Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63817/Gau-6539.inp -scrdir=/home/scan-user-1/run/63817/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6540. 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 18-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2708750.cx1b/rwf ------------------------------------------------ # freq b3lyp/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=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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; ------------------------- N(ch3)4+frequencyanalysis ------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.70232 0.82094 -0.61544 H -0.78041 -1.75566 0.12562 H 0.11319 0.73844 -1.33416 H -0.95802 1.86932 -0.46047 C 0.95076 0.97541 1.20673 H 1.75006 0.89576 0.46975 H 1.26748 0.53418 2.15199 H -1.63164 1.38518 1.84097 C 0.09765 -1.22509 0.49458 H 0.90724 -1.29155 -0.2325 H -1.57354 0.27295 -0.97431 H 0.41613 -1.64867 1.44731 C -1.38071 0.33348 1.70329 H -1.05096 -0.09913 2.64801 H -2.24586 -0.21067 1.32434 H 0.68069 2.02101 1.35424 N -0.25852 0.22662 0.69847 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 6 0 -0.702316 0.820936 -0.615437 2 1 0 -0.780413 -1.755659 0.125621 3 1 0 0.113191 0.738440 -1.334158 4 1 0 -0.958021 1.869318 -0.460470 5 6 0 0.950759 0.975411 1.206728 6 1 0 1.750059 0.895759 0.469753 7 1 0 1.267477 0.534175 2.151991 8 1 0 -1.631637 1.385176 1.840971 9 6 0 0.097654 -1.225088 0.494578 10 1 0 0.907244 -1.291553 -0.232498 11 1 0 -1.573542 0.272946 -0.974313 12 1 0 0.416131 -1.648671 1.447309 13 6 0 -1.380707 0.333475 1.703289 14 1 0 -1.050961 -0.099133 2.648007 15 1 0 -2.245862 -0.210668 1.324339 16 1 0 0.680694 2.021006 1.354243 17 7 0 -0.258515 0.226621 0.698466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.682183 0.000000 3 H 1.090145 3.024899 0.000000 4 H 1.090186 3.676344 1.785976 0.000000 5 C 2.465118 3.409471 2.685848 2.687389 0.000000 6 H 2.682793 3.681268 2.440939 3.024373 1.090118 7 H 3.408955 3.680132 3.677953 3.682445 1.090193 8 H 2.686251 3.678567 3.680236 2.446382 2.690528 9 C 2.461361 1.090246 2.683274 3.406158 2.465186 10 H 2.683270 1.786569 2.442344 3.677267 2.685589 11 H 1.090009 2.440112 1.786405 1.786422 3.409178 12 H 3.406582 1.786064 3.677857 4.231331 2.688775 13 C 2.464614 2.685865 3.409078 2.686881 2.468682 14 H 3.408540 3.029803 4.232543 3.680498 2.690504 15 H 2.685046 2.443658 3.678796 3.028270 3.411598 16 H 2.689335 4.231731 3.032249 2.449812 1.089938 17 N 1.508811 2.128371 2.128775 2.128590 1.510417 6 7 8 9 10 6 H 0.000000 7 H 1.787052 0.000000 8 H 3.681798 3.037400 0.000000 9 C 2.688689 2.685239 3.408328 0.000000 10 H 2.447004 3.024705 4.232029 1.090180 0.000000 11 H 3.676894 4.232423 3.027582 2.682283 3.025268 12 H 3.034651 2.446668 3.681379 1.090205 1.786191 13 C 3.411667 2.693417 1.089953 2.464884 3.409209 14 H 3.685148 2.454030 1.786523 2.687815 3.681541 15 H 4.233424 3.685560 1.786309 2.685073 3.678876 16 H 1.786629 1.786444 2.447051 3.408238 3.679962 17 N 2.129419 2.129783 2.129092 1.508604 2.128507 11 12 13 14 15 11 H 0.000000 12 H 3.676366 0.000000 13 C 2.685219 2.687574 0.000000 14 H 3.678687 2.448490 1.090126 0.000000 15 H 2.443296 3.028066 1.090040 1.786708 0.000000 16 H 3.682318 3.680378 2.686814 3.027779 3.680488 17 N 2.128293 2.128998 1.510100 2.129506 2.128964 16 17 16 H 0.000000 17 N 2.128843 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6230705 4.6169757 4.6115817 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 213.0873410642 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= 402 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= 402 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. 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 ints in memory in canonical form, NReq=43613902. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181274225 A.U. after 12 cycles Convg = 0.4216D-08 -V/T = 2.0102 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 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 ints in memory in canonical form, NReq=42965674. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.80D+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= 7.44D-01 1.91D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.64D-03 9.31D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.54D-06 2.85D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.24D-09 5.85D-06. 9 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.43D-13 1.25D-07. 