Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_ Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq ub3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf =conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=2,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- [N(CH3)4]+ freq --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 N 0.00001 0. 0. C -0.08737 1.44736 0. H 0.90744 1.89032 -0.0001 H -0.64983 1.77139 -0.88566 H -0.64964 1.77139 0.88578 C -1.20977 -0.79934 0.00001 H -2.09077 -0.15927 0.00023 H -1.20934 -1.44821 -0.88584 H -1.20911 -1.44856 0.88559 C 1.29714 -0.64802 0. H 1.18332 -1.73103 -0.00015 H 1.85901 -0.3229 -0.88564 H 1.85888 -0.32313 0.88581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 7 0 0.000006 0.000000 -0.000003 2 6 0 -0.087368 1.447364 -0.000001 3 1 0 0.907440 1.890318 -0.000104 4 1 0 -0.649829 1.771388 -0.885663 5 1 0 -0.649638 1.771390 0.885784 6 6 0 -1.209772 -0.799342 0.000005 7 1 0 -2.090773 -0.159271 0.000226 8 1 0 -1.209335 -1.448213 -0.885842 9 1 0 -1.209111 -1.448560 0.885590 10 6 0 1.297141 -0.648023 -0.000003 11 1 0 1.183317 -1.731026 -0.000145 12 1 0 1.859007 -0.322895 -0.885635 13 1 0 1.858875 -0.323132 0.885806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.449999 0.000000 3 H 2.096840 1.088968 0.000000 4 H 2.084345 1.098067 1.795396 0.000000 5 H 2.084341 1.098069 1.795392 1.771447 0.000000 6 C 1.450004 2.511469 3.422990 2.776076 2.776152 7 H 2.096837 2.568055 3.631817 2.566820 2.566814 8 H 2.084355 3.229224 4.051056 3.267855 3.717225 9 H 2.084362 3.229389 4.051216 3.717284 3.268193 10 C 1.449998 2.511476 2.568081 3.229340 3.229261 11 H 2.096825 3.422982 3.631837 4.051107 4.051112 12 H 2.084344 2.776066 2.566702 3.268070 3.717157 13 H 2.084338 2.776179 2.566988 3.717353 3.267975 6 7 8 9 10 6 C 0.000000 7 H 1.088969 0.000000 8 H 1.098070 1.795389 0.000000 9 H 1.098064 1.795401 1.771432 0.000000 10 C 2.511476 3.422987 2.776227 2.776046 0.000000 11 H 2.568056 3.631815 2.566949 2.566715 1.088968 12 H 3.229360 4.051208 3.268190 3.717218 1.098065 13 H 3.229244 4.051027 3.717318 3.267893 1.098070 11 12 13 11 H 0.000000 12 H 1.795406 0.000000 13 H 1.795398 1.771441 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000006 0.000000 -0.000003 2 6 0 -0.078795 1.447856 -0.000001 3 1 0 0.918619 1.884911 -0.000104 4 1 0 -0.639327 1.775206 -0.885663 5 1 0 -0.639136 1.775207 0.885784 6 6 0 -1.214485 -0.792163 0.000005 7 1 0 -2.091680 -0.146885 0.000226 8 1 0 -1.217891 -1.441025 -0.885842 9 1 0 -1.217669 -1.441373 0.885590 10 6 0 1.293280 -0.655694 -0.000003 11 1 0 1.173044 -1.738004 -0.000145 12 1 0 1.857062 -0.333899 -0.885635 13 1 0 1.856929 -0.334135 0.885806 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4231234 8.4230970 4.5731299 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9998632098 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 6.63D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=31957817. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -174.210783823 A.U. after 14 cycles NFock= 14 Conv=0.88D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 105 NBasis= 105 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 105 NOA= 17 NOB= 16 NVA= 88 NVB= 89 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=31906882. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 6.95D-15 2.38D-09 XBig12= 5.49D+01 3.29D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.95D-15 2.38D-09 XBig12= 1.10D+00 3.65D-01. 39 vectors produced by pass 2 Test12= 6.95D-15 2.38D-09 XBig12= 2.34D-02 6.16D-02. 39 vectors produced by pass 3 Test12= 6.95D-15 2.38D-09 XBig12= 9.32D-05 2.50D-03. 39 vectors produced by pass 4 Test12= 6.95D-15 2.38D-09 XBig12= 1.56D-07 8.20D-05. 39 vectors produced by pass 5 Test12= 6.95D-15 2.38D-09 XBig12= 2.33D-10 3.67D-06. 12 vectors produced by pass 6 Test12= 6.95D-15 2.38D-09 XBig12= 2.55D-13 7.98D-08. 