Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70057/Gau-29505.inp -scrdir=/home/scan-user-1/run/70057/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29506. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3694866.cx1b/rwf ---------------------------------------------- # freq uhf/6-31g(d,p) nosymm geom=connectivity ---------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,116=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4,31=1/2; 11/6=3,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ nh4plus freq ------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N -0.05285 -0.22394 0.78306 C -1.54876 -0.22394 0.78306 H -1.90022 -0.73433 1.66671 H -1.90022 0.79652 0.78325 H -1.90022 -0.73401 -0.10078 C 0.44579 0.48139 -0.43825 H 0.08186 1.49744 -0.43054 H 1.52505 0.47703 -0.43061 H 0.08194 -0.03316 -1.31445 C 0.44579 -1.6343 0.78289 H 0.08193 -2.13583 1.6666 H 0.08186 -2.13564 -0.10089 H 1.52504 -1.62551 0.78285 C 0.44579 0.48109 2.00456 H 0.08185 -0.03362 2.88062 H 1.52504 0.47665 1.99697 H 0.08193 1.49717 1.99705 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 -0.052849 -0.223940 0.783064 2 6 0 -1.548759 -0.223939 0.783061 3 1 0 -1.900224 -0.734330 1.666711 4 1 0 -1.900221 0.796521 0.783246 5 1 0 -1.900220 -0.734008 -0.100778 6 6 0 0.445791 0.481388 -0.438254 7 1 0 0.081856 1.497439 -0.430540 8 1 0 1.525045 0.477034 -0.430614 9 1 0 0.081938 -0.033157 -1.314449 10 6 0 0.445787 -1.634297 0.782893 11 1 0 0.081929 -2.135832 1.666598 12 1 0 0.081855 -2.135641 -0.100891 13 1 0 1.525041 -1.625507 0.782849 14 6 0 0.445785 0.481089 2.004557 15 1 0 0.081849 -0.033618 2.880624 16 1 0 1.525039 0.476653 1.996970 17 1 0 0.081930 1.497168 1.997045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.495910 0.000000 3 H 2.110480 1.079289 0.000000 4 H 2.110480 1.079289 1.767488 0.000000 5 H 2.110480 1.079290 1.767489 1.767489 0.000000 6 C 1.495910 2.442811 3.378259 2.663671 2.663615 7 H 2.110480 2.663621 3.647999 2.427590 3.002786 8 H 2.110481 3.378260 4.195074 3.648010 3.647993 9 H 2.110480 2.663666 3.648003 3.002939 2.427579 10 C 1.495909 2.442811 2.663615 3.378258 2.663671 11 H 2.110481 2.663666 2.427579 3.648003 3.002939 12 H 2.110479 2.663621 3.002786 3.647999 2.427591 13 H 2.110480 3.378260 3.647992 4.195073 3.648010 14 C 1.495910 2.442810 2.663671 2.663614 3.378259 15 H 2.110480 2.663621 2.427590 3.002786 3.648000 16 H 2.110481 3.378260 3.648010 3.647992 4.195074 17 H 2.110481 2.663665 3.002938 2.427578 3.648003 6 7 8 9 10 6 C 0.000000 7 H 1.079290 0.000000 8 H 1.079290 1.767490 0.000000 9 H 1.079288 1.767490 1.767489 0.000000 10 C 2.442810 3.378259 2.663666 2.663621 0.000000 11 H 3.378260 4.195074 3.648006 3.647997 1.079289 12 H 2.663664 3.648005 3.002929 2.427584 1.079290 13 H 2.663622 3.647998 2.427585 3.002796 1.079290 14 C 2.442811 2.663665 2.663621 3.378259 2.442810 15 H 3.378259 3.648005 3.647996 4.195073 2.663663 16 H 2.663666 3.002930 2.427584 3.648005 2.663621 17 H 2.663623 2.427585 3.002796 3.647998 3.378258 11 12 13 14 15 11 H 0.000000 12 H 1.767489 0.000000 13 H 1.767489 1.767489 0.000000 14 C 2.663622 3.378259 2.663665 0.000000 15 H 2.427584 3.648004 3.002928 1.079290 0.000000 16 H 3.002797 3.647997 2.427584 1.079290 1.767489 17 H 3.647997 4.195073 3.648005 1.079288 1.767489 16 17 16 H 0.000000 17 H 1.767488 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7003385 4.7003379 4.7003368 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.0326457219 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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. Keep R1 and R2 ints in memory in canonical form, NReq=85614006. SCF Done: E(UHF) = -212.704221085 A.U. after 9 cycles Convg = 0.5978D-08 -V/T = 2.0008 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 and R2 ints in memory in canonical form, NReq=85102757. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.60D-13 3.33D-08 XBig12= 2.02D+01 1.10D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.60D-13 3.33D-08 XBig12= 8.87D-01 1.59D-01. 3 vectors produced by pass 2 Test12= 1.60D-13 3.33D-08 XBig12= 6.08D-02 3.35D-02. 3 vectors produced by pass 3 Test12= 1.60D-13 3.33D-08 XBig12= 3.90D-03 7.79D-03. 3 vectors produced by pass 4 Test12= 1.60D-13 3.33D-08 XBig12= 1.56D-04 3.14D-03. 3 vectors produced by pass 5 Test12= 1.60D-13 3.33D-08 XBig12= 3.44D-06 2.28D-04. 3 vectors produced by pass 6 Test12= 1.60D-13 3.33D-08 XBig12= 4.38D-08 2.66D-05. 3 vectors produced by pass 7 Test12= 1.60D-13 3.33D-08 XBig12= 3.67D-10 3.23D-06. 3 vectors produced by pass 8 Test12= 1.60D-13 3.33D-08 XBig12= 3.70D-12 4.37D-07. 3 vectors produced by pass 9 Test12= 1.60D-13 3.33D-08 XBig12= 5.21D-14 4.49D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 and R2 ints in memory in canonical form, NReq=85103114. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 48 vectors produced by pass 0 Test12= 8.87D-15 1.85D-09 XBig12= 9.38D-02 4.13D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.87D-15 1.85D-09 XBig12= 2.06D-03 8.31D-03. 