2 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.27D-16 2.71D-09. Inverted reduced A of dimension 266 with in-core refinement. Isotropic polarizability for W= 0.000000 47.61 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 -- -14.64879 -10.41446 -10.41441 -10.41423 -10.41421 Alpha occ. eigenvalues -- -1.19642 -0.92568 -0.92555 -0.92543 -0.80747 Alpha occ. eigenvalues -- -0.69906 -0.69896 -0.69885 -0.62250 -0.62246 Alpha occ. eigenvalues -- -0.58055 -0.58037 -0.58022 -0.57940 -0.57933 Alpha occ. eigenvalues -- -0.57922 Alpha virt. eigenvalues -- -0.13302 -0.06872 -0.06693 -0.06655 -0.06629 Alpha virt. eigenvalues -- -0.02635 -0.02630 -0.02627 -0.01162 -0.01159 Alpha virt. eigenvalues -- -0.00445 -0.00423 -0.00407 0.03881 0.03889 Alpha virt. eigenvalues -- 0.03896 0.29150 0.29158 0.29176 0.29678 Alpha virt. eigenvalues -- 0.29683 0.37129 0.44839 0.44841 0.44853 Alpha virt. eigenvalues -- 0.54808 0.54827 0.54840 0.62439 0.62482 Alpha virt. eigenvalues -- 0.62519 0.67830 0.67854 0.67867 0.67976 Alpha virt. eigenvalues -- 0.72994 0.73074 0.73127 0.73169 0.73828 Alpha virt. eigenvalues -- 0.73830 0.77913 0.77917 0.77931 1.03588 Alpha virt. eigenvalues -- 1.03593 1.27362 1.27489 1.27611 1.30255 Alpha virt. eigenvalues -- 1.30285 1.30323 1.58817 1.61860 1.61872 Alpha virt. eigenvalues -- 1.61889 1.63900 1.63907 1.69238 1.69262 Alpha virt. eigenvalues -- 1.69322 1.82219 1.82235 1.82235 1.83662 Alpha virt. eigenvalues -- 1.86792 1.86865 1.86930 1.90598 1.91308 Alpha virt. eigenvalues -- 1.91320 1.91353 1.92367 1.92370 2.10449 Alpha virt. eigenvalues -- 2.10503 2.10556 2.21804 2.21829 2.21841 Alpha virt. eigenvalues -- 2.40718 2.40733 2.44129 2.44141 2.44159 Alpha virt. eigenvalues -- 2.47231 2.47785 2.47858 2.47913 2.66406 Alpha virt. eigenvalues -- 2.66416 2.66434 2.71267 2.71277 2.75248 Alpha virt. eigenvalues -- 2.75278 2.75318 2.95998 3.03747 3.03782 Alpha virt. eigenvalues -- 3.03794 3.20528 3.20532 3.20543 3.23313 Alpha virt. eigenvalues -- 3.23338 3.23357 3.32458 3.32459 3.96315 Alpha virt. eigenvalues -- 4.31124 4.33163 4.33175 4.33188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928982 -0.003036 0.390162 0.390099 -0.045873 -0.002997 2 H -0.003036 0.500084 -0.000394 0.000012 0.003864 0.000008 3 H 0.390162 -0.000394 0.499998 -0.023072 -0.003029 0.003179 4 H 0.390099 0.000012 -0.023072 0.500093 -0.002959 -0.000395 5 C -0.045873 0.003864 -0.003029 -0.002959 4.928244 0.390144 6 H -0.002997 0.000008 0.003179 -0.000395 0.390144 0.499674 7 H 0.003855 0.000012 0.000012 0.000010 0.390075 -0.023004 8 H -0.002977 0.000011 0.000010 0.003154 -0.002984 0.000009 9 C -0.046288 0.390158 -0.003019 0.003891 -0.045904 -0.002986 10 H -0.003028 -0.023039 0.003166 0.000012 -0.002975 0.003144 11 H 0.390200 0.003181 -0.023040 -0.023029 0.003863 0.000014 12 H 0.003886 -0.023063 0.000012 -0.000194 -0.003007 -0.000381 13 C -0.045943 -0.003012 0.003863 -0.002998 -0.045518 0.003831 14 H 0.003861 -0.000387 -0.000192 0.000010 -0.002917 0.000009 15 H -0.003002 0.003166 0.000011 -0.000389 0.003836 -0.000191 16 H -0.002970 -0.000193 -0.000384 0.003134 0.390085 -0.023033 17 N 0.240760 -0.028884 -0.028840 -0.028890 0.240574 -0.028784 7 8 9 10 11 12 1 C 0.003855 -0.002977 -0.046288 -0.003028 0.390200 0.003886 2 H 0.000012 0.000011 0.390158 -0.023039 0.003181 -0.023063 3 H 0.000012 0.000010 -0.003019 0.003166 -0.023040 0.000012 4 H 0.000010 0.003154 0.003891 0.000012 -0.023029 -0.000194 5 C 0.390075 -0.002984 -0.045904 -0.002975 0.003863 -0.003007 6 H -0.023004 0.000009 -0.002986 0.003144 0.000014 -0.000381 7 H 0.499667 -0.000378 -0.002971 -0.000395 -0.000192 0.003156 8 H -0.000378 0.499789 0.003861 -0.000192 -0.000391 0.000010 9 C -0.002971 0.003861 4.929106 0.390173 -0.003035 0.390094 10 H -0.000395 -0.000192 0.390173 0.500004 -0.000393 -0.023050 11 H -0.000192 -0.000391 -0.003035 -0.000393 0.499983 0.000012 12 H 0.003156 0.000010 0.390094 -0.023050 0.000012 0.500012 13 C -0.002934 0.390104 -0.045929 0.003865 -0.002998 -0.002978 14 H 0.003115 -0.023016 -0.002971 0.000009 0.000011 0.003144 15 H 0.000006 -0.023053 -0.002992 0.000011 0.003166 -0.000390 16 H -0.023032 0.003158 0.003863 0.000011 0.000007 0.000010 17 N -0.028782 -0.028809 0.240771 -0.028877 -0.028890 -0.028843 13 14 15 16 17 1 C -0.045943 0.003861 -0.003002 -0.002970 0.240760 2 H -0.003012 -0.000387 0.003166 -0.000193 -0.028884 3 H 0.003863 -0.000192 0.000011 -0.000384 -0.028840 4 H -0.002998 0.000010 -0.000389 0.003134 -0.028890 5 C -0.045518 -0.002917 0.003836 0.390085 0.240574 6 H 0.003831 0.000009 -0.000191 -0.023033 -0.028784 7 H -0.002934 