1 vectors produced by pass 7 Test12= 6.95D-15 2.38D-09 XBig12= 2.35D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 247 with 42 vectors. Isotropic polarizability for W= 0.000000 39.38 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.66959 -10.43277 -10.43277 -10.43276 -1.20980 Alpha occ. eigenvalues -- -0.95553 -0.95553 -0.82257 -0.72785 -0.71425 Alpha occ. eigenvalues -- -0.71425 -0.62259 -0.62259 -0.61259 -0.61259 Alpha occ. eigenvalues -- -0.59901 -0.49407 Alpha virt. eigenvalues -- -0.11937 -0.07951 -0.05703 -0.05703 -0.04599 Alpha virt. eigenvalues -- -0.04599 -0.03555 -0.03554 -0.02727 0.01299 Alpha virt. eigenvalues -- 0.04121 0.04121 0.28261 0.28262 0.29280 Alpha virt. eigenvalues -- 0.29712 0.38756 0.38756 0.44086 0.44970 Alpha virt. eigenvalues -- 0.44970 0.57119 0.60179 0.60179 0.62812 Alpha virt. eigenvalues -- 0.62812 0.63176 0.66714 0.68991 0.72907 Alpha virt. eigenvalues -- 0.72908 0.74476 0.75922 0.75922 1.04699 Alpha virt. eigenvalues -- 1.04699 1.10331 1.10332 1.11308 1.33749 Alpha virt. eigenvalues -- 1.47686 1.55254 1.55255 1.62390 1.62391 Alpha virt. eigenvalues -- 1.70219 1.70220 1.72744 1.81074 1.81074 Alpha virt. eigenvalues -- 1.81811 1.82031 1.87925 1.88312 1.88313 Alpha virt. eigenvalues -- 1.89055 1.89056 2.09860 2.09861 2.12453 Alpha virt. eigenvalues -- 2.17457 2.20223 2.28328 2.28328 2.38299 Alpha virt. eigenvalues -- 2.38299 2.45262 2.49846 2.49846 2.58711 Alpha virt. eigenvalues -- 2.65039 2.65983 2.65983 2.78554 2.78555 Alpha virt. eigenvalues -- 2.94859 3.00245 3.00245 3.18730 3.19207 Alpha virt. eigenvalues -- 3.19344 3.19345 3.23571 3.23571 3.65717 Alpha virt. eigenvalues -- 4.20749 4.20749 4.29693 Beta occ. eigenvalues -- -14.65130 -10.43326 -10.43326 -10.43325 -1.17568 Beta occ. eigenvalues -- -0.95055 -0.95055 -0.80783 -0.70628 -0.70628 Beta occ. eigenvalues -- -0.68422 -0.61144 -0.61144 -0.60835 -0.60835 Beta occ. eigenvalues -- -0.59683 Beta virt. eigenvalues -- -0.34814 -0.11534 -0.06521 -0.05423 -0.05423 Beta virt. eigenvalues -- -0.04184 -0.04184 -0.03375 -0.03375 -0.02602 Beta virt. eigenvalues -- 0.02228 0.04733 0.04733 0.28357 0.28357 Beta virt. eigenvalues -- 0.30064 0.31441 0.39118 0.39118 0.44195 Beta virt. eigenvalues -- 0.45304 0.45305 0.60729 0.60730 0.61609 Beta virt. eigenvalues -- 0.63602 0.63602 0.64332 0.67966 0.69194 Beta virt. eigenvalues -- 0.73217 0.73217 0.74887 0.76446 0.76447 Beta virt. eigenvalues -- 1.06275 1.06275 1.10573 1.10573 1.13416 Beta virt. eigenvalues -- 1.34093 1.48667 1.55558 1.55558 1.65099 Beta virt. eigenvalues -- 1.65100 1.70784 1.70785 1.75582 1.81746 Beta virt. eigenvalues -- 1.81747 1.82515 1.82701 1.88196 1.89288 Beta virt. eigenvalues -- 1.89289 1.89371 1.89372 2.10270 2.10271 Beta virt. eigenvalues -- 2.12790 2.18083 2.23503 2.29657 2.29657 Beta virt. eigenvalues -- 2.38864 2.38865 2.45890 2.50532 2.50533 Beta virt. eigenvalues -- 2.59093 2.65952 2.66794 2.66794 2.79110 Beta virt. eigenvalues -- 2.79111 2.95413 3.00886 3.00886 3.19048 Beta virt. eigenvalues -- 3.19919 3.20099 3.20099 3.23672 3.23673 Beta virt. eigenvalues -- 3.68513 4.20728 4.20728 4.30169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.710835 0.252696 -0.029706 -0.030167 -0.030168 0.252695 2 C 0.252696 4.894312 0.392472 0.379901 0.379898 -0.036348 3 H -0.029706 0.392472 0.478679 -0.020781 -0.020782 0.003338 4 H -0.030167 0.379901 -0.020781 0.478073 -0.023492 -0.001877 5 H -0.030168 0.379898 -0.020782 -0.023492 0.478074 -0.001878 6 C 0.252695 -0.036348 0.003338 -0.001877 -0.001878 4.894309 7 H -0.029706 -0.001185 0.000141 0.000758 0.000759 0.392471 8 H -0.030167 0.001655 -0.000160 0.000221 -0.000026 0.379896 9 H -0.030166 0.001656 -0.000160 -0.000026 0.000221 0.379903 10 C 0.252693 -0.036348 -0.001186 0.001656 0.001655 -0.036348 11 H -0.029707 0.003338 0.000141 -0.000160 -0.000160 -0.001186 12 H -0.030167 -0.001878 0.000759 0.000221 -0.000026 0.001656 13 H -0.030168 -0.001876 0.000757 -0.000026 0.000221 0.001655 7 8 9 10 11 12 1 N -0.029706 -0.030167 -0.030166 0.252693 -0.029707 -0.030167 2 C -0.001185 0.001655 0.001656 -0.036348 0.003338 -0.001878 3 H 0.000141 -0.000160 -0.000160 -0.001186 0.000141 0.000759 4 H 0.000758 0.000221 -0.000026 0.001656 -0.000160 0.000221 5 H 0.000759 -0.000026 0.000221 0.001655 -0.000160 -0.000026 