48 vectors produced by pass 2 Test12= 8.87D-15 1.85D-09 XBig12= 3.00D-05 7.07D-04. 48 vectors produced by pass 3 Test12= 8.87D-15 1.85D-09 XBig12= 2.47D-07 6.63D-05. 48 vectors produced by pass 4 Test12= 8.87D-15 1.85D-09 XBig12= 1.14D-09 7.33D-06. 48 vectors produced by pass 5 Test12= 8.87D-15 1.85D-09 XBig12= 3.59D-12 3.54D-07. 16 vectors produced by pass 6 Test12= 8.87D-15 1.85D-09 XBig12= 1.38D-14 1.89D-08. Inverted reduced A of dimension 304 with in-core refinement. Isotropic polarizability for W= 0.000000 45.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.87793 -11.45464 -11.45464 -11.45464 -11.45461 Alpha occ. eigenvalues -- -1.51865 -1.18074 -1.18074 -1.18074 -1.02931 Alpha occ. eigenvalues -- -0.87702 -0.87702 -0.87702 -0.78630 -0.78630 Alpha occ. eigenvalues -- -0.73617 -0.73617 -0.73617 -0.72409 -0.72409 Alpha occ. eigenvalues -- -0.72409 Alpha virt. eigenvalues -- 0.01395 0.08956 0.08956 0.08956 0.10427 Alpha virt. eigenvalues -- 0.12988 0.12988 0.12988 0.14808 0.14808 Alpha virt. eigenvalues -- 0.17787 0.17787 0.17787 0.20443 0.20443 Alpha virt. eigenvalues -- 0.20443 0.49105 0.49105 0.50966 0.50966 Alpha virt. eigenvalues -- 0.50966 0.64023 0.66742 0.66742 0.66742 Alpha virt. eigenvalues -- 0.82505 0.82505 0.82505 0.85882 0.85882 Alpha virt. eigenvalues -- 0.85882 0.92863 0.92863 0.92863 0.93348 Alpha virt. eigenvalues -- 0.98148 0.99613 0.99613 0.99613 0.99689 Alpha virt. eigenvalues -- 0.99689 1.04121 1.04121 1.04121 1.29840 Alpha virt. eigenvalues -- 1.29840 1.54638 1.54638 1.54638 1.58717 Alpha virt. eigenvalues -- 1.58718 1.58718 1.87101 1.93556 1.93556 Alpha virt. eigenvalues -- 1.93556 1.94857 1.94857 2.02059 2.02059 Alpha virt. eigenvalues -- 2.02059 2.13240 2.13240 2.13240 2.14395 Alpha virt. eigenvalues -- 2.20645 2.20645 2.20645 2.22703 2.24573 Alpha virt. eigenvalues -- 2.24573 2.24573 2.25271 2.25271 2.42763 Alpha virt. eigenvalues -- 2.42763 2.42763 2.54651 2.54651 2.54651 Alpha virt. eigenvalues -- 2.76050 2.76050 2.77211 2.77211 2.77211 Alpha virt. eigenvalues -- 2.81382 2.82628 2.82628 2.82628 3.01614 Alpha virt. eigenvalues -- 3.01614 3.01614 3.08541 3.08541 3.13295 Alpha virt. eigenvalues -- 3.13295 3.13295 3.35763 3.43089 3.43089 Alpha virt. eigenvalues -- 3.43089 3.59924 3.59924 3.59924 3.63165 Alpha virt. eigenvalues -- 3.63165 3.63165 3.72699 3.72699 4.41949 Alpha virt. eigenvalues -- 4.74723 4.75807 4.75807 4.75807 Beta occ. eigenvalues -- -15.87793 -11.45464 -11.45464 -11.45464 -11.45461 Beta occ. eigenvalues -- -1.51865 -1.18074 -1.18074 -1.18074 -1.02931 Beta occ. eigenvalues -- -0.87702 -0.87702 -0.87702 -0.78630 -0.78630 Beta occ. eigenvalues -- -0.73617 -0.73617 -0.73617 -0.72409 -0.72409 Beta occ. eigenvalues -- -0.72409 Beta virt. eigenvalues -- 0.01395 0.08956 0.08956 0.08956 0.10427 Beta virt. eigenvalues -- 0.12988 0.12988 0.12988 0.14808 0.14808 Beta virt. eigenvalues -- 0.17787 0.17787 0.17787 0.20443 0.20443 Beta virt. eigenvalues -- 0.20443 0.49105 0.49105 0.50966 0.50966 Beta virt. eigenvalues -- 0.50966 0.64023 0.66742 0.66742 0.66742 Beta virt. eigenvalues -- 0.82505 0.82505 0.82505 0.85882 0.85882 Beta virt. eigenvalues -- 0.85882 0.92863 0.92863 0.92863 0.93348 Beta virt. eigenvalues -- 0.98148 0.99613 0.99613 0.99613 0.99689 Beta virt. eigenvalues -- 0.99689 1.04121 1.04121 1.04121 1.29840 Beta virt. eigenvalues -- 1.29840 1.54638 1.54638 1.54638 1.58717 Beta virt. eigenvalues -- 1.58718 1.58718 1.87101 1.93556 1.93556 Beta virt. eigenvalues -- 1.93556 1.94857 1.94857 2.02059 2.02059 Beta virt. eigenvalues -- 2.02059 2.13240 2.13240 2.13240 2.14395 Beta virt. eigenvalues -- 2.20645 2.20645 2.20645 2.22703 2.24573 Beta virt. eigenvalues -- 2.24573 2.24573 2.25271 2.25271 2.42763 Beta virt. eigenvalues -- 2.42763 2.42763 2.54651 2.54651 2.54651 Beta virt. eigenvalues -- 2.76050 2.76050 2.77211 2.77211 2.77211 Beta virt. eigenvalues -- 2.81382 2.82628 2.82628 2.82628 3.01614 Beta virt. eigenvalues -- 3.01614 3.01614 3.08541 3.08541 3.13295 Beta virt. eigenvalues -- 3.13295 3.13295 3.35763 3.43089 3.43089 Beta virt. eigenvalues -- 3.43089 3.59924 3.59924 3.59924 3.63165 Beta virt. eigenvalues -- 3.63165 3.63165 3.72699 3.72699 4.41949 Beta virt. eigenvalues -- 4.74723 4.75807 4.75807 4.75807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.237541 0.186552 -0.032960 -0.032960 -0.032961 0.186552 2 C 0.186552 4.934790 0.410357 0.410357 0.410357 -0.052995 3 H -0.032960 0.410357 0.471805 -0.021042 -0.021042 0.003546 4 H -0.032960 0.410357 -0.021042 0.471805 -0.021043 -0.003518 5 H -0.032961 0.410357 -0.021042 -0.021043 0.471805 -0.003518 6 C 0.186552 -0.052995 0.003546 -0.003518 -0.003518 4.934790 7 H -0.032961 -0.003518 -0.000026 0.001778 -0.000154 0.410357 8 H -0.032960 0.003546 -0.000109 -0.000026 -0.000026 0.410357 9 H -0.032960 -0.003518 -0.000026 -0.000154 0.001778 0.410357 