Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385319/Gau-505538.inp" -scrdir="/scratch/webmo-1704971/385319/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 505539. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahydrofuran) Tem perature=298 ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,112=298000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=20,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=20,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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; ------------------------------- C2H7N dimethyl amine (THF, 298) ------------------------------- 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 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.45712 B2 1.45712 B3 1.09143 B4 1.0933 B5 1.10304 B6 1.01369 B7 1.09143 B8 1.10304 B9 1.0933 A1 113.13992 A2 109.73731 A3 109.37575 A4 113.86616 A5 109.69648 A6 109.73731 A7 113.86616 A8 109.37575 D1 176.58074 D2 -65.52678 D3 54.86323 D4 122.83966 D5 -176.58074 D6 -54.86323 D7 65.52678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4571 estimate D2E/DX2 ! ! R2 R(1,8) 1.0914 estimate D2E/DX2 ! ! R3 R(1,9) 1.103 estimate D2E/DX2 ! ! R4 R(1,10) 1.0933 estimate D2E/DX2 ! ! R5 R(2,3) 1.4571 estimate D2E/DX2 ! ! R6 R(2,7) 1.0137 estimate D2E/DX2 ! ! R7 R(3,4) 1.0914 estimate D2E/DX2 ! ! R8 R(3,5) 1.0933 estimate D2E/DX2 ! ! R9 R(3,6) 1.103 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.7373 estimate D2E/DX2 ! ! A2 A(2,1,9) 113.8662 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.3757 estimate D2E/DX2 ! ! A4 A(8,1,9) 108.4149 estimate D2E/DX2 ! ! A5 A(8,1,10) 107.6591 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.5894 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.1399 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.6965 estimate D2E/DX2 ! ! A9 A(3,2,7) 109.6965 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.7373 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.3757 estimate D2E/DX2 ! ! A12 A(2,3,6) 113.8662 estimate D2E/DX2 ! ! A13 A(4,3,5) 107.6591 estimate D2E/DX2 ! ! A14 A(4,3,6) 108.4149 estimate D2E/DX2 ! ! A15 A(5,3,6) 107.5894 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -176.5807 estimate D2E/DX2 ! ! D2 D(8,1,2,7) -53.7411 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -54.8632 estimate D2E/DX2 ! ! D4 D(9,1,2,7) 67.9764 estimate D2E/DX2 ! ! D5 D(10,1,2,3) 65.5268 estimate D2E/DX2 ! ! D6 D(10,1,2,7) -171.6336 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 176.5807 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -65.5268 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 54.8632 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 53.7411 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 171.6336 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -67.9764 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= 46 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 1.457121 3 6 0 1.339893 0.000000 2.029738 4 1 0 1.275833 0.061271 3.117567 5 1 0 1.841334 -0.938716 1.779384 6 1 0 1.978423 0.824914 1.671277 7 1 0 -0.517550 0.801861 1.798772 8 1 0 -1.025485 0.061271 -0.368587 9 1 0 0.580550 0.824914 -0.446292 10 1 0 0.427268 -0.938716 -0.362716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457121 0.000000 3 C 2.432108 1.457121 0.000000 4 H 3.369084 2.094895 1.091435 0.000000 5 H 2.727253 2.091782 1.093302 1.763661 0.000000 6 H 2.718052 2.154183 1.103040 1.780039 1.772250 7 H 2.036276 1.013689 2.036276 2.346043 2.931607 8 H 1.091435 2.094895 3.369084 4.177240 3.719194 9 H 1.103040 2.154183 2.718052 3.710480 3.107024 10 H 1.093302 2.091782 2.727253 3.719194 2.566744 6 7 8 9 10 6 H 0.000000 7 H 2.499334 0.000000 8 H 3.710480 2.346043 0.000000 9 H 2.537350 2.499334 1.780039 0.000000 10 H 3.107024 2.931607 1.763661 1.772250 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026800 -0.222083 1.216054 2 7 0 0.026800 0.580672 0.000000 3 6 0 0.026800 -0.222083 -1.216054 4 1 0 -0.034471 0.430684 -2.088620 5 1 0 0.965516 -0.778490 -1.283372 6 1 0 -0.798114 -0.952457 -1.268675 7 1 0 -0.775061 1.200820 0.000000 8 1 0 -0.034471 0.430684 2.088620 9 1 0 -0.798114 -0.952457 1.268675 10 1 0 0.965516 -0.778490 1.283372 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7769379 9.2682717 8.1908977 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 84.0408620319 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.026800 -0.222083 1.216054 2 N 2 1.8300 1.100 0.026800 0.580672 0.000000 3 C 3 1.9255 1.100 0.026800 -0.222083 -1.216054 4 H 4 1.4430 1.100 -0.034471 0.430684 -2.088620 5 H 5 1.4430 1.100 0.965516 -0.778490 -1.283372 6 H 6 1.4430 1.100 -0.798114 -0.952457 -1.268675 7 H 7 1.4430 1.100 -0.775061 1.200820 0.000000 8 H 8 1.4430 1.100 -0.034471 0.430684 2.088620 9 H 9 1.4430 1.100 -0.798114 -0.952457 1.268675 10 H 10 1.4430 1.100 0.965516 -0.778490 1.283372 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 6.48D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 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 (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=44390339. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2187948. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 801 36. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 723 259. Error on total polarization charges = 0.01097 SCF Done: E(RB3LYP) = -135.215116486 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.29997 -10.18355 -10.18354 -0.90156 -0.70229 Alpha occ. eigenvalues -- -0.62964 -0.49158 -0.44468 -0.43910 -0.38906 Alpha occ. eigenvalues -- -0.36818 -0.36564 -0.23115 Alpha virt. eigenvalues -- 0.00551 0.02915 0.03089 0.04092 0.06114 Alpha virt. eigenvalues -- 0.07074 0.08026 0.11281 0.11395 0.13272 Alpha virt. eigenvalues -- 0.15578 0.16824 0.17635 0.20494 0.20773 Alpha virt. eigenvalues -- 0.21884 0.23033 0.23331 0.24441 0.27044 Alpha virt. eigenvalues -- 0.28147 0.39245 0.40680 0.43959 0.47244 Alpha virt. eigenvalues -- 0.48341 0.51244 0.54586 0.56913 0.57896 Alpha virt. eigenvalues -- 0.61500 0.61535 0.64841 0.67000 0.68539 Alpha virt. eigenvalues -- 0.71430 0.72426 0.75572 0.78871 0.82268 Alpha virt. eigenvalues -- 0.88918 0.95033 0.99366 1.01442 1.07764 Alpha virt. eigenvalues -- 1.09114 1.16415 1.20026 1.24179 1.27654 Alpha virt. eigenvalues -- 1.33853 1.37937 1.44821 1.47024 1.48515 Alpha virt. eigenvalues -- 1.66730 1.74412 1.76324 1.78487 1.81970 Alpha virt. eigenvalues -- 1.84774 1.91547 1.93058 1.98209 2.01095 Alpha virt. eigenvalues -- 2.13848 2.16936 2.19165 2.27618 2.30569 Alpha virt. eigenvalues -- 2.31798 2.34090 2.36307 2.43359 2.43531 Alpha virt. eigenvalues -- 2.62948 2.65202 2.66089 2.69208 2.69542 Alpha virt. eigenvalues -- 2.73024 2.86324 2.90009 3.14853 3.22676 Alpha virt. eigenvalues -- 3.22783 3.26363 3.34721 3.35243 3.38634 Alpha virt. eigenvalues -- 3.45129 3.48271 3.56820 3.60838 3.62054 Alpha virt. eigenvalues -- 4.12710 4.17831 4.22354 4.24253 4.24986 Alpha virt. eigenvalues -- 4.89184 4.98108 5.08552 5.15587 5.19586 Alpha virt. eigenvalues -- 5.31885 5.36675 23.95304 24.03910 35.55424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860440 0.288808 -0.110758 0.011130 -0.005624 0.000074 2 N 0.288808 6.700913 0.288808 -0.033832 -0.045266 -0.074089 3 C -0.110758 0.288808 4.860440 0.407205 0.420386 0.418987 4 H 0.011130 -0.033832 0.407205 0.568573 -0.024620 -0.034545 5 H -0.005624 -0.045266 0.420386 -0.024620 0.579682 -0.048492 6 H 0.000074 -0.074089 0.418987 -0.034545 -0.048492 0.634983 7 H -0.037081 0.373580 -0.037081 -0.007658 0.007970 -0.004510 8 H 0.407205 -0.033832 0.011130 -0.000394 0.000056 -0.000370 9 H 0.418987 -0.074089 0.000074 -0.000370 -0.003661 0.017655 10 H 0.420386 -0.045266 -0.005624 0.000056 0.006129 -0.003661 7 8 9 10 1 C -0.037081 0.407205 0.418987 0.420386 2 N 0.373580 -0.033832 -0.074089 -0.045266 3 C -0.037081 0.011130 0.000074 -0.005624 4 H -0.007658 -0.000394 -0.000370 0.000056 5 H 0.007970 0.000056 -0.003661 0.006129 6 H -0.004510 -0.000370 0.017655 -0.003661 7 H 0.499829 -0.007658 -0.004510 0.007970 8 H -0.007658 0.568573 -0.034545 -0.024620 9 H -0.004510 -0.034545 0.634983 -0.048492 10 H 0.007970 -0.024620 -0.048492 0.579682 Mulliken charges: 1 1 C -0.253567 2 N -0.345735 3 C -0.253567 4 H 0.114454 5 H 0.113439 6 H 0.093967 7 H 0.209148 8 H 0.114454 9 H 0.093967 10 H 0.113439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068294 2 N -0.136587 3 C 0.068294 Electronic spatial extent (au): = 205.7889 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1777 Y= -0.5185 Z= 0.0000 Tot= 1.2868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1546 YY= -21.8394 ZZ= -19.9129 XY= -2.3710 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1856 YY= -0.8704 ZZ= 1.0561 XY= -2.3710 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1248 YYY= 1.3596 ZZZ= 0.0000 XYY= -2.8134 XXY= -0.2784 XXZ= 0.0000 XZZ= 0.1222 YZZ= 2.0616 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.2505 YYYY= -63.5067 ZZZZ= -183.4723 XXXY= -1.6371 XXXZ= 0.0000 YYYX= -3.2847 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -15.9351 XXZZ= -39.1444 YYZZ= -40.6314 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6055 N-N= 8.404086203190D+01 E-N=-4.819667736838D+02 KE= 1.345739016578D+02 Symmetry A' KE= 9.253722327687D+01 Symmetry A" KE= 4.203667838095D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000033567 -0.000044696 -0.001454588 2 7 -0.001434787 -0.000868530 0.000947147 3 6 0.001350755 -0.000044696 0.000540755 4 1 0.000057247 0.000289156 -0.000052425 5 1 0.000202279 0.000051034 -0.000154288 6 1 -0.000641917 -0.000227162 0.000058892 7 1 0.000447199 0.000731864 -0.000295210 8 1 0.000070705 0.000289156 -0.000032039 9 1 -0.000306414 -0.000227162 0.000567130 10 1 0.000221367 0.000051034 -0.000125373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454588 RMS 0.000577895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001045322 RMS 0.000396472 Search for a local minimum. Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00936 0.00936 0.02799 0.07051 0.07051 Eigenvalues --- 0.07595 0.07595 0.11244 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.23340 Eigenvalues --- 0.33348 0.33348 0.34434 0.34434 0.34647 Eigenvalues --- 0.34647 0.37327 0.37327 0.45360 RFO step: Lambda=-5.62100001D-05 EMin= 9.36173113D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00667856 RMS(Int)= 0.00005107 Iteration 2 RMS(Cart)= 0.00005220 RMS(Int)= 0.00002259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002259 ClnCor: largest displacement from symmetrization is 2.87D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75356 0.00105 0.00000 0.00280 0.00280 2.75636 R2 2.06251 -0.00004 0.00000 -0.00011 -0.00011 2.06240 R3 2.08444 -0.00056 0.00000 -0.00168 -0.00168 2.08276 R4 2.06604 0.00008 0.00000 0.00024 0.00024 2.06628 R5 2.75356 0.00105 0.00000 0.00280 0.00280 2.75636 R6 1.91559 0.00025 0.00000 0.00055 0.00055 1.91614 R7 2.06251 -0.00004 0.00000 -0.00011 -0.00011 2.06240 R8 2.06604 0.00008 0.00000 0.00024 0.00024 2.06628 R9 2.08444 -0.00056 0.00000 -0.00168 -0.00168 2.08276 A1 1.91528 0.00017 0.00000 0.00128 0.00127 1.91655 A2 1.98734 -0.00071 0.00000 -0.00547 -0.00547 1.98187 A3 1.90897 0.00033 0.00000 0.00284 0.00284 1.91180 A4 1.89220 0.00003 0.00000 -0.00128 -0.00128 1.89091 A5 1.87901 0.00012 0.00000 0.00287 0.00286 1.88186 A6 1.87779 0.00010 0.00000 0.00016 0.00016 1.87795 A7 1.97466 -0.00040 0.00000 -0.00449 -0.00454 1.97012 A8 1.91456 -0.00012 0.00000 -0.00731 -0.00739 1.90717 A9 1.91456 -0.00012 0.00000 -0.00731 -0.00739 1.90717 A10 1.91528 0.00017 0.00000 0.00128 0.00127 1.91655 A11 1.90897 0.00033 0.00000 0.00284 0.00284 1.91180 A12 1.98734 -0.00071 0.00000 -0.00547 -0.00547 1.98187 A13 1.87901 0.00012 0.00000 0.00287 0.00286 1.88186 A14 1.89220 0.00003 0.00000 -0.00128 -0.00128 1.89091 A15 1.87779 0.00010 0.00000 0.00016 0.00016 1.87795 D1 -3.08192 0.00050 0.00000 0.01061 0.01060 -3.07132 D2 -0.93796 -0.00002 0.00000 -0.00742 -0.00740 -0.94536 D3 -0.95754 0.00017 0.00000 0.00610 0.00609 -0.95146 D4 1.18641 -0.00035 0.00000 -0.01193 -0.01191 1.17450 D5 1.14366 0.00005 0.00000 0.00470 0.00468 1.14834 D6 -2.99557 -0.00046 0.00000 -0.01333 -0.01332 -3.00889 D7 3.08192 -0.00050 0.00000 -0.01061 -0.01060 3.07132 D8 -1.14366 -0.00005 0.00000 -0.00470 -0.00468 -1.14834 D9 0.95754 -0.00017 0.00000 -0.00610 -0.00609 0.95146 D10 0.93796 0.00002 0.00000 0.00742 0.00740 0.94536 D11 2.99557 0.00046 0.00000 0.01333 0.01332 3.00889 D12 -1.18641 0.00035 0.00000 0.01193 0.01191 -1.17450 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.020315 0.001800 NO RMS Displacement 0.006698 0.001200 NO Predicted change in Energy=-2.791310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000538 -0.002126 0.001065 2 7 0 -0.003842 -0.006517 1.459658 3 6 0 1.338702 -0.002126 2.029814 4 1 0 1.278456 0.066436 3.117366 5 1 0 1.844704 -0.938968 1.781059 6 1 0 1.969582 0.824526 1.664609 7 1 0 -0.512787 0.803578 1.795628 8 1 0 -1.024269 0.066436 -0.370919 9 1 0 0.583208 0.824526 -0.435542 10 1 0 0.427052 -0.938968 -0.366473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458603 0.000000 3 C 2.430923 1.458603 0.000000 4 H 3.369252 2.097047 1.091375 0.000000 5 H 2.729647 2.095206 1.093431 1.765557 0.000000 6 H 2.707786 2.151056 1.102151 1.778443 1.771741 7 H 2.032736 1.013980 2.032736 2.344978 2.931628 8 H 1.091375 2.097047 3.369252 4.179794 3.724628 9 H 1.102151 2.151056 2.707786 3.698814 3.100742 10 H 1.093431 2.095206 2.729647 3.724628 2.573253 6 7 8 9 10 6 H 0.000000 7 H 2.485913 0.000000 8 H 3.698814 2.344978 0.000000 9 H 2.516479 2.485913 1.778443 0.000000 10 H 3.100742 2.931628 1.765557 1.771741 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027815 -0.222360 1.215462 2 7 0 0.027815 0.583975 -0.000000 3 6 0 0.027815 -0.222360 -1.215462 4 1 0 -0.044282 0.426688 -2.089897 5 1 0 0.967690 -0.776582 -1.286626 6 1 0 -0.794861 -0.954557 -1.258239 7 1 0 -0.785589 1.189391 -0.000000 8 1 0 -0.044282 0.426688 2.089897 9 1 0 -0.794861 -0.954557 1.258239 10 1 0 0.967690 -0.776582 1.286626 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6789336 9.2759326 8.1954294 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 84.0295096755 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.027815 -0.222360 1.215462 2 N 2 1.8300 1.100 0.027815 0.583975 -0.000000 3 C 3 1.9255 1.100 0.027815 -0.222360 -1.215462 4 H 4 1.4430 1.100 -0.044282 0.426688 -2.089897 5 H 5 1.4430 1.100 0.967690 -0.776582 -1.286626 6 H 6 1.4430 1.100 -0.794861 -0.954557 -1.258239 7 H 7 1.4430 1.100 -0.785589 1.189391 0.000000 8 H 8 1.4430 1.100 -0.044282 0.426688 2.089897 9 H 9 1.4430 1.100 -0.794861 -0.954557 1.258239 10 H 10 1.4430 1.100 0.967690 -0.776582 1.286626 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 6.47D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385319/Gau-505539.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000000 0.000000 -0.001989 Ang= -0.23 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=44390339. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2147148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 732 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 810 491. Error on total polarization charges = 0.01096 SCF Done: E(RB3LYP) = -135.215152731 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000191486 0.000063219 -0.001012623 2 7 -0.000972824 -0.000686619 0.000642192 3 6 0.001006406 0.000063219 0.000221858 4 1 -0.000075392 0.000010633 -0.000045827 5 1 -0.000110916 0.000083625 -0.000041938 6 1 -0.000071593 -0.000010016 0.000005846 7 1 0.000058855 0.000391696 -0.000038852 8 1 0.000012513 0.000010633 0.000087336 9 1 -0.000033511 -0.000010016 0.000063536 10 1 -0.000005024 0.000083625 0.000118473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012623 RMS 0.000373685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744484 RMS 0.000202982 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.62D-05 DEPred=-2.79D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 5.0454D-01 1.0987D-01 Trust test= 1.30D+00 RLast= 3.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00919 0.00936 0.02098 0.07091 0.07105 Eigenvalues --- 0.07571 0.07843 0.11137 0.15676 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17047 0.23184 Eigenvalues --- 0.32526 0.33348 0.34434 0.34521 0.34647 Eigenvalues --- 0.34669 0.35386 0.37327 0.45313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.24660633D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54220 -0.54220 Iteration 1 RMS(Cart)= 0.00254894 RMS(Int)= 0.00002432 Iteration 2 RMS(Cart)= 0.00001590 RMS(Int)= 0.00002047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002047 ClnCor: largest displacement from symmetrization is 4.40D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75636 0.00074 0.00152 0.00157 0.00309 2.75945 R2 2.06240 -0.00004 -0.00006 -0.00012 -0.00018 2.06222 R3 2.08276 -0.00005 -0.00091 0.00051 -0.00040 2.08236 R4 2.06628 -0.00011 0.00013 -0.00056 -0.00043 2.06586 R5 2.75636 0.00074 0.00152 0.00157 0.00309 2.75945 R6 1.91614 0.00027 0.00030 0.00059 0.00089 1.91703 R7 2.06240 -0.00004 -0.00006 -0.00012 -0.00018 2.06222 R8 2.06628 -0.00011 0.00013 -0.00056 -0.00043 2.06586 R9 2.08276 -0.00005 -0.00091 0.00051 -0.00040 2.08236 A1 1.91655 -0.00008 0.00069 -0.00126 -0.00058 1.91597 A2 1.98187 -0.00004 -0.00296 0.00199 -0.00098 1.98089 A3 1.91180 -0.00009 0.00154 -0.00194 -0.00041 1.91140 A4 1.89091 0.00006 -0.00070 0.00097 0.00027 1.89118 A5 1.88186 0.00009 0.00155 -0.00032 0.00123 1.88309 A6 1.87795 0.00007 0.00009 0.00052 0.00061 1.87856 A7 1.97012 -0.00033 -0.00246 -0.00128 -0.00379 1.96633 A8 1.90717 0.00002 -0.00401 0.00017 -0.00392 1.90326 A9 1.90717 0.00002 -0.00401 0.00017 -0.00392 1.90326 A10 1.91655 -0.00008 0.00069 -0.00126 -0.00058 1.91597 A11 1.91180 -0.00009 0.00154 -0.00194 -0.00041 1.91140 A12 1.98187 -0.00004 -0.00296 0.00199 -0.00098 1.98089 A13 1.88186 0.00009 0.00155 -0.00032 0.00123 1.88309 A14 1.89091 0.00006 -0.00070 0.00097 0.00027 1.89118 A15 