6 C 0.392471 0.379896 0.379903 -0.036348 -0.001186 0.001656 7 H 0.478682 -0.020782 -0.020781 0.003338 0.000141 -0.000160 8 H -0.020782 0.478074 -0.023493 -0.001876 0.000758 0.000221 9 H -0.020781 -0.023493 0.478075 -0.001878 0.000758 -0.000026 10 C 0.003338 -0.001876 -0.001878 4.894310 0.392472 0.379902 11 H 0.000141 0.000758 0.000758 0.392472 0.478680 -0.020781 12 H -0.000160 0.000221 -0.000026 0.379902 -0.020781 0.478073 13 H -0.000160 -0.000026 0.000221 0.379898 -0.020782 -0.023492 13 1 N -0.030168 2 C -0.001876 3 H 0.000757 4 H -0.000026 5 H 0.000221 6 C 0.001655 7 H -0.000160 8 H -0.000026 9 H 0.000221 10 C 0.379898 11 H -0.020782 12 H -0.023492 13 H 0.478073 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 1.072270 -0.053017 -0.000137 -0.014334 -0.014337 -0.053017 2 C -0.053017 -0.029767 0.001444 0.016360 0.016363 0.003295 3 H -0.000137 0.001444 -0.000140 -0.000532 -0.000534 -0.000105 4 H -0.014334 0.016360 -0.000532 0.055290 -0.010364 0.000913 5 H -0.014337 0.016363 -0.000534 -0.010364 0.055300 0.000913 6 C -0.053017 0.003295 -0.000105 0.000913 0.000913 -0.029768 7 H -0.000137 0.000240 0.000003 -0.000050 -0.000048 0.001444 8 H -0.014340 0.000311 0.000000 0.000742 -0.000282 0.016366 9 H -0.014331 0.000310 0.000000 -0.000282 0.000742 0.016357 10 C -0.053018 0.003295 0.000240 0.000311 0.000311 0.003295 11 H -0.000137 -0.000105 0.000003 0.000000 0.000000 0.000240 12 H -0.014332 0.000913 -0.000049 0.000742 -0.000282 0.000310 13 H -0.014339 0.000913 -0.000049 -0.000282 0.000742 0.000311 7 8 9 10 11 12 1 N -0.000137 -0.014340 -0.014331 -0.053018 -0.000137 -0.014332 2 C 0.000240 0.000311 0.000310 0.003295 -0.000105 0.000913 3 H 0.000003 0.000000 0.000000 0.000240 0.000003 -0.000049 4 H -0.000050 0.000742 -0.000282 0.000311 0.000000 0.000742 5 H -0.000048 -0.000282 0.000742 0.000311 0.000000 -0.000282 6 C 0.001444 0.016366 0.016357 0.003295 0.000240 0.000310 7 H -0.000140 -0.000536 -0.000531 -0.000105 0.000003 0.000000 8 H -0.000536 0.055309 -0.010364 0.000913 -0.000048 0.000742 9 H -0.000531 -0.010364 0.055280 0.000913 -0.000050 -0.000282 10 C -0.000105 0.000913 0.000913 -0.029766 0.001444 0.016359 11 H 0.000003 -0.000048 -0.000050 0.001444 -0.000140 -0.000531 12 H 0.000000 0.000742 -0.000282 0.016359 -0.000531 0.055283 13 H 0.000000 -0.000282 0.000742 0.016365 -0.000535 -0.010364 13 1 N -0.014339 2 C 0.000913 3 H -0.000049 4 H -0.000282 5 H 0.000742 6 C 0.000311 7 H 0.000000 8 H -0.000282 9 H 0.000742 10 C 0.016365 11 H -0.000535 12 H -0.010364 13 H 0.055307 Mulliken charges and spin densities: 1 2 1 N -0.198798 0.826794 2 C -0.228293 -0.039445 3 H 0.196487 0.000143 4 H 0.215701 0.048514 5 H 0.215704 0.048523 6 C -0.228287 -0.039446 7 H 0.196484 0.000143 8 H 0.215706 0.048531 9 H 0.215696 0.048505 10 C -0.228289 -0.039445 11 H 0.196485 0.000143 12 H 0.215698 0.048509 13 H 0.215706 0.048529 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.198798 0.826794 2 C 0.399598 0.057736 6 C 0.399600 0.057734 10 C 0.399600 0.057736 APT charges: 1 1 N 0.132546 2 C 0.025227 3 H 0.072615 4 H 0.095650 5 H 0.095650 6 C 0.025238 7 H 0.072608 8 H 0.095658 9 H 0.095647 10 C 0.025236 11 H 0.072615 12 H 0.095649 13 H 0.095660 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.132546 2 C 0.289143 6 C 0.289151 10 C 0.289161 Electronic spatial extent (au): = 317.5713 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8845 YY= -16.8844 ZZ= -23.0379 XY= 0.0001 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0511 YY= 2.0512 ZZ= -4.1023 XY= 0.0001 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5913 YYY= 2.6420 ZZZ= 0.0001 XYY= -1.5914 XXY= -2.6421 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0001 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.7639 YYYY= -157.7632 ZZZZ= -38.7790 XXXY= 0.0003 XXXZ= -0.0009 YYYX= 0.0005 YYYZ= -0.0005 ZZZX= 0.0019 ZZZY= 0.0011 XXYY= -52.5878 XXZZ= -32.1142 YYZZ= -32.1142 XXYZ= -0.0003 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 1.369998632098D+02 E-N=-6.689995059068D+02 KE= 1.724447203793D+02 Exact polarizability: 43.271 0.000 43.271 0.001 0.000 31.586 