Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102668/Gau-19216.inp" -scrdir="/home/scan-user-1/run/102668/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19217. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8311411.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------ NCH34 6-31G Frequency Analysis ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.37805 0.3096 -0.53283 H -2.08159 0.33159 0.29967 H -1.35491 1.2804 -1.02833 H -1.6641 -0.46604 -1.24351 C 0.98553 -0.03397 -1.14292 H 0.99033 0.93945 -1.6338 H 1.97657 -0.25817 -0.74782 H 0.6809 -0.80698 -1.84873 C 0.40965 1.06706 0.98607 H -0.30796 1.08361 1.8066 H 1.40509 0.83417 1.36474 H 0.41915 2.03174 0.47832 C -0.01713 -1.34269 0.6897 H -0.31356 -2.10553 -0.03052 H 0.98169 -1.5564 1.07073 H -0.73149 -1.30774 1.51249 N -0.00002 -0.00001 0.00001 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 -1.378052 0.309600 -0.532831 2 1 0 -2.081586 0.331591 0.299671 3 1 0 -1.354907 1.280401 -1.028333 4 1 0 -1.664095 -0.466044 -1.243510 5 6 0 0.985531 -0.033968 -1.142922 6 1 0 0.990329 0.939451 -1.633795 7 1 0 1.976566 -0.258174 -0.747823 8 1 0 0.680902 -0.806983 -1.848734 9 6 0 0.409653 1.067056 0.986066 10 1 0 -0.307959 1.083609 1.806599 11 1 0 1.405087 0.834173 1.364736 12 1 0 0.419154 2.031737 0.478320 13 6 0 -0.017134 -1.342690 0.689699 14 1 0 -0.313558 -2.105525 -0.030523 15 1 0 0.981688 -1.556404 1.070735 16 1 0 -0.731491 -1.307735 1.512491 17 7 0 -0.000017 -0.000012 0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090185 0.000000 3 H 1.090189 1.786588 0.000000 4 H 1.090188 1.786597 1.786608 0.000000 5 C 2.465111 3.409093 2.686698 2.686508 0.000000 6 H 2.686645 3.680278 2.446010 3.028813 1.090194 7 H 3.409113 4.232454 3.680300 3.680126 1.090194 8 H 2.686568 3.680127 3.028985 2.445720 1.090193 9 C 2.465092 2.686693 2.686446 3.409081 2.465052 10 H 2.686470 2.445836 3.028476 3.680176 3.409072 11 H 3.409076 3.680196 3.680145 4.232421 2.686642 12 H 2.686658 3.029210 2.445772 3.680154 2.686326 13 C 2.465104 2.686503 3.409087 2.686687 2.465074 14 H 2.686687 3.028941 3.680289 2.446055 2.686338 15 H 3.409071 3.680042 4.232402 3.680324 2.686653 16 H 2.686476 2.445624 3.680065 3.028818 3.409086 17 N 1.509557 2.129010 2.129010 2.129012 1.509556 6 7 8 9 10 6 H 0.000000 7 H 1.786593 0.000000 8 H 1.786610 1.786601 0.000000 9 C 2.686473 2.686600 3.409060 0.000000 10 H 3.680033 3.680286 4.232451 1.090191 0.000000 11 H 3.028910 2.445959 3.680248 1.090190 1.786614 12 H 2.445477 3.028639 3.679949 1.090186 1.786607 13 C 3.409072 2.686538 2.686611 2.465128 2.686814 14 H 3.680011 3.028513 2.445619 3.409070 3.680438 15 H 3.680197 2.445882 3.029093 2.686435 3.028920 16 H 4.232449 3.680241 3.680141 2.686813 2.446304 17 N 2.129016 2.129035 2.129019 1.509557 2.129040 11 12 13 14 15 11 H 0.000000 12 H 1.786605 0.000000 13 C 2.686470 3.409074 0.000000 14 H 3.679988 4.232343 1.090185 0.000000 15 H 2.445519 3.679967 1.090187 1.786607 0.000000 16 H 3.028955 3.680430 1.090190 1.786625 1.786608 17 N 2.129002 2.128963 1.509550 2.128949 2.128977 16 17 16 H 0.000000 17 N 2.129033 0.000000 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 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373015 -0.324418 0.537002 2 1 0 -2.077750 -0.359521 -0.294033 3 1 0 -1.336607 -1.292351 1.037294 4 1 0 -1.667587 0.451079 1.244350 5 6 0 0.987130 0.052219 1.140852 6 1 0 1.005217 -0.918588 1.636563 7 1 0 1.974501 0.287022 0.742746 8 1 0 0.673997 0.824826 1.843382 9 6 0 0.421370 -1.066690 -0.981514 10 1 0 -0.297488 -1.096475 -1.800581 11 1 0 1.413060 -0.823073 -1.363243 12 1 0 0.444080 -2.028616 -0.468982 13 6 0 -0.035487 1.338891 -0.696352 14 1 0 -0.340259 2.101496 0.020622 15 1 0 0.959829 1.563372 -1.080358 16 1 0 -0.750861 1.290736 -1.517592 17 7 0 -0.000017 0.000012 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168498 4.6168462 4.6166939 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0769130848 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181273371 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.91D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.79D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.75D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.73D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.41D-06. 8 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.31D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.91D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 266 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92551 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29163 0.29164 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44842 0.44843 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54824 0.62478 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67850 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73118 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27487 1.27487 1.27491 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30283 1.58812 1.61869 1.61870 Alpha virt. eigenvalues -- 1.61871 1.63903 1.63905 1.69268 1.69270 Alpha virt. eigenvalues -- 1.69272 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86849 1.86850 1.90596 1.91313 Alpha virt. eigenvalues -- 1.91314 1.91314 1.92353 1.92355 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10502 2.21819 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40716 2.40718 2.44135 2.44137 2.44139 Alpha virt. eigenvalues -- 2.47224 2.47831 2.47832 2.47834 2.66402 Alpha virt. eigenvalues -- 2.66403 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95977 3.03756 3.03757 Alpha virt. eigenvalues -- 3.03758 3.20519 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32438 3.32439 3.96304 Alpha virt. eigenvalues -- 4.31121 4.33169 4.33171 4.33172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928669 0.390116 0.390116 0.390116 -0.045903 -0.002987 2 H 0.390116 0.499898 -0.023036 -0.023035 0.003860 0.000010 3 H 0.390116 -0.023036 0.499900 -0.023035 -0.002987 0.003154 4 H 0.390116 -0.023035 -0.023035 0.499898 -0.002989 -0.000389 5 C -0.045903 0.003860 -0.002987 -0.002989 4.928690 0.390115 6 H -0.002987 0.000010 0.003154 -0.000389 0.390115 0.499902 7 H 0.003860 -0.000192 0.000010 0.000010 0.390115 -0.023037 8 H -0.002989 0.000010 -0.000388 0.003156 0.390114 -0.023033 9 C -0.045907 -0.002989 -0.002988 0.003860 -0.045913 -0.002990 10 H -0.002987 0.003155 -0.000389 0.000010 0.003861 0.000010 11 H 0.003860 0.000010 0.000010 -0.000192 -0.002988 -0.000389 12 H -0.002989 -0.000388 0.003155 0.000010 -0.002990 0.003157 13 C -0.045905 -0.002990 