10 C 0.186551 -0.052995 -0.003518 0.003546 -0.003518 -0.052995 11 H -0.032960 -0.003518 0.001778 -0.000026 -0.000154 0.003546 12 H -0.032961 -0.003518 -0.000154 -0.000026 0.001778 -0.003518 13 H -0.032960 0.003546 -0.000026 -0.000109 -0.000026 -0.003518 14 C 0.186552 -0.052996 -0.003518 -0.003518 0.003546 -0.052995 15 H -0.032961 -0.003518 0.001778 -0.000154 -0.000026 0.003546 16 H -0.032960 0.003546 -0.000026 -0.000026 -0.000109 -0.003518 17 H -0.032960 -0.003518 -0.000154 0.001778 -0.000026 -0.003518 7 8 9 10 11 12 1 N -0.032961 -0.032960 -0.032960 0.186551 -0.032960 -0.032961 2 C -0.003518 0.003546 -0.003518 -0.052995 -0.003518 -0.003518 3 H -0.000026 -0.000109 -0.000026 -0.003518 0.001778 -0.000154 4 H 0.001778 -0.000026 -0.000154 0.003546 -0.000026 -0.000026 5 H -0.000154 -0.000026 0.001778 -0.003518 -0.000154 0.001778 6 C 0.410357 0.410357 0.410357 -0.052995 0.003546 -0.003518 7 H 0.471806 -0.021043 -0.021042 0.003546 -0.000109 -0.000026 8 H -0.021043 0.471805 -0.021042 -0.003518 -0.000026 -0.000154 9 H -0.021042 -0.021042 0.471805 -0.003518 -0.000026 0.001778 10 C 0.003546 -0.003518 -0.003518 4.934791 0.410357 0.410357 11 H -0.000109 -0.000026 -0.000026 0.410357 0.471805 -0.021042 12 H -0.000026 -0.000154 0.001778 0.410357 -0.021042 0.471806 13 H -0.000026 0.001778 -0.000154 0.410357 -0.021043 -0.021043 14 C -0.003518 -0.003518 0.003546 -0.052996 -0.003518 0.003546 15 H -0.000026 -0.000026 -0.000109 -0.003518 0.001778 -0.000026 16 H -0.000154 0.001778 -0.000026 -0.003518 -0.000154 -0.000026 17 H 0.001778 -0.000154 -0.000026 0.003546 -0.000026 -0.000109 13 14 15 16 17 1 N -0.032960 0.186552 -0.032961 -0.032960 -0.032960 2 C 0.003546 -0.052996 -0.003518 0.003546 -0.003518 3 H -0.000026 -0.003518 0.001778 -0.000026 -0.000154 4 H -0.000109 -0.003518 -0.000154 -0.000026 0.001778 5 H -0.000026 0.003546 -0.000026 -0.000109 -0.000026 6 C -0.003518 -0.052995 0.003546 -0.003518 -0.003518 7 H -0.000026 -0.003518 -0.000026 -0.000154 0.001778 8 H 0.001778 -0.003518 -0.000026 0.001778 -0.000154 9 H -0.000154 0.003546 -0.000109 -0.000026 -0.000026 10 C 0.410357 -0.052996 -0.003518 -0.003518 0.003546 11 H -0.021043 -0.003518 0.001778 -0.000154 -0.000026 12 H -0.021043 0.003546 -0.000026 -0.000026 -0.000109 13 H 0.471805 -0.003518 -0.000154 0.001778 -0.000026 14 C -0.003518 4.934790 0.410357 0.410357 0.410357 15 H -0.000154 0.410357 0.471805 -0.021043 -0.021042 16 H 0.001778 0.410357 -0.021043 0.471805 -0.021043 17 H -0.000026 0.410357 -0.021042 -0.021043 0.471805 Mulliken atomic charges: 1 1 N -0.588222 2 C -0.182956 3 H 0.193337 4 H 0.193337 5 H 0.193337 6 C -0.182956 7 H 0.193337 8 H 0.193337 9 H 0.193337 10 C -0.182957 11 H 0.193337 12 H 0.193337 13 H 0.193337 14 C -0.182956 15 H 0.193337 16 H 0.193337 17 H 0.193337 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.588222 2 C 0.397056 6 C 0.397056 10 C 0.397055 14 C 0.397055 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 N 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 APT atomic charges: 1 1 N -0.592305 2 C 0.282603 3 H 0.038491 4 H 0.038491 5 H 0.038491 6 C 0.282604 7 H 0.038491 8 H 0.038491 9 H 0.038491 10 C 0.282603 11 H 0.038491 12 H 0.038491 13 H 0.038491 14 C 0.282603 15 H 0.038491 16 H 0.038491 17 H 0.038491 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.592305 2 C 0.398076 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.398076 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.398076 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.398076 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 541.1924 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2538 Y= -1.0756 Z= 3.7612 Tot= 3.9202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.2703 YY= -26.0428 ZZ= -23.3384 XY= 0.0568 XZ= -0.1988 YZ= -0.8423 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0531 YY= -0.8256 ZZ= 1.8788 XY= 0.0568 XZ= -0.1988 YZ= -0.8423 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0564 YYY= 16.8191 ZZZ= -59.4389 XYY= 1.9314 XXY= 5.8830 XXZ= -20.5713 XZZ= 1.7884 YZZ= 6.0113 YYZ= -20.3935 XYZ= 0.0445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.1333 YYYY= -177.4695 ZZZZ= -265.1707 XXXY= -0.6845 XXXZ= 2.3934 YYYX= -5.9974 YYYZ= 13.1706 ZZZX= 4.4469 ZZZY= 15.1547 XXYY= -61.5568 XXZZ= -76.3480 YYZZ= -74.3979 XXYZ= 4.6067 YYXZ= 1.5106 ZZXY= 4.2937 N-N= 2.150326457219D+02 E-N=-1.372903861571D+03 KE= 3.188065452461D+02 Exact polarizability: 45.336 0.000 45.336 0.000 0.000 45.336 Approx polarizability: 39.753 0.000 39.753 0.000 0.000 39.753 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 10 C(13) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 H(1) 0.00000 0.00000 0.00000 0.00000 14 C(13) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 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 --- -20.8297 -20.8259 -20.8245 -0.0004 0.0003 0.0005 Low frequencies --- 185.3868 306.9859 306.9884 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 -- 185.3868 306.9749 306.9775 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0204 0.0574 0.0574 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.0110 0.7453 0.7496 Depolar (U) -- 0.0218 0.8541 0.8569 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 0.00 0.01 0.00 0.00 0.02 -0.02 3 1 0.00 -0.25 -0.14 -0.01 -0.40 -0.24 -0.02 0.16 0.05 4 1 0.00 0.00 0.29 0.01 0.01 0.47 0.02 0.03 -0.17 5 1 0.00 0.25 -0.14 0.00 0.42 -0.24 0.00 -0.10 0.05 6 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 0.00 0.01 7 1 -0.24 -0.08 -0.14 0.08 0.00 0.01 -0.15 -0.06 -0.10 8 1 0.00 0.25 0.14 0.01 -0.10 -0.05 0.02 0.18 0.14 9 1 0.24 -0.17 0.00 -0.06 0.00 0.00 0.22 -0.12 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.03 -0.02 -0.01 0.00 11 1 0.24 0.08 0.14 -0.10 -0.01 -0.02 0.23 0.09 0.16 12 1 -0.24 -0.08 0.14 0.07 0.01 -0.02 -0.29 -0.09 0.16 13 1 0.00 0.00 -0.29 -0.01 -0.01 0.13 -0.02 -0.02 -0.32 14 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 15 1 -0.24 0.17 0.00 0.25 -0.14 0.00 0.31 -0.25 0.00 16 1 0.00 -0.25 0.14 0.00 0.28 -0.17 0.00 0.32 -0.18 17 1 0.24 0.08 -0.14 -0.25 -0.07 0.12 -0.32 -0.13 0.22 4 5 6 A A A Frequencies -- 306.9799 387.4633 387.4637 Red. masses -- 1.0331 2.3484 2.3484 Frc consts -- 0.0574 0.2077 0.2077 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 0.4269 0.4269 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 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 -0.02 -0.02 0.00 0.16 -0.06 0.00 0.06 0.16 3 1 -0.01 -0.05 -0.05 -0.14 0.22 -0.08 0.11 0.09 0.22 4 1 -0.01 -0.02 0.00 0.17 0.22 -0.09 0.06 0.09 0.23 5 1 0.02 0.01 -0.04 -0.03 0.22 -0.09 -0.18 0.08 0.22 6 6 0.01 0.00 0.01 -0.13 -0.07 -0.09 0.10 -0.14 -0.04 7 1 0.37 0.13 0.23 -0.17 -0.09 -0.15 0.20 -0.10 -0.19 8 1 0.01 -0.38 -0.20 -0.13 -0.03 -0.24 0.10 -0.24 0.04 9 1 -0.34 0.26 0.00 -0.23 -0.18 0.01 0.12 -0.22 0.00 10 6 0.02 0.01 0.01 0.15 0.05 0.06 0.06 0.02 -0.16 11 1 0.32 0.11 0.20 0.22 0.05 0.09 0.14 -0.14 -0.22 12 1 -0.27 -0.11 0.19 0.26 -0.06 0.08 0.05 0.14 -0.22 13 1 0.02 0.02 -0.35 0.15 0.23 0.09 0.06 0.09 -0.23 14 6 -0.03 0.01 0.01 -0.03 -0.14 0.09 -0.16 0.05 0.04 15 1 -0.07 0.03 0.00 -0.09 -0.28 -0.01 -0.25 0.04 0.00 16 1 -0.03 -0.02 0.05 -0.03 -0.19 0.15 -0.16 0.15 0.19 17 1 -0.01 0.01 -0.02 0.01 -0.13 0.24 -0.26 0.02 -0.04 7 8 9 A A A Frequencies -- 487.4553 487.4556 487.4560 Red. masses -- 2.3855 2.3855 2.3855 Frc consts -- 0.3340 0.3340 0.3340 IR Inten -- 0.3510 0.3510 0.3510 Raman Activ -- 0.1074 0.1074 0.1074 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.13 0.07 -0.06 -0.06 -0.12 0.13 -0.04 -0.04 2 6 -0.03 0.11 -0.06 -0.08 0.05 0.11 0.18 0.04 0.04 3 1 -0.25 0.21 -0.10 0.07 0.09 0.20 0.20 0.07 0.07 4 1 0.22 0.20 -0.11 0.03 0.09 0.20 0.25 0.06 0.07 5 1 -0.04 0.21 -0.11 -0.33 0.08 0.19 0.06 0.07 0.07 6 6 -0.08 -0.01 0.17 0.09 0.11 0.01 -0.07 0.10 -0.07 7 1 -0.13 -0.04 0.30 0.12 0.12 0.15 -0.22 0.05 0.10 8 1 -0.08 0.07 0.14 0.09 0.09 0.19 -0.07 0.26 -0.25 9 1 -0.05 0.09 0.09 0.23 0.27 -0.15 -0.17 0.14 -0.06 10 6 0.10 -0.13 -0.06 0.08 -0.02 0.11 -0.06 -0.14 0.04 11 1 0.19 -0.27 -0.10 0.09 0.13 0.20 -0.19 0.01 0.07 12 1 0.12 -0.06 -0.11 0.21 -0.26 0.19 -0.15 -0.13 0.07 13 1 0.10 0.00 -0.11 0.08 0.13 0.20 -0.05 -0.36 0.07 14 6 0.01 0.10 -0.08 -0.06 -0.11 -0.16 -0.13 0.02 0.02 15 1 0.10 0.30 0.07 -0.05 -0.11 -0.16 -0.26 0.00 -0.05 16 1 0.01 0.18 -0.16 -0.06 -0.12 -0.16 -0.12 0.18 0.26 17 1 -0.05 0.08 -0.32 -0.03 -0.10 -0.12 -0.28 -0.03 -0.08 10 11 12 A A A Frequencies -- 789.2493 1026.2458 1026.2464 Red. masses -- 3.9254 2.5001 2.5001 Frc consts -- 1.4407 1.5514 1.5514 IR Inten -- 0.0000 35.9986 35.9987 Raman Activ -- 16.9102 9.8671 9.8671 Depolar (P) -- 0.0000 0.7500 0.7500 Depolar (U) -- 0.0000 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.04 -0.04 0.21 0.18 0.12 0.05 2 6 0.26 0.00 0.00 0.04 -0.01 0.06 -0.18 0.03 0.01 3 1 0.25 0.00 -0.01 -0.36 0.00 -0.08 -0.10 -0.08 -0.02 4 1 0.25 -0.01 0.00 0.10 0.01 -0.12 -0.35 -0.02 -0.03 5 1 0.25 0.00 0.01 0.34 0.04 -0.09 0.07 -0.07 -0.03 6 6 -0.09 -0.12 0.21 0.08 0.12 -0.16 0.02 -0.01 0.09 7 1 -0.08 -0.12 0.20 0.05 0.10 -0.21 -0.09 -0.05 -0.07 8 1 -0.09 -0.12 0.20 0.08 0.06 -0.19 0.02 0.07 -0.26 9 1 -0.08 -0.11 0.21 -0.02 -0.04 -0.02 -0.20 -0.21 0.31 10 6 -0.09 0.24 0.00 -0.02 0.02 0.06 0.07 -0.03 0.01 11 1 -0.08 0.23 -0.01 0.13 -0.35 -0.08 -0.13 0.03 -0.04 12 1 -0.08 0.23 0.01 -0.06 0.32 -0.09 -0.18 0.19 0.00 13 1 -0.09 0.23 0.00 -0.02 0.10 -0.12 0.08 -0.43 -0.03 14 6 -0.09 -0.12 -0.21 -0.07 -0.10 -0.09 -0.02 -0.06 -0.15 15 1 -0.08 -0.11 -0.21 0.11 0.14 0.13 -0.17 -0.17 -0.28 16 1 -0.09 -0.12 -0.20 -0.08 -0.06 -0.27 -0.01 0.04 0.15 17 1 -0.08 -0.12 -0.20 -0.02 -0.08 -0.25 -0.10 -0.09 -0.04 13 14 15 A A A Frequencies -- 1026.2472 1170.5155 1170.5158 Red. masses -- 2.5001 1.1918 1.1918 Frc consts -- 1.5514 0.9621 0.9621 IR Inten -- 35.9985 0.0000 0.0000 Raman Activ -- 9.8671 0.0000 0.0000 Depolar (P) -- 0.7500 0.7473 0.7496 Depolar (U) -- 