.00 0.54 -0.04 13 1 -0.10 -0.36 0.08 0.02 -0.14 0.11 0.06 -0.21 0.28 13 14 15 A1 E E Frequencies -- 1205.4170 1301.1130 1301.1140 Red. masses -- 1.6037 2.5221 2.5221 Frc consts -- 1.3729 2.5156 2.5156 IR Inten -- 23.0142 11.9761 11.9762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.09 -0.15 -0.01 0.00 0.01 -0.09 0.05 2 7 -0.00 0.00 0.15 0.27 0.02 -0.00 -0.02 0.27 -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 0.13 0.23 0.18 0.04 0.01 -0.41 -0.11 0.01 5 1 0.17 0.03 0.23 -0.17 -0.15 0.02 0.28 0.28 0.00 6 1 -0.33 -0.19 -0.03 0.02 -0.19 -0.03 -0.21 0.28 -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 0.13 0.23 0.23 -0.05 -0.01 0.38 -0.11 0.01 9 1 0.33 -0.19 -0.03 0.04 0.23 0.02 0.21 0.26 -0.02 10 1 -0.17 0.03 0.23 -0.20 0.19 -0.02 -0.26 0.26 0.01 11 1 -0.06 -0.17 0.23 0.12 -0.44 -0.01 -0.01 -0.00 -0.02 12 1 0.00 0.38 -0.03 0.39 -0.01 0.00 -0.02 -0.09 0.03 13 1 0.06 -0.17 0.23 0.12 0.44 0.00 -0.00 -0.06 -0.02 16 17 18 E E A1 Frequencies -- 1441.9146 1441.9147 1481.1095 Red. masses -- 1.1589 1.1589 1.1999 Frc consts -- 1.4197 1.4197 1.5509 IR Inten -- 0.6094 0.6092 0.0095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.00 -0.09 0.02 0.00 0.08 -0.01 2 7 -0.02 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 3 6 -0.08 -0.04 -0.02 -0.02 -0.01 -0.01 -0.07 -0.04 -0.01 4 1 0.41 0.05 0.19 0.12 0.01 0.04 0.35 0.00 0.08 5 1 0.25 0.33 0.18 0.08 0.09 0.07 0.18 0.30 0.08 6 1 0.37 0.22 -0.05 0.12 0.04 -0.01 0.23 0.13 -0.04 7 6 -0.06 0.04 0.02 0.06 -0.03 -0.02 0.07 -0.04 -0.01 8 1 0.31 -0.04 -0.15 -0.30 0.03 0.12 -0.35 0.00 0.08 9 1 0.28 -0.18 0.04 -0.28 0.14 -0.04 -0.23 0.13 -0.04 10 1 0.19 -0.25 -0.13 -0.18 0.23 0.15 -0.18 0.30 0.08 11 1 -0.04 0.09 -0.03 -0.16 0.39 -0.20 0.17 -0.30 0.08 12 1 -0.03 0.11 0.01 0.01 0.44 0.05 -0.00 -0.26 -0.04 13 1 0.03 0.09 -0.06 0.16 0.38 -0.19 -0.17 -0.30 0.08 19 20 21 E E A2 Frequencies -- 1482.4556 1482.4558 1488.2951 Red. masses -- 1.0414 1.0414 1.0468 Frc consts -- 1.3485 1.3485 1.3661 IR Inten -- 8.3203 8.3213 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 -0.01 -0.04 -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 -0.01 -0.01 0.04 -0.00 -0.00 0.01 0.02 -0.03 -0.00 4 1 0.35 -0.14 -0.34 0.08 -0.05 -0.11 0.07 0.08 0.26 5 1 0.05 0.37 -0.34 0.03 0.11 -0.08 -0.11 -0.02 -0.26 6 1 -0.28 -0.16 0.04 -0.07 -0.06 0.01 -0.21 0.36 -0.00 7 6 -0.01 0.00 -0.03 0.01 -0.00 0.03 0.02 0.03 0.00 8 1 0.27 0.10 0.24 -0.25 -0.11 -0.26 0.07 -0.08 -0.26 9 1 -0.21 0.11 -0.03 0.20 -0.13 0.03 -0.21 -0.36 0.00 10 1 0.03 -0.27 0.26 -0.05 0.28 -0.24 -0.11 0.02 0.26 11 1 -0.08 0.05 0.10 -0.30 0.24 0.34 0.03 0.10 -0.26 12 1 -0.02 -0.08 -0.01 0.00 -0.32 -0.04 0.42 -0.00 -0.00 13 1 0.08 0.07 0.08 0.30 0.23 0.34 0.03 -0.10 0.26 22 23 24 A1 E E Frequencies -- 1500.5524 1510.2626 1510.2628 Red. masses -- 1.0511 1.0531 1.0531 Frc consts -- 1.3944 1.4152 1.4152 IR Inten -- 28.1010 10.2905 10.2907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.00 0.01 -0.01 -0.03 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 0.01 0.00 0.03 0.02 -0.02 0.00 -0.00 0.02 0.01 4 1 0.19 -0.10 -0.27 0.14 0.11 0.33 -0.04 -0.06 -0.18 5 1 0.00 0.22 -0.27 -0.16 -0.04 -0.34 0.10 0.05 0.16 6 1 -0.26 -0.15 0.04 -0.24 0.43 0.00 0.14 -0.21 0.01 7 6 -0.01 0.00 0.03 -0.02 -0.02 0.00 -0.00 -0.02 -0.01 8 1 -0.19 -0.10 -0.27 -0.14 0.11 0.31 -0.05 0.07 0.21 9 1 0.26 -0.15 0.04 0.22 0.41 0.00 0.17 0.25 -0.01 10 1 -0.00 0.22 -0.27 0.15 -0.04 -0.32 0.11 -0.06 -0.19 11 1 0.19 -0.11 -0.27 -0.02 0.02 0.03 0.04 0.19 -0.37 12 1 -0.00 0.31 0.04 -0.02 0.02 -0.01 0.55 0.00 -0.00 13 1 -0.19 -0.11 -0.27 0.02 0.03 -0.01 0.04 -0.19 0.37 25 26 27 E E A1 Frequencies -- 2897.0525 2897.0547 2911.3758 Red. masses -- 1.0625 1.0625 1.0637 Frc consts -- 5.2542 5.2542 5.3121 IR Inten -- 52.5983 52.6018 208.5778 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 -0.00 -0.05 0.00 0.00 0.01 -0.01 -0.00 -0.04 4 1 0.00 0.09 -0.06 -0.00 -0.02 0.01 0.00 0.05 -0.03 5 1 0.08 -0.04 -0.06 -0.03 0.01 0.02 0.05 -0.02 -0.03 6 1 0.04 0.03 0.77 -0.01 -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 -0.07 0.04 0.00 -0.06 0.04 -0.00 0.05 -0.03 9 1 0.03 -0.02 -0.56 0.03 -0.02 -0.56 -0.05 0.03 0.57 10 1 0.06 0.03 0.04 0.06 0.03 0.04 -0.05 -0.02 -0.03 11 1 0.02 0.01 0.01 -0.08 -0.05 -0.06 -0.04 -0.03 -0.03 12 1 -0.00 0.01 -0.21 -0.00 -0.05 0.77 -0.00 -0.05 0.57 13 1 -0.03 0.02 0.02 0.08 -0.05 -0.06 0.04 -0.03 -0.03 28 29 30 E E A1 Frequencies -- 3050.4209 3050.4210 3054.3852 Red. masses -- 1.0675 1.0675 1.0662 Frc consts -- 5.8525 5.8525 5.8604 IR Inten -- 34.1549 34.1519 34.3490 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 0.13 -0.05 -0.01 0.38 -0.14 5 1 0.44 -0.27 -0.19 0.12 -0.08 -0.05 0.33 -0.20 -0.14 6 1 -0.01 -0.01 -0.12 -0.00 -0.00 -0.03 -0.01 -0.01 -0.06 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 0.09 0.01 -0.00 -0.09 0.01 -0.01 -0.06 10 1 0.31 0.19 0.14 -0.33 -0.20 -0.14 -0.33 -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 0.03 -0.00 -0.01 0.12 0.00 0.01 -0.06 13 1 -0.13 0.07 0.06 -0.45 0.24 0.19 0.33 -0.18 -0.14 31 32 33 A2 E E Frequencies -- 3090.0074 3094.1532 3094.1532 Red. masses -- 1.1045 1.1034 1.1034 Frc consts -- 6.2133 6.2242 6.2242 IR Inten -- 0.0000 42.3613 42.3628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.00 0.02 -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 0.52 -0.21 0.00 -0.13 0.05 5 1 -0.33 0.19 0.15 -0.44 0.26 0.20 0.13 -0.07 -0.06 6 1 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 0.00 0.01 7 6 0.03 0.05 -0.00 -0.03 -0.05 0.00 -0.03 -0.05 -0.00 8 1 -0.00 -0.38 0.15 -0.00 0.39 -0.15 0.00 0.37 -0.15 9 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 10 1 -0.33 -0.19 -0.15 0.32 0.19 0.15 0.33 0.19 0.15 11 1 0.33 0.19 0.15 -0.11 -0.06 -0.05 0.45 0.26 0.21 12 1 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.00 13 1 0.33 -0.19 -0.15 -0.13 0.08 0.06 0.45 -0.25 -0.20 ------------------- - 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 -- 207.449286 207.449286 366.493171 X -0.156395 0.987695 0.000000 Y 0.987695 0.156395 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.41752 0.41752 0.23633 Rotational constants (GHZ): 8.69967 8.69967 4.92435 Zero-point vibrational energy 314103.8 (Joules/Mol) 75.07261 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 359.11 382.67 382.67 517.59 608.62 (Kelvin) 608.62 1190.29 1514.11 1514.11 1541.71 1609.49 1609.49 1734.33 1872.01 1872.01 2074.59 2074.59 2130.99 2132.92 2132.92 2141.32 2158.96 2172.93 2172.93 4168.21 4168.22 4188.82 4388.88 4388.88 4394.58 4445.83 4451.80 4451.80 Zero-point correction= 0.119636 (Hartree/Particle) Thermal correction to Energy= 0.125102 Thermal correction to Enthalpy= 0.126046 Thermal correction to Gibbs Free Energy= 0.093341 Sum of electronic and zero-point Energies= -174.411649 Sum of electronic and thermal Energies= -174.406183 Sum of electronic and thermal