Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103620/Gau-26069.inp" -scrdir="/home/scan-user-1/run/103620/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26070. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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: ES64L-G09RevD.01 24-Apr-2013 13-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8443667.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/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=-5,140=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]+ Frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.00001 0.00001 -0.00001 C 0.98784 0.92686 0.66576 H 1.77732 0.33094 1.12433 H 1.41122 1.59166 -0.08756 H 0.46817 1.50834 1.42766 C -0.59406 -0.92745 1.032 H -1.10107 -0.33201 1.79165 H -1.30584 -1.59186 0.54146 H 0.20787 -1.50931 1.487 C -1.10003 0.81215 -0.63913 H -0.66089 1.47852 -1.38196 H -1.80734 0.13401 -1.11716 H -1.60377 1.39379 0.13328 C 0.70625 -0.81156 -1.05862 H 1.49831 -1.39384 -0.58714 H -0.01521 -1.47731 -1.53293 H 1.13125 -0.13299 -1.79862 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 -0.000005 0.000009 -0.000005 2 6 0 0.987842 0.926861 0.665757 3 1 0 1.777316 0.330936 1.124331 4 1 0 1.411223 1.591656 -0.087558 5 1 0 0.468167 1.508342 1.427660 6 6 0 -0.594061 -0.927452 1.032000 7 1 0 -1.101074 -0.332005 1.791649 8 1 0 -1.305835 -1.591857 0.541463 9 1 0 0.207869 -1.509311 1.487004 10 6 0 -1.100030 0.812153 -0.639132 11 1 0 -0.660885 1.478519 -1.381956 12 1 0 -1.807338 0.134005 -1.117163 13 1 0 -1.603771 1.393794 0.133281 14 6 0 0.706250 -0.811564 -1.058623 15 1 0 1.498305 -1.393836 -0.587144 16 1 0 -0.015208 -1.477309 -1.532925 17 1 0 1.131250 -0.132986 -1.798615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509349 0.000000 3 H 2.128970 1.090269 0.000000 4 H 2.128983 1.090269 1.786649 0.000000 5 H 2.128962 1.090265 1.786663 1.786668 0.000000 6 C 1.509344 2.464757 2.686167 3.408882 2.686628 7 H 2.128993 2.686251 3.028190 3.680153 2.445789 8 H 2.128947 3.408862 3.680039 4.232355 3.680171 9 H 2.128956 2.686585 2.445650 3.680123 3.029440 10 C 1.509343 2.464772 3.408884 2.686680 2.686178 11 H 2.128977 2.686216 3.680115 2.445792 3.028133 12 H 2.128955 3.408879 4.232354 3.680213 3.680061 13 H 2.128959 2.686636 3.680163 3.029539 2.445703 14 C 1.509344 2.464732 2.686592 2.686153 3.408849 15 H 2.128960 2.686255 2.445778 3.028256 3.680116 16 H 2.128977 3.408863 3.680204 3.679991 4.232355 17 H 2.128949 2.686442 3.029231 2.445504 3.680012 6 7 8 9 10 6 C 0.000000 7 H 1.090269 0.000000 8 H 1.090267 1.786650 0.000000 9 H 1.090266 1.786670 1.786662 0.000000 10 C 2.464734 2.686595 2.686154 3.408849 0.000000 11 H 3.408863 3.680154 3.680042 4.232351 1.090266 12 H 2.686565 3.029383 2.445638 3.680113 1.090267 13 H 2.686148 2.445664 3.028117 3.680030 1.090267 14 C 2.464740 3.408878 2.686563 2.686159 2.464767 15 H 2.686473 3.680070 3.029219 2.445537 3.408876 16 H 2.686309 3.680166 2.445797 3.028326 2.686511 17 H 3.408850 4.232360 3.680170 3.679972 2.686317 11 12 13 14 15 11 H 0.000000 12 H 1.786669 0.000000 13 H 1.786660 1.786650 0.000000 14 C 2.686649 2.686197 3.408876 0.000000 15 H 3.680251 3.680013 4.232348 1.090268 0.000000 16 H 3.029292 2.445592 3.680083 1.090266 1.786670 17 H 2.445874 3.028359 3.680166 1.090267 1.786654 16 17 16 H 0.000000 17 H 1.786662 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 0.000005 0.000009 0.000005 2 6 0 -0.986616 0.919583 -0.677563 3 1 0 -1.775541 0.318747 -1.130641 4 1 0 -1.410973 1.592848 0.067637 5 1 0 -0.465655 1.492399 -1.445130 6 6 0 0.595394 -0.939058 -1.020674 7 1 0 1.103693 -0.352249 -1.786163 8 1 0 1.306269 -1.598098 -0.521670 9 1 0 -0.205989 -1.525787 -1.470358 10 6 0 1.099259 0.819000 0.631677 11 1 0 0.659154 1.493722 1.366345 12 1 0 1.805684 0.146079 1.118323 13 1 0 1.604303 1.391861 -0.146425 14 6 0 -0.708039 -0.799527 1.066558 15 1 0 -1.499521 -1.386855 0.600419 16 1 0 0.012544 -1.460091 1.549358 17 1 0 -1.133991 -0.112628 1.798279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177850 4.6176871 4.6176600 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0921998449 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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. Keep R1 ints in memory in canonical form, NReq=43473520. 