0.8571 0.8553 0.8569 Atom AN X Y Z X Y Z X Y Z 1 7 -0.12 0.18 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.13 0.05 0.00 0.00 0.05 -0.04 0.00 -0.05 -0.06 3 1 0.24 -0.09 -0.03 0.37 -0.07 0.03 0.16 0.13 0.11 4 1 -0.25 -0.07 -0.01 -0.29 -0.05 0.10 0.28 0.05 0.14 5 1 0.28 -0.09 0.02 -0.08 -0.13 0.09 -0.45 0.06 0.05 6 6 -0.05 0.03 0.04 0.06 0.02 0.03 0.03 0.01 0.02 7 1 0.18 0.12 -0.32 -0.14 -0.06 -0.06 -0.06 -0.02 -0.05 8 1 -0.06 -0.23 0.21 0.07 0.12 -0.35 0.03 0.04 -0.16 9 1 0.04 -0.15 0.11 -0.21 -0.15 0.25 -0.10 -0.08 0.12 10 6 0.06 -0.21 0.00 -0.05 -0.02 -0.02 0.05 0.02 0.03 11 1 0.09 -0.21 0.02 0.12 0.02 0.06 -0.11 -0.03 -0.06 12 1 0.08 -0.17 -0.03 0.17 -0.22 0.00 -0.17 0.23 0.00 13 1 0.05 -0.03 -0.01 -0.05 0.29 0.05 0.05 -0.28 -0.06 14 6 -0.06 0.02 -0.05 -0.01 -0.05 0.03 -0.07 0.02 0.02 15 1 0.04 -0.14 -0.11 0.11 0.22 0.25 0.21 0.00 0.12 16 1 -0.06 -0.23 -0.23 -0.01 0.08 -0.14 -0.08 -0.24 -0.38 17 1 0.18 0.11 0.29 -0.03 -0.06 -0.28 0.23 0.13 0.17 16 17 18 A A A Frequencies -- 1170.5160 1286.3508 1286.3511 Red. masses -- 1.1918 1.2999 1.2999 Frc consts -- 0.9621 1.2673 1.2673 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 5.2309 5.2309 Depolar (P) -- 0.7408 0.7500 0.7500 Depolar (U) -- 0.8511 0.8571 0.8571 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 -0.04 0.02 0.00 -0.07 0.04 0.00 0.04 0.07 3 1 -0.21 0.06 -0.01 -0.32 0.08 0.00 -0.18 -0.11 -0.08 4 1 0.21 0.03 -0.05 0.32 0.04 -0.08 -0.19 -0.02 -0.13 5 1 0.00 0.08 -0.05 0.01 0.13 -0.08 0.37 -0.02 -0.03 6 6 -0.03 0.07 0.02 0.07 0.02 0.04 0.04 -0.07 -0.02 7 1 0.18 0.15 -0.40 -0.13 -0.05 -0.07 -0.14 -0.14 0.32 8 1 -0.04 -0.25 0.10 0.07 0.10 -0.31 0.04 0.20 -0.08 9 1 0.03 -0.23 0.18 -0.19 -0.13 0.24 -0.03 0.18 -0.14 10 6 0.03 0.01 -0.07 -0.07 -0.02 -0.04 0.04 0.01 -0.07 11 1 -0.18 0.42 0.07 0.12 0.05 0.08 -0.15 0.34 0.03 12 1 -0.02 -0.27 0.11 0.19 -0.28 0.00 -0.04 -0.20 0.08 13 1 0.04 -0.21 0.16 -0.07 0.31 0.08 0.04 -0.19 0.13 14 6 0.00 -0.04 0.02 0.00 0.07 -0.04 -0.08 0.01 0.02 15 1 0.05 0.18 0.18 -0.06 -0.22 -0.24 0.18 0.03 0.14 16 1 0.00 0.10 -0.05 0.00 -0.14 0.07 -0.08 -0.18 -0.32 17 1 -0.05 -0.07 -0.24 0.07 0.10 0.31 0.18 0.11 0.08 19 20 21 A A A Frequencies -- 1434.0252 1434.0255 1434.0258 Red. masses -- 2.1532 2.1532 2.1532 Frc consts -- 2.6089 2.6089 2.6089 IR Inten -- 10.2340 10.2341 10.2341 Raman Activ -- 0.0207 0.0207 0.0207 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.23 0.05 -0.02 0.03 -0.05 0.23 -0.05 0.22 0.05 2 6 -0.07 -0.03 0.01 -0.01 0.02 -0.11 0.02 -0.10 -0.02 3 1 -0.04 0.03 0.05 0.35 0.07 0.07 -0.11 0.25 0.13 4 1 0.10 0.03 -0.02 -0.07 0.00 0.29 0.35 0.01 0.06 5 1 0.00 0.05 -0.06 -0.27 -0.16 0.11 -0.25 0.20 -0.09 6 6 -0.10 -0.02 -0.01 -0.02 0.01 -0.08 0.03 -0.10 -0.03 7 1 0.25 0.11 0.03 0.10 0.05 0.12 -0.07 -0.14 0.32 8 1 -0.10 -0.10 0.28 -0.02 0.00 0.20 0.03 0.30 0.04 9 1 0.25 0.01 -0.17 0.10 0.03 -0.14 -0.09 0.25 -0.19 10 6 -0.10 -0.03 0.01 -0.01 0.01 -0.11 0.01 -0.07 -0.02 11 1 0.28 -0.12 0.11 0.02 0.33 0.09 0.01 0.07 0.06 12 1 0.28 -0.08 -0.12 0.01 -0.34 0.09 0.01 -0.07 -0.02 13 1 -0.11 0.35 -0.02 -0.01 0.01 0.29 0.01 0.07 0.06 14 6 -0.10 -0.02 0.02 0.00 0.03 -0.08 0.03 -0.09 -0.01 15 1 0.25 0.02 0.19 -0.02 -0.13 -0.19 -0.11 0.22 0.12 16 1 -0.10 -0.09 -0.30 0.00 -0.13 0.16 0.03 0.27 0.04 17 1 0.26 0.11 -0.05 -0.03 0.03 0.24 -0.10 -0.14 -0.24 22 23 24 A A A Frequencies -- 1577.7640 1577.7644 1577.7649 Red. masses -- 1.1461 1.1461 1.1461 Frc consts -- 1.6809 1.6810 1.6810 IR Inten -- 2.3777 2.3778 2.3778 Raman Activ -- 2.7640 2.7641 2.7641 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.01 0.00 -0.01 0.01 0.03 0.00 0.03 -0.01 2 6 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 1 0.45 -0.09 0.15 0.08 0.00 0.03 0.06 0.00 0.03 4 1 0.45 0.17 0.00 0.08 0.03 0.02 0.08 0.03 0.00 5 1 0.45 -0.09 -0.15 0.06 -0.02 -0.02 0.06 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.02 -0.04 0.06 0.02 0.02 -0.04 7 1 0.06 0.01 -0.14 0.18 0.05 -0.31 -0.14 -0.04 0.26 8 1 0.00 0.08 -0.14 -0.01 0.20 -0.32 0.01 -0.13 0.25 9 1 0.06 0.11 -0.08 0.18 0.26 -0.21 -0.15 -0.18 0.15 10 6 0.00 0.02 0.00 -0.01 0.02 0.00 -0.03 0.08 0.00 11 1 0.02 -0.06 -0.03 0.06 -0.08 -0.03 0.23 -0.39 -0.15 12 1 0.02 -0.06 0.03 0.05 -0.11 0.04 0.23 -0.39 0.15 13 1 0.00 -0.09 0.00 0.00 -0.12 0.02 -0.01 -0.47 0.00 14 6 -0.01 -0.02 -0.04 0.03 0.04 0.06 0.01 0.01 0.02 15 1 0.11 0.18 0.14 -0.20 -0.28 -0.23 -0.06 -0.06 -0.06 16 1 -0.01 0.13 0.23 0.01 -0.21 -0.35 0.00 -0.04 -0.11 17 1 0.11 0.03 0.22 -0.21 -0.06 -0.35 -0.06 -0.02 -0.11 25 26 27 A A A Frequencies -- 1603.9041 1603.9045 1603.9050 Red. masses -- 1.0449 1.0449 1.0449 Frc consts -- 1.5837 1.5837 1.5837 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 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 0.02 0.03 0.00 -0.03 0.02 0.00 -0.01 0.01 3 1 0.10 -0.36 -0.15 0.17 0.15 0.18 0.06 0.02 0.04 4 1 0.11 0.05 -0.38 -0.18 -0.08 -0.21 -0.05 -0.02 -0.08 5 1 -0.21 0.05 0.09 0.00 0.37 -0.21 -0.01 0.11 -0.06 6 