Approx polarizability: 55.194 0.000 55.194 0.001 0.000 43.683 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.15907 51.39748 18.33990 17.14435 2 C(13) -0.02159 -24.27374 -8.66147 -8.09685 3 H(1) 0.00012 0.52589 0.18765 0.17542 4 H(1) 0.02665 119.10880 42.50098 39.73042 5 H(1) 0.02665 119.13090 42.50887 39.73779 6 C(13) -0.02159 -24.27376 -8.66148 -8.09686 7 H(1) 0.00012 0.52578 0.18761 0.17538 8 H(1) 0.02666 119.15035 42.51581 39.74428 9 H(1) 0.02664 119.08664 42.49307 39.72303 10 C(13) -0.02159 -24.27356 -8.66141 -8.09679 11 H(1) 0.00012 0.52592 0.18766 0.17543 12 H(1) 0.02664 119.09579 42.49634 39.72608 13 H(1) 0.02666 119.14639 42.51439 39.74296 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.968983 -0.968983 1.937966 2 Atom -0.034990 0.005688 0.029302 3 Atom -0.002682 0.011148 -0.008466 4 Atom -0.004439 0.008516 -0.004077 5 Atom -0.004443 0.008515 -0.004072 6 Atom -0.006452 -0.022849 0.029301 7 Atom 0.017120 -0.008654 -0.008466 8 Atom -0.002240 0.006310 -0.004070 9 Atom -0.002242 0.006322 -0.004079 10 Atom -0.002511 -0.026792 0.029303 11 Atom -0.001740 0.010205 -0.008466 12 Atom 0.012797 -0.008719 -0.004078 13 Atom 0.012792 -0.008721 -0.004071 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000029 0.000012 2 Atom -0.002276 0.000003 0.000001 3 Atom 0.010888 0.000000 -0.000001 4 Atom -0.008682 0.008760 -0.010436 5 Atom -0.008680 -0.008761 0.010437 6 Atom 0.018752 0.000000 -0.000001 7 Atom 0.000544 -0.000002 -0.000001 8 Atom 0.009952 0.004660 0.012806 9 Atom 0.009950 -0.004657 -0.012803 10 Atom -0.016476 0.000001 0.000002 11 Atom -0.011432 -0.000001 0.000000 12 Atom -0.001268 -0.013417 -0.002369 13 Atom -0.001272 0.013420 0.002368 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9690 -37.372 -13.335 -12.466 -0.6614 0.7501 0.0000 1 N(14) Bbb -0.9690 -37.372 -13.335 -12.466 0.7501 0.6614 0.0000 Bcc 1.9380 74.743 26.670 24.932 0.0000 0.0000 1.0000 Baa -0.0351 -4.712 -1.681 -1.572 0.9984 0.0557 -0.0001 2 C(13) Bbb 0.0058 0.780 0.278 0.260 -0.0557 0.9984 0.0000 Bcc 0.0293 3.932 1.403 1.312 0.0000 0.0000 1.0000 Baa -0.0087 -4.623 -1.650 -1.542 0.8764 -0.4816 -0.0011 3 H(1) Bbb -0.0085 -4.517 -1.612 -1.507 0.0010 -0.0005 1.0000 Bcc 0.0171 9.140 3.261 3.049 0.4816 0.8764 0.0000 Baa -0.0131 -7.004 -2.499 -2.336 -0.6570 0.0970 0.7477 4 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 0.6131 0.6458 0.4550 Bcc 0.0202 10.783 3.848 3.597 -0.4387 0.7574 -0.4837 Baa -0.0131 -7.004 -2.499 -2.336 0.6572 -0.0969 0.7475 5 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 0.6130 0.6458 -0.4552 Bcc 0.0202 10.783 3.848 3.597 -0.4386 0.7574 0.4838 Baa -0.0351 -4.712 -1.681 -1.572 -0.5475 0.8368 0.0000 6 C(13) Bbb 0.0058 0.780 0.278 0.260 0.8368 0.5475 0.0000 Bcc 0.0293 3.932 1.403 1.312 0.0000 0.0000 1.0000 Baa -0.0087 -4.623 -1.650 -1.542 -0.0211 0.9998 0.0044 7 H(1) Bbb -0.0085 -4.517 -1.612 -1.507 0.0002 -0.0044 1.0000 Bcc 0.0171 9.140 3.262 3.049 0.9998 0.0211 -0.0001 Baa -0.0131 -7.004 -2.499 -2.336 0.2448 -0.6177 0.7474 8 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 0.8657 -0.2079 -0.4553 Bcc 0.0202 10.783 3.848 3.597 0.4366 0.7584 0.4838 Baa -0.0131 -7.004 -2.499 -2.336 -0.2444 0.6173 0.7478 9 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 0.8659 -0.2083 0.4549 Bcc 0.0202 10.782 3.847 3.597 0.4365 0.7587 -0.4836 Baa -0.0351 -4.712 -1.682 -1.572 0.4510 0.8925 0.0000 10 C(13) Bbb 0.0058 0.780 0.278 0.260 0.8925 -0.4510 0.0000 Bcc 0.0293 3.932 1.403 1.312 0.0000 0.0000 1.0000 Baa -0.0087 -4.623 -1.650 -1.542 0.8553 0.5181 0.0034 11 H(1) Bbb -0.0085 -4.517 -1.612 -1.507 -0.0029 -0.0018 1.0000 Bcc 0.0171 9.141 3.262 3.049 -0.5182 0.8553 0.0000 Baa -0.0131 -7.004 -2.499 -2.336 0.4124 0.5204 0.7477 12 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 -0.2526 0.8539 -0.4549 Bcc 0.0202 10.783 3.847 3.597 0.8753 0.0013 -0.4837 Baa -0.0131 -7.005 -2.499 -2.336 -0.4125 -0.5207 0.7474 13 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 -0.2528 0.8537 0.4553 Bcc 0.0202 10.783 3.848 3.597 0.8752 0.0011 0.4838 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.0782 -5.0457 