0.003115 0.000006 -0.023032 -0.028782 8 H 0.390104 -0.023016 -0.023053 0.003158 -0.028809 9 C -0.045929 -0.002971 -0.002992 0.003863 0.240771 10 H 0.003865 0.000009 0.000011 0.000011 -0.028877 11 H -0.002998 0.000011 0.003166 0.000007 -0.028890 12 H -0.002978 0.003144 -0.000390 0.000010 -0.028843 13 C 4.928236 0.390089 0.390161 -0.002956 0.240636 14 H 0.390089 0.499710 -0.023024 -0.000390 -0.028805 15 H 0.390161 -0.023024 0.499771 0.000011 -0.028809 16 H -0.002956 -0.000390 0.000011 0.499840 -0.028843 17 N 0.240636 -0.028805 -0.028809 -0.028843 6.780380 Mulliken atomic charges: 1 1 C -0.195689 2 H 0.181511 3 H 0.181558 4 H 0.181510 5 C -0.195518 6 H 0.181761 7 H 0.181781 8 H 0.181694 9 C -0.195822 10 H 0.181554 11 H 0.181530 12 H 0.181570 13 C -0.195518 14 H 0.181746 15 H 0.181711 16 H 0.181683 17 N -0.397064 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.348910 5 C 0.349707 9 C 0.348814 13 C 0.349633 17 N -0.397064 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.190486 2 H 0.049850 3 H 0.049884 4 H 0.049844 5 C 0.191036 6 H 0.050094 7 H 0.050098 8 H 0.049987 9 C 0.190561 10 H 0.049930 11 H 0.049937 12 H 0.049850 13 C 0.190994 14 H 0.050091 15 H 0.050049 16 H 0.049952 17 N -0.362644 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340151 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.341181 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.340190 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.341121 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 N -0.362644 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 537.7711 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2418 Y= 1.0885 Z= 3.3527 Tot= 3.7373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4997 YY= -25.6031 ZZ= -23.5005 XY= -0.2707 XZ= -0.8733 YZ= 0.7644 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6319 YY= -0.7353 ZZ= 1.3673 XY= -0.2707 XZ= -0.8733 YZ= 0.7644 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.0759 YYY= -18.3820 ZZZ= -52.8292 XYY= 7.0978 XXY= -5.3272 XXZ= -17.1184 XZZ= 5.4896 YZZ= -4.8355 YYZ= -18.0588 XYZ= 0.0944 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -185.8106 YYYY= -178.9740 ZZZZ= -249.1052 XXXY= 8.4777 XXXZ= 11.8340 YYYX= 2.1455 YYYZ= -10.7013 ZZZX= 12.5628 ZZZY= -15.6999 XXYY= -61.7831 XXZZ= -68.1921 YYZZ= -73.7884 XXYZ= -1.3521 YYXZ= 6.7543 ZZXY= -0.0100 N-N= 2.130873410642D+02 E-N=-9.116357925167D+02 KE= 2.120125416632D+02 Exact polarizability: 47.628 0.010 47.600 -0.005 0.001 47.611 Approx polarizability: 63.559 0.017 63.511 -0.008 0.002 63.532 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 --- -18.8378 -0.0008 -0.0007 -0.0002 10.4537 20.3490 Low frequencies --- 185.1210 285.9220 288.6156 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 -- 185.0972 285.9180 288.5776 Red. masses -- 1.0079 1.0332 1.0335 Frc consts -- 0.0203 0.0498 0.0507 IR Inten -- 0.0001 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 2 1 0.07 0.05 -0.25 0.02 -0.01 0.02 0.03 -0.01 0.00 3 1 -0.10 -0.27 -0.09 -0.17 -0.41 -0.13 -0.04 -0.13 -0.04 4 1 0.28 0.08 -0.06 0.43 0.12 -0.08 0.09 0.00 -0.05 5 6 0.00 0.00 0.00 -0.02 0.02 0.01 -0.01 0.02 -0.01 6 1 -0.09 0.24 -0.13 0.09 -0.23 0.15 -0.12 0.30 -0.15 7 1 0.17 -0.18 -0.14 -0.20 0.22 0.17 0.20 -0.18 -0.17 8 1 -0.20 -0.02 -0.22 0.07 -0.02 0.11 0.30 0.04 0.32 9 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 0.00 0.03 10 1 0.18 0.02 0.20 -0.01 0.03 -0.05 0.04 0.00 0.05 11 1 -0.18 0.19 0.15 -0.29 0.30 0.23 -0.06 0.03 0.05 12 1 -0.25 -0.07 0.05 0.08 0.01 -0.03 -0.01 0.01 0.04 13 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.01 -0.01 14 1 0.10 0.26 0.09 -0.04 -0.15 -0.04 -0.17 -0.39 -0.13 15 1 0.10 -0.25 0.13 -0.03 0.07 -0.06 -0.15 0.39 -0.21 16 1 -0.08 -0.06 0.27 0.05 0.08 -0.29 -0.11 -0.05 0.30 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 293.0223 359.4672 361.1966 Red. masses -- 1.0335 2.3376 2.3443 Frc consts -- 0.0523 0.1780 0.1802 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.07 0.15 0.05 0.15 -0.04 -0.07 2 1 -0.14 -0.10 0.47 -0.08 -0.05 0.25 -0.26 0.13 -0.06 3 1 0.00 -0.11 -0.03 0.09 0.20 0.07 0.26 -0.12 0.06 4 1 0.14 0.04 -0.04 0.15 0.15 0.19 0.18 -0.02 -0.17 5 6 -0.01 -0.01 0.03 0.04 0.04 -0.16 -0.10 0.15 0.01 6 1 -0.06 0.16 -0.05 -0.07 -0.01 -0.28 -0.06 0.27 0.03 7 1 0.09 -0.14 -0.07 0.20 0.13 -0.17 -0.05 0.23 0.03 8 1 -0.11 0.00 -0.13 -0.19 -0.20 0.05 0.09 -0.09 0.22 9 6 0.00 0.00 0.00 -0.05 -0.03 0.16 -0.16 -0.03 -0.06 10 1 -0.34 -0.02 -0.38 -0.05 -0.20 0.18 -0.20 -0.12 -0.10 11 1 -0.04 0.08 