0.003860 -0.002986 -0.045906 0.003860 14 H -0.002987 -0.000389 0.000010 0.003154 -0.002989 0.000011 15 H 0.003861 0.000010 -0.000192 0.000010 -0.002988 0.000010 16 H -0.002989 0.003157 0.000011 -0.000389 0.003860 -0.000192 17 N 0.240650 -0.028835 -0.028838 -0.028838 0.240652 -0.028838 7 8 9 10 11 12 1 C 0.003860 -0.002989 -0.045907 -0.002987 0.003860 -0.002989 2 H -0.000192 0.000010 -0.002989 0.003155 0.000010 -0.000388 3 H 0.000010 -0.000388 -0.002988 -0.000389 0.000010 0.003155 4 H 0.000010 0.003156 0.003860 0.000010 -0.000192 0.000010 5 C 0.390115 0.390114 -0.045913 0.003861 -0.002988 -0.002990 6 H -0.023037 -0.023033 -0.002990 0.000010 -0.000389 0.003157 7 H 0.499897 -0.023035 -0.002987 0.000010 0.003154 -0.000389 8 H -0.023035 0.499898 0.003861 -0.000192 0.000010 0.000011 9 C -0.002987 0.003861 4.928674 0.390116 0.390116 0.390117 10 H 0.000010 -0.000192 0.390116 0.499895 -0.023035 -0.023035 11 H 0.003154 0.000010 0.390116 -0.023035 0.499902 -0.023035 12 H -0.000389 0.000011 0.390117 -0.023035 -0.023035 0.499907 13 C -0.002988 -0.002989 -0.045902 -0.002985 -0.002990 0.003861 14 H -0.000389 0.003156 0.003861 0.000010 0.000011 -0.000192 15 H 0.003155 -0.000388 -0.002990 -0.000389 0.003157 0.000011 16 H 0.000010 0.000010 -0.002985 0.003152 -0.000389 0.000010 17 N -0.028836 -0.028836 0.240643 -0.028836 -0.028837 -0.028840 13 14 15 16 17 1 C -0.045905 -0.002987 0.003861 -0.002989 0.240650 2 H -0.002990 -0.000389 0.000010 0.003157 -0.028835 3 H 0.003860 0.000010 -0.000192 0.000011 -0.028838 4 H -0.002986 0.003154 0.000010 -0.000389 -0.028838 5 C -0.045906 -0.002989 -0.002988 0.003860 0.240652 6 H 0.003860 0.000011 0.000010 -0.000192 -0.028838 7 H -0.002988 -0.000389 0.003155 0.000010 -0.028836 8 H -0.002989 0.003156 -0.000388 0.000010 -0.028836 9 C -0.045902 0.003861 -0.002990 -0.002985 0.240643 10 H -0.002985 0.000010 -0.000389 0.003152 -0.028836 11 H -0.002990 0.000011 0.003157 -0.000389 -0.028837 12 H 0.003861 -0.000192 0.000011 0.000010 -0.028840 13 C 4.928665 0.390117 0.390116 0.390116 0.240644 14 H 0.390117 0.499904 -0.023035 -0.023033 -0.028842 15 H 0.390116 -0.023035 0.499903 -0.023035 -0.028839 16 H 0.390116 -0.023033 -0.023035 0.499890 -0.028835 17 N 0.240644 -0.028842 -0.028839 -0.028835 6.780550 Mulliken charges: 1 1 C -0.195605 2 H 0.181627 3 H 0.181626 4 H 0.181626 5 C -0.195615 6 H 0.181625 7 H 0.181631 8 H 0.181625 9 C -0.195597 10 H 0.181629 11 H 0.181621 12 H 0.181620 13 C -0.195599 14 H 0.181623 15 H 0.181623 16 H 0.181630 17 N -0.397091 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349275 5 C 0.349266 9 C 0.349273 13 C 0.349277 17 N -0.397091 APT charges: 1 1 C 0.190873 2 H 0.049952 3 H 0.049958 4 H 0.049957 5 C 0.190880 6 H 0.049958 7 H 0.049952 8 H 0.049956 9 C 0.190896 10 H 0.049960 11 H 0.049953 12 H 0.049952 13 C 0.190879 14 H 0.049952 15 H 0.049949 16 H 0.049967 17 N -0.362994 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340741 5 C 0.340747 9 C 0.340761 13 C 0.340746 17 N -0.362994 Electronic spatial extent (au): = 447.1678 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8371 YY= -25.8375 ZZ= -25.8375 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= -0.0001 ZZ= -0.0002 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5786 YYY= 0.4281 ZZZ= 0.1330 XYY= 0.1024 