0.0009 0.0010 0.0013 6.4640 Low frequencies --- 79.6495 80.5839 108.2033 Diagonal vibrational polarizability: 0.9764920 0.9765060 14.5178137 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 -- 79.6492 80.5828 108.2022 Red. masses -- 1.0607 1.0607 1.0886 Frc consts -- 0.0040 0.0041 0.0075 IR Inten -- 0.0000 0.0001 5.5158 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 2 6 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 -0.01 3 1 0.00 0.00 0.21 0.00 0.00 0.39 0.00 0.00 0.27 4 1 0.12 0.04 -0.01 0.38 0.00 -0.26 0.29 -0.05 -0.22 5 1 -0.12 -0.04 -0.01 -0.38 0.00 -0.26 -0.29 0.05 -0.22 6 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.01 7 1 0.00 0.00 -0.44 0.00 0.00 -0.02 0.00 0.00 0.26 8 1 0.21 -0.33 0.23 0.01 -0.09 0.12 -0.10 0.27 -0.22 9 1 -0.21 0.33 0.23 -0.01 0.09 0.12 0.10 -0.27 -0.22 10 6 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.01 11 1 0.00 0.00 0.23 0.00 0.00 -0.38 0.00 0.00 0.26 12 1 -0.15 -0.22 -0.22 0.12 0.28 0.14 -0.18 -0.22 -0.22 13 1 0.15 0.22 -0.22 -0.12 -0.28 0.14 0.18 0.22 -0.22 4 5 6 A A A Frequencies -- 331.8224 410.2423 410.2767 Red. masses -- 2.1760 2.3133 2.3133 Frc consts -- 0.1412 0.2294 0.2294 IR Inten -- 3.9260 0.0721 0.0722 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.28 0.03 0.12 0.00 -0.12 0.03 0.00 2 6 0.00 0.00 -0.07 -0.07 0.14 0.00 0.19 0.06 0.00 3 1 0.00 0.00 -0.34 -0.11 0.22 0.00 0.33 -0.26 0.00 4 1 -0.14 -0.26 -0.08 -0.11 0.08 0.00 0.31 0.24 -0.01 5 1 0.14 0.26 -0.08 -0.11 0.08 0.00 0.31 0.24 0.01 6 6 0.00 0.00 -0.07 0.17 -0.05 0.00 0.00 -0.19 0.00 7 1 0.00 0.00 -0.34 0.02 -0.26 0.00 -0.15 -0.39 0.00 8 1 0.29 0.01 -0.08 0.32 -0.06 0.01 0.17 -0.19 0.00 9 1 -0.29 -0.01 -0.08 0.32 -0.06 -0.01 0.17 -0.19 0.00 10 6 0.00 0.00 -0.07 -0.12 -0.17 0.00 -0.12 0.10 0.00 11 1 0.00 0.00 -0.34 -0.46 -0.13 0.00 -0.02 0.09 0.00 12 1 -0.16 0.25 -0.08 -0.02 -0.36 0.00 -0.14 0.15 0.00 13 1 0.16 -0.25 -0.08 -0.02 -0.36 0.00 -0.14 0.15 0.00 7 8 9 A A A Frequencies -- 768.2081 1020.7992 1020.9477 Red. masses -- 4.1847 1.2126 1.2127 Frc consts -- 1.4550 0.7445 0.7447 IR Inten -- 0.0000 0.0003 0.0008 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.31 0.00 0.00 0.00 -0.05 0.00 0.00 0.10 3 1 0.00 0.27 0.00 0.00 0.00 0.11 0.00 0.00 -0.26 4 1 0.01 0.29 -0.02 -0.02 0.25 0.06 0.07 -0.45 -0.12 5 1 0.01 0.29 0.02 0.02 -0.24 0.06 -0.07 0.45 -0.12 6 6 -0.26 -0.18 0.00 0.00 0.00 0.11 0.00 0.00 -0.01 7 1 -0.23 -0.13 0.00 0.00 0.00 -0.28 0.00 0.00 0.03 8 1 -0.25 -0.14 -0.02 0.41 0.32 -0.13 -0.01 -0.02 0.01 9 1 -0.25 -0.14 0.02 -0.41 -0.32 -0.13 0.00 0.02 0.01 10 6 0.28 -0.13 0.00 0.00 0.00 -0.07 0.00 0.00 -0.09 11 1 0.23 -0.13 0.00 0.00 0.00 0.17 0.00 0.00 0.22 12 1 0.25 -0.15 -0.02 0.26 -0.09 0.08 0.40 -0.17 0.11 13 1 0.25 -0.15 0.02 -0.26 0.09 0.07 -0.41 0.18 0.11 10 11 12 A A A Frequencies -- 1021.5159 1021.5621 1091.6281 Red. masses -- 2.2037 2.2042 1.2150 Frc consts -- 1.3548 1.3553 0.8530 IR Inten -- 3.7785 3.7823 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.17 -0.06 0.00 0.06 0.17 0.00 0.00 0.00 0.00 2 6 0.08 0.09 0.00 0.08 -0.16 0.00 0.08 0.01 0.00 3 1 -0.10 0.53 0.01 -0.06 0.14 0.00 -0.09 0.41 0.00 4 1 -0.13 -0.22 0.03 -0.12 -0.23 0.08 -0.15 -0.23 0.05 5 1 -0.12 -0.23 -0.02 -0.12 -0.23 -0.08 -0.15 -0.23 -0.05 6 6 -0.03 -0.14 0.00 -0.15 -0.05 0.00 -0.05 0.06 0.00 7 1 0.28 0.28 0.00 -0.31 -0.25 0.00 -0.31 -0.28 0.00 8 1 -0.35 -0.01 -0.08 0.10 0.00 -0.02 0.27 -0.01 0.05 9 1 -0.36 -0.01 0.08 0.09 0.00 0.02 0.27 -0.01 -0.05 10 6 -0.17 0.07 0.00 0.06 0.10 0.00 -0.03 -0.07 0.00 11 1 -0.13 0.07 0.00 -0.52 0.16 0.00 0.40 -0.12 0.00 12 1 -0.06 0.08 0.06 0.19 -0.30 -0.06 -0.12 0.24 0.05 13 1 -0.05 0.08 -0.06 0.18 -0.30 0.06 -0.12 0.24 -0.05 13 14 15 A A A Frequencies -- 1135.6599 1301.1259 1301.1709 Red. masses -- 1.5186 2.2271 2.2269 Frc consts -- 1.1540 2.2214 2.2213 IR Inten -- 2.0306 17.0852 17.0729 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.13 0.21 0.10 0.00 -0.10 0.21 0.00 2 6 0.00 0.00 -0.09 -0.13 -0.06 0.00 0.05 -0.10 0.00 3 1 0.00 0.00 0.26 0.03 -0.40 0.00 -0.02 0.06 0.00 4 1 -0.10 0.33 0.10 0.29 0.20 -0.16 -0.19 0.04 0.18 5 1 0.10 -0.33 0.10 0.29 0.20 0.16 -0.19 0.04 -0.18 6 6 0.00 0.00 -0.09 -0.11 -0.04 0.00 0.07 -0.12 0.00 7 1 0.00 0.00 0.26 -0.13 -0.07 0.00 0.31 0.21 0.00 8 1 -0.23 -0.25 0.10 0.11 0.08 -0.07 -0.30 0.22 -0.23 9 1 0.23 0.25 0.10 0.11 0.08 0.07 -0.30 0.22 0.23 10 6 0.00 0.00 -0.09 -0.10 -0.07 0.00 0.04 -0.12 0.00 11 1 0.00 0.00 0.26 0.23 -0.10 0.00 0.28 -0.15 0.00 12 1 0.33 -0.08 0.10 0.10 0.30 0.24 -0.09 0.23 0.05 13 1 -0.33 0.08 0.10 0.10 0.30 -0.24 -0.09 0.23 -0.05 16 17 18 A A A Frequencies -- 1424.6787 1427.4870 1427.5987 Red. masses -- 1.0954 1.1466 1.1464 Frc consts -- 1.3099 1.3765 1.3766 IR Inten -- 0.0064 23.1663 23.1501 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.04 0.07 0.00 0.07 -0.04 0.00 2 6 -0.02 0.04 0.00 -0.02 0.01 0.00 0.00 -0.06 0.00 3 1 0.04 -0.09 0.00 0.03 -0.10 0.00 -0.11 0.20 0.00 4 1 0.17 -0.28 -0.23 0.09 -0.17 -0.13 -0.07 0.44 0.22 5 1 0.17 -0.28 0.23 0.09 -0.17 0.13 -0.07 0.44 -0.22 6 6 -0.03 -0.04 0.00 0.04 0.03 0.00 -0.03 0.00 0.00 7 1 0.06 0.08 0.00 -0.14 -0.21 0.00 0.00 0.04 0.00 8 1 0.17 0.29 -0.23 -0.35 -0.32 0.25 0.09 0.00 0.00 9 1 0.17 0.29 0.23 -0.35 -0.32 -0.25 0.09 0.00 0.00 10 6 0.05 0.00 0.00 0.04 -0.03 0.00 0.04 0.00 0.00 11 1 -0.10 0.01 0.00 -0.15 -0.01 0.00 -0.20 0.02 0.00 12 1 -0.33 -0.01 -0.23 -0.27 0.14 -0.13 -0.37 0.08 -0.21 13 1 -0.33 -0.01 0.23 -0.27 0.14 0.13 -0.37 0.08 0.21 19 20 21 A A A Frequencies -- 1460.9972 1461.0536 1462.6229 Red. masses -- 1.0445 1.0444 1.0433 Frc consts -- 1.3135 1.3136 1.3150 IR Inten -- 0.0072 0.0390 63.5574 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.02 3 1 0.00 0.00 0.51 0.00 0.00 -0.31 0.00 0.00 0.40 4 1 -0.24 -0.24 0.04 0.15 0.12 -0.03 -0.19 -0.23 0.02 5 1 0.24 0.24 0.04 -0.15 -0.12 -0.03 0.19 0.23 0.02 6 6 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.02 7 1 0.00 0.00 -0.52 0.00 0.00 -0.30 0.00 0.00 0.38 8 1 -0.32 0.10 -0.04 -0.21 0.05 -0.02 0.28 -0.05 0.02 9 1 0.32 -0.10 -0.04 0.21 -0.05 -0.02 -0.28 0.05 0.02 10 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.58 0.00 0.00 0.41 12 1 0.02 -0.01 0.00 -0.09 0.37 0.05 -0.10 0.28 0.03 13 1 -0.02 0.01 0.00 0.09 -0.37 0.05 0.10 -0.29 0.03 22 23 24 A A A Frequencies -- 1492.6724 1492.7753 1510.2904 Red. masses -- 1.1118 1.1118 1.0955 Frc consts -- 1.4595 1.4597 1.4723 IR Inten -- 17.2029 17.2032 0.0001 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.06 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.01 -0.05 0.00 0.02 0.05 0.00 3 1 0.00 -0.04 0.00 -0.24 0.52 0.00 0.18 -0.36 0.00 4 1 0.01 -0.03 -0.02 0.35 0.03 -0.19 -0.25 -0.12 0.10 5 1 0.01 -0.03 0.02 0.35 0.03 0.19 -0.25 -0.12 -0.10 6 6 -0.05 -0.02 0.00 -0.01 -0.01 0.00 -0.05 -0.01 0.00 7 1 0.27 0.40 0.00 0.19 0.26 0.00 0.21 0.34 0.00 8 1 0.16 -0.26 0.17 0.12 -0.13 0.08 0.23 -0.15 0.10 9 1 0.16 -0.26 -0.17 0.12 -0.13 -0.08 0.23 -0.15 -0.10 10 6 -0.03 0.02 0.00 0.03 -0.03 0.00 0.03 -0.04 0.00 11 1 0.52 -0.05 0.00 -0.26 0.01 0.00 -0.40 0.02 0.00 12 1 -0.12 -0.28 -0.16 0.10 0.15 0.11 0.02 0.27 0.10 13 1 -0.12 -0.28 0.16 0.10 0.15 -0.11 0.02 0.27 -0.10 25 26 27 A A A Frequencies -- 3022.4131 3022.4343 3032.9489 Red. masses -- 1.0350 1.0350 1.0373 Frc consts -- 5.5703 5.5704 5.6218 IR Inten -- 23.9224 23.9229 0.0001 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.02 0.02 0.00 3 1 0.17 0.07 0.00 0.18 0.08 0.00 -0.18 -0.08 0.00 4 1 -0.18 0.11 -0.31 -0.20 0.11 -0.33 0.19 -0.11 0.31 5 1 -0.18 0.11 0.31 -0.20 0.11 0.33 0.19 -0.11 -0.31 6 6 -0.02 -0.04 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 7 1 0.21 -0.16 0.00 -0.05 0.03 0.00 0.15 -0.11 0.00 8 1 0.00 0.30 0.44 0.00 -0.07 -0.10 0.00 0.22 0.31 9 1 0.00 0.30 -0.43 0.00 -0.07 0.10 0.00 0.22 -0.31 10 6 -0.01 0.00 0.00 0.04 0.01 0.00 0.03 0.00 0.00 11 1 -0.01 -0.08 0.00 0.03 0.25 0.00 0.02 0.19 0.00 12 1 0.08 0.05 -0.13 -0.26 -0.15 0.43 -0.19 -0.11 0.31 13 1 0.08 0.05 0.13 -0.26 -0.15 -0.43 -0.19 -0.11 -0.32 28 29 30 A A A Frequencies -- 3086.0899 3088.4000 3088.4272 Red. masses -- 1.1008 1.1008 1.1008 Frc consts -- 6.1769 6.1862 6.1863 IR Inten -- 13.0038 0.0008 0.0002 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.06 3 