0.03 0.04 0.28 -0.07 0.19 -0.03 -0.18 12 1 0.48 0.13 -0.10 -0.08 0.10 0.23 -0.20 -0.14 -0.09 13 6 -0.02 0.00 -0.02 -0.06 -0.16 -0.05 0.10 -0.07 0.12 14 1 0.01 0.13 0.03 -0.08 -0.23 -0.07 0.27 -0.11 0.05 15 1 0.03 -0.11 0.03 0.03 -0.22 -0.16 0.07 -0.09 0.23 16 1 -0.06 -0.05 0.22 0.05 0.05 -0.22 -0.28 0.10 -0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 454.3857 454.7377 456.2361 Red. masses -- 2.3592 2.3625 2.3647 Frc consts -- 0.2870 0.2878 0.2900 IR Inten -- 0.2458 0.2464 0.2514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.13 -0.09 0.09 0.06 0.10 -0.07 -0.02 0.13 2 1 0.05 -0.18 0.21 0.19 -0.21 -0.12 -0.21 0.08 -0.01 3 1 -0.12 0.23 -0.16 0.15 0.13 0.16 -0.22 0.10 -0.05 4 1 -0.04 0.11 0.11 0.19 0.06 0.26 -0.13 -0.05 0.26 5 6 -0.11 -0.04 0.08 -0.13 0.00 -0.10 0.04 0.14 0.05 6 1 0.05 0.07 0.24 -0.17 0.06 -0.15 0.09 0.28 0.10 7 1 -0.29 -0.12 0.10 0.02 0.16 -0.08 0.05 0.25 0.10 8 1 0.23 0.02 0.01 0.17 0.20 -0.13 0.06 0.05 -0.27 9 6 0.03 -0.08 0.11 0.11 -0.12 -0.06 -0.08 -0.13 -0.03 10 1 0.08 -0.24 0.18 0.13 0.08 -0.06 -0.13 -0.27 -0.08 11 1 -0.12 0.20 -0.09 0.06 0.23 -0.10 -0.12 -0.04 0.27 12 1 -0.03 0.17 0.24 0.18 -0.14 -0.09 -0.14 -0.22 -0.06 13 6 0.16 0.01 -0.02 -0.04 0.13 0.05 0.04 0.03 -0.16 14 1 0.32 0.03 -0.07 -0.09 0.24 0.12 -0.17 0.08 -0.06 15 1 0.07 0.03 0.17 -0.15 0.23 0.15 0.07 0.06 -0.28 16 1 -0.19 -0.07 0.15 -0.26 -0.02 -0.19 -0.19 0.09 -0.01 17 7 0.00 -0.03 -0.14 -0.05 -0.13 0.03 0.14 -0.05 0.01 10 11 12 A A A Frequencies -- 735.6366 938.2371 939.6056 Red. masses -- 4.0034 2.6907 2.6872 Frc consts -- 1.2765 1.3955 1.3978 IR Inten -- 0.0021 21.8989 21.7559 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 0.23 -0.06 -0.01 0.00 0.05 -0.10 0.10 2 1 -0.05 0.24 0.04 0.16 -0.30 -0.09 0.04 -0.08 0.08 3 1 0.07 -0.10 0.22 0.18 -0.09 0.29 -0.03 0.11 -0.01 4 1 0.07 -0.10 0.21 0.12 0.03 -0.02 0.12 -0.13 0.39 5 6 -0.21 -0.13 -0.09 0.14 0.10 0.10 0.14 0.06 0.00 6 1 -0.20 -0.12 -0.08 -0.06 -0.07 -0.09 0.32 0.22 0.18 7 1 -0.19 -0.12 -0.09 0.25 0.10 0.06 -0.12 -0.02 0.05 8 1 0.18 -0.03 -0.16 0.24 -0.01 -0.14 0.11 0.05 0.01 9 6 -0.06 0.25 0.03 -0.06 -0.01 0.02 -0.04 0.14 -0.03 10 1 -0.07 0.23 0.04 0.00 0.38 0.05 0.04 -0.08 0.08 11 1 0.08 -0.09 0.22 -0.03 0.15 -0.35 -0.04 0.12 -0.03 12 1 -0.06 0.23 0.02 0.11 0.02 -0.03 -0.09 0.41 0.10 13 6 0.19 -0.02 -0.17 0.13 -0.04 -0.15 -0.13 -0.02 0.06 14 1 0.18 -0.01 -0.17 0.19 0.04 -0.14 0.12 0.05 0.00 15 1 0.19 -0.01 -0.16 -0.04 0.05 0.11 -0.29 0.05 0.31 16 1 -0.19 -0.13 -0.08 0.20 0.13 0.02 -0.11 -0.02 0.06 17 7 0.00 0.00 0.00 -0.22 -0.07 0.06 -0.01 -0.11 -0.21 13 14 15 A A A Frequencies -- 941.3464 1075.3981 1076.6045 Red. masses -- 2.6745 1.1937 1.1940 Frc consts -- 1.3963 0.8134 0.8154 IR Inten -- 21.5680 0.0043 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.18 0.04 0.06 0.01 -0.01 -0.02 -0.01 2 1 -0.05 0.27 -0.01 0.01 -0.13 0.10 -0.18 0.39 0.09 3 1 -0.06 0.16 -0.21 -0.11 -0.10 -0.14 0.03 0.04 0.04 4 1 0.01 0.01 0.13 -0.20 0.04 -0.25 0.07 -0.02 0.10 5 6 0.01 -0.06 0.02 -0.01 -0.03 0.07 -0.05 0.06 0.02 6 1 -0.03 0.11 -0.05 -0.26 -0.06 -0.20 -0.17 -0.27 -0.08 7 1 0.24 0.25 0.10 0.36 0.22 0.06 -0.01 -0.19 -0.11 8 1 0.21 0.04 -0.28 0.20 0.02 -0.05 0.28 0.03 -0.18 9 6 -0.04 0.19 0.06 -0.01 0.01 -0.05 0.08 0.02 0.00 10 1 -0.10 0.21 -0.01 0.09 -0.18 0.07 -0.05 -0.33 -0.10 11 1 -0.11 0.13 -0.16 0.10 -0.23 0.34 -0.04 0.09 -0.11 12 1 0.00 -0.09 -0.07 -0.07 0.28 0.09 -0.15 -0.15 0.00 13 6 0.01 -0.05 0.04 -0.03 -0.03 -0.03 -0.02 -0.06 -0.01 14 1 -0.29 0.11 0.22 0.14 0.09 -0.03 0.02 0.13 0.06 15 1 -0.04 0.10 -0.06 -0.20 0.06 0.22 -0.21 0.12 0.18 16 1 -0.32 -0.12 -0.18 -0.05 -0.01 -0.20 0.40 0.16 0.11 17 7 0.09 -0.19 0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1077.3166 1182.6042 1184.0835 Red. masses -- 1.1939 1.3064 1.3053 Frc consts -- 0.8164 1.0764 1.0783 IR Inten -- 0.0015 0.0003 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.04 0.04 0.07 0.02 -0.07 0.03 0.04 2 1 -0.01 -0.09 0.12 0.06 -0.01 -0.15 -0.12 0.35 0.02 3 1 0.17 -0.23 0.33 -0.07 -0.12 -0.09 0.14 -0.17 0.30 4 1 0.03 0.11 -0.33 -0.17 0.06 -0.25 0.06 0.10 -0.23 5 6 0.01 0.00 -0.03 0.02 0.03 -0.08 0.05 -0.07 -0.01 6 1 0.13 0.08 0.09 0.24 0.07 0.16 0.12 0.22 0.04 7 1 -0.13 -0.03 0.00 -0.30 -0.15 -0.05 0.03 0.17 0.11 8 1 0.10 0.01 -0.29 0.30 0.02 -0.18 0.00 0.00 0.20 9 6 0.00 0.01 -0.06 -0.03 -0.02 0.07 0.07 0.01 0.03 10 1 0.09 -0.25 0.06 -0.09 0.33 -0.02 -0.07 -0.15 -0.12 11 1 0.09 -0.06 -0.18 0.11 -0.20 0.27 0.06 -0.03 -0.20 12 1 -0.11 0.30 0.11 0.15 -0.26 -0.09 -0.08 -0.25 -0.03 13 6 0.04 -0.04 