1.87795 0.00007 0.00009 0.00052 0.00061 1.87856 D1 -3.07132 0.00008 0.00575 -0.00244 0.00329 -3.06803 D2 -0.94536 -0.00009 -0.00401 -0.00297 -0.00697 -0.95233 D3 -0.95146 0.00007 0.00330 -0.00074 0.00255 -0.94891 D4 1.17450 -0.00011 -0.00646 -0.00127 -0.00772 1.16678 D5 1.14834 0.00007 0.00254 -0.00014 0.00238 1.15072 D6 -3.00889 -0.00011 -0.00722 -0.00067 -0.00788 -3.01677 D7 3.07132 -0.00008 -0.00575 0.00244 -0.00329 3.06803 D8 -1.14834 -0.00007 -0.00254 0.00014 -0.00238 -1.15072 D9 0.95146 -0.00007 -0.00330 0.00074 -0.00255 0.94891 D10 0.94536 0.00009 0.00401 0.00297 0.00697 0.95233 D11 3.00889 0.00011 0.00722 0.00067 0.00788 3.01677 D12 -1.17450 0.00011 0.00646 0.00127 0.00772 -1.16678 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.007051 0.001800 NO RMS Displacement 0.002558 0.001200 NO Predicted change in Energy=-6.226065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000534 -0.002738 0.001265 2 7 0 -0.006594 -0.009526 1.461474 3 6 0 1.338520 -0.002738 2.029731 4 1 0 1.279616 0.067307 3.117168 5 1 0 1.845019 -0.938895 1.780401 6 1 0 1.966560 0.824753 1.662185 7 1 0 -0.510717 0.805471 1.794262 8 1 0 -1.023632 0.067307 -0.371908 9 1 0 0.584248 0.824753 -0.431810 10 1 0 0.427780 -0.938895 -0.366503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460237 0.000000 3 C 2.430584 1.460237 0.000000 4 H 3.369353 2.097990 1.091281 0.000000 5 H 2.729061 2.096166 1.093204 1.766088 0.000000 6 H 2.704229 2.151660 1.101938 1.778368 1.771779 7 H 2.031828 1.014449 2.031828 2.345263 2.931295 8 H 1.091281 2.097990 3.369353 4.180742 3.724786 9 H 1.101938 2.151660 2.704229 3.694930 3.097398 10 H 1.093204 2.096166 2.729061 3.724786 2.572501 6 7 8 9 10 6 H 0.000000 7 H 2.480870 0.000000 8 H 3.694930 2.345263 0.000000 9 H 2.509104 2.480870 1.778368 0.000000 10 H 3.097398 2.931295 1.766088 1.771779 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028157 -0.222975 1.215292 2 7 0 0.028157 0.586567 0.000000 3 6 0 0.028157 -0.222975 -1.215292 4 1 0 -0.047320 0.424662 -2.090371 5 1 0 0.968976 -0.775171 -1.286251 6 1 0 -0.793213 -0.956512 -1.254552 7 1 0 -0.791875 1.183772 0.000000 8 1 0 -0.047320 0.424662 2.090371 9 1 0 -0.793213 -0.956512 1.254552 10 1 0 0.968976 -0.775171 1.286251 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5710778 9.2786837 8.1942913 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 84.0003697622 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.028157 -0.222975 1.215292 2 N 2 1.8300 1.100 0.028157 0.586567 0.000000 3 C 3 1.9255 1.100 0.028157 -0.222975 -1.215292 4 H 4 1.4430 1.100 -0.047320 0.424662 -2.090371 5 H 5 1.4430 1.100 0.968976 -0.775171 -1.286251 6 H 6 1.4430 1.100 -0.793213 -0.956512 -1.254552 7 H 7 1.4430 1.100 -0.791875 1.183772 0.000000 8 H 8 1.4430 1.100 -0.047320 0.424662 2.090371 9 H 9 1.4430 1.100 -0.793213 -0.956512 1.254552 10 H 10 1.4430 1.100 0.968976 -0.775171 1.286251 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 6.47D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385319/Gau-505539.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001100 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=44390339. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2147148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 576 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 824 98. Error on total polarization charges = 0.01096 SCF Done: E(RB3LYP) = -135.215159782 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000062972 0.000044042 -0.000331318 2 7 -0.000191414 -0.000040681 0.000126358 3 6 0.000329409 0.000044042 0.000072295 4 1 -0.000035632 -0.000050585 0.000005729 5 1 -0.000069067 0.000003557 -0.000006149 6 1 -0.000030416 -0.000002428 -0.000003464 7 1 -0.000016325 0.000051508 0.000010776 8 1 -0.000019270 -0.000050585 0.000030514 9 1 -0.000008768 -0.000002428 0.000029330 10 1 -0.000021488 0.000003557 0.000065927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331318 RMS 0.000101308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205947 RMS 0.000058702 Search for a local minimum. Step number 3 out of a maximum of 46 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 DE= -7.05D-06 DEPred=-6.23D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4264D-02 Trust test= 1.13D+00 RLast= 2.14D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00845 0.00936 0.02346 0.07102 0.07131 Eigenvalues --- 0.07575 0.08118 0.11068 0.15170 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.17254 0.22992 Eigenvalues --- 0.30531 0.33348 0.34288 0.34434 0.34647 Eigenvalues --- 0.34659 0.34754 0.37327 0.45259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.91224973D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22684 -0.26257 0.03573 Iteration 1 RMS(Cart)= 0.00111021 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 2.34D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75945 0.00021 0.00060 0.00026 0.00086 2.76031 R2 2.06222 0.00000 -0.00004 0.00004 0.00000 2.06223 R3 2.08236 -0.00002 -0.00003 -0.00011 -0.00014 2.08222 R4 2.06586 -0.00003 -0.00011 -0.00001 -0.00012 2.06574 R5 2.75945 0.00021 0.00060 0.00026 0.00086 2.76031 R6 1.91703 0.00005 0.00018 0.00000 0.00018 1.91722 R7 2.06222 0.00000 -0.00004 0.00004 0.00000 2.06223 R8 2.06586 -0.00003 -0.00011 -0.00001 -0.00012 2.06574 R9 2.08236 -0.00002 -0.00003 -0.00011 -0.00014 2.08222 A1 1.91597 -0.00003 -0.00018 -0.00006 -0.00023 1.91574 A2 1.98089 -0.00000 -0.00003 -0.00012 -0.00015 1.98075 A3 1.91140 -0.00008 -0.00019 -0.00037 -0.00057 1.91083 A4 1.89118 0.00005 0.00011 0.00037 0.00048 1.89166 A5 1.88309 0.00002 0.00018 -0.00011 0.00006 1.88316 A6 1.87856 0.00005 0.00013 0.00030 0.00043 1.87899 A7 1.96633 -0.00001 -0.00070 0.00041 -0.00029 1.96604 A8 1.90326 0.00001 -0.00062 0.00050 -0.00013 1.90313 A9 1.90326 0.00001 -0.00062 0.00050 -0.00013 1.90313 A10 1.91597 -0.00003 -0.00018 -0.00006 -0.00023 1.91574 A11 1.91140 -0.00008 -0.00019 -0.00037 -0.00057 1.91083 A12 1.98089 -0.00000 -0.00003 -0.00012 -0.00015 1.98075 A13 1.88309 0.00002 0.00018 -0.00011 0.00006 1.88316 A14 1.89118 0.00005 0.00011 0.00037 0.00048 1.89166 A15 1.87856 0.00005 0.00013 0.00030 0.00043 1.87899 D1 -3.06803 -0.00005 0.00037 -0.00233 -0.00196 -3.06999 D2 -0.95233 -0.00003 -0.00132 -0.00109 -0.00240 -0.95474 D3 -0.94891 -0.00001 0.00036 -0.00198 -0.00162 -0.95053 D4 1.16678 0.00000 -0.00132 -0.00073 -0.00206 1.16472 D5 1.15072 -0.00000 0.00037 -0.00194 -0.00157 1.14915 D6 -3.01677 0.00001 -0.00131 -0.00069 -0.00200 -3.01878 D7 3.06803 0.00005 -0.00037 0.00233 0.00196 3.06999 D8 -1.15072 0.00000 -0.00037 0.00194 0.00157 -1.14915 D9 0.94891 0.00001 -0.00036 0.00198 0.00162 0.95053 D10 0.95233 0.00003 0.00132 0.00109 0.00240 0.95474 D11 3.01677 -0.00001 0.00131 0.00069 0.00200 3.01878 D12 -1.16678 -0.00000 0.00132 0.00073 0.00206 -1.16472 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002981 0.001800 NO RMS Displacement 0.001110 0.001200 YES Predicted change in Energy=-4.444608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000609 -0.002748 0.001003 2 7 0 -0.006888 -0.008820 1.461668 3 6 0 1.338731 -0.002748 2.029903 4 1 0 1.279742 0.065866 3.117428 5 1 0 1.844537 -0.938870 1.779313 6 1 0 1.966640 0.825037 1.663024 7 1 0 -0.510166 0.807048 1.793898 8 1 0 -1.023822 0.065866 -0.372126 9 1 0 0.583509 0.825037 -0.432214 10 1 0 0.428591 -0.938870 -0.365633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460691 0.000000 3 C 2.431104 1.460691 0.000000 4 H 3.369883 2.098222 1.091283 0.000000 5 H 2.728237 2.096108 1.093142 1.766080 0.000000 6 H 2.705108 2.151901 1.101862 1.778613 1.771949 7 H 2.032213 1.014547 2.032213 2.346242 2.931394 8 H 1.091283 2.098222 3.369883 4.181315 3.723664 9 H 1.101862 2.151901 2.705108 3.696085 3.097163 10 H 1.093142 2.096108 2.728237 3.723664 2.570156 6 7 8 9 10 6 H 0.000000 7 H 2.480327 0.000000 8 H 3.696085 2.346242 0.000000 9 H 2.510593 2.480327 1.778613 0.000000 10 H 3.097163 2.931394 1.766080 1.771949 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028129 -0.223130 1.215552 2 7 0 0.028129 0.586840 -0.000000 3 6 0 0.028129 -0.223130 -1.215552 4 1 0 -0.045343 0.424705 -2.090658 5 1 0 0.968423 -0.776278 -1.285078 6 1 0 -0.794190 -0.955463 -1.255296 7 1 0 -0.792236 1.183754 0.000000 8 1 0 -0.045343 0.424705 2.090658 9 1 0 -0.794190 -0.955463 1.255296 10 1 0 0.968423 -0.776278 1.285078 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5551851 9.2758731 8.1915324 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.9877964294 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.028129 -0.223130 1.215552 2 N 2 1.8300 1.100 0.028129 0.586840 0.000000 3 C 3 1.9255 1.100 0.028129 -0.223130 -1.215552 4 H 4 1.4430 1.100 -0.045343 0.424705 -2.090658 5 H 5 1.4430 1.100 0.968423 -0.776278 -1.285078 6 H 6 1.4430 1.100 -0.794190 -0.955463 -1.255296 7 H 7 1.4430 1.100 -0.792236 1.183754 0.000000 8 H 8 1.4430 1.100 -0.045343 0.424705 2.090658 9 H 9 1.4430 1.100 -0.794190 -0.955463 1.255296 10 H 10 1.4430 1.100 0.968423 -0.776278 1.285078 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 6.48D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385319/Gau-505539.