XXY= -0.2787 XXZ= 0.7246 XZZ= 0.4758 YZZ= -0.1495 YYZ= -0.8577 XYZ= 0.2873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.8799 YYYY= -171.9481 ZZZZ= -178.4838 XXXY= 3.3601 XXXZ= -1.5164 YYYX= -2.2789 YYYZ= -2.0667 ZZZX= 3.5931 ZZZY= 2.4235 XXYY= -61.8822 XXZZ= -55.3319 YYZZ= -55.2679 XXYZ= -0.3567 YYXZ= -2.0753 ZZXY= -1.0805 N-N= 2.130769130848D+02 E-N=-9.116142917699D+02 KE= 2.120109161619D+02 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.545 0.000 63.544 0.000 0.000 63.544 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.0040 -0.0011 -0.0010 -0.0007 7.4669 10.1348 Low frequencies --- 183.4201 288.8972 289.3778 Diagonal vibrational polarizability: 1.4010284 1.4011859 1.4014876 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 -- 183.4196 288.8971 289.3775 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0200 0.0508 0.0510 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.03 2 1 0.05 -0.28 -0.03 -0.08 0.45 0.05 0.03 -0.10 -0.05 3 1 0.07 0.13 0.25 -0.11 -0.22 -0.41 0.00 0.04 0.06 4 1 -0.12 0.15 -0.22 0.19 -0.26 0.35 -0.07 0.05 -0.11 5 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 -0.01 0.02 6 1 0.21 -0.09 -0.18 0.03 0.02 0.00 -0.11 0.02 0.08 7 1 -0.05 0.28 0.03 -0.02 0.07 0.02 0.01 -0.11 0.03 8 1 -0.16 -0.19 0.14 -0.05 0.01 0.01 0.03 0.06 -0.04 9 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.02 0.01 0.00 10 1 0.16 0.19 -0.14 0.11 0.07 -0.07 -0.19 -0.26 0.19 11 1 0.12 -0.15 0.21 0.08 -0.09 0.14 -0.15 0.22 -0.29 12 1 -0.28 -0.04 -0.07 -0.12 -0.02 0.00 0.40 0.07 0.09 13 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.01 14 1 0.28 0.04 0.07 0.26 0.04 0.04 0.39 0.06 0.11 15 1 -0.07 -0.13 -0.25 -0.08 -0.14 -0.27 -0.07 -0.18 -0.32 16 1 -0.21 0.09 0.18 -0.22 0.06 0.16 -0.27 0.14 0.25 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 -- 289.8874 360.9486 361.1019 Red. masses -- 1.0331 2.3455 2.3456 Frc consts -- 0.0512 0.1800 0.1802 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.06 0.00 0.16 -0.04 0.17 0.01 2 1 -0.03 0.14 0.01 -0.08 -0.03 0.28 -0.04 0.24 0.01 3 1 -0.05 -0.02 -0.09 0.16 0.03 0.20 -0.20 0.20 0.07 4 1 0.05 -0.02 0.07 0.18 0.03 0.19 0.09 0.26 -0.04 5 6 0.00 0.00 0.00 -0.13 -0.05 0.11 0.04 -0.17 -0.03 6 1 0.35 -0.15 -0.30 -0.24 -0.07 0.08 -0.04 -0.23 -0.15 7 1 -0.09 0.47 0.06 -0.05 -0.06 0.29 0.05 -0.23 -0.05 8 1 -0.27 -0.33 0.25 -0.22 -0.07 0.09 0.16 -0.22 0.09 9 6 -0.01 -0.02 0.01 0.02 0.12 -0.12 0.17 0.02 0.05 10 1 -0.16 -0.20 0.15 0.01 0.22 -0.12 0.27 -0.09 -0.04 11 1 -0.12 0.11 -0.19 0.00 0.24 -0.10 0.18 0.13 0.17 12 1 0.23 0.03 0.09 0.08 0.04 -0.28 0.23 0.03 0.08 13 6 0.02 -0.01 -0.01 0.04 -0.08 -0.15 -0.17 -0.02 -0.03 14 1 -0.07 -0.01 -0.05 0.05 0.05 -0.29 -0.24 -0.04 -0.04 15 1 0.06 0.02 0.09 0.05 -0.18 -0.17 -0.23 0.11 -0.12 16 1 0.11 -0.04 -0.09 0.06 -0.19 -0.16 -0.23 -0.16 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 -- 455.7549 455.8973 455.9626 Red. masses -- 2.3660 2.3664 2.3664 Frc consts -- 0.2896 0.2898 0.2899 IR Inten -- 0.2461 0.2475 0.2481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.10 0.18 0.04 -0.07 -0.04 0.10 -0.06 2 1 -0.15 0.09 0.26 0.18 0.03 -0.07 0.07 0.23 -0.17 3 1 0.01 0.13 0.20 0.17 0.04 -0.08 -0.33 0.12 -0.01 4 1 0.28 0.18 0.09 0.16 0.02 -0.07 0.01 0.21 -0.16 5 6 -0.14 0.06 -0.08 -0.04 -0.03 0.13 0.08 