6 -0.02 0.00 -0.01 -0.03 0.02 0.00 -0.01 -0.03 -0.02 7 1 0.19 0.07 0.13 0.09 0.05 0.27 0.31 0.10 0.02 8 1 -0.01 0.15 -0.04 -0.02 -0.07 -0.26 -0.01 0.36 0.14 9 1 0.06 -0.15 0.05 0.33 -0.24 0.00 -0.18 -0.09 0.10 10 6 -0.02 -0.01 -0.01 0.03 0.01 -0.02 0.01 0.00 0.03 11 1 0.22 0.07 0.13 -0.09 -0.21 -0.18 -0.29 0.03 -0.08 12 1 0.04 0.13 -0.11 -0.33 -0.13 0.21 0.18 -0.12 0.02 13 1 -0.01 -0.12 0.15 0.02 0.19 0.19 0.00 0.05 -0.37 14 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 15 1 -0.27 0.30 0.05 0.02 0.00 0.01 0.27 0.03 0.10 16 1 0.02 -0.10 -0.21 0.00 -0.02 0.01 0.00 -0.39 0.21 17 1 -0.24 -0.10 0.29 -0.01 0.00 -0.01 -0.29 -0.08 -0.05 28 29 30 A A A Frequencies -- 1616.9449 1616.9454 1644.2384 Red. masses -- 1.0362 1.0362 1.1832 Frc consts -- 1.5962 1.5962 1.8846 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 40.5419 40.5418 0.0589 Depolar (P) -- 0.7500 0.7500 0.0000 Depolar (U) -- 0.8571 0.8571 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 -0.01 -0.02 0.00 -0.02 0.01 -0.06 0.00 0.00 3 1 -0.10 0.28 0.11 0.15 0.14 0.15 0.26 -0.05 0.10 4 1 -0.08 -0.03 0.32 -0.16 -0.07 -0.16 0.26 0.11 0.00 5 1 0.18 -0.06 -0.06 0.01 0.31 -0.18 0.26 -0.05 -0.10 6 6 -0.01 0.02 0.01 0.02 0.01 0.01 0.02 0.03 -0.05 7 1 -0.08 -0.02 0.18 -0.30 -0.10 -0.17 -0.14 -0.03 0.25 8 1 -0.01 -0.20 -0.24 0.01 -0.25 0.04 0.02 -0.14 0.25 9 1 0.30 -0.12 -0.05 -0.04 0.21 -0.09 -0.14 -0.20 0.15 10 6 -0.01 0.00 0.02 -0.02 -0.01 -0.01 0.02 -0.06 0.00 11 1 -0.11 0.15 0.06 0.28 0.11 0.18 -0.14 0.23 0.10 12 1 0.30 0.00 -0.11 0.08 0.19 -0.15 -0.14 0.23 -0.10 13 1 -0.01 -0.09 -0.32 -0.01 -0.18 0.16 0.02 0.29 0.00 14 6 0.02 -0.01 -0.01 0.00 0.02 -0.01 0.02 0.03 0.05 15 1 -0.22 0.25 0.05 0.22 0.03 0.09 -0.14 -0.20 -0.15 16 1 0.01 -0.08 -0.18 0.00 -0.31 0.17 0.02 -0.14 -0.25 17 1 -0.19 -0.07 0.24 -0.24 -0.07 -0.04 -0.14 -0.03 -0.25 31 32 33 A A A Frequencies -- 1649.8634 1649.8637 1649.8638 Red. masses -- 1.0613 1.0613 1.0613 Frc consts -- 1.7020 1.7020 1.7020 IR Inten -- 60.1678 60.1679 60.1678 Raman Activ -- 0.0038 0.0038 0.0038 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 -0.02 -0.02 -0.03 -0.02 -0.04 -0.01 -0.04 0.03 2 6 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.02 0.01 3 1 -0.03 0.20 0.10 -0.12 0.28 0.10 0.22 0.12 0.17 4 1 -0.11 -0.04 0.15 -0.09 -0.04 0.32 -0.21 -0.08 -0.21 5 1 0.13 0.04 -0.08 0.22 -0.07 -0.06 -0.01 0.35 -0.20 6 6 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 7 1 -0.02 -0.02 -0.28 0.35 0.12 0.12 0.11 0.04 -0.09 8 1 0.01 0.09 0.30 -0.01 0.34 -0.01 0.00 0.16 0.12 9 1 -0.33 0.20 0.02 -0.05 -0.23 0.14 -0.15 0.01 0.05 10 6 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.01 11 1 -0.04 -0.18 -0.14 0.36 0.03 0.16 -0.04 0.18 0.09 12 1 -0.25 -0.09 0.16 -0.08 0.24 -0.11 0.25 0.04 -0.12 13 1 0.00 0.18 0.15 -0.01 -0.17 0.32 -0.01 -0.12 -0.21 14 6 0.02 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.01 15 1 -0.27 0.28 0.05 0.07 -0.06 0.00 -0.24 -0.10 -0.14 16 1 0.01 -0.07 -0.27 0.00 0.00 0.07 0.00 0.38 -0.16 17 1 -0.17 -0.06 0.31 0.03 0.01 -0.06 0.32 0.11 0.04 34 35 36 A A A Frequencies -- 3240.1924 3240.1936 3240.1957 Red. masses -- 1.0306 1.0306 1.0306 Frc consts -- 6.3749 6.3749 6.3749 IR Inten -- 4.9918 4.9915 4.9919 Raman Activ -- 0.3573 0.3570 0.3575 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 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 0.01 0.00 0.00 0.04 0.00 0.00 3 1 0.00 0.00 -0.01 -0.04 -0.07 0.12 -0.15 -0.23 0.39 4 1 0.01 -0.03 0.00 -0.04 0.14 0.00 -0.15 0.45 0.00 5 1 0.01 0.01 0.02 -0.05 -0.08 -0.13 -0.14 -0.22 -0.39 6 6 -0.01 -0.02 0.03 0.01 0.01 -0.01 0.00 0.00 -0.01 7 1 -0.15 0.40 0.01 0.08 -0.23 -0.01 0.03 -0.08 0.00 8 1 0.44 -0.01 0.01 -0.23 0.00 -0.01 -0.07 0.00 0.00 9 1 -0.15 -0.21 -0.35 0.08 0.11 0.18 0.03 0.04 0.07 10 6 0.01 -0.03 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 11 1 0.13 0.17 -0.31 0.11 0.14 -0.27 0.03 0.04 -0.08 12 1 0.13 0.17 0.31 0.11 0.14 0.25 0.03 0.04 0.08 13 1 -0.38 -0.01 0.00 -0.31 -0.01 0.00 -0.08 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.01 0.01 0.02 15 1 0.01 0.01 -0.02 -0.14 -0.19 0.31 0.11 0.15 -0.25 16 1 -0.04 0.00 0.00 0.40 -0.01 -0.01 -0.29 0.00 0.01 17 1 0.02 -0.04 0.00 -0.14 0.37 -0.01 0.11 -0.29 0.01 37 38 39 A A A Frequencies -- 3252.5625 3344.3639 3344.3646 Red. masses -- 1.0332 1.1096 1.1096 Frc consts -- 6.4400 7.3119 7.3119 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 316.6584 0.0000 0.0001 Depolar (P) -- 0.0000 0.7484 0.7448 Depolar (U) -- 0.0000 0.8561 0.8537 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 0.00 0.00 0.00 0.03 0.05 0.00 0.04 -0.02 3 1 -0.09 -0.14 0.24 0.07 0.11 -0.18 -0.10 -0.15 0.27 4 1 -0.09 0.27 0.00 0.08 -0.25 0.01 0.11 -0.32 0.00 5 1 -0.09 -0.14 -0.24 -0.15 -0.23 -0.41 0.00 0.00 -0.01 6 6 -0.01 -0.01 0.02 -0.03 -0.01 -0.01 0.04 -0.04 -0.01 7 1 -0.10 0.27 0.00 0.01 -0.02 0.00 -0.16 0.45 0.01 8 1 0.29 0.00 0.00 0.23 0.00 0.00 -0.33 0.00 -0.01 9 1 -0.10 -0.14 -0.23 0.07 0.10 