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000334 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=44390339. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2147148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 745 134. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 824 98. Error on total polarization charges = 0.01096 SCF Done: E(RB3LYP) = -135.215160347 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000036929 0.000024964 -0.000028331 2 7 -0.000038269 0.000007161 0.000025262 3 6 0.000040564 0.000024964 -0.000022824 4 1 -0.000015602 -0.000022052 -0.000002406 5 1 -0.000023744 -0.000001408 -0.000003395 6 1 -0.000000348 -0.000002656 0.000008056 7 1 0.000018143 -0.000004856 -0.000011977 8 1 -0.000003919 -0.000022052 0.000015293 9 1 -0.000007545 -0.000002656 -0.000002846 10 1 -0.000006209 -0.000001408 0.000023168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040564 RMS 0.000019148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031291 RMS 0.000014536 Search for a local minimum. Step number 4 out of a maximum of 46 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= -5.64D-07 DEPred=-4.44D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.02D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00581 0.00936 0.02382 0.07103 0.07119 Eigenvalues --- 0.07580 0.07669 0.11064 0.14701 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16903 0.22911 Eigenvalues --- 0.32758 0.33348 0.34434 0.34590 0.34647 Eigenvalues --- 0.34684 0.36698 0.37327 0.45682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.19209822D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79814 -0.81009 0.00119 0.01076 Iteration 1 RMS(Cart)= 0.00094964 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000065 ClnCor: largest displacement from symmetrization is 7.27D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76031 -0.00001 0.00062 -0.00047 0.00014 2.76045 R2 2.06223 -0.00000 0.00001 -0.00002 -0.00001 2.06221 R3 2.08222 -0.00000 -0.00009 0.00003 -0.00007 2.08215 R4 2.06574 -0.00001 -0.00009 0.00004 -0.00005 2.06569 R5 2.76031 -0.00001 0.00062 -0.00047 0.00014 2.76045 R6 1.91722 -0.00002 0.00013 -0.00015 -0.00002 1.91720 R7 2.06223 -0.00000 0.00001 -0.00002 -0.00001 2.06221 R8 2.06574 -0.00001 -0.00009 0.00004 -0.00005 2.06569 R9 2.08222 -0.00000 -0.00009 0.00003 -0.00007 2.08215 A1 1.91574 -0.00002 -0.00019 -0.00003 -0.00022 1.91552 A2 1.98075 0.00002 -0.00005 0.00020 0.00015 1.98090 A3 1.91083 -0.00003 -0.00048 0.00012 -0.00036 1.91047 A4 1.89166 0.00001 0.00039 -0.00015 0.00024 1.89190 A5 1.88316 0.00001 0.00001 -0.00004 -0.00003 1.88312 A6 1.87899 0.00001 0.00034 -0.00012 0.00022 1.87921 A7 1.96604 -0.00002 -0.00014 -0.00004 -0.00018 1.96586 A8 1.90313 0.00001 0.00003 0.00000 0.00003 1.90316 A9 1.90313 0.00001 0.00003 0.00000 0.00003 1.90316 A10 1.91574 -0.00002 -0.00019 -0.00003 -0.00022 1.91552 A11 1.91083 -0.00003 -0.00048 0.00012 -0.00036 1.91047 A12 1.98075 0.00002 -0.00005 0.00020 0.00015 1.98090 A13 1.88316 0.00001 0.00001 -0.00004 -0.00003 1.88312 A14 1.89166 0.00001 0.00039 -0.00015 0.00024 1.89190 A15 1.87899 0.00001 0.00034 -0.00012 0.00022 1.87921 D1 -3.06999 -0.00002 -0.00172 -0.00002 -0.00174 -3.07173 D2 -0.95474 -0.00002 -0.00176 -0.00004 -0.00179 -0.95653 D3 -0.95053 -0.00001 -0.00139 -0.00009 -0.00148 -0.95201 D4 1.16472 -0.00000 -0.00142 -0.00011 -0.00154 1.16319 D5 1.14915 -0.00000 -0.00133 -0.00003 -0.00136 1.14780 D6 -3.01878 0.00000 -0.00136 -0.00005 -0.00141 -3.02019 D7 3.06999 0.00002 0.00172 0.00002 0.00174 3.07173 D8 -1.14915 0.00000 0.00133 0.00003 0.00136 -1.14780 D9 0.95053 0.00001 0.00139 0.00009 0.00148 0.95201 D10 0.95474 0.00002 0.00176 0.00004 0.00179 0.95653 D11 3.01878 -0.00000 0.00136 0.00005 0.00141 3.02019 D12 -1.16472 0.00000 0.00142 0.00011 0.00154 -1.16319 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002306 0.001800 NO RMS Displacement 0.000950 0.001200 YES Predicted change in Energy=-1.094224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000581 -0.002725 0.000994 2 7 0 -0.006993 -0.008133 1.461738 3 6 0 1.338750 -0.002725 2.029882 4 1 0 1.279624 0.064646 3.117470 5 1 0 1.844057 -0.938822 1.778313 6 1 0 1.966820 0.825248 1.663807 7 1 0 -0.509687 0.808239 1.793581 8 1 0 -1.023906 0.064646 -0.372034 9 1 0 0.582860 0.825248 -0.432686 10 1 0 0.429323 -0.938822 -0.364799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460768 0.000000 3 C 2.431089 1.460768 0.000000 4 H 3.369849 2.098125 1.091276 0.000000 5 H 2.727239 2.095898 1.093115 1.766033 0.000000 6 H 2.705763 2.152044 1.101827 1.778733 1.772040 7 H 2.032294 1.014536 2.032294 2.346752 2.931308 8 H 1.091276 2.098125 3.369849 4.181255 3.722385 9 H 1.101827 2.152044 2.705763 3.696973 3.096947 10 H 1.093115 2.095898 2.727239 3.722385 2.567957 6 7 8 9 10 6 H 0.000000 7 H 2.479963 0.000000 8 H 3.696973 2.346752 0.000000 9 H 2.512096 2.479963 1.778733 0.000000 10 H 3.096947 2.931308 1.766033 1.772040 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028091 -0.223199 1.215544 2 7 0 0.028091 0.586921 -0.000000 3 6 0 0.028091 -0.223199 -1.215544 4 1 0 -0.043608 0.424854 -2.090627 5 1 0 0.967908 -0.777239 -1.283978 6 1 0 -0.795018 -0.954549 -1.256048 7 1 0 -0.792284 1.183804 -0.000000 8 1 0 -0.043608 0.424854 2.090627 9 1 0 -0.795018 -0.954549 1.256048 10 1 0 0.967908 -0.777239 1.283978 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5497916 9.2762379 8.1916333 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.9871492154 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.028091 -0.223199 1.215544 2 N 2 1.8300 1.100 0.028091 0.586921 -0.000000 3 C 3 1.9255 1.100 0.028091 -0.223199 -1.215544 4 H 4 1.4430 1.100 -0.043608 0.424854 -2.090627 5 H 5 1.4430 1.100 0.967908 -0.777239 -1.283978 6 H 6 1.4430 1.100 -0.795018 -0.954549 -1.256048 7 H 7 1.4430 1.100 -0.792284 1.183804 -0.000000 8 H 8 1.4430 1.100 -0.043608 0.424854 2.090627 9 H 9 1.4430 1.100 -0.795018 -0.954549 1.256048 10 H 10 1.4430 1.100 0.967908 -0.777239 1.283978 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 6.48D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385319/Gau-505539.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000307 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=44390339. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2137008. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 731 181. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 754 512. Error on total polarization charges = 0.01096 SCF Done: E(RB3LYP) = -135.215160449 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000009502 -0.000006940 0.000048020 2 7 0.000025188 0.000011435 -0.000016627 3 6 -0.000047890 -0.000006940 -0.000010133 4 1 0.000009759 -0.000001048 0.000005068 5 1 0.000006453 -0.000000708 -0.000000801 6 1 0.000007011 0.000000500 0.000004220 7 1 0.000007659 0.000004958 -0.000005056 8 1 -0.000000825 -0.000001048 -0.000010966 9 1 -0.000001125 0.000000500 -0.000008105 10 1 0.000003272 -0.000000708 -0.000005619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048020 RMS 0.000014723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023015 RMS 0.000007904 Search for a local minimum. Step number 5 out of a maximum of 46 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 5 DE= -1.03D-07 DEPred=-1.09D-07 R= 9.40D-01 Trust test= 9.40D-01 RLast= 5.47D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00418 0.00936 0.02222 0.07103 0.07112 Eigenvalues --- 0.07584 0.07801 0.11063 0.15903 0.16000 Eigenvalues --- 0.16000 0.16000 0.16300 0.17486 0.23597 Eigenvalues --- 0.32783 0.33348 0.34434 0.34557 0.34647 Eigenvalues --- 0.34803 0.37013 0.37327 0.45552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.08502626D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.38677 -0.38677 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038344 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.13D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76045 -0.00002 0.00006 -0.00009 -0.00003 2.76042 R2 2.06221 0.00000 -0.00001 0.00002 0.00001 2.06223 R3 2.08215 0.00000 -0.00003 0.00003 0.00000 2.08215 R4 2.06569 0.00000 -0.00002 0.00002 0.00000 2.06569 R5 2.76045 -0.00002 0.00006 -0.00009 -0.00003 2.76042 R6 1.91720 -0.00000 -0.00001 0.00000 -0.00000 1.91719 R7 2.06221 0.00000 -0.00001 0.00002 0.00001 2.06223 R8 2.06569 0.00000 -0.00002 0.00002 0.00000 2.06569 R9 2.08215 0.00000 -0.00003 0.00003 0.00000 2.08215 A1 1.91552 0.00001 -0.00009 0.00015 0.00006 1.91558 A2 1.98090 0.00001 0.00006 -0.00000 0.00006 1.98095 A3 1.91047 0.00000 -0.00014 0.00011 -0.00003 1.91044 A4 1.89190 -0.00001 0.00009 -0.00011 -0.00002 1.89188 A5 1.88312 -0.00001 -0.00001 -0.00004 -0.00005 1.88308 A6 1.87921 -0.00001 0.00008 -0.00011 -0.00003 1.87919 A7 1.96586 0.00001 -0.00007 0.00013 0.00006 1.96593 A8 1.90316 -0.00000 0.00001 0.00003 0.00004 1.90320 A9 1.90316 -0.00000 0.00001 0.00003 0.00004 