0.05 -0.02 -0.08 -0.02 -0.05 0.03 -0.06 14 1 -0.36 0.08 0.25 0.02 0.15 0.07 0.30 -0.02 -0.21 15 1 0.06 0.11 -0.21 -0.23 0.12 0.17 -0.11 -0.07 0.22 16 1 -0.07 -0.03 0.04 0.00 -0.01 0.16 -0.31 -0.15 -0.10 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1305.2729 1305.4715 1306.3549 Red. masses -- 2.0720 2.0734 2.0688 Frc consts -- 2.0799 2.0819 2.0802 IR Inten -- 1.1237 1.0920 1.0770 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.06 -0.01 0.10 0.03 0.08 0.01 0.04 2 1 -0.12 0.09 0.27 0.03 0.02 0.00 -0.08 0.35 -0.06 3 1 -0.10 0.05 -0.26 -0.02 -0.30 0.07 -0.13 -0.02 -0.19 4 1 -0.19 -0.08 0.14 -0.12 0.12 -0.31 -0.18 -0.04 -0.05 5 6 0.05 0.02 -0.09 -0.03 0.10 0.02 0.06 -0.02 0.06 6 1 0.27 0.07 0.15 -0.08 -0.29 0.00 -0.10 0.09 -0.13 7 1 -0.33 -0.06 0.01 0.01 -0.24 -0.15 0.11 0.11 0.10 8 1 -0.10 -0.03 0.14 -0.28 0.01 0.20 -0.17 -0.02 -0.23 9 6 0.07 0.03 -0.08 -0.01 0.07 0.02 0.08 0.00 0.07 10 1 0.10 -0.37 -0.01 -0.04 -0.05 -0.01 -0.18 -0.06 -0.22 11 1 -0.05 -0.01 0.29 0.19 -0.25 0.07 0.03 -0.03 0.19 12 1 -0.26 0.16 0.09 -0.01 -0.08 -0.04 -0.11 -0.32 -0.02 13 6 0.04 0.03 -0.06 -0.01 0.10 0.02 0.08 0.00 0.07 14 1 0.01 -0.05 -0.08 0.03 -0.25 -0.16 -0.31 -0.07 0.17 15 1 0.04 -0.07 0.07 0.23 -0.21 -0.07 0.16 0.11 -0.28 16 1 -0.13 -0.07 0.23 0.26 0.16 0.09 -0.14 -0.04 -0.17 17 7 -0.14 -0.06 0.17 0.03 -0.22 -0.05 -0.17 0.01 -0.14 22 23 24 A A A Frequencies -- 1452.6285 1454.3089 1455.2573 Red. masses -- 1.1446 1.1444 1.1443 Frc consts -- 1.4230 1.4260 1.4278 IR Inten -- 5.2838 5.3925 5.5304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 0.02 -0.02 0.05 0.02 -0.02 0.05 2 1 -0.10 0.15 0.00 0.04 -0.07 0.02 -0.25 0.37 0.01 3 1 0.10 -0.10 0.11 -0.20 0.15 -0.23 -0.19 0.12 -0.21 4 1 0.02 -0.01 0.18 -0.09 0.01 -0.31 -0.09 0.02 -0.32 5 6 -0.07 -0.04 -0.03 0.00 0.00 -0.01 0.00 0.01 0.00 6 1 0.29 0.26 0.31 0.04 0.02 0.04 0.01 -0.02 0.01 7 1 0.37 0.33 0.01 0.01 0.04 0.01 0.01 -0.02 -0.02 8 1 0.06 0.03 -0.09 0.32 0.14 -0.30 -0.10 -0.04 0.11 9 6 0.01 -0.03 0.00 0.00 0.02 0.00 0.02 -0.08 -0.01 10 1 -0.02 0.16 -0.05 0.01 -0.11 0.02 0.02 0.45 -0.05 11 1 0.01 -0.12 0.16 -0.02 0.21 -0.24 0.01 0.19 -0.26 12 1 -0.06 0.13 0.09 0.01 -0.07 -0.04 -0.07 0.40 0.22 13 6 -0.01 0.00 0.02 -0.06 0.01 0.05 0.02 0.00 -0.02 14 1 0.09 -0.04 -0.04 0.41 -0.11 -0.18 -0.12 0.02 0.04 15 1 0.07 -0.03 -0.11 0.22 -0.13 -0.37 -0.06 0.01 0.13 16 1 0.46 0.08 0.16 0.03 0.00 0.04 0.01 0.01 0.00 17 7 -0.03 -0.02 -0.02 -0.02 0.00 0.03 0.02 -0.03 0.01 25 26 27 A A A Frequencies -- 1486.0302 1486.8379 1487.8224 Red. masses -- 1.0441 1.0440 1.0439 Frc consts -- 1.3584 1.3598 1.3614 IR Inten -- 0.0367 0.0166 0.0225 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.01 0.02 0.01 -0.01 0.02 0.02 2 1 0.02 -0.05 0.05 -0.15 0.17 0.05 -0.10 -0.11 0.40 3 1 0.04 -0.25 0.05 -0.10 -0.29 -0.08 -0.19 -0.13 -0.18 4 1 -0.34 -0.10 0.09 -0.15 -0.05 0.17 0.17 0.04 0.15 5 6 -0.01 0.00 0.03 0.01 -0.03 0.00 0.00 0.00 0.01 6 1 0.07 0.24 0.08 -0.17 0.32 -0.23 0.03 0.03 0.04 7 1 0.05 -0.30 -0.14 -0.30 0.12 0.17 0.04 -0.08 -0.05 8 1 0.26 0.01 0.33 0.01 0.02 -0.10 -0.23 -0.08 0.04 9 6 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.01 0.01 -0.03 10 1 -0.03 0.03 -0.04 0.26 -0.06 0.31 0.13 0.21 0.10 11 1 -0.10 0.21 -0.05 0.09 0.01 -0.19 0.22 -0.21 -0.21 12 1 -0.09 -0.03 0.02 0.34 -0.03 -0.14 -0.21 -0.22 -0.05 13 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 0.01 -0.03 0.01 14 1 -0.05 0.29 0.13 -0.08 -0.15 -0.04 0.25 0.21 0.03 15 1 0.14 -0.18 -0.13 0.00 -0.07 0.12 -0.11 0.33 -0.23 16 1 0.07 0.08 -0.42 0.26 0.04 -0.01 -0.01 0.01 -0.09 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1501.5011 1502.3028 1510.9927 Red. masses -- 1.0346 1.0356 1.1752 Frc consts -- 1.3742 1.3771 1.5808 IR Inten -- 0.0248 0.0527 0.0599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.02 0.01 0.00 -0.02 0.03 -0.05 2 1 0.14 -0.08 -0.19 0.02 0.13 -0.26 -0.17 0.26 -0.02 3 1 -0.17 -0.13 -0.16 -0.03 -0.30 -0.01 0.18 -0.16 0.19 4 1 0.17 0.03 0.17 -0.31 -0.09 0.12 0.02 -0.02 0.29 5 6 0.02 -0.01 -0.01 -0.01 0.01 -0.02 0.05 0.03 0.02 6 1 -0.15 -0.01 -0.18 0.08 -0.31 0.12 -0.15 -0.17 -0.16 7 1 -0.20 0.24 0.18 0.20 0.13 -0.02 -0.19 -0.19 -0.01 8 1 0.22 0.02 0.27 -0.18 -0.07 0.11 0.16 0.08 -0.21 9 6 0.01 0.00 0.02 -0.02 0.00 0.01 0.01 -0.06 -0.01 10 1 -0.23 -0.03 -0.25 0.02 -0.22 0.06 0.03 0.27 -0.02 11 1 0.21 -0.21 -0.19 -0.03 0.17 -0.15 -0.01 -0.15 0.21 12 1 -0.16 0.13 0.12 0.30 0.12 -0.04 0.00 0.26 0.14 13 6 -0.02 -0.01 -0.02 0.01 -0.02 0.00 -0.04 0.00 0.04 14 1 -0.05 0.23 0.11 0.17 0.22 0.05 0.29 -0.07 -0.11 