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 4 1 -0.22 0.12 -0.32 0.19 -0.11 0.29 0.23 -0.13 0.35 5 1 0.22 -0.12 -0.32 -0.19 0.11 0.29 -0.23 0.13 0.35 6 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.01 7 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 -0.25 -0.33 0.00 -0.34 -0.45 0.00 0.06 0.07 9 1 0.00 0.25 -0.33 0.00 0.34 -0.45 0.00 -0.06 0.07 10 6 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.07 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.21 0.13 -0.32 -0.11 -0.06 0.17 0.28 0.17 -0.43 13 1 -0.21 -0.13 -0.32 0.11 0.06 0.17 -0.28 -0.17 -0.43 31 32 33 A A A Frequencies -- 3188.1155 3189.9716 3190.0156 Red. masses -- 1.1034 1.1033 1.1033 Frc consts -- 6.6079 6.6151 6.6153 IR Inten -- 0.0011 4.4886 4.4884 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.01 0.00 -0.06 -0.01 0.00 0.05 0.01 0.00 3 1 0.51 0.21 0.00 0.55 0.23 0.00 -0.45 -0.19 0.00 4 1 0.06 -0.04 0.11 0.06 -0.04 0.12 -0.05 0.03 -0.09 5 1 0.06 -0.04 -0.11 0.06 -0.04 -0.12 -0.05 0.03 0.09 6 6 0.04 -0.04 0.00 -0.05 0.05 0.00 -0.02 0.02 0.00 7 1 -0.44 0.33 0.00 0.58 -0.44 0.00 0.20 -0.16 0.00 8 1 0.00 0.07 0.11 0.00 -0.09 -0.14 0.00 -0.03 -0.05 9 1 0.00 0.07 -0.11 0.00 -0.09 0.14 0.00 -0.03 0.05 10 6 0.01 0.05 0.00 0.00 0.01 0.00 0.02 0.07 0.00 11 1 -0.07 -0.53 0.00 -0.02 -0.14 0.00 -0.09 -0.76 0.00 12 1 -0.06 -0.03 0.10 -0.01 -0.01 0.02 -0.09 -0.04 0.15 13 1 -0.06 -0.03 -0.10 -0.01 -0.01 -0.02 -0.09 -0.04 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 59.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 214.26033 214.26100 394.64027 X 0.95425 0.29902 0.00000 Y -0.29902 0.95425 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40425 0.40424 0.21948 Rotational constants (GHZ): 8.42312 8.42310 4.57313 Zero-point vibrational energy 312060.2 (Joules/Mol) 74.58417 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.60 115.94 155.68 477.42 590.25 (Kelvin) 590.30 1105.28 1468.70 1468.91 1469.73 1469.80 1570.61 1633.96 1872.03 1872.09 2049.79 2053.83 2053.99 2102.05 2102.13 2104.39 2147.62 2147.77 2172.97 4348.57 4348.60 4363.73 4440.19 4443.51 4443.55 4586.98 4589.65 4589.72 Zero-point correction= 0.118857 (Hartree/Particle) Thermal correction to Energy= 0.125282 Thermal correction to Enthalpy= 0.126227 Thermal correction to Gibbs Free Energy= 0.088696 Sum of electronic and zero-point Energies= -174.091926 Sum of electronic and thermal Energies= -174.085501 Sum of electronic and thermal Enthalpies= -174.084557 Sum of electronic and thermal Free Energies= -174.122088 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.616 20.067 78.991 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 38.149 Rotational 0.889 2.981 24.408 Vibrational 76.838 14.106 15.056 Vibration 1 0.600 1.963 3.900 Vibration 2 0.600 1.962 3.877 Vibration 3 0.606 1.943 3.301 Vibration 4 0.714 1.612 1.251 Vibration 5 0.774 1.448 0.926 Vibration 6 0.774 1.448 0.926 Q Log10(Q) Ln(Q) Total Bot 0.159582D-40 -40.797017 -93.938604 Total V=0 0.747297D+14 13.873493 31.944898 Vib (Bot) 0.927938D-53 -53.032481 -122.111800 Vib (Bot) 1 0.258577D+01 0.412590 0.950024 Vib (Bot) 2 0.255545D+01 0.407467 0.938227 Vib (Bot) 3 0.189358D+01 0.277283 0.638468 Vib (Bot) 4 0.562459D+00 -0.249909 -0.575437 Vib (Bot) 5 0.431185D+00 -0.365337 -0.841219 Vib (Bot) 6 0.431137D+00 -0.365384 -0.841329 Vib (V=0) 0.434540D+02 1.638029 3.771702 Vib (V=0) 1 0.313367D+01 0.496053 1.142205 Vib (V=0) 2 0.310390D+01 0.491908 1.132660 Vib (V=0) 3 0.245848D+01 0.390666 0.899543 Vib (V=0) 4 0.125257D+01 0.097802 0.225197 Vib (V=0) 5 0.116024D+01 0.064549 0.148629 Vib (V=0) 6 0.116021D+01 0.064537 0.148602 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.178461D+08 7.251544 16.697298 Rotational 0.481825D+05 4.682890 10.782752 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000007357 -0.000000105 -0.000000085 2 6 -0.000001834 0.000000790 0.000000305 3 1 0.000000744 -0.000001254 0.000000069 4 1 0.000001104 0.000000260 0.000000548 5 1 0.000001086 0.000000383 -0.000000670 6 6 -0.000001861 -0.000000040 -0.000000333 7 1 0.000001890 0.000000000 0.000000055 8 1 0.000001031 