0.11 0.09 6 1 -0.10 0.13 0.04 -0.21 -0.06 0.09 0.21 0.19 0.24 7 1 -0.11 0.13 0.02 0.06 -0.04 0.38 0.04 0.20 0.04 8 1 -0.29 0.11 -0.19 -0.20 -0.06 0.10 -0.04 0.19 -0.05 9 6 0.10 -0.13 -0.08 -0.09 -0.10 -0.02 -0.02 0.02 -0.14 10 1 0.17 -0.22 -0.14 -0.22 -0.06 0.09 -0.10 0.23 -0.07 11 1 0.12 -0.08 0.00 -0.10 -0.33 -0.18 -0.06 0.10 -0.19 12 1 0.12 -0.10 -0.01 -0.22 -0.05 0.08 0.01 -0.10 -0.36 13 6 0.02 0.04 0.12 -0.12 0.07 -0.01 -0.04 -0.17 0.08 14 1 0.05 -0.14 0.32 -0.22 -0.03 0.06 -0.08 -0.18 0.07 15 1 0.04 0.11 0.21 -0.21 0.30 -0.11 -0.09 -0.07 0.02 16 1 0.02 0.29 0.11 -0.21 -0.05 0.08 -0.08 -0.23 0.11 17 7 -0.02 -0.08 -0.12 0.13 0.04 -0.05 0.06 -0.12 0.07 10 11 12 A A A Frequencies -- 735.6612 939.4931 939.7347 Red. masses -- 4.0032 2.6895 2.6883 Frc consts -- 1.2765 1.3987 1.3987 IR Inten -- 0.0000 21.8692 21.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.06 -0.09 -0.04 -0.04 -0.04 0.21 0.05 -0.09 2 1 0.23 0.05 -0.08 -0.30 0.00 0.18 0.08 0.01 0.01 3 1 0.22 0.06 -0.09 -0.06 0.04 0.13 0.20 0.07 -0.07 4 1 0.22 0.05 -0.09 0.35 0.12 -0.06 0.17 0.01 -0.06 5 6 -0.17 -0.01 -0.20 0.13 -0.03 0.10 0.04 0.00 0.13 6 1 -0.16 0.00 -0.19 0.11 0.04 0.24 0.23 -0.01 0.12 7 1 -0.17 -0.01 -0.18 0.15 0.08 0.21 -0.12 0.00 -0.25 8 1 -0.16 -0.01 -0.19 -0.17 0.05 -0.11 0.24 0.05 0.16 9 6 -0.07 0.18 0.17 -0.08 0.16 0.13 -0.04 -0.07 -0.04 10 1 -0.06 0.17 0.16 0.05 -0.02 0.02 0.17 -0.17 -0.22 11 1 -0.08 0.17 0.16 -0.05 0.13 0.18 -0.02 0.27 0.23 12 1 -0.07 0.18 0.15 -0.02 0.18 0.15 0.15 -0.09 -0.09 13 6 0.01 -0.23 0.12 0.00 0.00 -0.07 -0.06 0.04 -0.02 14 1 0.01 -0.22 0.11 0.03 -0.29 0.24 0.11 0.16 -0.07 15 1 0.00 -0.22 0.12 0.02 0.13 0.06 0.09 -0.33 0.17 16 1 0.01 -0.22 0.12 -0.03 0.33 -0.07 0.09 0.24 -0.16 17 7 0.00 0.00 0.00 -0.01 -0.13 -0.20 -0.23 -0.04 0.04 13 14 15 A A A Frequencies -- 939.8131 1076.7072 1076.8543 Red. masses -- 2.6889 1.1938 1.1939 Frc consts -- 1.3993 0.8154 0.8157 IR Inten -- 21.8439 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.01 -0.01 -0.01 -0.03 -0.01 0.08 0.01 2 1 0.22 0.15 -0.13 -0.16 -0.01 0.09 0.03 -0.18 -0.02 3 1 -0.37 -0.02 0.09 0.03 0.04 0.07 0.35 -0.01 -0.19 4 1 0.11 0.11 -0.13 0.17 0.04 -0.01 -0.31 -0.18 0.17 5 6 -0.09 -0.06 -0.09 -0.01 -0.07 0.01 0.01 -0.04 0.00 6 1 0.18 0.09 0.19 0.26 0.08 0.29 0.11 0.05 0.18 7 1 -0.16 0.09 -0.17 -0.12 0.14 -0.14 -0.02 0.10 0.01 8 1 -0.15 0.06 -0.25 -0.09 0.11 -0.22 -0.12 0.05 -0.16 9 6 -0.01 0.01 0.09 0.00 0.05 -0.05 -0.06 -0.03 0.01 10 1 -0.07 0.29 0.14 0.02 -0.25 -0.06 0.15 -0.06 -0.18 11 1 -0.08 0.18 0.02 0.08 -0.20 0.00 -0.05 0.30 0.24 12 1 0.08 -0.19 -0.28 -0.10 0.23 0.30 0.19 -0.09 -0.10 13 6 0.01 0.21 -0.10 0.02 0.04 0.07 0.07 0.00 -0.01 14 1 -0.04 0.16 -0.07 -0.08 0.30 -0.25 -0.14 -0.17 0.07 15 1 0.00 0.19 -0.12 -0.04 -0.07 -0.16 -0.07 0.35 -0.17 16 1 -0.04 0.05 -0.05 0.03 -0.40 0.09 -0.12 -0.16 0.16 17 7 0.05 -0.19 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.8918 1183.6079 1183.7540 Red. masses -- 1.1939 1.3052 1.3053 Frc consts -- 0.8158 1.0773 1.0777 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.07 -0.01 -0.05 -0.06 0.03 -0.06 0.04 2 1 0.35 0.10 -0.21 -0.26 0.04 0.14 0.19 0.17 -0.10 3 1 -0.26 -0.08 -0.05 -0.03 0.06 0.16 -0.35 -0.06 0.09 4 1 -0.23 0.02 -0.07 0.34 0.08 -0.06 0.05 0.12 -0.15 5 6 0.06 -0.01 -0.05 0.04 0.07 -0.03 -0.05 0.05 0.04 6 1 -0.18 0.04 0.06 -0.27 -0.03 -0.22 0.03 -0.06 -0.18 7 1 0.21 0.06 0.37 0.18 -0.10 0.22 -0.12 -0.12 -0.21 8 1 -0.32 -0.05 -0.18 -0.04 -0.11 0.13 0.27 0.00 0.24 9 6 -0.05 0.01 -0.03 -0.06 -0.05 0.03 -0.06 0.03 -0.05 10 1 0.14 -0.25 -0.19 0.11 0.05 -0.12 0.12 -0.28 -0.20 11 1 0.03 0.08 0.20 -0.08 0.29 0.18 0.04 0.01 0.19 12 1 0.07 0.11 0.15 0.18 -0.16 -0.18 0.05 0.17 0.21 13 6 -0.04 0.01 0.02 0.03 0.04 0.07 0.08 -0.01 -0.03 14 1 0.07 0.14 -0.08 -0.10 0.22 -0.18 -0.12 -0.22 0.10 15 1 0.04 -0.22 0.08 -0.04 -0.01 -0.16 -0.04 0.34 -0.13 16 1 0.08 0.04 -0.09 0.02 -0.34 0.10 -0.12 -0.07 0.14 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 -- 1305.4924 1305.5584 1305.6524 Red. masses -- 2.0659 2.0663 2.0658 Frc consts -- 2.0745 2.0750 2.0749 IR Inten -- 1.0896 1.0848 1.0820 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.09 0.07 0.00 -0.02 -0.03 0.09 -0.05 2 1 0.30 -0.10 -0.14 -0.03 0.04 0.05 -0.16 -0.27 0.07 3 1 -0.03 -0.12 -0.26 -0.10 0.02 0.04 0.34 0.08 -0.09 4 1 -0.36 -0.03 0.02 0.00 -0.01 -0.04 -0.03 -0.18 0.24 5 6 0.01 0.06 0.06 0.09 0.00 -0.05 -0.01 0.09 -0.04 6 1 -0.04 -0.08 -0.21 -0.28 0.06 0.07 -0.17 -0.02 -0.24 7 1 -0.01 -0.16 -0.11 0.20 0.06 0.26 0.12 -0.22 0.10 8 1 0.10 -0.01 0.17 -0.29 -0.13 -0.07 0.05 -0.15 0.25 9 6 0.04 0.04 0.06 0.10 0.02 -0.03 -0.02 0.08 -0.06 10 1 -0.06 0.09 0.14 -0.19 0.02 0.23 -0.02 -0.32 -0.05 11 1 -0.03 -0.08 -0.20 0.07 -0.21 -0.22 0.13 -0.23 0.13 12 1 -0.12 -0.06 -0.12 -0.27 0.05 0.06 -0.03 0.24 0.24 13 6 0.03 0.06 0.09 0.10 0.00 -0.04 -0.02 0.05 -0.04 14 1 -0.15 0.24 -0.19 -0.23 -0.22 0.06 0.05 -0.01 0.06 15 1 -0.06 -0.12 -0.26 -0.02 0.33 -0.14 0.05 -0.08 0.07 16 1 0.09 -0.35 0.06 -0.20 -0.07 0.23 0.00 0.01 -0.05 17 7 -0.06 -0.13 -0.17 -0.21 -0.01 0.08 0.05 -0.18 0.11 22 23 24 A A A Frequencies -- 1454.7375 1454.8553 1454.8876 Red. masses -- 1.1446 1.1446 1.1446 Frc consts -- 1.4272 1.4274 1.4275 IR Inten -- 5.3964 5.4108 5.3904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.07 -0.02 0.03 0.03 0.01 -0.01 2 1 0.07 0.00 -0.06 0.32 0.09 -0.30 -0.13 -0.06 0.13 3 1 0.11 -0.01 -0.02 0.42 -0.06 -0.10 -0.20 0.01 0.02 4 1 0.09 0.03 0.01 0.37 0.22 -0.06 -0.19 -0.10 0.02 5 6 0.03 0.01 0.03 -0.04 0.00 -0.05 -0.03 0.00 -0.03 6 1 -0.18 -0.09 -0.17 0.23 0.14 0.22 0.18 0.08 0.14 7 1 -0.08 -0.01 -0.23 0.13 -0.02 0.34 0.08 -0.03 0.22 8 1 -0.20 0.04 -0.12 0.27 -0.09 0.20 0.21 -0.05 0.14 9 6 0.01 -0.01 -0.02 0.01 0.00 0.00 0.02 -0.06 -0.05 10 1 -0.08 0.08 0.06 -0.01 0.00 0.02 -0.26 0.36 0.19 11 1 0.02 0.10 0.09 0.00 -0.01 -0.02 0.02 0.40 0.26 12 1 -0.04 0.07 0.13 -0.03 0.00 0.00 -0.14 0.19 0.41 13 6 0.00 -0.08 0.04 0.01 -0.01 0.01 0.00 0.00 0.01 14 1 0.04 0.33 -0.36 -0.02 0.06 -0.07 0.00 0.03 -0.03 15 1 -0.18 0.42 -0.17 -0.04 0.08 -0.05 -0.02 0.01 -0.03 16 1 0.11 0.47 -0.10 0.01 0.08 0.00 0.02 0.01 -0.02 17 7 0.01 -0.03 0.02 -0.03 -0.01 0.00 0.01 -0.02 -0.03 25 26 27 A A A Frequencies -- 1486.8070 1486.8975 1486.9577 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3595 1.3597 1.3598 IR Inten -- 0.0003 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 -0.01 -0.01 -0.02 0.00 -0.02 -0.02 2 1 -0.16 0.28 0.15 0.06 0.21 -0.08 0.02 0.25 -0.04 3 1 0.20 -0.08 -0.12 0.09 0.15 0.28 0.12 0.11 0.22 4 1 -0.23 0.18 -0.30 -0.07 -0.16 0.12 -0.12 -0.10 0.04 5 6 0.02 0.01 -0.01 -0.01 -0.02 0.01 -0.02 0.03 0.01 6 1 -0.11 0.11 0.20 -0.02 -0.11 -0.18 0.34 -0.05 -0.14 7 1 -0.04 -0.03 -0.15 0.00 0.20 0.17 0.10 -0.38 0.05 8 1 -0.10 -0.20 0.17 0.21 0.23 -0.16 -0.20 0.04 -0.10 9 6 0.00 0.01 -0.01 0.01 0.02 -0.02 0.03 0.00 0.02 10 1 -0.15 -0.10 0.13 -0.22 -0.24 0.20 0.08 -0.23 -0.03 11 1 0.09 -0.05 0.19 0.11 0.02 0.25 -0.12 0.30 -0.15 12 1 0.03 -0.05 -0.12 -0.09 -0.09 -0.20 -0.42 -0.04 -0.04 13 6 -0.03 0.00 0.01 0.01 0.01 0.03 -0.01 -0.01 -0.01 14 1 0.32 -0.03 0.19 -0.18 -0.14 0.10 0.21 0.08 0.00 15 1 -0.10 0.17 -0.11 -0.09 -0.16 -0.33 0.02 0.15 0.17 16 1 0.26 -0.21 -0.22 0.20 0.10 -0.16 -0.04 -0.12 0.02 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 -- 1501.7616 1501.8238 1511.9672 Red. masses -- 1.0344 1.0344 1.1772 Frc consts -- 1.3744 1.3746 1.5855 IR Inten -- 0.0006 0.0000 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.01 0.02 0.06 0.01 -0.02 2 1 0.14 -0.26 -0.11 -0.08 -0.24 0.09 -0.20 -0.06 0.20 3 1 -0.19 0.04 0.07 -0.10 -0.16 -0.30 -0.28 0.04 0.05 4 1 0.21 -0.12 0.23 0.10 0.17 -0.13 -0.24 -0.15 0.03 5 6 0.01 -0.02 -0.01 -0.01 -0.02 0.01 -0.04 0.00 -0.05 6 1 -0.29 0.06 0.15 -0.02 -0.12 -0.20 0.20 0.11 0.18 7 1 -0.09 0.29 -0.08 0.02 0.19 0.18 0.09 -0.01 0.27 8 1 0.14 -0.07 0.13 0.21 0.23 -0.17 0.23 -0.07 0.15 9 6 0.02 -0.01 0.01 0.02 0.02 -0.01 -0.02 0.04 0.04 10 1 0.13 -0.12 -0.09 -0.18 -0.25 0.17 0.16 -0.21 -0.11 11 1 -0.13 0.24 -0.19 0.07 0.08 0.21 -0.02 -0.24 -0.16 12 1 -0.31 0.00 0.03 -0.15 -0.10 -0.19 0.08 -0.11 -0.25 13 6 -0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.05 0.03 14 1 0.27 -0.03 0.16 0.21 0.14 -0.07 0.03 0.19 -0.21 15 1 -0.09 0.16 -0.10 0.07 0.18 0.30 -0.11 0.25 -0.10 16 1 0.22 -0.18 -0.18 -0.15 -0.13 0.12 0.07 0.27 -0.05 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 -- 1531.8680 1531.9315 1531.9905 Red. masses -- 1.0580 1.0580 1.0580 Frc consts -- 1.4628 1.4630 1.4630 IR Inten -- 53.4072 53.3893 53.3678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.01 0.00 -0.01 2 1 0.19 0.09 -0.18 -0.09 0.40 0.06 0.03 0.02 -0.02 3 1 -0.03 0.18 0.34 0.28 0.05 0.10 0.02 0.02 0.04 4 1 0.01 -0.26 0.27 -0.29 0.01 -0.15 0.00 -0.02 0.02 5 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.02 6 1 -0.09 0.07 0.14 -0.32 -0.03 -0.02 0.14 -0.15 -0.28 7 1 -0.04 0.04 -0.10 -0.08 0.41 0.05 0.09 0.00 0.24 8 1 -0.01 -0.11 0.12 0.30 0.08 0.03 0.09 0.25 -0.23 9 6 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.00 10 1 -0.19 0.06 0.16 0.17 0.07 -0.14 0.10 0.33 -0.11 11 1 0.14 -0.19 0.25 -0.10 0.07 -0.21 0.00 -0.24 -0.13 12 1 0.24 -0.04 -0.11 -0.08 0.07 0.15 0.31 0.10 0.19 13 6 -0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.02 0.00 0.00 14 1 0.21 0.17 -0.10 -0.01 0.10 -0.12 0.34 -0.01 0.16 15 1 0.08 0.17 0.32 0.07 0.01 0.18 -0.09 0.25 -0.05 16 1 -0.17 -0.16 0.15 -0.16 0.02 0.13 0.19 -0.24 -0.16 17 7 -0.01 0.00 -0.05 0.01 -0.05 0.00 -0.05 -0.01 0.01 34 35 36 A A A Frequencies -- 3087.0572 3087.0799 3087.1069 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7849 5.7850 5.7851 IR Inten -- 1.0651 1.0655 1.0662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 2 1 0.22 0.01 0.27 -0.18 -0.01 -0.22 -0.13 -0.01 -0.15 3 1 -0.02 0.31 -0.16 0.02 -0.26 0.13 0.01 -0.18 0.09 4 1 0.09 -0.25 -0.22 -0.08 0.22 0.19 -0.05 0.14 0.13 5 6 0.01 0.00 0.01 0.02 