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(RB3LYP) = -214.181273878 A.U. after 13 cycles NFock= 13 Conv=0.19D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.78D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 2.10D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.39D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 3.40D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.41D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.30D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.88D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19651 -0.92556 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69897 -0.69896 -0.69896 -0.62245 -0.62244 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06861 -0.06665 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01167 -0.01167 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00425 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29166 0.29167 0.29167 0.29683 Alpha virt. eigenvalues -- 0.29684 0.37135 0.44844 0.44844 0.44845 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54822 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67852 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73115 0.73116 0.73819 Alpha virt. eigenvalues -- 0.73819 0.77908 0.77908 0.77908 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27497 1.27497 1.30288 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58822 1.61885 1.61885 Alpha virt. eigenvalues -- 1.61886 1.63897 1.63898 1.69278 1.69278 Alpha virt. eigenvalues -- 1.69279 1.82220 1.82222 1.82222 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86849 1.90600 1.91308 Alpha virt. eigenvalues -- 1.91309 1.91310 1.92358 1.92359 2.10490 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21811 2.21811 2.21812 Alpha virt. eigenvalues -- 2.40708 2.40709 2.44135 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47235 2.47833 2.47833 2.47834 2.66389 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71252 2.71253 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75265 2.95954 3.03733 3.03733 Alpha virt. eigenvalues -- 3.03733 3.20506 3.20506 3.20507 3.23308 Alpha virt. eigenvalues -- 3.23308 3.23308 3.32440 3.32440 3.96336 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33174 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780228 0.240685 -0.028839 -0.028838 -0.028840 0.240691 2 C 0.240685 4.928810 0.390105 0.390106 0.390106 -0.045935 3 H -0.028839 0.390105 0.499914 -0.023036 -0.023034 -0.002990 4 H -0.028838 0.390106 -0.023036 0.499912 -0.023033 0.003863 5 H -0.028840 0.390106 -0.023034 -0.023033 0.499911 -0.002992 6 C 0.240691 -0.045935 -0.002990 0.003863 -0.002992 4.928819 7 H -0.028838 -0.002989 -0.000390 0.000011 0.003155 0.390105 8 H -0.028841 0.003863 0.000011 -0.000192 0.000010 0.390106 9 H -0.028840 -0.002993 0.003156 0.000010 -0.000388 0.390105 10 C 0.240694 -0.045936 0.003863 -0.002993 -0.002989 -0.045942 11 H -0.028840 -0.002988 0.000011 0.003155 -0.000390 0.003863 12 H -0.028839 0.003863 -0.000192 0.000010 0.000011 -0.002993 13 H -0.028839 -0.002993 0.000010 -0.000388 0.003156 -0.002989 14 C 0.240690 -0.045941 -0.002992 -0.002990 0.003863 -0.045939 15 H -0.028840 -0.002989 0.003155 -0.000390 0.000011 -0.002994 16 H -0.028839 0.003863 0.000010 0.000011 -0.000192 -0.002989 17 H -0.028841 -0.002994 -0.000388 0.003157 0.000010 0.003863 7 8 9 10 11 12 1 N -0.028838 -0.028841 -0.028840 0.240694 -0.028840 -0.028839 2 C -0.002989 0.003863 -0.002993 -0.045936 -0.002988 0.003863 3 H -0.000390 0.000011 0.003156 0.003863 0.000011 -0.000192 4 H 0.000011 -0.000192 0.000010 -0.002993 0.003155 0.000010 5 H 0.003155 0.000010 -0.000388 -0.002989 -0.000390 0.000011 6 C 0.390105 0.390106 0.390105 -0.045942 0.003863 -0.002993 7 H 0.499906 -0.023035 -0.023033 -0.002993 0.000010 -0.000388 8 H -0.023035 0.499914 -0.023033 -0.002990 0.000011 0.003156 9 H -0.023033 -0.023033 0.499911 0.003863 -0.000192 0.000010 10 C -0.002993 -0.002990 0.003863 4.928819 0.390106 0.390105 11 H 0.000010 0.000011 -0.000192 0.390106 0.499903 -0.023033 12 H -0.000388 0.003156 0.000010 0.390105 -0.023033 0.499910 13 H 0.003156 -0.000390 0.000011 0.390105 -0.023034 -0.023035 14 C 0.003863 -0.002992 -0.002990 -0.045937 -0.002991 -0.002990 15 H 0.000010 -0.000388 0.003157 0.003863 0.000010 0.000011 16 H 0.000011 0.003155 -0.000390 -0.002993 -0.000388 0.003156 17 H -0.000192 0.000010 0.000011 -0.002989 0.003155 -0.000389 13 14 15 16 17 1 N -0.028839 0.240690 -0.028840 -0.028839 -0.028841 2 C -0.002993 -0.045941 -0.002989 0.003863 -0.002994 