0.000001228 -0.000000658 9 1 0.000000653 0.000001210 0.000000985 10 6 0.000000038 0.000000167 0.000000131 11 1 0.000000285 0.000000968 -0.000000012 12 1 0.000002171 -0.000001860 0.000000728 13 1 0.000002048 -0.000001750 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007357 RMS 0.000001560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00027 0.00028 0.00049 0.01111 0.01379 Eigenvalues --- 0.01379 0.05489 0.05978 0.05979 0.06722 Eigenvalues --- 0.07253 0.07253 0.09691 0.10429 0.10511 Eigenvalues --- 0.10512 0.10546 0.10546 0.17880 0.17880 Eigenvalues --- 0.21290 0.23513 0.41059 0.41060 0.59379 Eigenvalues --- 0.71469 0.71470 0.72912 0.72917 0.73452 Eigenvalues --- 0.77857 0.93380 0.93380 Angle between quadratic step and forces= 85.30 degrees. Linear search not attempted -- first point. TrRot= -0.000004 0.000001 0.000001 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 Y1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Z1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X2 -0.16510 0.00000 0.00000 -0.00001 -0.00002 -0.16512 Y2 2.73512 0.00000 0.00000 0.00001 0.00001 2.73513 Z2 0.00000 0.00000 0.00000 0.00010 0.00010 0.00010 X3 1.71481 0.00000 0.00000 0.00000 0.00000 1.71481 Y3 3.57218 0.00000 0.00000 -0.00002 -0.00002 3.57216 Z3 -0.00020 0.00000 0.00000 0.00030 0.00030 0.00010 X4 -1.22800 0.00000 0.00000 0.00016 0.00015 -1.22785 Y4 3.34744 0.00000 0.00000 0.00009 0.00009 3.34752 Z4 -1.67366 0.00000 0.00000 0.00002 0.00003 -1.67363 X5 -1.22764 0.00000 0.00000 -0.00015 -0.00015 -1.22779 Y5 3.34744 0.00000 0.00000 -0.00004 -0.00004 3.34741 Z5 1.67389 0.00000 0.00000 0.00002 0.00003 1.67392 X6 -2.28614 0.00000 0.00000 0.00000 0.00000 -2.28614 Y6 -1.51054 0.00000 0.00000 -0.00001 -0.00001 -1.51055 Z6 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 X7 -3.95099 0.00000 0.00000 0.00000 -0.00001 -3.95099 Y7 -0.30098 0.00000 0.00000 -0.00002 -0.00002 -0.30100 Z7 0.00043 0.00000 0.00000 -0.00037 -0.00036 0.00006 X8 -2.28531 0.00000 0.00000 0.00021 0.00021 -2.28511 Y8 -2.73673 0.00000 0.00000 -0.00026 -0.00026 -2.73699 Z8 -1.67400 0.00000 0.00000 0.00017 0.00018 -1.67382 X9 -2.28489 0.00000 0.00000 -0.00016 -0.00016 -2.28504 Y9 -2.73738 0.00000 0.00000 0.00027 0.00027 -2.73711 Z9 1.67352 0.00000 0.00000 0.00019 0.00019 1.67372 X10 2.45124 0.00000 0.00000 -0.00001 -0.00001 2.45123 Y10 -1.22459 0.00000 0.00000 0.00000 0.00001 -1.22458 Z10 -0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00009 X11 2.23615 0.00000 0.00000 -0.00002 -0.00002 2.23613 Y11 -3.27117 0.00000 0.00000 0.00001 0.00001 -3.27115 Z11 -0.00027 0.00000 0.00000 0.00012 0.00012 -0.00015 X12 3.51301 0.00000 0.00000 -0.00013 -0.00014 3.51288 Y12 -0.61018 0.00000 0.00000 -0.00019 -0.00019 -0.61037 Z12 -1.67361 0.00000 0.00000 -0.00023 -0.00024 -1.67384 X13 3.51276 0.00000 0.00000 0.00017 0.00017 3.51294 Y13 -0.61063 0.00000 0.00000 0.00014 0.00014 -0.61049 Z13 1.67393 0.00000 0.00000 -0.00025 -0.00025 1.67368 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-3.510960D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|UB3LYP|6-31G(d,p)|C3H9N1(1+,2)|JLS 12|12-Dec-2014|0||# freq ub3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine scf=conver=9||[N(CH3)4]+ freq||1,2|N,0.000006,0.,-0.000 003|C,-0.087368,1.447364,-0.000001|H,0.90744,1.890318,-0.000104|H,-0.6 49829,1.771388,-0.885663|H,-0.649638,1.77139,0.885784|C,-1.209772,-0.7 99342,0.000005|H,-2.090773,-0.159271,0.000226|H,-1.209335,-1.448213,-0 .885842|H,-1.209111,-1.44856,0.88559|C,1.297141,-0.648023,-0.000003|H, 1.183317,-1.731026,-0.000145|H,1.859007,-0.322895,-0.885635|H,1.858875 ,-0.323132,0.885806||Version=EM64W-G09RevD.01|State=2-A|HF=-174.210783 8|S2=0.754348|S2-1=0.|S2A=0.750016|RMSD=8.775e-010|RMSF=1.560e-006|Zer oPoint=0.1188574|Thermal=0.1252824|Dipole=0.,-0.0000001,0.000004|Dipol eDeriv=0.2323706,-0.0156337,0.0000333,0.0156381,0.232396,0.0000176,0.0 000446,0.0000256,-0.0671288,-0.0197763,0.2241167,0.0000027,0.0534251,0 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File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 17:36:51 2014.