1.90320 A10 1.91552 0.00001 -0.00009 0.00015 0.00006 1.91558 A11 1.91047 0.00000 -0.00014 0.00011 -0.00003 1.91044 A12 1.98090 0.00001 0.00006 -0.00000 0.00006 1.98095 A13 1.88312 -0.00001 -0.00001 -0.00004 -0.00005 1.88308 A14 1.89190 -0.00001 0.00009 -0.00011 -0.00002 1.89188 A15 1.87921 -0.00001 0.00008 -0.00011 -0.00003 1.87919 D1 -3.07173 -0.00000 -0.00067 -0.00004 -0.00071 -3.07244 D2 -0.95653 -0.00000 -0.00069 0.00009 -0.00060 -0.95712 D3 -0.95201 -0.00000 -0.00057 -0.00008 -0.00065 -0.95267 D4 1.16319 -0.00000 -0.00059 0.00006 -0.00054 1.16265 D5 1.14780 -0.00001 -0.00052 -0.00015 -0.00067 1.14713 D6 -3.02019 -0.00000 -0.00055 -0.00001 -0.00056 -3.02074 D7 3.07173 0.00000 0.00067 0.00004 0.00071 3.07244 D8 -1.14780 0.00001 0.00052 0.00015 0.00067 -1.14713 D9 0.95201 0.00000 0.00057 0.00008 0.00065 0.95267 D10 0.95653 0.00000 0.00069 -0.00009 0.00060 0.95712 D11 3.02019 0.00000 0.00055 0.00001 0.00056 3.02074 D12 -1.16319 0.00000 0.00059 -0.00006 0.00054 -1.16265 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-1.542517D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4608 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1018 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4608 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0145 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0913 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0931 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.7511 -DE/DX = 0.0 ! ! A2 A(2,1,9) 113.497 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.4621 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.3979 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.8951 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6709 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6357 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.0431 -DE/DX = 0.0 ! ! A9 A(3,2,7) 109.0431 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.7511 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.4621 -DE/DX = 0.0 ! ! A12 A(2,3,6) 113.497 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.8951 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.3979 -DE/DX = 0.0 ! ! A15 A(5,3,6) 107.6709 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.997 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -54.8049 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -54.5464 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 66.6457 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 65.764 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -173.0439 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 175.997 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -65.764 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 54.5464 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 54.8049 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 173.0439 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -66.6457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000581 -0.002725 0.000994 2 7 0 -0.006993 -0.008133 1.461738 3 6 0 1.338750 -0.002725 2.029882 4 1 0 1.279624 0.064646 3.117470 5 1 0 1.844057 -0.938822 1.778313 6 1 0 1.966820 0.825248 1.663807 7 1 0 -0.509687 0.808239 1.793581 8 1 0 -1.023906 0.064646 -0.372034 9 1 0 0.582860 0.825248 -0.432686 10 1 0 0.429323 -0.938822 -0.364799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460768 0.000000 3 C 2.431089 1.460768 0.000000 4 H 3.369849 2.098125 1.091276 0.000000 5 H 2.727239 2.095898 1.093115 1.766033 0.000000 6 H 2.705763 2.152044 1.101827 1.778733 1.772040 7 H 2.032294 1.014536 2.032294 2.346752 2.931308 8 H 1.091276 2.098125 3.369849 4.181255 3.722385 9 H 1.101827 2.152044 2.705763 3.696973 3.096947 10 H 1.093115 2.095898 2.727239 3.722385 2.567957 6 7 8 9 10 6 H 0.000000 7 H 2.479963 0.000000 8 H 3.696973 2.346752 0.000000 9 H 2.512096 2.479963 1.778733 0.000000 10 H 3.096947 2.931308 1.766033 1.772040 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028091 -0.223199 1.215544 2 7 0 0.028091 0.586921 -0.000000 3 6 0 0.028091 -0.223199 -1.215544 4 1 0 -0.043608 0.424854 -2.090627 5 1 0 0.967908 -0.777239 -1.283978 6 1 0 -0.795018 -0.954549 -1.256048 7 1 0 -0.792284 1.183804 -0.000000 8 1 0 -0.043608 0.424854 2.090627 9 1 0 -0.795018 -0.954549 1.256048 10 1 0 0.967908 -0.777239 1.283978 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5497916 9.2762379 8.1916333 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30059 -10.18356 -10.18354 -0.90102 -0.70179 Alpha occ. eigenvalues -- -0.62974 -0.49088 -0.44485 -0.43816 -0.38944 Alpha occ. eigenvalues -- -0.36797 -0.36530 -0.23263 Alpha virt. eigenvalues -- 0.00548 0.02912 0.03091 0.04090 0.06114 Alpha virt. eigenvalues -- 0.07077 0.08026 0.11286 0.11420 0.13207 Alpha virt. eigenvalues -- 0.15581 0.16873 0.17531 0.20446 0.20791 Alpha virt. eigenvalues -- 0.21723 0.22975 0.23260 0.24447 0.26941 Alpha virt. eigenvalues -- 0.28516 0.39272 0.40606 0.43906 0.47249 Alpha virt. eigenvalues -- 0.48261 0.51153 0.54528 0.56862 0.57978 Alpha virt. eigenvalues -- 0.61499 0.61565 0.64951 0.66908 0.68514 Alpha virt. eigenvalues -- 0.71324 0.72260 0.75414 0.78968 0.82310 Alpha virt. eigenvalues -- 0.88920 0.94856 0.99314 1.01528 1.07638 Alpha virt. eigenvalues -- 1.09149 1.16510 1.20227 1.24475 1.27458 Alpha virt. eigenvalues -- 1.33516 1.37719 1.44903 1.47031 1.48335 Alpha virt. eigenvalues -- 1.67012 1.74572 1.76257 1.78802 1.81494 Alpha virt. eigenvalues -- 1.84899 1.91194 1.93010 1.97622 2.01116 Alpha virt. eigenvalues -- 2.14235 2.16865 2.19254 2.27885 2.30527 Alpha virt. eigenvalues -- 2.32382 2.34204 2.36106 2.43014 2.43580 Alpha virt. eigenvalues -- 2.63106 2.65080 2.66077 2.69151 2.69351 Alpha virt. eigenvalues -- 2.72737 2.86730 2.90213 3.14810 3.22660 Alpha virt. eigenvalues -- 3.22723 3.26322 3.34397 3.35145 3.38383 Alpha virt. eigenvalues -- 3.44879 3.48294 3.56488 3.60538 3.62145 Alpha virt. eigenvalues -- 4.13286 4.18100 4.22739 4.24264 4.24940 Alpha virt. eigenvalues -- 4.87725 4.96994 5.09143 5.15758 5.19786 Alpha virt. eigenvalues -- 5.31222 5.36113 23.95198 24.03836 35.55291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.862097 0.289087 -0.112399 0.011182 -0.005342 -0.000319 2 N 0.289087 6.701343 0.289087 -0.033500 -0.044737 -0.073400 3 C -0.112399 0.289087 4.862097 0.407130 0.420199 0.418466 4 H 0.011182 -0.033500 0.407130 0.567883 -0.024632 -0.034444 5 H -0.005342 -0.044737 0.420199 -0.024632 0.578206 -0.047646 6 H -0.000319 -0.073400 0.418466 -0.034444 -0.047646 0.633707 7 H -0.037087 0.372786 -0.037087 -0.007615 0.007973 -0.004783 8 H 0.407130 -0.033500 0.011182 -0.000399 0.000041 -0.000346 9 H 0.418466 -0.073400 -0.000319 -0.000346 -0.003541 0.017789 10 H 0.420199 -0.044737 -0.005342 0.000041 0.005926 -0.003541 7 8 9 10 1 C -0.037087 0.407130 0.418466 0.420199 2 N 0.372786 -0.033500 -0.073400 -0.044737 3 C -0.037087 0.011182 -0.000319 -0.005342 4 H -0.007615 -0.000399 -0.000346 0.000041 5 H 0.007973 0.000041 -0.003541 0.005926 6 H -0.004783 -0.000346 0.017789 -0.003541 7 H 0.500721 -0.007615 -0.004783 0.007973 8 H -0.007615 0.567883 -0.034444 -0.024632 9 H -0.004783 -0.034444 0.633707 -0.047646 10 H 0.007973 -0.024632 -0.047646 0.578206 Mulliken charges: 1 1 C -0.253014 2 N -0.349029 3 C -0.253014 4 H 0.114699 5 H 0.113555 6 H 0.094517 7 H 0.209517 8 H 0.114699 9 H 0.094517 10 H 0.113555 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069756 2 N -0.139512 3 C 0.069756 Electronic spatial extent (au): = 205.7439 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2056 Y= -0.5836 Z= 0.0000 Tot= 1.3395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0816 YY= -21.9617 ZZ= -19.8943 XY= -2.3912 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1024 YY= -0.9825 ZZ= 1.0849 XY= -2.3912 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1903 YYY= 1.0681 ZZZ= -0.0000 XYY= -2.8247 XXY= -0.2763 XXZ= -0.0000 XZZ= 0.0787 YZZ= 2.0325 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1630 YYYY= -64.0647 ZZZZ= -182.9551 XXXY= -1.6677 XXXZ= -0.0000 YYYX= -3.2192 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -15.9391 XXZZ= -39.0484 YYZZ= -40.6257 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.6524 N-N= 8.398714921542D+01 E-N=-4.818565086826D+02 KE= 1.345695235842D+02 Symmetry A' KE= 9.253446473847D+01 Symmetry A" KE= 4.203505884572D+01 B after Tr= 0.003608 0.004769 -0.002382 Rot= 1.000000 0.000493 -0.000000 0.000746 Ang= 0.10 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 H,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.46076758 B2=1.46076758 B3=1.09127567 B4=1.09311507 B5=1.10182652 B6=1.01453622 B7=1.09127567 B8=1.10182652 B9=1.09311507 A1=112.63573921 A2=109.75111033 A3=109.46214739 A4=113.49703889 A5=109.04309989 A6=109.75111033 A7=113.49703889 A8=109.46214739 D1=175.99703551 D2=-65.76402227 D3=54.54637025 D4=121.19211655 D5=-175.99703551 D6=-54.54637025 D7=65.76402227 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H7N1\ESSELMAN\30-May- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahydrofu ran) Temperature=298\\C2H7N dimethyl amine (THF, 298)\\0,1\C,-0.000581 3615,-0.0027248175,0.0009944768\N,-0.0069933453,-0.0081328558,1.461737 9743\C,1.3387500867,-0.0027248175,2.0298817014\H,1.2796239915,0.064645 6098,3.1174698237\H,1.8440570993,-0.9388223298,1.7783129662\H,1.966819 9668,0.8252479402,1.6638065341\H,-0.5096866587,0.8082390499,1.79358143 77\H,-1.0239060181,0.0646456098,-0.3720342973\H,0.5828598593,0.8252479 402,-0.4326864477\H,0.4293226174,-0.9388223298,-0.3647985992\\Version= ES64L-G16RevC.01\State=1-A'\HF=-135.2151604\RMSD=4.838e-09\RMSF=1.472e -05\Dipole=0.1889803,0.4758519,-0.1247518\Quadrupole=-0.2474025,-0.099 8912,0.3472937,-1.4872017,0.6957792,0.981748\PG=CS [SG(H1N1),X(C2H6)]\ \@ The archive entry for this job was punched. LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 4 minutes 39.