3 H 0.000010 -0.002992 0.003155 0.000010 -0.000388 4 H -0.000388 -0.002990 -0.000390 0.000011 0.003157 5 H 0.003156 0.003863 0.000011 -0.000192 0.000010 6 C -0.002989 -0.045939 -0.002994 -0.002989 0.003863 7 H 0.003156 0.003863 0.000010 0.000011 -0.000192 8 H -0.000390 -0.002992 -0.000388 0.003155 0.000010 9 H 0.000011 -0.002990 0.003157 -0.000390 0.000011 10 C 0.390105 -0.045937 0.003863 -0.002993 -0.002989 11 H -0.023034 -0.002991 0.000010 -0.000388 0.003155 12 H -0.023035 -0.002990 0.000011 0.003156 -0.000389 13 H 0.499910 0.003863 -0.000192 0.000010 0.000010 14 C 0.003863 4.928840 0.390105 0.390105 0.390105 15 H -0.000192 0.390105 0.499907 -0.023033 -0.023034 16 H 0.000010 0.390105 -0.023033 0.499901 -0.023032 17 H 0.000010 0.390105 -0.023034 -0.023032 0.499907 Mulliken charges: 1 1 N -0.396916 2 C -0.195642 3 H 0.181626 4 H 0.181626 5 H 0.181626 6 C -0.195652 7 H 0.181630 8 H 0.181625 9 H 0.181627 10 C -0.195660 11 H 0.181632 12 H 0.181627 13 H 0.181629 14 C -0.195671 15 H 0.181631 16 H 0.181632 17 H 0.181631 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396916 2 C 0.349235 6 C 0.349230 10 C 0.349228 14 C 0.349223 APT charges: 1 1 N -0.363048 2 C 0.190883 3 H 0.049949 4 H 0.049962 5 H 0.049960 6 C 0.190883 7 H 0.049962 8 H 0.049958 9 H 0.049950 10 C 0.190885 11 H 0.049963 12 H 0.049962 13 H 0.049964 14 C 0.190882 15 H 0.049956 16 H 0.049962 17 H 0.049967 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.363048 2 C 0.340754 6 C 0.340753 10 C 0.340773 14 C 0.340767 Electronic spatial extent (au): = 447.1086 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= -25.8382 YY= -25.8386 ZZ= -25.8387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= -0.0001 ZZ= -0.0002 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0836 YYY= -0.0043 ZZZ= 0.0337 XYY= -0.0095 XXY= 0.4286 XXZ= 0.1030 XZZ= -0.0739 YZZ= -0.4239 YYZ= -0.1366 XYZ= 0.8768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.1131 YYYY= -180.9050 ZZZZ= -179.2517 XXXY= 1.2037 XXXZ= 3.7162 YYYX= -1.2209 YYYZ= 0.4994 ZZZX= -3.7685 ZZZY= -0.2131 XXYY= -54.1480 XXZZ= -55.7991 YYZZ= -54.0013 XXYZ= -0.2863 YYXZ= 0.0519 ZZXY= 0.0171 N-N= 2.130921998449D+02 E-N=-9.116440838741D+02 KE= 2.120109303621D+02 Exact polarizability: 47.618 0.000 47.617 0.000 0.000 47.617 Approx polarizability: 63.545 0.000 63.544 0.000 0.000 63.544 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.5164 -0.0003 0.0010 0.0012 8.8444 14.4767 Low frequencies --- 185.2313 289.8325 290.1821 Diagonal vibrational polarizability: 1.3999765 1.4002269 1.4003339 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 -- 185.2309 289.8324 290.1811 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0204 0.0511 0.0513 IR Inten -- 0.0000 0.0000 0.0000 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 0.00 -0.02 0.00 0.02 -0.01 -0.01 0.00 3 1 0.15 -0.02 -0.24 -0.10 0.00 0.15 0.20 -0.05 -0.32 4 1 -0.21 -0.19 0.05 0.09 0.08 0.01 -0.30 -0.27 0.06 5 1 0.06 0.21 0.19 -0.07 -0.10 -0.08 0.06 0.26 0.25 6 6 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.01 0.01 7 1 -0.24 0.01 -0.15 0.23 0.02 0.14 0.33 -0.04 0.21 8 1 0.21 0.19 -0.05 -0.20 -0.17 0.02 -0.30 -0.28 0.09 9 1 0.03 -0.20 0.20 -0.03 0.21 -0.22 -0.06 0.26 -0.27 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 11 1 -0.03 0.20 -0.21 -0.06 0.34 -0.34 0.02 -0.05 0.04 12 1 -0.15 0.02 0.25 -0.25 0.04 0.40 0.07 0.02 -0.11 13 1 0.19 -0.22 -0.04 0.30 -0.35 -0.07 -0.07 0.08 -0.03 14 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.01 0.01 0.02 15 1 -0.18 0.22 0.04 0.07 -0.08 -0.01 -0.07 0.09 0.06 16 1 -0.06 -0.20 -0.19 0.05 0.03 0.03 0.00 -0.06 -0.06 17 1 0.24 -0.01 0.15 -0.03 -0.03 -0.02 0.12 0.02 0.08 4 5 6 A A A Frequencies -- 290.9482 360.9689 361.1647 Red. masses -- 1.0331 2.3452 2.3460 Frc consts -- 0.0515 0.1800 0.1803 IR Inten -- 0.0000 0.0000 0.0000 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 -0.01 -0.02 -0.02 0.12 0.13 -0.01 -0.05 0.06 0.16 3 1 -0.14 -0.02 0.22 0.06 0.27 -0.08 -0.12 0.12 0.19 4 1 0.19 0.17 -0.08 0.19 0.16 0.00 0.04 -0.03 0.29 5 1 -0.06 -0.22 -0.21 0.26 0.09 0.06 -0.14 0.15 0.16 6 6 0.03 0.00 0.01 -0.11 -0.12 0.05 0.12 -0.06 0.12 7 1 0.12 0.00 0.08 -0.09 -0.27 -0.05 0.19 -0.12 0.12 8 1 -0.05 -0.06 0.04 -0.16 -0.15 0.09 0.09 0.04 0.28 9 1 0.03 0.07 -0.08 -0.20 -0.09 0.17 0.20 -0.15 0.09 10 6 -0.02 0.02 0.01 -0.10 0.14 0.00 0.06 0.04 -0.16 11 1 -0.03 -0.05 0.06 -0.24 0.12 -0.06 0.16 0.12 -0.17 