15 1 0.14 -0.16 -0.11 -0.08 0.25 -0.18 0.11 -0.03 -0.26 16 1 0.07 -0.03 0.26 -0.18 -0.07 0.24 -0.27 -0.04 -0.08 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1531.2813 1531.7586 1532.0460 Red. masses -- 1.0582 1.0580 1.0585 Frc consts -- 1.4620 1.4626 1.4638 IR Inten -- 53.4060 53.3314 53.4945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 2 1 -0.16 0.24 0.00 -0.09 -0.06 0.31 0.08 0.05 -0.27 3 1 -0.02 0.30 -0.04 0.21 0.10 0.21 0.08 0.22 0.06 4 1 0.33 0.09 -0.12 -0.21 -0.03 -0.19 0.08 0.04 -0.17 5 6 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.02 0.01 6 1 0.07 -0.07 0.08 -0.17 -0.09 -0.19 -0.09 0.36 -0.13 7 1 0.10 -0.04 -0.05 -0.16 0.29 0.18 -0.25 -0.08 0.06 8 1 0.20 0.01 0.30 0.02 -0.02 0.19 -0.27 -0.08 0.06 9 6 -0.02 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.02 10 1 0.24 -0.10 0.28 0.11 0.21 0.09 -0.11 -0.17 -0.09 11 1 0.07 -0.21 0.13 -0.23 0.23 0.21 -0.07 0.00 0.15 12 1 0.36 -0.02 -0.13 -0.14 -0.19 -0.05 0.10 0.18 0.05 13 6 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.02 0.01 14 1 -0.06 0.27 0.13 0.05 0.21 0.08 0.27 0.18 0.00 15 1 0.15 -0.15 -0.16 0.04 0.02 -0.15 -0.11 0.32 -0.21 16 1 -0.07 -0.01 -0.02 0.08 -0.03 0.33 0.27 0.09 -0.19 17 7 -0.05 -0.01 -0.02 0.02 -0.02 -0.04 0.00 -0.04 0.03 34 35 36 A A A Frequencies -- 3087.4410 3088.2079 3088.8655 Red. masses -- 1.0304 1.0302 1.0302 Frc consts -- 5.7868 5.7889 5.7915 IR Inten -- 1.0729 1.0655 1.0460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 2 1 0.41 0.24 0.17 0.00 0.00 0.00 0.07 0.04 0.03 3 1 0.14 -0.02 -0.12 0.32 -0.04 -0.27 -0.15 0.02 0.13 4 1 -0.04 0.17 0.03 -0.10 0.41 0.07 0.05 -0.20 -0.03 5 6 -0.01 -0.01 -0.01 0.02 0.02 0.01 0.01 0.01 0.01 6 1 0.13 -0.02 -0.13 -0.29 0.03 0.27 -0.17 0.02 0.16 7 1 0.05 -0.08 0.16 -0.11 0.17 -0.34 -0.07 0.10 -0.22 8 1 -0.02 0.08 0.01 0.00 -0.02 0.00 -0.10 0.46 0.05 9 6 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 -0.38 0.02 0.34 0.01 0.00 -0.01 -0.05 0.00 0.05 11 1 -0.15 -0.10 -0.06 -0.33 -0.21 -0.13 0.17 0.11 0.07 12 1 -0.15 0.19 -0.45 0.01 -0.01 0.02 -0.02 0.03 -0.08 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 14 1 0.03 -0.04 0.08 0.00 0.00 -0.01 0.15 -0.19 0.41 15 1 -0.07 -0.05 -0.03 0.02 0.01 0.01 -0.37 -0.24 -0.17 16 1 -0.05 0.16 0.02 0.10 -0.37 -0.05 0.06 -0.23 -0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3096.7055 3188.5407 3189.3319 Red. masses -- 1.0325 1.1090 1.1091 Frc consts -- 5.8334 6.6429 6.6466 IR Inten -- 0.0042 0.0135 0.0107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.02 -0.03 -0.02 0.04 0.03 0.00 2 1 -0.21 -0.12 -0.09 -0.09 -0.06 -0.03 0.51 0.30 0.22 3 1 0.21 -0.02 -0.18 -0.19 0.02 0.16 -0.19 0.03 0.17 4 1 -0.07 0.27 0.04 -0.08 0.32 0.05 0.04 -0.14 -0.02 5 6 -0.02 -0.01 -0.01 0.00 0.02 -0.03 0.01 -0.02 0.00 6 1 0.21 -0.02 -0.20 -0.14 0.02 0.13 -0.06 0.00 0.06 7 1 0.08 -0.12 0.26 0.09 -0.13 0.26 -0.04 0.06 -0.12 8 1 -0.07 0.30 0.04 0.03 -0.13 -0.02 0.03 -0.10 -0.01 9 6 -0.01 0.02 0.00 -0.01 -0.01 0.07 -0.07 -0.02 0.00 10 1 0.20 -0.01 -0.18 0.37 -0.02 -0.32 0.34 -0.02 -0.32 11 1 -0.22 -0.14 -0.09 0.07 0.04 0.03 -0.32 -0.21 -0.13 12 1 0.08 -0.10 0.23 -0.18 0.23 -0.53 0.03 -0.06 0.14 13 6 0.02 0.00 -0.02 -0.01 0.01 -0.01 0.01 0.01 0.00 14 1 0.10 -0.13 0.27 0.05 -0.06 0.14 0.00 0.00 -0.01 15 1 -0.25 -0.16 -0.11 0.02 0.02 0.01 -0.09 -0.06 -0.04 16 1 -0.07 0.27 0.04 0.03 -0.12 -0.02 -0.06 0.23 0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3189.6920 3190.2444 3191.2297 Red. masses -- 1.1090 1.1099 1.1097 Frc consts -- 6.6477 6.6553 6.6584 IR Inten -- 0.0089 0.0302 0.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.02 0.00 -0.06 -0.03 0.04 0.02 0.00 2 1 -0.09 -0.05 -0.04 0.20 0.12 0.08 0.05 0.03 0.02 3 1 -0.34 0.04 0.29 -0.17 0.01 0.14 -0.18 0.02 0.16 4 1 -0.06 0.26 0.04 -0.13 0.53 0.09 0.03 -0.09 -0.02 5 6 -0.02 -0.01 0.06 -0.02 0.02 0.01 -0.03 0.05 -0.01 6 1 0.37 -0.04 -0.35 0.10 -0.01 -0.10 0.09 0.00 -0.09 7 1 -0.13 0.18 -0.37 0.02 -0.03 0.06 0.09 -0.14 0.31 8 1 0.01 -0.07 -0.01 0.03 -0.12 -0.01 -0.12 0.51 0.06 9 6 0.01 0.00 0.00 -0.02 0.00 -0.03 -0.01 0.00 0.00 10 1 -0.08 0.01 0.08 -0.05 0.00 0.04 0.01 0.00 -0.01 11 1 -0.14 -0.10 -0.06 0.28 0.17 0.10 -0.27 -0.17 -0.11 12 1 0.00 0.00 0.00 0.09 -0.11 0.27 0.01 -0.02 0.04 13 6 -0.03 0.01 -0.03 0.03 0.02 0.04 0.00 -0.06 0.01 14 1 0.11 -0.14 0.30 -0.10 0.13 -0.27 -0.10 0.11 -0.26 15 1 0.22 0.14 0.10 -0.34 -0.22 -0.15 0.18 0.10 0.08 16 1 0.02 -0.07 0.00 0.06 -0.21 -0.03 0.13 -0.47 -0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.9568 3195.5728 3196.2697 Red. masses -- 1.1089 1.1088 1.1088 Frc consts -- 6.6690 6.6710 6.6739 IR Inten -- 0.7640 0.7754 0.7722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.05 -0.02 0.01 0.00 -0.04 -0.02 2 1 -0.07 -0.04 -0.02 0.34 0.20 0.14 0.02 0.01 0.01 3 1 0.18 -0.02 -0.16 0.30 -0.04 -0.26 -0.10 0.01 0.08 4 1 0.03 -0.15 -0.02 -0.01 0.02 0.01 -0.08 0.32 0.05 5 6 -0.02 -0.01 0.06 -0.02 0.02 0.01 0.03 -0.05 0.00 6 1 0.34 -0.04 -0.31 0.16 -0.01 -0.15 -0.17 0.01 0.17 7 1 -0.12 0.17 -0.35 0.01 -0.01 0.03 -0.06 0.09 -0.21 8 1 -0.02 0.13 0.02 -0.03 0.10 0.01 -0.12 0.54 0.07 9 6 0.00 -0.01 0.05 -0.05 -0.01 -0.01 0.00 0.00 0.00 10 1 0.24 -0.02 -0.21 0.21 -0.01 -0.19 0.02 0.00 -0.02 11 1 0.04 0.03 0.02 0.35 0.22 0.14 0.17 0.10 0.06 12 1 -0.12 0.15 -0.35 0.03 -0.05 0.12 -0.01 0.01 -0.03 13 6 0.03 -0.01 0.04 -0.03 -0.02 -0.03 0.00 -0.06 0.00 14 1 -0.13 0.17 -0.36 0.09 -0.12 0.25 -0.08 0.09 -0.21 15 1 -0.21 -0.14 -0.09 0.33 0.21 0.15 0.23 0.14 0.11 16 1 0.01 -0.05 0.00 0.06 -0.21 -0.03 -0.13 0.48 0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.37717 390.89251 391.34972 X 0.94783 -0.02929 -0.31742 Y 0.28699 0.51185 0.80972 Z -0.13876 0.85857 -0.49355 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22187 0.22158 0.22132 Rotational constants (GHZ): 4.62307 4.61698 4.61158 Zero-point vibrational energy 430873.3 (Joules/Mol) 102.98120 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 266.31 411.37 415.20 421.59 517.19 (Kelvin) 519.68 653.76 654.27 656.42 1058.42 1349.91 1351.88 1354.39 1547.26 1548.99 1550.02 1701.50 1703.63 1877.99 1878.28 1879.55 2090.01 2092.42 2093.79 2138.06 2139.23 2140.64 2160.32 2161.48 2173.98 2203.17 2203.86 2204.27 4442.13 4443.24 4444.18 4455.46 4587.59 4588.73 4589.25 4590.04 4591.46 4596.82 4597.71 4598.71 Zero-point correction= 0.164111 (Hartree/Particle) Thermal correction to Energy= 0.170758 Thermal correction to Enthalpy= 0.171702 Thermal correction to Gibbs Free Energy= 0.135185 Sum of electronic and zero-point Energies= -214.017163 Sum of electronic and thermal Energies= -214.010516 Sum of electronic and thermal Enthalpies= -214.009572 Sum of electronic and thermal Free Energies= -214.046090 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.152 24.859 76.858 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.594 Vibrational 105.375 18.897 12.440 Vibration 1 0.631 1.860 2.276 Vibration 2 0.684 1.700 1.498 Vibration 3 0.685 1.695 1.482 Vibration 4 0.688 1.687 1.456 Vibration 5 0.734 1.556 1.124 Vibration 6 0.735 1.552 1.117 Vibration 7 0.813 1.351 0.783 Vibration 8 0.813 1.350 0.782 Vibration 9 0.814 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.660045D-62 -62.180427 -143.175723 Total V=0 0.201941D+14 13.305225 30.636413 Vib (Bot) 0.300966D-74 -74.521482 -171.592054 Vib (Bot) 1 0.108318D+01 0.034699 0.079898 Vib (Bot) 2 0.670320D+00 -0.173718 -0.400000 Vib (Bot) 3 0.663189D+00 -0.178363 -0.410696 Vib (Bot) 4 0.651544D+00 -0.186056 -0.428410 Vib (Bot) 5 0.510076D+00 -0.292365 -0.673195 Vib (Bot) 6 0.507049D+00 -0.294950 -0.679147 Vib (Bot) 7 0.376058D+00 -0.424745 -0.978011 Vib (Bot) 8 0.375659D+00 -0.425206 -0.979074 Vib (Bot) 9 0.373965D+00 -0.427169 -0.983592 Vib (V=0) 0.920808D+01 0.964169 2.220082 Vib (V=0) 1 0.169301D+01 0.228659 0.526508 Vib (V=0) 2 0.133626D+01 0.125891 0.289874 Vib (V=0) 3 0.133055D+01 0.124032 0.285595 Vib (V=0) 4 0.132129D+01 0.120997 0.278605 Vib (V=0) 5 0.121427D+01 0.084314 0.194141 Vib (V=0) 6 0.121211D+01 0.083542 0.192362 Vib (V=0) 7 0.112564D+01 0.051398 0.118348 Vib (V=0) 8 0.112540D+01 0.051305 0.118135 Vib (V=0) 9 0.112438D+01 0.050913 0.117232 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874782D+05 4.941900 11.379145 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096008 0.000538784 -0.000146415 2 1 0.000015114 0.000038947 -0.000014443 3 1 0.000002469 -0.000046245 0.000014538 4 1 -0.000010142 0.000002719 0.000003499 5 6 -0.000670689 -0.000296113 0.000088966 6 1 0.000023983 -0.000039048 0.000023061 7 1 -0.000008574 0.000015915 -0.000004197 8 1 0.000000540 0.000140048 0.000046224 9 6 0.000145063 -0.000515136 0.000191278 10 1 -0.000003624 0.000003485 -0.000010015 11 1 -0.000063527 -0.000046778 -0.000019450 12 1 0.000016332 0.000033884 0.000006609 13 6 0.000556050 0.000059984 -0.000094893 14 1 0.000005770 0.000004504 0.000003387 15 1 -0.000043921 -0.000068226 0.000017723 16 1 0.000038890 0.000187410 0.000012831 17 7 0.000092275 -0.000014134 -0.000118703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670689 RMS 0.000177955 