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.7 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 12:39:30 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=1,112=298000/1,3; 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-1704971/385319/Gau-505539.chk" ------------------------------- C2H7N dimethyl amine (THF, 298) ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0005813615,-0.0027248175,0.0009944768 N,0,-0.0069933453,-0.0081328558,1.4617379743 C,0,1.3387500867,-0.0027248175,2.0298817014 H,0,1.2796239915,0.0646456098,3.1174698237 H,0,1.8440570993,-0.9388223298,1.7783129662 H,0,1.9668199668,0.8252479402,1.6638065341 H,0,-0.5096866587,0.8082390499,1.7935814377 H,0,-1.0239060181,0.0646456098,-0.3720342973 H,0,0.5828598593,0.8252479402,-0.4326864477 H,0,0.4293226174,-0.9388223298,-0.3647985992 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4608 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0913 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4608 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0145 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0913 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0931 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 109.7511 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 113.497 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.4621 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 108.3979 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 107.8951 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.6709 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.6357 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.0431 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 109.0431 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.7511 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 109.4621 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 113.497 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 107.8951 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 108.3979 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 107.6709 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -175.997 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) -54.8049 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -54.5464 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) 66.6457 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) 65.764 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,7) -173.0439 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 175.997 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -65.764 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 54.5464 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 54.8049 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 173.0439 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -66.6457 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 -0.000581 -0.002725 0.000994 2 7 0 -0.006993 -0.008133 1.461738 3 6 0 1.338750 -0.002725 2.029882 4 1 0 1.279624 0.064646 3.117470 5 1 0 1.844057 -0.938822 1.778313 6 1 0 1.966820 0.825248 1.663807 7 1 0 -0.509687 0.808239 1.793581 8 1 0 -1.023906 0.064646 -0.372034 9 1 0 0.582860 0.825248 -0.432686 10 1 0 0.429323 -0.938822 -0.364799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460768 0.000000 3 C 2.431089 1.460768 0.000000 4 H 3.369849 2.098125 1.091276 0.000000 5 H 2.727239 2.095898 1.093115 1.766033 0.000000 6 H 2.705763 2.152044 1.101827 1.778733 1.772040 7 H 2.032294 1.014536 2.032294 2.346752 2.931308 8 H 1.091276 2.098125 3.369849 4.181255 3.722385 9 H 1.101827 2.152044 2.705763 3.696973 3.096947 10 H 1.093115 2.095898 2.727239 3.722385 2.567957 6 7 8 9 10 6 H 0.000000 7 H 2.479963 0.000000 8 H 3.696973 2.346752 0.000000 9 H 2.512096 2.479963 1.778733 0.000000 10 H 3.096947 2.931308 1.766033 1.772040 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028091 -0.223199 1.215544 2 7 0 0.028091 0.586921 -0.000000 3 6 0 0.028091 -0.223199 -1.215544 4 1 0 -0.043608 0.424854 -2.090627 5 1 0 0.967908 -0.777239 -1.283978 6 1 0 -0.795018 -0.954549 -1.256048 7 1 0 -0.792284 1.183804 0.000000 8 1 0 -0.043608 0.424854 2.090627 9 1 0 -0.795018 -0.954549 1.256048 10 1 0 0.967908 -0.777239 1.283978 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5497916 9.2762379 8.1916333 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.9871492154 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.028091 -0.223199 1.215544 2 N 2 1.8300 1.100 0.028091 0.586921 0.000000 3 C 3 1.9255 1.100 0.028091 -0.223199 -1.215544 4 H 4 1.4430 1.100 -0.043608 0.424854 -2.090627 5 H 5 1.4430 1.100 0.967908 -0.777239 -1.283978 6 H 6 1.4430 1.100 -0.795018 -0.954549 -1.256048 7 H 7 1.4430 1.100 -0.792284 1.183804 0.000000 8 H 8 1.4430 1.100 -0.043608 0.424854 2.090627 9 H 9 1.4430 1.100 -0.795018 -0.954549 1.256048 10 H 10 1.4430 1.100 0.967908 -0.777239 1.283978 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 6.48D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385319/Gau-505539.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=44390339. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2137008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 682 196. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 704 231. Error on total polarization charges = 0.01096 SCF Done: E(RB3LYP) = -135.215160449 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 123 NOA= 13 NOB= 13 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.16266242D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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=44344099. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 6.81D-15 4.76D-09 XBig12= 2.28D+01 1.63D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 6.81D-15 4.76D-09 XBig12= 1.26D+00 2.68D-01. 21 vectors produced by pass 2 Test12= 6.81D-15 4.76D-09 XBig12= 2.53D-02 3.26D-02. 21 vectors produced by pass 3 Test12= 6.81D-15 4.76D-09 XBig12= 7.65D-05 2.29D-03. 21 vectors produced by pass 4 Test12= 6.81D-15 4.76D-09 XBig12= 1.18D-07 8.33D-05. 14 vectors produced by pass 5 Test12= 6.81D-15 4.76D-09 XBig12= 1.52D-10 1.65D-06. 4 vectors produced by pass 6 Test12= 6.81D-15 4.76D-09 XBig12= 2.40D-13 7.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 123 with 21 vectors. Isotropic polarizability for W= 0.000000 43.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30059 -10.18356 -10.18354 -0.90102 -0.70179 Alpha occ. eigenvalues -- -0.62974 -0.49088 -0.44485 -0.43816 -0.38944 Alpha occ. eigenvalues -- -0.36797 -0.36530 -0.23263 Alpha virt. eigenvalues -- 0.00548 0.02912 0.03091 0.04090 0.06114 Alpha virt. eigenvalues -- 0.07077 0.08026 0.11286 0.11420 0.13207 Alpha virt. eigenvalues -- 0.15581 0.16873 0.17531 0.20446 0.20791 Alpha virt. eigenvalues -- 0.21723 0.22975 0.23260 0.24447 0.26941 Alpha virt. eigenvalues -- 0.28516 0.39272 0.40606 0.43906 0.47249 Alpha virt. eigenvalues -- 0.48261 0.51153 0.54528 0.56862 0.57978 Alpha virt. eigenvalues -- 0.61499 0.61565 0.64951 0.66908 0.68514 Alpha virt. eigenvalues -- 0.71324 0.72260 0.75414 0.78968 0.82310 Alpha virt. eigenvalues -- 0.88920 0.94856 0.99314 1.01528 1.07638 Alpha virt. eigenvalues -- 1.09149 1.16510 1.20227 1.24475 1.27458 Alpha virt. eigenvalues -- 1.33516 1.37719 1.44903 1.47031 1.48335 Alpha virt. eigenvalues -- 1.67012 1.74572 1.76257 1.78802 1.81494 Alpha virt. eigenvalues -- 1.84899 1.91194 1.93010 1.97622 2.01116 Alpha virt. eigenvalues -- 2.14235 2.16865 2.19254 2.27885 2.30527 Alpha virt. eigenvalues -- 2.32382 2.34204 2.36106 2.43014 2.43580 Alpha virt. eigenvalues -- 2.63106 2.65080 2.66077 2.69151 2.69351 Alpha virt. eigenvalues -- 2.72737 2.86730 2.90213 3.14810 3.22660 Alpha virt. eigenvalues -- 3.22723 3.26322 3.34397 3.35145 3.38383 Alpha virt. eigenvalues -- 3.44879 3.48294 3.56488 3.60538 3.62145 Alpha virt. eigenvalues -- 4.13286 4.18100 4.22739 4.24264 4.24940 Alpha virt. eigenvalues -- 4.87725 4.96994 5.09143 5.15758 5.19786 Alpha virt. eigenvalues -- 5.31222 5.36113 23.95198 24.03836 35.55291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.862097 0.289087 -0.112399 0.011182 -0.005342 -0.000319 2 N 0.289087 6.701343 0.289087 -0.033500 -0.044737 -0.073400 3 C -0.112399 0.289087 4.862097 0.407130 0.420199 0.418466 4 H 0.011182 -0.033500 0.407130 0.567884 -0.024632 -0.034444 5 H -0.005342 -0.044737 0.420199 -0.024632 0.578206 -0.047646 6 H -0.000319 -0.073400 0.418466 -0.034444 -0.047646 0.633707 7 H -0.037087 0.372786 -0.037087 -0.007615 0.007973 -0.004783 8 H 0.407130 -0.033500 0.011182 -0.000399 0.000041 -0.000346 9 H 0.418466 -0.073400 -0.000319 -0.000346 -0.003541 0.017789 10 H 0.420199 -0.044737 -0.005342 0.000041 0.005926 -0.003541 7 8 9 10 1 C -0.037087 0.407130 0.418466 0.420199 2 N 0.372786 -0.033500 -0.073400 -0.044737 3 C -0.037087 0.011182 -0.000319 -0.005342 4 H -0.007615 -0.000399 -0.000346 0.000041 5 H 0.007973 0.000041 -0.003541 0.005926 6 H -0.004783 -0.000346 0.017789 -0.003541 7 H 0.500721 -0.007615 -0.004783 0.007973 8 H -0.007615 0.567884 -0.034444 -0.024632 9 H -0.004783 -0.034444 0.633707 -0.047646 10 H 0.007973 -0.024632 -0.047646 0.578206 Mulliken charges: 1 1 C -0.253014 2 N -0.349028 3 C -0.253014 4 H 0.114699 5 H 0.113555 6 H 0.094517 7 H 0.209517 8 H 0.114699 9 H 0.094517 10 H 0.113555 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069756 2 N -0.139512 3 C 0.069756 APT charges: 1 1 C 0.408192 2 N -0.636720 3 C 0.408192 4 H -0.027541 5 H -0.030788 6 H -0.104075 7 H 0.145144 8 H -0.027541 9 H -0.104075 10 H -0.030788 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.245788 2 N -0.491576 3 C 0.245788 Electronic spatial extent (au): = 205.7439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2056 Y= -0.5836 Z= 0.0000 Tot= 1.3395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0816 YY= -21.9617 ZZ= -19.8943 XY= -2.3912 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1024 YY= -0.9825 ZZ= 1.0849 XY= -2.3912 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1903 YYY= 1.0681 ZZZ= 0.0000 XYY= -2.8247 XXY= -0.2763 XXZ= 0.0000 XZZ= 0.0787 YZZ= 2.0325 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1630 YYYY= -64.0647 ZZZZ= -182.9551 XXXY= -1.6677 XXXZ= -0.0000 YYYX= -3.2192 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -15.9391 XXZZ= -39.0484 YYZZ= -40.6257 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.6524 N-N= 8.398714921542D+01 E-N=-4.818565056966D+02 KE= 1.345695225532D+02 Symmetry A' KE= 9.253446411497D+01 Symmetry A" KE= 4.203505843828D+01 Exact polarizability: 40.284 1.717 43.864 -0.000 -0.000 46.805 Approx polarizability: 45.417 0.802 48.345 0.000 -0.000 47.749 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -23.1549 -21.4081 -7.4903 0.0005 0.0006 0.0010 Low frequencies --- 227.9174 261.6684 388.5864 Diagonal vibrational polarizability: 2.8250193 8.7119737 1.9591857 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 227.9140 261.6641 388.5852 Red. masses -- 1.0326 1.1976 2.1858 Frc consts -- 0.0316 0.0483 0.1945 IR Inten -- 0.1116 3.9666 7.2497 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.00 0.04 0.00 0.00 0.00 -0.07 -0.17 2 7 -0.00 0.00 -0.00 -0.11 -0.00 -0.00 0.01 0.19 -0.00 3 6 -0.03 0.00 -0.00 0.04 0.00 -0.00 0.00 -0.07 0.17 4 1 0.37 0.02 -0.02 0.47 0.02 -0.02 0.01 -0.34 -0.03 5 1 -0.21 -0.32 0.20 -0.06 -0.21 0.30 -0.01 -0.11 0.37 6 1 -0.27 0.28 -0.16 -0.11 0.19 -0.27 -0.00 -0.08 0.41 7 1 -0.00 -0.00 0.02 -0.18 -0.10 0.00 -0.11 0.03 0.00 8 1 -0.37 -0.02 -0.02 0.47 0.02 0.02 0.01 -0.34 0.03 9 1 0.27 -0.28 -0.16 -0.11 0.19 0.27 -0.00 -0.08 -0.41 10 1 0.21 0.32 0.20 -0.06 -0.21 -0.30 -0.01 -0.11 -0.37 4 5 6 A' A' A" Frequencies -- 789.3004 932.2535 1032.6853 Red. masses -- 1.3662 2.0811 1.2124 Frc consts -- 0.5015 1.0657 0.7618 IR Inten -- 163.6262 2.3075 15.3030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.08 -0.02 -0.07 0.18 0.05 -0.07 -0.01 2 7 -0.07 -0.10 0.00 -0.02 0.15 0.00 -0.00 0.00 -0.05 3 6 -0.00 0.03 0.08 -0.02 -0.07 -0.18 -0.05 0.07 -0.01 4 1 0.05 0.03 0.08 0.07 -0.30 -0.35 0.12 -0.27 -0.27 5 1 0.07 0.12 0.16 0.06 0.02 0.11 0.05 0.17 0.44 6 1 0.10 -0.10 -0.06 0.10 -0.19 -0.11 0.14 -0.15 0.08 7 1 0.55 0.71 -0.00 0.25 0.52 -0.00 0.00 0.00 0.33 8 1 0.05 0.03 -0.08 0.07 -0.30 0.35 -0.12 0.27 -0.27 9 1 0.10 -0.10 0.06 0.10 -0.19 0.11 -0.14 0.15 0.08 10 1 0.07 0.12 -0.16 0.06 0.02 -0.11 -0.05 -0.17 0.44 7 8 9 A" A" A' Frequencies -- 1094.3882 1154.0292 1188.7067 Red. masses -- 1.3905 3.0279 1.4867 Frc consts -- 0.9812 2.3759 1.2377 IR Inten -- 0.5386 36.7379 12.1139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.03 -0.05 0.05 -0.18 0.09 0.06 0.04 2 7 0.00 -0.00 -0.08 -0.00 0.00 0.30 -0.10 -0.07 -0.00 3 6 0.07 0.09 0.03 0.05 -0.05 -0.18 0.09 0.06 -0.04 4 1 -0.17 -0.17 -0.14 -0.09 -0.28 -0.33 -0.18 -0.20 -0.20 5 1 -0.11 -0.20 -0.07 -0.06 -0.24 -0.06 -0.13 -0.30 -0.13 6 1 -0.10 0.25 0.48 -0.02 0.03 0.26 -0.09 0.22 0.42 7 1 0.00 0.00 -0.26 -0.00 -0.00 0.43 0.07 0.14 -0.00 8 1 0.17 0.17 -0.14 0.09 0.28 -0.33 -0.18 -0.20 0.20 9 1 0.10 -0.25 0.48 0.02 -0.03 0.26 -0.09 0.22 -0.42 10 1 0.11 0.20 -0.07 0.06 0.24 -0.06 -0.13 -0.30 0.13 10 11 12 A' A" A' Frequencies -- 1264.2681 1439.1651 1462.3765 Red. masses -- 1.6906 1.1507 1.1756 Frc consts -- 1.5921 1.4042 1.4812 IR Inten -- 0.3065 2.0583 1.9322 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.11 -0.03 -0.00 0.04 -0.07 0.02 -0.04 0.08 2 7 -0.08 0.13 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.00 3 6 0.07 -0.11 0.03 0.00 -0.04 -0.07 0.02 -0.04 -0.08 4 1 -0.12 0.21 0.28 -0.06 0.35 0.24 -0.19 0.35 0.24 5 1 0.02 -0.12 -0.43 0.11 0.11 0.39 0.07 0.00 0.44 6 1 -0.16 0.16 -0.18 -0.11 0.10 0.34 -0.09 0.07 0.24 7 1 0.07 0.33 -0.00 -0.00 -0.00 -0.03 0.02 0.04 -0.00 8 1 -0.12 0.21 -0.28 0.06 -0.35 0.24 -0.19 0.35 -0.24 9 1 -0.16 0.16 0.18 0.11 -0.10 0.34 -0.09 0.07 -0.24 10 1 0.02 -0.12 0.43 -0.11 -0.11 0.39 0.07 0.00 -0.44 13 14 15 A" A" A' Frequencies -- 1471.6737 1480.3020 1488.0716 Red. masses -- 1.1401 1.0721 1.0595 Frc consts -- 1.4549 1.3841 1.3822 IR Inten -- 6.4461 3.2467 16.4088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.02 -0.00 0.04 0.02 -0.03 -0.03 0.02 2 7 -0.00 -0.00 -0.05 -0.00 -0.00 -0.04 -0.02 -0.00 0.00 3 6 0.06 -0.02 0.02 0.00 -0.04 0.02 -0.03 -0.03 -0.02 4 1 -0.43 -0.06 0.02 0.28 -0.07 -0.03 0.46 0.11 0.04 5 1 0.03 -0.06 0.15 0.18 0.29 -0.29 0.09 0.20 -0.22 6 1 -0.14 0.20 -0.28 -0.19 0.21 0.19 -0.04 0.00 0.41 7 1 0.00 0.00 0.54 0.00 0.00 0.45 0.01 0.04 -0.00 8 1 0.43 0.06 0.02 -0.28 0.07 -0.03 0.46 0.11 -0.04 9 1 0.14 -0.20 -0.28 0.19 -0.21 0.19 -0.04 0.00 -0.41 10 1 -0.03 0.06 0.15 -0.18 -0.29 -0.29 0.09 0.20 0.22 16 17 18 A' A" A" Frequencies -- 1506.7024 1510.8112 2937.0107 Red. masses -- 1.0392 1.0691 1.0589 Frc consts -- 1.3899 1.4377 5.3815 IR Inten -- 6.6586 19.9936 63.0723 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.01 -0.01 -0.00 0.03 0.03 -0.01 2 7 0.01 -0.03 0.00 0.00 -0.00 -0.06 0.00 -0.00 -0.00 3 6 0.01 -0.03 0.01 0.01 0.01 -0.00 -0.03 -0.03 -0.01 4 1 -0.09 -0.20 -0.13 0.11 0.20 0.14 -0.00 -0.08 0.10 5 1 0.24 0.38 0.06 -0.17 -0.31 -0.12 -0.12 0.05 0.01 6 1 -0.31 0.36 -0.07 0.22 -0.24 0.16 0.52 0.44 0.01 7 1 0.01 -0.03 -0.00 0.00 0.00 0.56 -0.00 0.00 -0.01 8 1 -0.09 -0.20 0.13 -0.11 -0.20 0.14 0.00 0.08 0.10 9 1 -0.31 0.36 0.07 -0.22 0.24 0.16 -0.52 -0.44 0.01 10 1 0.24 0.38 -0.06 0.17 0.31 -0.12 0.12 -0.05 0.01 19 20 21 A' A' A" Frequencies -- 2938.2613 3044.0983 3045.0298 Red. masses -- 1.0610 1.0719 1.0755 Frc consts -- 5.3971 5.8524 5.8753 IR Inten -- 218.0097 66.2817 29.9074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 -0.05 0.00 -0.02 0.05 -0.00 0.02 2 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.04 -0.03 -0.01 -0.05 0.00 0.02 -0.05 0.00 0.02 4 1 -0.00 -0.07 0.08 -0.03 0.19 -0.25 -0.03 0.20 -0.26 5 1 -0.09 0.03 0.01 0.53 -0.32 -0.03 0.52 -0.31 -0.03 6 1 0.52 0.45 0.02 0.08 0.08 0.00 0.11 0.10 0.00 7 1 0.00 0.01 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 8 1 -0.00 -0.07 -0.08 -0.03 0.19 0.25 0.03 -0.20 -0.26 9 1 0.52 0.45 -0.02 0.08 0.08 -0.00 -0.11 -0.10 0.00 10 1 -0.09 0.03 -0.01 0.53 -0.32 0.03 -0.52 0.31 -0.03 22 23 24 A" A' A' Frequencies -- 3090.7672 3090.7771 3514.3787 Red. masses -- 1.1015 1.1008 1.0743 Frc consts -- 6.1996 6.1959 7.8174 IR Inten -- 33.6225 46.8819 1.7042 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.04 0.02 -0.05 -0.04 -0.00 0.00 0.00 2 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.04 -0.00 3 6 -0.02 0.05 -0.04 0.02 -0.05 0.04 -0.00 0.00 -0.00 4 1 0.04 -0.37 0.49 -0.04 0.38 -0.50 0.00 -0.00 0.01 5 1 0.30 -0.16 -0.02 -0.28 0.16 0.02 0.02 -0.01 -0.00 6 1 -0.04 -0.02 -0.01 0.04 0.02 0.01 0.00 0.00 -0.00 7 1 -0.00 0.00 -0.01 0.02 -0.01 -0.00 0.80 -0.60 0.00 8 1 -0.04 0.37 0.49 -0.04 0.38 0.50 0.00 -0.00 -0.01 9 1 0.04 0.02 -0.01 0.04 0.02 -0.01 0.00 0.00 0.00 10 1 -0.30 0.16 -0.02 -0.28 0.16 -0.02 0.02 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.000 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 45.