12 1 0.03 0.03 -0.05 -0.02 0.28 0.07 0.13 0.09 -0.19 13 1 -0.08 0.09 0.03 -0.16 0.18 -0.01 -0.05 -0.04 -0.29 14 6 0.00 -0.01 0.00 0.09 -0.14 -0.04 -0.12 -0.05 -0.12 15 1 -0.31 0.36 0.06 0.14 -0.18 -0.08 -0.08 0.03 -0.28 16 1 -0.10 -0.35 -0.33 0.19 -0.12 -0.16 -0.22 -0.13 -0.08 17 1 0.40 -0.03 0.25 0.05 -0.28 0.06 -0.20 -0.10 -0.11 7 8 9 A A A Frequencies -- 455.6818 455.8811 456.2745 Red. masses -- 2.3652 2.3657 2.3675 Frc consts -- 0.2894 0.2897 0.2904 IR Inten -- 0.2459 0.2469 0.2470 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.12 0.08 -0.09 0.04 0.11 -0.11 -0.07 -0.07 2 6 0.16 -0.07 0.06 0.02 0.01 -0.13 0.01 0.14 0.00 3 1 0.12 0.04 -0.01 0.09 -0.02 -0.21 -0.11 0.36 -0.08 4 1 0.18 -0.02 0.03 -0.09 0.15 -0.32 0.16 0.14 0.09 5 1 0.27 -0.11 0.10 0.21 -0.14 -0.12 0.14 0.14 0.09 6 6 0.00 0.06 -0.12 -0.04 0.15 0.11 0.14 0.00 -0.01 7 1 -0.11 0.27 -0.03 -0.05 0.23 0.17 0.19 0.10 0.10 8 1 0.09 -0.02 -0.34 0.00 0.17 0.08 0.17 0.13 0.12 9 1 -0.01 0.13 -0.19 0.03 0.12 0.03 0.32 -0.14 -0.16 10 6 -0.05 0.09 -0.08 0.08 -0.04 -0.09 -0.14 -0.12 -0.08 11 1 -0.12 0.14 -0.17 0.34 0.08 -0.05 -0.12 -0.11 -0.07 12 1 0.13 0.31 -0.02 0.09 -0.11 -0.21 -0.15 -0.12 -0.08 13 1 -0.22 0.07 -0.21 0.01 -0.18 -0.24 -0.12 -0.11 -0.06 14 6 -0.14 -0.02 0.10 -0.02 -0.15 0.06 0.05 0.01 0.12 15 1 -0.17 0.06 0.05 0.05 -0.18 -0.02 -0.01 -0.10 0.37 16 1 -0.27 -0.07 0.22 0.08 -0.14 -0.08 0.19 0.13 0.09 17 1 -0.12 0.11 -0.01 -0.08 -0.31 0.18 0.18 0.11 0.11 10 11 12 A A A Frequencies -- 736.0853 940.0563 940.3109 Red. masses -- 4.0011 2.6859 2.6872 Frc consts -- 1.2773 1.3984 1.3999 IR Inten -- 0.0000 21.8391 21.8145 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.02 -0.16 0.17 0.15 -0.13 -0.13 2 6 -0.17 0.16 -0.12 -0.15 0.10 -0.06 -0.06 0.06 -0.10 3 1 -0.17 0.14 -0.11 -0.13 0.15 -0.17 -0.17 0.12 0.01 4 1 -0.16 0.15 -0.10 -0.12 0.20 -0.13 0.15 -0.15 0.19 5 1 -0.15 0.15 -0.12 0.13 -0.06 0.02 -0.22 0.24 -0.07 6 6 0.10 -0.16 -0.18 0.01 -0.05 0.04 -0.08 0.15 0.16 7 1 0.10 -0.15 -0.17 -0.16 0.27 0.18 -0.08 0.05 0.08 8 1 0.10 -0.16 -0.16 0.15 -0.15 -0.30 -0.07 0.05 0.03 9 1 0.09 -0.16 -0.17 0.00 0.07 -0.10 -0.10 0.17 0.17 10 6 0.19 0.14 0.11 0.01 -0.04 0.05 0.06 -0.02 -0.02 11 1 0.17 0.14 0.11 0.00 0.10 -0.08 -0.34 -0.18 -0.13 12 1 0.18 0.13 0.11 0.26 0.24 0.07 0.10 0.16 0.17 13 1 0.18 0.14 0.10 -0.28 -0.13 -0.20 0.07 0.18 0.13 14 6 -0.12 -0.14 0.18 0.12 0.09 -0.13 -0.02 -0.10 0.05 15 1 -0.12 -0.13 0.17 0.08 0.17 -0.17 -0.14 0.00 0.13 16 1 -0.11 -0.13 0.18 -0.09 -0.02 0.05 -0.17 -0.10 0.28 17 1 -0.12 -0.12 0.18 0.06 0.13 -0.20 0.09 0.22 -0.19 13 14 15 A A A Frequencies -- 940.4015 1076.8499 1077.0378 Red. masses -- 2.6858 1.1939 1.1940 Frc consts -- 1.3994 0.8157 0.8160 IR Inten -- 21.8560 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 7 0.18 0.12 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.10 -0.03 -0.04 0.00 0.06 0.04 0.04 0.00 3 1 0.16 -0.25 0.13 0.07 0.02 -0.16 0.15 -0.22 0.16 4 1 -0.22 0.06 -0.10 -0.14 0.25 -0.22 -0.13 -0.06 -0.01 5 1 -0.22 0.09 -0.17 0.28 -0.26 0.08 -0.21 0.08 -0.15 6 6 0.08 -0.02 -0.03 0.00 0.05 -0.05 0.02 0.03 -0.01 7 1 -0.01 -0.16 -0.20 0.19 -0.29 -0.19 0.05 -0.15 -0.13 8 1 0.01 -0.21 -0.17 -0.18 0.12 0.29 -0.07 -0.02 0.06 9 1 -0.21 0.19 0.22 -0.01 -0.09 0.15 -0.07 0.04 0.13 10 6 -0.17 -0.13 -0.10 -0.01 0.01 0.00 -0.01 -0.04 0.07 11 1 -0.12 -0.11 -0.09 0.04 0.02 0.02 0.10 0.19 -0.08 12 1 -0.12 -0.05 -0.06 -0.02 -0.03 -0.02 0.27 0.20 -0.01 13 1 -0.12 -0.08 -0.03 0.01 -0.02 -0.01 -0.33 -0.18 -0.24 14 6 0.00 -0.03 0.10 0.05 -0.06 -0.01 -0.05 -0.03 -0.05 15 1 0.10 0.15 -0.28 -0.12 0.13 0.03 -0.16 -0.22 0.36 16 1 -0.17 -0.20 0.12 -0.21 -0.10 0.32 0.18 0.22 -0.06 17 1 -0.19 -0.13 0.09 0.09 0.26 -0.29 0.22 0.12 -0.04 16 17 18 A A A Frequencies -- 1077.4362 1183.8499 1183.9610 Red. masses -- 1.1940 1.3052 1.3053 Frc consts -- 0.8167 1.0778 1.0781 IR Inten -- 0.0000 0.0000 0.0000 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 -0.05 -0.04 0.03 0.06 0.05 -0.06 -0.02 0.06 3 1 -0.22 0.25 -0.08 0.23 -0.24 0.09 0.00 0.09 -0.18 4 1 0.25 -0.10 0.16 -0.25 0.10 -0.14 -0.05 0.21 -0.15 5 1 0.06 0.08 0.11 -0.07 -0.08 -0.13 0.26 -0.22 0.12 6 6 0.07 0.02 0.03 0.00 -0.06 0.06 0.08 0.02 0.02 7 1 -0.10 -0.09 -0.17 -0.17 0.25 0.18 -0.08 -0.09 -0.16 8 1 -0.01 -0.25 -0.21 0.17 -0.10 -0.24 -0.02 -0.21 -0.15 9 1 -0.24 0.27 0.25 0.01 0.08 -0.15 -0.18 0.23 0.22 10 6 -0.05 0.05 0.03 -0.02 0.06 -0.05 0.05 -0.03 -0.05 11 1 0.37 0.16 0.18 