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 0.00331 0.00337 0.00347 0.01061 Eigenvalues --- 0.01073 0.01700 0.01705 0.01715 0.05291 Eigenvalues --- 0.06360 0.06375 0.06380 0.06843 0.06860 Eigenvalues --- 0.06871 0.07896 0.07906 0.10816 0.10822 Eigenvalues --- 0.10828 0.11205 0.11208 0.11216 0.13243 Eigenvalues --- 0.13252 0.19547 0.19568 0.19581 0.23920 Eigenvalues --- 0.42154 0.42165 0.42199 0.61828 0.66899 Eigenvalues --- 0.67063 0.67249 0.77902 0.77965 0.77990 Eigenvalues --- 0.90636 0.90682 0.90690 0.94137 0.94162 Angle between quadratic step and forces= 74.46 degrees. Linear search not attempted -- first point. TrRot= -0.000110 -0.000135 -0.000375 -0.267774 0.000043 0.267810 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.32718 -0.00010 0.00000 -0.00139 -0.00161 -1.32879 Y1 1.55134 0.00054 0.00000 0.00314 0.00297 1.55432 Z1 -1.16301 -0.00015 0.00000 -0.00149 -0.00179 -1.16480 X2 -1.47477 0.00002 0.00000 0.00091 0.00093 -1.47384 Y2 -3.31771 0.00004 0.00000 -0.00371 -0.00390 -3.32161 Z2 0.23739 -0.00001 0.00000 0.00258 0.00223 0.23962 X3 0.21390 0.00000 0.00000 -0.00138 -0.00164 0.21226 Y3 1.39545 -0.00005 0.00000 0.00432 0.00422 1.39967 Z3 -2.52119 0.00001 0.00000 -0.00162 -0.00199 -2.52318 X4 -1.81040 -0.00001 0.00000 -0.00140 -0.00167 -1.81207 Y4 3.53250 0.00000 0.00000 0.00248 0.00229 3.53478 Z4 -0.87016 0.00000 0.00000 0.00234 0.00208 -0.86809 X5 1.79667 -0.00067 0.00000 -0.00411 -0.00419 1.79248 Y5 1.84326 -0.00030 0.00000 -0.00105 -0.00114 1.84212 Z5 2.28039 0.00009 0.00000 0.00082 0.00039 2.28078 X6 3.30713 0.00002 0.00000 0.00327 0.00314 3.31027 Y6 1.69274 -0.00004 0.00000 -0.01004 -0.01007 1.68267 Z6 0.88770 0.00002 0.00000 0.00962 0.00913 0.89683 X7 2.39518 -0.00001 0.00000 -0.01341 -0.01339 2.38180 Y7 1.00944 0.00002 0.00000 0.00674 0.00665 1.01609 Z7 4.06667 0.00000 0.00000 0.00755 0.00709 4.07377 X8 -3.08335 0.00000 0.00000 0.00572 0.00566 -3.07769 Y8 2.61760 0.00014 0.00000 0.00058 0.00030 2.61790 Z8 3.47893 0.00005 0.00000 0.00178 0.00156 3.48049 X9 0.18454 0.00015 0.00000 0.00137 0.00139 0.18592 Y9 -2.31508 -0.00052 0.00000 -0.00266 -0.00280 -2.31788 Z9 0.93462 0.00019 0.00000 -0.00032 -0.00073 0.93389 X10 1.71444 0.00000 0.00000 -0.00018 -0.00022 1.71422 Y10 -2.44068 0.00000 0.00000 -0.00270 -0.00277 -2.44345 Z10 -0.43936 -0.00001 0.00000 -0.00205 -0.00252 -0.44188 X11 -2.97356 -0.00006 0.00000 -0.00150 -0.00171 -2.97527 Y11 0.51579 -0.00005 0.00000 0.00341 0.00318 0.51898 Z11 -1.84118 -0.00002 0.00000 -0.00237 -0.00261 -1.84380 X12 0.78637 0.00002 0.00000 0.00403 0.00415 0.79052 Y12 -3.11554 0.00003 0.00000 0.00125 0.00112 -3.11442 Z12 2.73502 0.00001 0.00000 0.00045 0.00000 2.73502 X13 -2.60916 0.00056 0.00000 0.00357 0.00357 -2.60558 Y13 0.63018 0.00006 0.00000 -0.00008 -0.00035 0.62983 Z13 3.21875 -0.00009 0.00000 -0.00024 -0.00050 3.21825 X14 -1.98603 0.00001 0.00000 0.00557 0.00567 -1.98036 Y14 -0.18733 0.00000 0.00000 -0.00089 -0.00115 -0.18849 Z14 5.00401 0.00000 0.00000 -0.00131 -0.00160 5.00240 X15 -4.24406 -0.00004 0.00000 0.00087 0.00088 -4.24319 Y15 -0.39810 -0.00007 0.00000 0.00118 0.00086 -0.39724 Z15 2.50264 0.00002 0.00000 0.00343 0.00322 2.50586 X16 1.28633 0.00004 0.00000 -0.00047 -0.00061 1.28571 Y16 3.81915 0.00019 0.00000 0.00203 0.00191 3.82106 Z16 2.55915 0.00001 0.00000 -0.01068 -0.01107 2.54808 X17 -0.48852 0.00009 0.00000 -0.00026 -0.00033 -0.48885 Y17 0.42825 -0.00001 0.00000 -0.00116 -0.00132 0.42693 Z17 1.31991 -0.00012 0.00000 -0.00254 -0.00289 1.31702 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.013388 0.001800 NO RMS Displacement 0.004094 0.001200 NO Predicted change in Energy=-4.990708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\18- Oct-2012\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity\\N(ch3)4+ frequencyanalysis\\1,1\C,-0.702316,0.820936,-0.615437\H,-0.780413,-1.7 55659,0.125621\H,0.113191,0.73844,-1.334158\H,-0.958021,1.869318,-0.46 047\C,0.950759,0.975411,1.206728\H,1.750059,0.895759,0.469753\H,1.2674 77,0.534175,2.151991\H,-1.631637,1.385176,1.840971\C,0.097654,-1.22508 8,0.494578\H,0.907244,-1.291553,-0.232498\H,-1.573542,0.272946,-0.9743 13\H,0.416131,-1.648671,1.447309\C,-1.380707,0.333475,1.703289\H,-1.05 0961,-0.099133,2.648007\H,-2.245862,-0.210668,1.324339\H,0.680694,2.02 1006,1.354243\N,-0.258515,0.226621,0.698466\\Version=EM64L-G09RevC.01\ 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DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 10 minutes 8.9 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 18 11:07:24 2012.