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 52.235950 194.555294 220.315185 X 0.000000 -0.126563 0.991959 Y 0.000000 0.991959 0.126563 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.65813 0.44519 0.39314 Rotational constants (GHZ): 34.54979 9.27624 8.19163 Zero-point vibrational energy 241365.9 (Joules/Mol) 57.68782 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 327.92 376.48 559.09 1135.63 1341.30 (Kelvin) 1485.80 1574.58 1660.39 1710.28 1819.00 2070.64 2104.03 2117.41 2129.82 2141.00 2167.81 2173.72 4225.70 4227.50 4379.78 4381.12 4446.92 4446.94 5056.41 Zero-point correction= 0.091931 (Hartree/Particle) Thermal correction to Energy= 0.096345 Thermal correction to Enthalpy= 0.097289 Thermal correction to Gibbs Free Energy= 0.066461 Sum of electronic and zero-point Energies= -135.123229 Sum of electronic and thermal Energies= -135.118815 Sum of electronic and thermal Enthalpies= -135.117871 Sum of electronic and thermal Free Energies= -135.148700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.458 13.927 64.916 Electronic 0.000 0.000 0.000 Translational 0.888 2.981 37.339 Rotational 0.888 2.981 22.329 Vibrational 58.681 7.965 5.247 Vibration 1 0.651 1.798 1.894 Vibration 2 0.669 1.743 1.650 Vibration 3 0.756 1.494 1.005 Q Log10(Q) Ln(Q) Total Bot 0.259875D-30 -30.585235 -70.425106 Total V=0 0.526649D+12 11.721521 26.989799 Vib (Bot) 0.129317D-41 -41.888345 -96.451478 Vib (Bot) 1 0.864485D+00 -0.063243 -0.145622 Vib (Bot) 2 0.741262D+00 -0.130028 -0.299401 Vib (Bot) 3 0.462182D+00 -0.335187 -0.771797 Vib (V=0) 0.262066D+01 0.418411 0.963428 Vib (V=0) 1 0.149867D+01 0.175705 0.404575 Vib (V=0) 2 0.139413D+01 0.144304 0.332271 Vib (V=0) 3 0.118089D+01 0.072210 0.166269 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118731D+08 7.074563 16.289784 Rotational 0.169257D+05 4.228546 9.736588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009495 -0.000006928 0.000048025 2 7 0.000025183 0.000011449 -0.000016624 3 6 -0.000047893 -0.000006928 -0.000010141 4 1 0.000009760 -0.000001048 0.000005065 5 1 0.000006451 -0.000000703 -0.000000802 6 1 0.000007005 0.000000486 0.000004227 7 1 0.000007674 0.000004939 -0.000005066 8 1 -0.000000823 -0.000001048 -0.000010965 9 1 -0.000001135 0.000000486 -0.000008103 10 1 0.000003272 -0.000000703 -0.000005617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048025 RMS 0.000014724 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023026 RMS 0.000007906 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 --- 0.00347 0.00353 0.02268 0.06104 0.06109 Eigenvalues --- 0.06179 0.06217 0.10328 0.12423 0.13009 Eigenvalues --- 0.15390 0.16296 0.16675 0.17874 0.24087 Eigenvalues --- 0.30454 0.30589 0.32671 0.32958 0.33280 Eigenvalues --- 0.33418 0.35437 0.36299 0.44135 Angle between quadratic step and forces= 70.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052984 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.90D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76045 -0.00002 0.00000 -0.00011 -0.00011 2.76034 R2 2.06221 0.00000 0.00000 0.00002 0.00002 2.06223 R3 2.08215 0.00000 0.00000 0.00002 0.00002 2.08217 R4 2.06569 0.00000 0.00000 0.00001 0.00001 2.06570 R5 2.76045 -0.00002 0.00000 -0.00011 -0.00011 2.76034 R6 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91719 R7 2.06221 0.00000 0.00000 0.00002 0.00002 2.06223 R8 2.06569 0.00000 0.00000 0.00001 0.00001 2.06570 R9 2.08215 0.00000 0.00000 0.00002 0.00002 2.08217 A1 1.91552 0.00001 0.00000 0.00010 0.00010 1.91562 A2 1.98090 0.00001 0.00000 0.00008 0.00008 1.98098 A3 1.91047 0.00000 0.00000 0.00001 0.00001 1.91049 A4 1.89190 -0.00001 0.00000 -0.00008 -0.00008 1.89182 A5 1.88312 -0.00001 0.00000 -0.00005 -0.00005 1.88308 A6 1.87921 -0.00001 0.00000 -0.00008 -0.00008 1.87913 A7 1.96586 0.00001 0.00000 0.00006 0.00006 1.96593 A8 1.90316 -0.00000 0.00000 0.00002 0.00002 1.90318 A9 1.90316 -0.00000 0.00000 0.00002 0.00002 1.90318 A10 1.91552 0.00001 0.00000 0.00010 0.00010 1.91562 A11 1.91047 0.00000 0.00000 0.00001 0.00001 1.91049 A12 1.98090 0.00001 0.00000 0.00008 0.00008 1.98098 A13 1.88312 -0.00001 0.00000 -0.00005 -0.00005 1.88308 A14 1.89190 -0.00001 0.00000 -0.00008 -0.00008 1.89182 A15 1.87921 -0.00001 0.00000 -0.00008 -0.00008 1.87913 D1 -3.07173 -0.00000 0.00000 -0.00095 -0.00095 -3.07268 D2 -0.95653 -0.00000 0.00000 -0.00087 -0.00087 -0.95739 D3 -0.95201 -0.00000 0.00000 -0.00092 -0.00092 -0.95293 D4 1.16319 -0.00000 0.00000 -0.00084 -0.00084 1.16235 D5 1.14780 -0.00001 0.00000 -0.00096 -0.00096 1.14684 D6 -3.02019 -0.00000 0.00000 -0.00088 -0.00088 -3.02106 D7 3.07173 0.00000 0.00000 0.00095 0.00095 3.07268 D8 -1.14780 0.00001 0.00000 0.00096 0.00096 -1.14684 D9 0.95201 0.00000 0.00000 0.00092 0.00092 0.95293 D10 0.95653 0.00000 0.00000 0.00087 0.00087 0.95739 D11 3.02019 0.00000 0.00000 0.00088 0.00088 3.02106 D12 -1.16319 0.00000 0.00000 0.00084 0.00084 -1.16235 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001333 0.001800 YES RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-2.472494D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4608 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1018 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4608 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0145 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0913 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0931 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.7511 -DE/DX = 0.0 ! ! A2 A(2,1,9) 113.497 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.4621 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.3979 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.8951 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6709 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6357 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.0431 -DE/DX = 0.0 ! ! A9 A(3,2,7) 109.0431 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.7511 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.4621 -DE/DX = 0.0 ! ! A12 A(2,3,6) 113.497 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.8951 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.3979 -DE/DX = 0.0 ! ! A15 A(5,3,6) 107.6709 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.997 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -54.8049 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -54.5464 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 66.6457 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 65.764 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -173.0439 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 175.997 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -65.764 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 54.5464 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 54.8049 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 173.0439 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -66.6457 -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 0.526984D+00 0.133946D+01 0.446795D+01 x 0.188980D+00 0.480340D+00 0.160224D+01 y 0.475852D+00 0.120950D+01 0.403444D+01 z -0.124752D+00 -0.317087D+00 -0.105769D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.436509D+02 0.646839D+01 0.719706D+01 aniso 0.639029D+01 0.946943D+00 0.105362D+01 xx 0.447404D+02 0.662984D+01 0.737669D+01 yx 0.145260D+01 0.215254D+00 0.239502D+00 yy 0.403071D+02 0.597289D+01 0.664574D+01 zx 0.136283D+01 0.201950D+00 0.224700D+00 zy -0.958909D+00 -0.142096D+00 -0.158103D+00 zz 0.459052D+02 0.680245D+01 0.756875D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00103776 -0.00023022 -0.00548840 7 0.98275849 -2.49249269 -0.67252667 6 3.64374401 -2.79958197 -0.00548840 1 4.24732182 -4.72804334 -0.41713090 1 4.79203183 -1.51758488 -1.14784819 1 4.04945931 -2.39725161 1.99672925 1 -0.04746523 -3.83308962 0.23139694 1 -2.01780635 0.08659070 -0.41713090 1 0.28537227 0.49537901 1.99672925 1 0.94424482 1.43936760 -1.14784819 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.526984D+00 0.133946D+01 0.446795D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.526984D+00 0.133946D+01 0.446795D+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 0.436509D+02 0.646839D+01 0.719706D+01 aniso 0.639029D+01 0.946943D+00 0.105362D+01 xx 0.449606D+02 0.666247D+01 0.741299D+01 yx -0.239994D+01 -0.355635D+00 -0.395697D+00 yy 0.436819D+02 0.647299D+01 0.720217D+01 zx 0.150439D+01 0.222927D+00 0.248040D+00 zy 0.195761D+01 0.290088D+00 0.322766D+00 zz 0.423102D+02 0.626973D+01 0.697601D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H7N1\ESSELMAN\30-May- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H7N dimethyl amine (THF, 298)\\0,1\C,-0.0005813615,-0.0 027248175,0.0009944768\N,-0.0069933453,-0.0081328558,1.4617379743\C,1. 3387500867,-0.0027248175,2.0298817014\H,1.2796239915,0.0646456098,3.11 74698237\H,1.8440570993,-0.9388223298,1.7783129662\H,1.9668199668,0.82 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ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 4 minutes 10.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.2 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 12:39:47 2026.