0.06 -0.08 0.13 -0.29 -0.19 -0.11 12 1 -0.15 -0.23 -0.23 -0.26 -0.21 -0.08 0.02 0.10 0.18 13 1 0.05 -0.18 -0.08 0.27 0.07 0.14 0.08 0.21 0.14 14 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.05 -0.07 0.03 -0.03 15 1 -0.06 -0.01 0.08 -0.18 -0.07 0.24 -0.01 -0.20 0.16 16 1 -0.01 0.02 0.06 0.00 0.09 0.14 0.21 0.19 -0.23 17 1 0.07 0.09 -0.08 0.20 0.21 -0.19 0.06 -0.09 0.17 19 20 21 A A A Frequencies -- 1305.8055 1305.8988 1305.9571 Red. masses -- 2.0668 2.0670 2.0679 Frc consts -- 2.0764 2.0769 2.0779 IR Inten -- 1.0867 1.0895 1.0929 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 0.15 0.10 -0.07 -0.07 0.20 0.17 -0.15 0.01 2 6 -0.06 -0.08 -0.05 0.05 0.03 -0.09 -0.06 0.05 0.01 3 1 -0.25 0.24 -0.12 -0.09 -0.05 0.26 0.09 -0.08 -0.08 4 1 0.32 0.02 0.08 0.04 -0.27 0.18 -0.05 0.10 -0.04 5 1 0.16 0.11 0.24 -0.20 0.25 -0.08 0.11 -0.13 -0.01 6 6 -0.07 -0.06 -0.04 0.03 0.05 -0.08 -0.07 0.05 -0.02 7 1 0.10 0.14 0.23 0.16 -0.18 -0.16 0.21 -0.11 0.04 8 1 0.12 0.23 0.08 -0.21 0.02 0.22 -0.08 0.18 0.16 9 1 0.12 -0.17 -0.22 -0.04 -0.10 0.24 0.13 -0.23 -0.01 10 6 -0.03 -0.05 -0.03 0.03 0.03 -0.10 -0.08 0.08 0.00 11 1 -0.01 -0.02 -0.05 -0.14 -0.28 0.09 0.26 0.04 0.23 12 1 0.04 0.09 0.06 -0.25 -0.08 0.16 -0.17 -0.20 -0.23 13 1 -0.01 0.06 0.06 0.25 0.21 0.18 0.21 -0.19 -0.01 14 6 -0.06 -0.07 -0.06 0.02 0.02 -0.07 -0.08 0.07 0.00 15 1 -0.19 -0.13 0.26 -0.06 -0.04 0.13 0.14 -0.26 0.03 16 1 0.12 0.24 0.10 -0.02 0.07 0.06 0.17 0.12 -0.30 17 1 0.29 0.15 -0.06 0.08 0.00 -0.01 0.05 -0.17 0.29 22 23 24 A A A Frequencies -- 1454.7074 1455.2063 1455.2375 Red. masses -- 1.1447 1.1447 1.1446 Frc consts -- 1.4272 1.4282 1.4281 IR Inten -- 5.4008 5.4137 5.3994 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.02 0.02 0.03 -0.01 0.02 0.01 -0.03 -0.02 2 6 0.02 -0.01 0.01 0.05 -0.05 0.04 0.02 -0.02 0.02 3 1 -0.06 0.11 -0.02 -0.19 0.39 -0.14 -0.05 0.13 -0.07 4 1 -0.09 0.04 -0.09 -0.23 0.19 -0.33 -0.10 0.07 -0.13 5 1 -0.13 0.07 -0.04 -0.38 0.21 -0.08 -0.15 0.05 -0.05 6 6 0.00 0.02 0.01 0.00 0.00 -0.01 0.04 -0.05 -0.06 7 1 0.03 -0.10 -0.06 0.02 0.03 0.03 -0.12 0.41 0.21 8 1 0.00 -0.06 -0.08 0.00 0.03 0.04 -0.09 0.20 0.43 9 1 0.07 -0.06 -0.04 -0.02 0.00 0.02 -0.34 0.22 0.27 10 6 -0.03 -0.02 -0.02 0.04 0.04 0.02 -0.04 -0.02 -0.02 11 1 0.22 0.06 0.06 -0.32 -0.13 -0.05 0.24 0.09 0.05 12 1 0.11 0.20 0.08 -0.19 -0.29 -0.10 0.13 0.20 0.05 13 1 0.16 0.10 0.18 -0.19 -0.14 -0.25 0.16 0.07 0.17 14 6 -0.04 -0.05 0.06 -0.01 0.00 0.01 0.00 0.01 -0.01 15 1 0.11 0.17 -0.45 0.02 0.00 -0.05 0.00 -0.04 0.05 16 1 0.36 0.16 -0.29 0.06 0.03 -0.04 -0.05 -0.04 0.02 17 1 0.16 0.39 -0.24 0.04 0.05 -0.01 -0.03 -0.06 0.04 25 26 27 A A A Frequencies -- 1486.8901 1486.9781 1487.0396 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3596 1.3598 1.3599 IR Inten -- 0.0000 0.0000 0.0003 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 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 3 1 0.18 -0.18 -0.12 0.08 -0.07 -0.06 -0.16 -0.09 0.36 4 1 0.29 0.26 -0.07 0.13 0.11 -0.02 -0.12 0.09 -0.18 5 1 -0.12 0.22 0.10 -0.06 0.09 0.04 0.18 0.23 0.28 6 6 0.02 0.02 0.00 -0.02 -0.02 0.00 0.02 -0.02 0.03 7 1 -0.16 0.13 -0.02 0.18 -0.14 0.03 -0.29 -0.09 -0.25 8 1 -0.22 -0.20 0.05 0.24 0.21 -0.06 -0.02 0.10 0.21 9 1 0.12 -0.16 0.03 -0.13 0.17 -0.02 0.04 0.22 -0.33 10 6 -0.02 0.02 0.00 0.01 0.01 -0.03 -0.01 0.02 0.00 11 1 -0.10 -0.22 0.16 0.18 -0.18 0.26 -0.09 -0.13 0.08 12 1 0.14 0.15 -0.04 -0.18 0.09 0.37 0.12 0.09 -0.07 13 1 0.20 -0.28 -0.09 -0.18 -0.02 -0.16 0.16 -0.19 -0.04 14 6 0.02 -0.02 0.00 0.02 0.02 0.02 -0.01 0.02 0.00 15 1 -0.24 0.25 0.09 0.00 -0.12 0.20 0.16 -0.20 -0.03 16 1 0.17 0.13 -0.04 -0.02 -0.26 -0.32 -0.12 -0.14 -0.03 17 1 -0.26 -0.11 -0.07 -0.24 0.13 -0.25 0.14 0.10 0.01 28 29 30 A A A Frequencies -- 1501.8891 1501.9415 1512.1640 Red. masses -- 1.0343 1.0343 1.1773 Frc consts -- 1.3746 1.3747 1.5862 IR Inten -- 0.0000 0.0000 0.0015 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 0.01 -0.01 -0.02 -0.04 0.04 -0.03 3 1 -0.13 0.18 0.02 -0.16 -0.02 0.31 0.11 -0.25 0.09 4 1 -0.22 -0.25 0.10 -0.17 0.02 -0.13 0.15 -0.12 0.21 5 1 0.07 -0.24 -0.14 0.18 0.12 0.19 0.26 -0.13 0.05 6 6 -0.01 -0.02 0.01 -0.02 0.01 -0.02 0.02 -0.04 -0.04 7 1 0.12 -0.18 -0.04 0.28 0.03 0.20 -0.07 0.25 0.12 8 1 0.24 0.25 -0.01 0.10 -0.02 -0.19 -0.04 0.12 0.26 9 1 -0.13 0.24 -0.10 -0.07 -0.11 0.26 -0.20 0.13 0.16 10 6 -0.01 0.02 0.00 -0.01 0.00 0.02 0.05 0.03 0.03 11 1 -0.10 -0.22 0.15 -0.16 0.13 -0.20 -0.27 -0.09 -0.05 12 1 0.15 0.16 -0.02 0.16 -0.06 -0.30 -0.15 -0.23 -0.08 13 1 0.19 -0.28 -0.09 0.17 0.00 0.13 -0.17 -0.10 -0.21 14 6 0.01 -0.02 -0.01 0.02 0.00 0.02 -0.03 -0.03 0.04 15 1 -0.21 0.27 0.00 -0.10 0.00 0.19 0.06 0.10 -0.26 16 1 0.16 0.22 0.09 0.06 -0.13 -0.25 0.22 0.09 -0.16 17 1 -0.14 -0.15 0.05 -0.27 0.05 -0.21 0.09 0.23 -0.14 31 32 33 A A A Frequencies -- 1531.9520 1531.9746 1532.0409 Red. masses -- 1.0581 1.0581 1.0580 Frc consts -- 1.4631 1.4632 1.4632 IR Inten -- 53.4368 53.4176 53.4105 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.05 0.03 -0.04 0.01 -0.04 -0.03 0.00 2 6 0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.00 3 1 -0.16 -0.05 0.34 -0.03 -0.06 0.11 0.19 -0.23 -0.05 4 1 -0.19 0.05 -0.17 -0.03 0.08 -0.09 0.28 0.28 -0.10 5 1 0.21 0.13 0.23 0.04 0.11 0.11 -0.13 0.27 0.13 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.00 7 1 0.12 0.11 0.16 -0.18 -0.10 -0.18 0.28 -0.19 0.06 8 1 -0.03 -0.12 -0.14 0.00 0.13 0.18 0.31 0.24 -0.12 9 1 0.00 -0.16 0.22 0.02 0.18 -0.24 -0.20 0.21 0.06 10 6 0.01 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 0.01 11 1 0.20 -0.12 0.22 0.15 0.27 -0.17 -0.07 0.07 -0.10 12 1 -0.16 0.07 0.33 -0.20 -0.21 0.02 0.07 -0.03 -0.14 13 1 -0.21 -0.01 -0.16 -0.21 0.33 0.11 0.09 0.02 0.08 14 6 -0.01 -0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.02 15 1 -0.03 0.14 -0.15 -0.26 0.29 0.08 0.07 0.05 -0.20 16 1 0.03 0.19 0.22 0.22 0.20 -0.04 -0.03 0.14 0.23 17 1 0.10 -0.13 0.18 -0.28 -0.16 -0.02 0.21 -0.07 0.18 34 35 36 A A A Frequencies -- 3086.3424 3086.4195 3086.4468 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7824 5.7827 5.7828 IR Inten -- 1.0655 1.0663 1.0668 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 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 3 1 0.21 0.17 0.12 0.20 0.16 0.11 -0.21 -0.16 -0.12 4 1 0.11 -0.18 -0.21 0.11 -0.18 -0.20 -0.11 0.17 0.20 5 1 -0.14 -0.15 0.20 -0.14 -0.15 0.20 0.14 0.15 -0.20 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.03 7 1 -0.07 -0.08 0.10 -0.02 -0.02 0.02 -0.22 -0.26 0.33 8 1 -0.10 0.09 -0.07 -0.02 0.02 -0.02 -0.31 0.28 -0.22 9 1 0.11 0.08 0.06 0.02 0.01 0.01 0.35 0.25 0.19 10 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 -0.01 -0.01 0.00 11 1 0.01 -0.02 -0.02 -0.20 0.29 0.32 -0.06 0.09 0.10 12 1 -0.02 0.02 -0.02 0.30 -0.30 0.21 0.10 -0.10 0.07 13 1 -0.01 -0.01 0.01 0.22 0.25 -0.35 0.07 0.08 -0.11 14 6 0.02 0.02 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 15 1 -0.34 -0.25 -0.21 0.11 0.08 0.07 -0.03 -0.02 -0.02 16 1 0.32 -0.28 0.20 -0.11 0.10 -0.07 0.03 -0.03 0.02 17 1 -0.18 0.30 0.31 0.06 -0.10 -0.10 -0.01 0.02 0.02 37 38 39 A A A Frequencies -- 3094.9482 3187.4289 3187.5030 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8271 6.6371 6.6374 IR Inten -- 0.0000 0.0001 0.0000 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 -0.01 0.01 0.03 0.00 -0.04 0.02 0.03 0.00 3 1 -0.21 -0.16 -0.12 -0.04 -0.04 -0.03 -0.22 -0.17 -0.13 4 1 -0.11 0.18 0.20 -0.14 0.23 0.26 0.04 -0.05 -0.06 5 1 0.14 0.15 -0.20 -0.21 -0.23 0.30 -0.11 -0.11 0.16 6 6 -0.01 0.01 0.02 0.01 -0.04 0.04 0.01 0.03 -0.02 7 1 0.13 0.16 -0.20 0.18 0.21 -0.27 -0.13 -0.15 0.19 8 1 0.19 -0.17 0.14 -0.26 0.24 -0.19 0.08 -0.07 0.06 9 1 -0.21 -0.15 -0.12 -0.01 -0.01 0.00 -0.12 -0.08 -0.07 10 6 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.03 0.05 11 1 -0.12 0.18 0.19 0.00 -0.01 -0.01 0.08 -0.12 -0.12 12 1 0.18 -0.18 0.13 -0.03 0.03 -0.02 -0.21 0.20 -0.13 13 1 0.13 0.15 -0.21 0.03 0.03 -0.04 0.23 0.26 -0.37 14 6 0.01 0.01 -0.02 -0.04 0.04 0.00 -0.03 -0.03 -0.04 15 1 -0.21 -0.15 -0.13 0.05 0.05 0.04 0.34 0.25 0.20 16 1 0.19 -0.17 0.13 0.30 -0.27 0.20 0.13 -0.12 0.08 17 1 -0.11 0.18 0.19 0.14 -0.23 -0.25 -0.11 0.17 0.18 40 41 42 A A A Frequencies -- 3187.6932 3188.3910 3188.5024 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6382 6.6492 6.6495 IR Inten -- 0.0001 0.0001 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 -0.01 -0.04 -0.03 0.00 -0.03 -0.04 -0.04 -0.03 0.01 3 1 0.27 0.21 0.15 0.18 0.14 0.10 0.24 0.19 0.14 4 1 -0.12 0.19 0.22 -0.15 0.25 0.28 0.01 -0.03 -0.03 5 1 0.03 0.03 -0.05 -0.08 -0.09 0.10 0.19 0.19 -0.27 6 6 0.05 0.01 0.02 -0.02 0.02 -0.03 0.04 0.03 0.00 7 1 -0.07 -0.09 0.11 -0.11 -0.13 0.16 -0.15 -0.18 0.23 8 1 -0.17 0.16 -0.13 0.26 -0.23 0.19 -0.04 0.05 -0.04 9 1 -0.32 -0.23 -0.17 0.12 0.09 0.06 -0.31 -0.22 -0.17 10 6 -0.04 0.04 0.02 0.00 -0.02 0.04 0.03 -0.03 -0.01 11 1 0.21 -0.31 -0.34 0.05 -0.08 -0.07 -0.14 0.20 0.23 12 1 0.25 -0.25 0.18 -0.17 0.17 -0.11 -0.18 0.18 -0.13 13 1 0.04 0.06 -0.08 0.17 0.19 -0.27 -0.02 -0.03 0.03 14 6 0.01 -0.02 -0.01 0.02 0.03 0.04 -0.04 0.03 0.00 15 1 0.05 0.03 0.03 -0.31 -0.23 -0.19 0.06 0.05 0.04 16 1 -0.08 0.07 -0.05 -0.09 0.09 -0.05 0.26 -0.23 0.17 17 1 -0.07 0.11 0.12 0.12 -0.19 -0.19 0.11 -0.19 -0.20 43 44 45 A A A Frequencies -- 3193.4315 3193.4810 3193.5804 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6620 6.6623 6.6627 IR Inten -- 0.7958 0.7947 0.7950 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 -0.01 0.02 -0.02 0.01 0.05 -0.03 -0.04 -0.01 3 1 0.05 0.04 0.03 -0.09 -0.07 -0.04 0.34 0.27 0.20 4 1 0.07 -0.11 -0.13 0.16 -0.26 -0.29 -0.08 0.11 0.13 5 1 0.14 0.15 -0.20 0.15 0.16 -0.20 0.14 0.14 -0.20 6 6 0.01 -0.04 0.04 -0.02 0.00 -0.01 -0.05 -0.03 -0.01 7 1 0.19 0.22 -0.27 0.03 0.03 -0.04 0.13 0.16 -0.20 8 1 -0.29 0.27 -0.21 0.06 -0.06 0.05 0.12 -0.12 0.09 9 1 -0.04 -0.04 -0.02 0.10 0.07 0.05 0.36 0.26 0.20 10 6 0.01 -0.04 0.04 -0.04 0.03 0.03 0.00 0.00 0.01 11 1 0.01 -0.02 -0.01 0.20 -0.30 -0.33 0.01 -0.02 -0.02 12 1 -0.27 0.26 -0.18 0.17 -0.17 0.13 -0.02 0.02 -0.01 13 1 0.20 0.22 -0.31 0.10 0.12 -0.16 0.04 0.04 -0.06 14 6 0.03 -0.01 0.01 -0.03 0.04 0.02 -0.03 -0.02 -0.04 15 1 -0.14 -0.11 -0.09 -0.08 -0.05 -0.05 0.32 0.23 0.19 16 1 -0.21 0.19 -0.14 0.22 -0.19 0.14 0.14 -0.13 0.09 17 1 -0.03 0.06 0.06 0.17 -0.28 -0.30 -0.09 0.14 0.14 ------------------- - 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 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.82400 390.83229 390.83458 X 0.99990 -0.01132 -0.00787 Y 0.01143 0.99983 0.01424 Z 0.00771 -0.01432 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22162 0.22161 0.22161 Rotational constants (GHZ): 4.61779 4.61769 4.61766 Zero-point vibrational energy 430847.1 (Joules/Mol) 102.97492 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 266.51 417.00 417.51 418.61 519.35 (Kelvin) 519.63 655.62 655.91 656.48 1059.06 1352.53 1352.90 1353.03 1549.34 1549.62 1550.19 1703.29 1703.45 1878.76 1878.89 1878.98 2093.00 2093.71 2093.76 2139.30 2139.43 2139.52 2160.88 2160.96 2175.66 2204.13 2204.17 2204.26 4440.55 4440.66 4440.70 4452.93 4585.99 4586.10 4586.37 4587.38 4587.54 4594.63 4594.70 4594.84 Zero-point correction= 0.164101 (Hartree/Particle) Thermal correction to Energy= 0.170739 Thermal correction to Enthalpy= 0.171683 Thermal correction to Gibbs Free Energy= 0.135183 Sum of electronic and zero-point Energies= -214.017173 Sum of electronic and thermal Energies= -214.010535 Sum of electronic and thermal Enthalpies= -214.009591 Sum of electronic and thermal Free Energies= -214.046090 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.140 24.837 76.820 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.363 18.875 12.402 Vibration 1 0.631 1.860 2.275 Vibration 2 0.686 1.693 1.475 Vibration 3 0.686 1.692 1.473 Vibration 4 0.687 1.691 1.468 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.552 1.117 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.778 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.660807D-62 -62.179925 -143.174569 Total V=0 0.200043D+14 13.301123 30.626969 Vib (Bot) 0.301363D-74 -74.520910 -171.590737 Vib (Bot) 1 0.108234D+01 0.034365 0.079129 Vib (Bot) 2 0.659867D+00 -0.180544 -0.415717 Vib (Bot) 3 0.658949D+00 -0.181148 -0.417110 Vib (Bot) 4 0.656936D+00 -0.182477 -0.420169 Vib (Bot) 5 0.507446D+00 -0.294610 -0.678364 Vib (Bot) 6 0.507105D+00 -0.294902 -0.679038 Vib (Bot) 7 0.374591D+00 -0.426443 -0.981922 Vib (Bot) 8 0.374366D+00 -0.426704 -0.982522 Vib (Bot) 9 0.373922D+00 -0.427219 -0.983708 Vib (V=0) 0.912302D+01 0.960139 2.210801 Vib (V=0) 1 0.169225D+01 0.228465 0.526061 Vib (V=0) 2 0.132790D+01 0.123167 0.283601 Vib (V=0) 3 0.132717D+01 0.122927 0.283050 Vib (V=0) 4 0.132557D+01 0.122402 0.281842 Vib (V=0) 5 0.121239D+01 0.083643 0.192595 Vib (V=0) 6 0.121215D+01 0.083556 0.192394 Vib (V=0) 7 0.112475D+01 0.051058 0.117565 Vib (V=0) 8 0.112462D+01 0.051006 0.117445 Vib (V=0) 9 0.112435D+01 0.050903 0.117209 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874639D+05 4.941829 11.378981 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000008618 0.000014062 0.000015880 2 6 0.000074189 0.000064422 0.000046278 3 1 -0.000055371 0.000031072 -0.000026900 4 1 -0.000037074 -0.000046307 0.000044179 5 1 0.000034514 -0.000035393 -0.000048312 6 6 -0.000047978 -0.000078229 0.000073887 7 1 0.000032401 -0.000030909 -0.000054692 8 1 0.000045231 0.000047417 0.000030730 9 1 -0.000051223 0.000037863 -0.000027788 10 6 -0.000080573 0.000053590 -0.000040471 11 1 -0.000020635 -0.000040889 0.000042571 12 1 0.000042993 0.000044049 0.000032097 13 1 0.000036227 -0.000033212 -0.000050318 14 6 0.000056013 -0.000056757 -0.000077274 15 1 -0.000050200 0.000033172 -0.000026567 16 1 0.000043997 0.000040983 0.000023615 17 1 -0.000031127 -0.000044934 0.000043085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080573 RMS 0.000045723 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 --- 0.00131 0.00340 0.00340 0.00342 0.01072 Eigenvalues --- 0.01073 0.01713 0.01714 0.01718 0.05297 Eigenvalues --- 0.06375 0.06377 0.06381 0.06861 0.06865 Eigenvalues --- 0.06866 0.07902 0.07904 0.10820 0.10821 Eigenvalues --- 0.10822 0.11209 0.11210 0.11211 0.13245 Eigenvalues --- 0.13247 0.19575 0.19577 0.19580 0.23927 Eigenvalues --- 0.42122 0.42129 0.42134 0.61860 0.67073 Eigenvalues --- 0.67080 0.67097 0.77858 0.77860 0.77863 Eigenvalues --- 0.90571 0.90576 0.90580 0.94049 0.94051 Angle between quadratic step and forces= 76.73 degrees. Linear search not attempted -- first point. TrRot= 0.000005 -0.000006 0.000008 0.000001 -0.000003 0.000001 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 0.00003 0.00002 Y1 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 Z1 -0.00001 0.00002 0.00000 0.00005 0.00006 0.00005 X2 1.86675 0.00007 0.00000 0.00006 0.00005 1.86680 Y2 1.75151 0.00006 0.00000 0.00007 0.00007 1.75158 Z2 1.25810 0.00005 0.00000 0.00012 0.00013 1.25823 X3 3.35864 -0.00006 0.00000 0.00008 0.00008 3.35872 Y3 0.62538 0.00003 0.00000 0.00012 0.00013 0.62550 Z3 2.12468 -0.00003 0.00000 -0.00033 -0.00031 2.12437 X4 2.66682 -0.00004 0.00000 -0.00052 -0.00053 2.66630 Y4 3.00779 -0.00005 0.00000 0.00019 0.00019 3.00798 Z4 -0.16546 0.00004 0.00000 0.00020 0.00021 -0.16525 X5 0.88471 0.00003 0.00000 0.00018 0.00018 0.88488 Y5 2.85035 -0.00004 0.00000 -0.00034 -0.00035 2.85001 Z5 2.69789 -0.00005 0.00000 0.00025 0.00026 2.69814 X6 -1.12261 -0.00005 0.00000 -0.00009 -0.00009 -1.12270 Y6 -1.75263 -0.00008 0.00000 -0.00018 -0.00018 -1.75281 Z6 1.95020 0.00007 0.00000 0.00007 0.00007 1.95027 X7 -2.08073 0.00003 0.00000 -0.00053 -0.00054 -2.08126 Y7 -0.62740 -0.00003 0.00000 -0.00017 -0.00018 -0.62757 Z7 3.38573 -0.00005 0.00000 -0.00052 -0.00052 3.38521 X8 -2.46767 0.00005 0.00000 0.00050 0.00051 -2.46716 Y8 -3.00817 0.00005 0.00000 -0.00035 -0.00036 -3.00853 Z8 1.02322 0.00003 0.00000 -0.00009 -0.00009 1.02313 X9 0.39282 -0.00005 0.00000 -0.00017 -0.00016 0.39265 Y9 -2.85218 0.00004 0.00000 0.00038 0.00038 -2.85181 Z9 2.81003 -0.00003 0.00000 0.00044 0.00045 2.81048 X10 -2.07876 -0.00008 0.00000 -0.00007 -0.00007 -2.07882 Y10 1.53475 0.00005 0.00000 0.00007 0.00006 1.53480 Z10 -1.20778 -0.00004 0.00000 -0.00001 0.00000 -1.20779 X11 -1.24889 -0.00002 0.00000 -0.00015 -0.00014 -1.24904 Y11 2.79400 -0.00004 0.00000 -0.00095 -0.00096 2.79304 Z11 -2.61152 0.00004 0.00000 -0.00070 -0.00070 -2.61222 X12 -3.41537 0.00004 0.00000 -0.00058 -0.00057 -3.41595 Y12 0.25323 0.00004 0.00000 0.00012 0.00010 0.25334 Z12 -2.11113 0.00003 0.00000 0.00112 0.00112 -2.11001 X13 -3.03069 0.00004 0.00000 0.00088 0.00088 -3.02981 Y13 2.63389 -0.00003 0.00000 0.00090 0.00089 2.63478 Z13 0.25186 -0.00005 0.00000 -0.00030 -0.00030 0.25157 X14 1.33462 0.00006 0.00000 0.00014 0.00015 1.33477 Y14 -1.53363 -0.00006 0.00000 -0.00001 -0.00001 -1.53364 Z14 -2.00051 -0.00008 0.00000 -0.00014 -0.00013 -2.00064 X15 2.83139 -0.00005 0.00000 -0.00024 -0.00022 2.83116 Y15 -2.63397 0.00003 0.00000 -0.00017 -0.00017 -2.63414 Z15 -1.10954 -0.00003 0.00000 -0.00015 -0.00014 -1.10968 X16 -0.02874 0.00004 0.00000 0.00017 0.00019 -0.02855 Y16 -2.79171 0.00004 0.00000 0.00041 0.00041 -2.79130 Z16 -2.89681 0.00002 0.00000 -0.00037 -0.00036 -2.89717 X17 2.13775 -0.00003 0.00000 0.00025 0.00026 2.13801 Y17 -0.25131 -0.00004 0.00000 0.00001 0.00001 -0.25130 Z17 -3.39889 0.00004 0.00000 0.00022 0.00024 -3.39865 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.018792D-07 Optimization completed. -- Stationary point found. 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AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 18 minutes 20.2 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Dec 13 12:26:54 2014.