0.16 0.06 0.07 0.12 10 6 -0.01 0.02 0.00 -0.03 -0.01 -0.02 -0.04 -0.01 0.04 11 1 -0.10 -0.13 0.24 -0.01 -0.01 0.02 0.16 0.22 -0.39 12 1 -0.10 -0.13 -0.24 0.10 0.13 0.24 -0.05 -0.06 -0.11 13 1 0.29 0.01 0.00 0.27 0.01 0.00 0.34 0.01 0.01 14 6 -0.01 -0.01 -0.02 0.06 -0.01 -0.01 0.00 0.02 -0.01 15 1 -0.10 -0.14 0.23 -0.06 -0.10 0.16 -0.05 -0.07 0.12 16 1 0.29 0.00 0.00 -0.50 0.00 0.01 -0.01 0.00 0.00 17 1 -0.10 0.27 0.00 -0.09 0.27 -0.01 0.05 -0.13 0.00 40 41 42 A A A Frequencies -- 3344.3677 3345.7122 3345.7163 Red. masses -- 1.1096 1.1113 1.1113 Frc consts -- 7.3120 7.3291 7.3291 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 7.6632 7.6632 Depolar (P) -- 0.7340 0.7500 0.7500 Depolar (U) -- 0.8466 0.8571 0.8571 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 -0.03 0.02 0.00 -0.02 -0.04 0.00 -0.04 0.02 3 1 0.09 0.14 -0.24 -0.07 -0.11 0.17 0.11 0.16 -0.29 4 1 -0.08 0.23 0.00 -0.06 0.18 -0.01 -0.11 0.34 0.00 5 1 -0.02 -0.03 -0.04 0.13 0.19 0.33 0.00 0.00 0.02 6 6 -0.03 -0.03 -0.03 -0.02 0.04 0.01 0.04 0.02 0.02 7 1 -0.05 0.13 0.00 0.14 -0.38 -0.01 0.01 -0.01 0.00 8 1 0.29 -0.01 0.00 0.21 0.00 0.01 -0.34 0.01 -0.01 9 1 0.15 0.21 0.35 -0.07 -0.09 -0.15 -0.12 -0.18 -0.29 10 6 0.03 0.01 0.04 -0.02 -0.01 0.04 -0.04 -0.01 -0.02 11 1 0.05 0.06 -0.11 0.14 0.18 -0.33 0.00 0.00 -0.01 12 1 -0.13 -0.17 -0.31 -0.08 -0.10 -0.17 0.12 0.15 0.29 13 1 -0.24 -0.01 0.00 0.19 0.01 0.01 0.36 0.01 0.00 14 6 0.01 0.05 -0.03 0.05 -0.01 -0.01 0.00 0.04 -0.02 15 1 -0.15 -0.21 0.35 -0.06 -0.10 0.15 -0.13 -0.17 0.29 16 1 -0.05 0.01 0.00 -0.41 0.01 0.01 -0.01 0.01 0.00 17 1 0.13 -0.36 0.01 -0.07 0.20 -0.01 0.12 -0.32 0.01 43 44 45 A A A Frequencies -- 3352.9812 3352.9843 3352.9874 Red. masses -- 1.1098 1.1098 1.1098 Frc consts -- 7.3509 7.3509 7.3510 IR Inten -- 4.4766 4.4765 4.4764 Raman Activ -- 104.6546 104.6544 104.6541 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 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 -0.01 -0.01 0.00 -0.03 -0.05 0.00 0.05 -0.03 3 1 -0.02 -0.03 0.05 -0.07 -0.11 0.17 -0.14 -0.21 0.37 4 1 -0.04 0.10 0.00 -0.08 0.24 -0.01 0.13 -0.39 0.00 5 1 0.04 0.06 0.11 0.15 0.23 0.39 0.01 0.02 0.02 6 6 0.05 -0.02 0.01 -0.02 -0.04 -0.03 -0.01 0.03 0.01 7 1 -0.11 0.31 0.01 -0.09 0.24 0.00 0.09 -0.25 0.00 8 1 -0.44 0.00 -0.01 0.21 -0.01 0.00 0.12 0.00 0.01 9 1 -0.03 -0.05 -0.07 0.16 0.23 0.38 -0.04 -0.06 -0.09 10 6 0.05 0.02 -0.01 -0.02 -0.01 -0.05 0.02 0.01 -0.03 11 1 -0.10 -0.13 0.25 -0.08 -0.11 0.19 -0.11 -0.15 0.27 12 1 -0.03 -0.05 -0.09 0.16 0.21 0.38 0.05 0.07 0.12 13 1 -0.42 -0.01 0.00 0.22 0.01 -0.01 -0.15 0.00 0.00 14 6 0.06 -0.01 -0.02 0.00 0.00 0.00 0.00 0.05 -0.03 15 1 -0.07 -0.11 0.18 0.00 0.00 0.01 -0.16 -0.21 0.36 16 1 -0.50 0.00 0.01 -0.01 0.00 0.00 -0.03 0.01 0.00 17 1 -0.09 0.26 -0.01 -0.01 0.04 0.00 0.15 -0.39 0.01 ------------------- - 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 -- 383.95984 383.95989 383.95998 X -0.55287 0.82856 0.08848 Y -0.21827 -0.24647 0.94425 Z 0.80418 0.50273 0.31711 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22558 0.22558 0.22558 Rotational constants (GHZ): 4.70034 4.70034 4.70034 Zero-point vibrational energy 458931.0 (Joules/Mol) 109.68715 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 266.73 441.67 441.67 441.67 557.47 (Kelvin) 557.47 701.34 701.34 701.34 1135.55 1476.54 1476.54 1476.54 1684.11 1684.11 1684.11 1850.77 1850.77 2063.24 2063.24 2063.24 2270.05 2270.05 2270.05 2307.66 2307.66 2307.66 2326.42 2326.42 2365.69 2373.78 2373.78 2373.78 4661.91 4661.91 4661.91 4679.71 4811.79 4811.79 4811.79 4813.73 4813.73 4824.19 4824.19 4824.20 Zero-point correction= 0.174798 (Hartree/Particle) Thermal correction to Energy= 0.181111 Thermal correction to Enthalpy= 0.182055 Thermal correction to Gibbs Free Energy= 0.146104 Sum of electronic and zero-point Energies= -212.529423 Sum of electronic and thermal Energies= -212.523110 Sum of electronic and thermal Enthalpies= -212.522166 Sum of electronic and thermal Free Energies= -212.558117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.649 23.217 75.665 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.540 Vibrational 111.871 17.255 11.300 Vibration 1 0.631 1.860 2.273 Vibration 2 0.697 1.660 1.379 Vibration 3 0.697 1.660 1.379 Vibration 4 0.697 1.660 1.379 Vibration 5 0.756 1.497 1.010 Vibration 6 0.756 1.497 1.010 Vibration 7 0.843 1.278 0.690 Vibration 8 0.843 1.278 0.690 Vibration 9 0.843 1.278 0.690 Q Log10(Q) Ln(Q) Total Bot 0.626648D-67 -67.202976 -154.740571 Total V=0 0.157821D+14 13.198165 30.389897 Vib (Bot) 0.293490D-79 -79.532407 -183.130136 Vib (Bot) 1 0.108137D+01 0.033976 0.078232 Vib (Bot) 2 0.617066D+00 -0.209669 -0.482780 Vib (Bot) 3 0.617059D+00 -0.209673 -0.482790 Vib (Bot) 4 0.617054D+00 -0.209677 -0.482799 Vib (Bot) 5 0.464189D+00 -0.333305 -0.767462 Vib (Bot) 6 0.464189D+00 -0.333305 -0.767464 Vib (Bot) 7 0.340901D+00 -0.467372 -1.076164 Vib (Bot) 8 0.340900D+00 -0.467373 -1.076165 Vib (Bot) 9 0.340900D+00 -0.467373 -1.076167 Vib (V=0) 0.739152D+01 0.868734 2.000333 Vib (V=0) 1 0.169137D+01 0.228239 0.525540 Vib (V=0) 2 0.129421D+01 0.112005 0.257901 Vib (V=0) 3 0.129421D+01 0.112003 0.257897 Vib (V=0) 4 0.129420D+01 0.112002 0.257894 Vib (V=0) 5 0.118225D+01 0.072711 0.167424 Vib (V=0) 6 0.118225D+01 0.072711 0.167423 Vib (V=0) 7 0.110516D+01 0.043423 0.099986 Vib (V=0) 8 0.110516D+01 0.043423 0.099986 Vib (V=0) 9 0.110516D+01 0.043423 0.099986 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.851678D+05 4.930275 11.352378 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000087 0.000000336 0.000000223 2 6 0.000542378 -0.000000390 -0.000000894 3 1 -0.000189702 -0.000161664 0.000280334 4 1 -0.000189697 0.000323527 -0.000000132 5 1 -0.000189493 -0.000161521 -0.000279438 6 6 -0.000180414 -0.000254327 0.000443476 7 1 -0.000088783 0.000357942 -0.000061532 8 1 0.000367470 0.000035358 -0.000061531 9 1 -0.000089528 -0.000126341 -0.000341871 10 6 -0.000180249 0.000510720 -0.000000799 11 1 -0.000089454 -0.000232604 0.000280044 12 1 -0.000088934 -0.000232441 -0.000279631 13 1 0.000367505 -0.000070912 0.000000082 14 6 -0.000180086 -0.000256402 -0.000442390 15 1 -0.000089017 -0.000125962 0.000341201 16 1 0.000367521 0.000035518 0.000061370 17 1 -0.000089604 0.000359163 0.000061489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542378 RMS 0.000236780 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 0.00383 0.00383 0.00383 0.01239 Eigenvalues --- 0.01239 0.01979 0.01979 0.01979 0.06092 Eigenvalues --- 0.07461 0.07461 0.07461 0.07960 0.07960 Eigenvalues --- 0.07960 0.09155 0.09155 0.12617 0.12617 Eigenvalues --- 0.12617 0.13004 0.13004 0.13004 0.15362 Eigenvalues --- 0.15362 0.22576 0.22576 0.22576 0.27363 Eigenvalues --- 0.47543 0.47543 0.47544 0.70597 0.79079 Eigenvalues --- 0.79079 0.79080 0.86469 0.86469 0.86469 Eigenvalues --- 1.03440 1.03440 1.03440 1.05143 1.05143 Angle between quadratic step and forces= 45.49 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.09987 0.00000 0.00000 0.00000 0.00000 -0.09987 Y1 -0.42319 0.00000 0.00000 0.00000 0.00000 -0.42318 Z1 1.47978 0.00000 0.00000 0.00000 0.00000 1.47978 X2 -2.92673 0.00054 0.00000 0.00015 0.00015 -2.92658 Y2 -0.42318 0.00000 0.00000 0.00000 0.00000 -0.42318 Z2 1.47977 0.00000 0.00000 0.00000 0.00000 1.47977 X3 -3.59090 -0.00019 0.00000 -0.00106 -0.00106 -3.59197 Y3 -1.38768 -0.00016 0.00000 -0.00019 -0.00019 -1.38787 Z3 3.14963 0.00028 0.00000 0.00058 0.00058 3.15020 X4 -3.59090 -0.00019 0.00000 -0.00106 -0.00106 -3.59196 Y4 1.50521 0.00032 0.00000 0.00059 0.00059 1.50580 Z4 1.48012 0.00000 0.00000 -0.00013 -0.00013 1.47999 X5 -3.59090 -0.00019 0.00000 -0.00106 -0.00106 -3.59196 Y5 -1.38707 -0.00016 0.00000 -0.00041 -0.00041 -1.38748 Z5 -0.19044 -0.00028 0.00000 -0.00045 -0.00045 -0.19089 X6 0.84242 -0.00018 0.00000 -0.00005 -0.00005 0.84237 Y6 0.90969 -0.00025 0.00000 -0.00007 -0.00007 0.90963 Z6 -0.82818 0.00044 0.00000 0.00012 0.00012 -0.82806 X7 0.15469 -0.00009 0.00000 0.00016 0.00016 0.15485 Y7 2.82975 0.00036 0.00000 0.00103 0.00103 2.83078 Z7 -0.81360 -0.00006 0.00000 -0.00064 -0.00064 -0.81425 X8 2.88192 0.00037 0.00000 0.00091 0.00091 2.88283 Y8 0.90146 0.00004 0.00000 0.00031 0.00031 0.90178 Z8 -0.81374 -0.00006 0.00000 -0.00075 -0.00075 -0.81449 X9 0.15484 -0.00009 0.00000 -0.00001 -0.00001 0.15483 Y9 -0.06266 -0.00013 0.00000 0.00017 0.00017 -0.06249 Z9 -2.48395 -0.00034 0.00000 -0.00121 -0.00121 -2.48516 X10 0.84242 -0.00018 0.00000 -0.00005 -0.00005 0.84237 Y10 -3.08837 0.00051 0.00000 0.00014 0.00014 -3.08824 Z10 1.47945 0.00000 0.00000 0.00000 0.00000 1.47945 X11 0.15482 -0.00009 0.00000 -0.00001 -0.00001 0.15482 Y11 -4.03614 -0.00023 0.00000 -0.00113 -0.00113 -4.03727 Z11 3.14941 0.00028 0.00000 0.00046 0.00046 3.14987 X12 0.15468 -0.00009 0.00000 0.00016 0.00016 0.15484 Y12 -4.03578 -0.00023 0.00000 -0.00107 -0.00107 -4.03685 Z12 -0.19066 -0.00028 0.00000 -0.00057 -0.00057 -0.19122 X13 2.88191 0.00037 0.00000 0.00091 0.00091 2.88282 Y13 -3.07176 -0.00007 0.00000 -0.00081 -0.00081 -3.07257 Z13 1.47937 0.00000 0.00000 0.00010 0.00010 1.47947 X14 0.84241 -0.00018 0.00000 -0.00005 -0.00005 0.84236 Y14 0.90913 -0.00026 0.00000 -0.00007 -0.00007 0.90906 Z14 3.78806 -0.00044 0.00000 -0.00012 -0.00012 3.78795 X15 0.15467 -0.00009 0.00000 0.00016 0.00016 0.15483 Y15 -0.06353 -0.00013 0.00000 0.00005 0.00005 -0.06348 Z15 5.44359 0.00034 0.00000 0.00121 0.00121 5.44480 X16 2.88191 0.00037 0.00000 0.00091 0.00091 2.88282 Y16 0.90074 0.00004 0.00000 0.00049 0.00049 0.90123 Z16 3.77373 0.00006 0.00000 0.00065 0.00065 3.77437 X17 0.15483 -0.00009 0.00000 -0.00001 -0.00001 0.15482 Y17 2.82924 0.00036 0.00000 0.00096 0.00096 2.83020 Z17 3.77387 0.00006 0.00000 0.00075 0.00075 3.77462 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 5 minutes 25.1 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 10:38:13 2013.