Enthalpies= -174.405238 Sum of electronic and thermal Free Energies= -174.437944 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.503 18.897 68.834 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.149 Rotational 0.889 2.981 22.087 Vibrational 76.725 12.936 8.598 Vibration 1 0.662 1.763 1.733 Vibration 2 0.672 1.735 1.622 Vibration 3 0.672 1.735 1.622 Vibration 4 0.734 1.555 1.123 Vibration 5 0.785 1.420 0.882 Vibration 6 0.785 1.420 0.882 Q Log10(Q) Ln(Q) Total Bot 0.116460D-42 -42.933822 -98.858780 Total V=0 0.124390D+13 12.094784 27.849270 Vib (Bot) 0.435477D-54 -54.361035 -125.170908 Vib (Bot) 1 0.782101D+00 -0.106737 -0.245772 Vib (Bot) 2 0.728122D+00 -0.137796 -0.317286 Vib (Bot) 3 0.728120D+00 -0.137797 -0.317289 Vib (Bot) 4 0.509591D+00 -0.292778 -0.674146 Vib (Bot) 5 0.414133D+00 -0.382861 -0.881569 Vib (Bot) 6 0.414132D+00 -0.382861 -0.881570 Vib (V=0) 0.465128D+01 0.667572 1.537141 Vib (V=0) 1 0.142827D+01 0.154810 0.356462 Vib (V=0) 2 0.138327D+01 0.140906 0.324449 Vib (V=0) 3 0.138327D+01 0.140906 0.324448 Vib (V=0) 4 0.121392D+01 0.084190 0.193856 Vib (V=0) 5 0.114923D+01 0.060409 0.139096 Vib (V=0) 6 0.114923D+01 0.060409 0.139096 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178461D+08 7.251543 16.697295 Rotational 0.149854D+05 4.175669 9.614834 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069220 -0.000119893 0.000003830 2 7 0.000105605 0.000182913 -0.000074674 3 6 -0.000026685 -0.000119893 0.000063985 4 1 0.000003487 0.000055325 0.000003222 5 1 0.000020396 0.000026039 -0.000044603 6 1 -0.000009795 -0.000030272 0.000015075 7 6 -0.000090488 -0.000083056 0.000063985 8 1 0.000046169 0.000030683 0.000003222 9 1 -0.000021319 -0.000023619 0.000015075 10 1 0.000012352 0.000030683 -0.000044603 11 1 -0.000001875 0.000055325 -0.000004362 12 1 -0.000017477 -0.000030272 0.000004210 13 1 0.000048850 0.000026039 -0.000004362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182913 RMS 0.000057723 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048553 RMS 0.000024106 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 --- 0.00440 0.00496 0.00496 0.02051 0.06134 Eigenvalues --- 0.06134 0.06169 0.06195 0.06246 0.06246 Eigenvalues --- 0.12423 0.12423 0.13509 0.14815 0.14815 Eigenvalues --- 0.16001 0.16265 0.16975 0.16975 0.19934 Eigenvalues --- 0.19934 0.29591 0.29591 0.29916 0.33073 Eigenvalues --- 0.33073 0.33078 0.33417 0.33417 0.33447 Eigenvalues --- 0.35714 0.35714 0.36575 Angle between quadratic step and forces= 35.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056593 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74864 0.00000 0.00000 -0.00022 -0.00022 2.74842 R2 2.06332 0.00000 0.00000 -0.00001 -0.00001 2.06332 R3 2.08995 -0.00003 0.00000 -0.00002 -0.00002 2.08994 R4 2.06332 0.00000 0.00000 -0.00001 -0.00001 2.06332 R5 2.74864 0.00000 0.00000 -0.00022 -0.00022 2.74842 R6 2.74864 0.00000 0.00000 -0.00022 -0.00022 2.74842 R7 2.06332 0.00000 0.00000 -0.00001 -0.00001 2.06332 R8 2.06332 0.00000 0.00000 -0.00001 -0.00001 2.06332 R9 2.08995 -0.00003 0.00000 -0.00002 -0.00002 2.08994 R10 2.06332 0.00000 0.00000 -0.00001 -0.00001 2.06332 R11 2.08995 -0.00003 0.00000 -0.00002 -0.00002 2.08994 R12 2.06332 0.00000 0.00000 -0.00001 -0.00001 2.06332 A1 1.91682 0.00001 0.00000 0.00010 0.00010 1.91692 A2 1.96902 -0.00000 0.00000 -0.00000 -0.00000 1.96902 A3 1.91682 0.00001 0.00000 0.00010 0.00010 1.91692 A4 1.88643 -0.00003 0.00000 -0.00040 -0.00040 1.88603 A5 1.88619 0.00004 0.00000 0.00063 0.00063 1.88682 A6 1.88643 -0.00003 0.00000 -0.00040 -0.00040 1.88603 A7 1.94599 0.00001 0.00000 0.00067 0.00067 1.94666 A8 1.94599 0.00001 0.00000 0.00067 0.00067 1.94666 A9 1.94599 0.00001 0.00000 0.00067 0.00067 1.94666 A10 1.91682 0.00001 0.00000 0.00010 0.00010 1.91692 A11 1.91682 0.00001 0.00000 0.00010 0.00010 1.91692 A12 1.96902 -0.00000 0.00000 -0.00000 -0.00000 1.96902 A13 1.88619 0.00004 0.00000 0.00063 0.00063 1.88682 A14 1.88643 -0.00003 0.00000 -0.00040 -0.00040 1.88603 A15 1.88643 -0.00003 0.00000 -0.00040 -0.00040 1.88603 A16 1.91682 0.00001 0.00000 0.00010 0.00010 1.91692 A17 1.96902 -0.00000 0.00000 -0.00000 -0.00000 1.96902 A18 1.91682 0.00001 0.00000 0.00010 0.00010 1.91692 A19 1.88643 -0.00003 0.00000 -0.00040 -0.00040 1.88603 A20 1.88619 0.00004 0.00000 0.00063 0.00063 1.88682 A21 1.88643 -0.00003 0.00000 -0.00040 -0.00040 1.88603 D1 3.08381 0.00001 0.00000 -0.00052 -0.00052 3.08330 D2 -1.01180 0.00005 0.00000 0.00140 0.00140 -1.01040 D3 -1.09379 -0.00002 0.00000 -0.00096 -0.00096 -1.09474 D4 1.09379 0.00002 0.00000 0.00096 0.00096 1.09474 D5 1.01180 -0.00005 0.00000 -0.00140 -0.00140 1.01040 D6 -3.08381 -0.00001 0.00000 0.00052 0.00052 -3.08330 D7 -3.08381 -0.00001 0.00000 0.00052 0.00052 -3.08330 D8 -1.01180 0.00005 0.00000 0.00140 0.00140 -1.01040 D9 1.09379 0.00002 0.00000 0.00096 0.00096 1.09474 D10 1.01180 -0.00005 0.00000 -0.00140 -0.00140 1.01040 D11 3.08381 0.00001 0.00000 -0.00052 -0.00052 3.08330 D12 -1.09379 -0.00002 0.00000 -0.00096 -0.00096 -1.09474 D13 3.08381 0.00001 0.00000 -0.00052 -0.00052 3.08330 D14 -1.09379 -0.00002 0.00000 -0.00096 -0.00096 -1.09474 D15 1.01180 -0.00005 0.00000 -0.00140 -0.00140 1.01040 D16 -1.01180 0.00005 0.00000 0.00140 0.00140 -1.01040 D17 1.09379 0.00002 0.00000 0.00096 0.00096 1.09474 D18 -3.08381 -0.00001 0.00000 0.00052 0.00052 -3.08330 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001699 0.001800 YES RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-3.310536D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4545 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,12) 1.106 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4545 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4545 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0919 -DE/DX = 0.0 ! ! R9 R(3,6) 1.106 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R11 R(7,9) 1.106 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,11) 109.8256 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.8163 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.8256 -DE/DX = 0.0 ! ! A4 A(11,1,12) 108.0844 -DE/DX = 0.0 ! ! A5 A(11,1,13) 108.0709 -DE/DX = 0.0 ! ! A6 A(12,1,13) 108.0844 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4969 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.4969 -DE/DX = 0.0 ! ! A9 A(3,2,7) 111.4969 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.8256 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.8256 -DE/DX = 0.0 ! ! A12 A(2,3,6) 112.8163 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.0709 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.0844 -DE/DX = 0.0 ! ! A15 A(5,3,6) 108.0844 -DE/DX = 0.0 ! ! A16 A(2,7,8) 109.8256 -DE/DX = 0.0 ! ! A17 A(2,7,9) 112.8163 -DE/DX = 0.0 ! ! A18 A(2,7,10) 109.8256 -DE/DX = 0.0 ! ! A19 A(8,7,9) 108.0844 -DE/DX = 0.0 ! ! A20 A(8,7,10) 108.0709 -DE/DX = 0.0 ! ! A21 A(9,7,10) 108.0844 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 176.6895 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) -57.9719 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -62.6693 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 62.6693 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 57.9719 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) -176.6895 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -176.6895 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -57.9719 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 62.6693 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 57.9719 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 176.6895 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -62.6693 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 176.6895 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -62.6693 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) 57.9719 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) -57.9719 -DE/DX = 0.0 ! ! D17 D(3,2,7,9) 62.6693 -DE/DX = 0.0 ! ! D18 D(3,2,7,10) -176.6895 -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 0.223708D+00 0.568609D+00 0.189668D+01 x 0.105457D+00 0.268045D+00 0.894102D+00 y 0.182657D+00 0.464267D+00 0.154863D+01 z -0.745693D-01 -0.189536D+00 -0.632225D+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 0.496683D+02 0.736008D+01 0.818920D+01 aniso 0.492281D+01 0.729485D+00 0.811662D+00 xx 0.502153D+02 0.744113D+01 0.827938D+01 yx -0.189469D+01 -0.280764D+00 -0.312392D+00 yy 0.480275D+02 0.711694D+01 0.791866D+01 zx 0.773648D+00 0.114643D+00 0.127557D+00 zy 0.134000D+01 0.198567D+00 0.220936D+00 zz 0.507622D+02 0.752218D+01 0.836955D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.04234087 -0.07333654 0.00718371 7 1.35405466 -2.34529148 -0.81296715 6 3.97748225 -2.34529148 0.00718371 1 4.94057915 -4.01530456 -0.72820894 1 4.94057915 -0.67527839 -0.72820894 1 4.17618875 -2.34529148 2.08766997 6 0.04234087 -4.61724641 0.00718371 1 1.00706618 -6.28631933 -0.72820894 1 -0.05701238 -4.78933129 2.08766997 1 -1.88548133 -4.61630625 -0.72820894 1 -1.88548133 -0.07427671 -0.72820894 1 -0.05701238 0.09874833 2.08766997 1 1.00706618 1.59573638 -0.72820894 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.223708D+00 0.568609D+00 0.189668D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.223708D+00 0.568609D+00 0.189668D+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 0.496683D+02 0.736008D+01 0.818920D+01 aniso 0.492281D+01 0.729485D+00 0.811662D+00 xx 0.513092D+02 0.760324D+01 0.845974D+01 yx -0.739947D-04 -0.109649D-04 -0.122001D-04 yy 0.513093D+02 0.760325D+01 0.845976D+01 zx 0.115312D-03 0.170874D-04 0.190123D-04 zy -0.199690D-03 -0.295911D-04 -0.329245D-04 zz 0.463864D+02 0.687376D+01 0.764809D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H9N1\ESSELMAN\30-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C3H9N trimethyl amine\\0,1\C,0.009260631,0.0160398852,0.0 409816762\N,0.0360449934,0.06243176,1.4945123403\C,1.3975187251,0.0160 398839,2.0042751002\H,1.3836659637,-0.0069587764,3.0958084499\H,1.8938 893721,-0.890691641,1.6526787216\H,2.0041353961,0.8846039958,1.6868617 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LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 4 minutes 12.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 22:46:27 2026.