0.00 0.03 0.01 0.00 0.01 6 1 0.00 0.18 -0.09 0.00 0.39 -0.19 0.00 0.11 -0.06 7 1 -0.19 -0.05 0.08 -0.39 -0.09 0.17 -0.12 -0.03 0.05 8 1 0.06 -0.15 -0.13 0.13 -0.31 -0.27 0.04 -0.10 -0.09 9 6 0.00 0.01 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 10 1 -0.13 0.00 -0.14 -0.14 0.00 -0.16 0.27 0.01 0.30 11 1 0.17 0.05 -0.06 0.21 0.05 -0.08 -0.36 -0.10 0.14 12 1 0.00 -0.18 0.10 0.00 -0.19 0.11 -0.01 0.35 -0.19 13 6 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 14 1 -0.10 0.25 0.24 0.02 -0.05 -0.05 -0.09 0.23 0.22 15 1 0.33 0.07 -0.12 -0.07 -0.01 0.03 0.31 0.07 -0.12 16 1 -0.24 -0.02 -0.27 0.06 0.01 0.07 -0.22 -0.02 -0.25 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 -- 3095.6117 3188.2856 3188.2974 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8295 6.6407 6.6408 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.01 0.03 0.05 -0.01 0.01 -0.01 2 1 -0.18 -0.01 -0.22 -0.27 -0.01 -0.33 0.04 0.00 0.05 3 1 0.01 -0.26 0.13 0.00 -0.02 0.02 0.01 -0.12 0.06 4 1 -0.08 0.21 0.19 0.12 -0.33 -0.29 0.02 -0.05 -0.05 5 6 -0.02 0.00 -0.02 0.04 0.00 -0.03 -0.02 0.05 0.01 6 1 0.00 -0.26 0.13 0.01 -0.11 0.05 0.00 -0.28 0.15 7 1 0.26 0.06 -0.11 -0.37 -0.09 0.15 0.07 0.03 -0.03 8 1 -0.09 0.20 0.18 -0.08 0.21 0.18 0.12 -0.29 -0.26 9 6 -0.01 0.02 0.02 -0.05 -0.02 0.00 0.02 -0.03 0.04 10 1 -0.19 -0.01 -0.22 0.19 0.00 0.22 -0.25 -0.01 -0.28 11 1 0.26 0.07 -0.10 0.39 0.10 -0.15 0.07 0.01 -0.02 12 1 0.01 -0.25 0.14 -0.01 0.13 -0.07 0.00 0.39 -0.21 13 6 0.00 -0.02 0.01 0.00 -0.01 -0.02 0.01 -0.03 -0.05 14 1 -0.08 0.20 0.19 -0.05 0.11 0.11 -0.13 0.32 0.31 15 1 0.26 0.06 -0.10 -0.02 -0.01 0.01 -0.15 -0.03 0.05 16 1 -0.19 -0.02 -0.22 0.09 0.01 0.10 0.21 0.02 0.23 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 -- 3188.3656 3189.1891 3189.2457 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6410 6.6526 6.6527 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 -0.01 -0.01 -0.04 0.01 -0.04 0.01 2 1 -0.17 -0.01 -0.20 0.24 0.01 0.29 -0.07 -0.01 -0.09 3 1 -0.02 0.43 -0.22 0.00 -0.09 0.04 -0.02 0.34 -0.18 4 1 -0.05 0.15 0.15 -0.08 0.21 0.18 -0.07 0.19 0.18 5 6 0.02 0.04 -0.02 0.03 0.02 -0.03 -0.02 0.04 0.01 6 1 0.00 -0.33 0.16 0.01 -0.28 0.13 0.00 -0.23 0.12 7 1 -0.24 -0.05 0.10 -0.36 -0.08 0.15 0.11 0.03 -0.04 8 1 0.04 -0.07 -0.07 -0.02 0.07 0.05 0.12 -0.27 -0.24 9 6 0.02 0.01 0.00 -0.02 -0.03 0.03 -0.04 0.00 -0.02 10 1 -0.06 0.00 -0.07 -0.07 -0.01 -0.06 0.28 0.01 0.31 11 1 -0.19 -0.05 0.07 0.28 0.07 -0.10 0.26 0.07 -0.10 12 1 0.01 -0.10 0.06 -0.01 0.35 -0.19 -0.01 -0.11 0.06 13 6 -0.06 0.00 0.00 0.00 0.02 0.04 0.05 0.00 0.00 14 1 0.02 -0.08 -0.08 0.11 -0.26 -0.25 -0.02 0.08 0.08 15 1 0.43 0.09 -0.16 0.08 0.02 -0.02 -0.37 -0.08 0.14 16 1 0.23 0.02 0.27 -0.19 -0.02 -0.21 -0.19 -0.02 -0.22 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 -- 3194.2381 3194.2694 3194.2892 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6655 6.6656 6.6657 IR Inten -- 0.7922 0.7924 0.7913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.03 0.01 -0.03 0.01 -0.02 0.02 -0.04 2 1 0.16 0.00 0.19 -0.09 -0.01 -0.11 0.26 0.02 0.31 3 1 -0.01 0.19 -0.11 -0.01 0.27 -0.14 0.01 -0.30 0.15 4 1 -0.13 0.34 0.31 -0.03 0.09 0.09 -0.02 0.05 0.03 5 6 0.03 -0.04 -0.02 -0.03 -0.04 0.03 -0.01 0.02 0.01 6 1 0.00 0.20 -0.11 -0.01 0.38 -0.19 0.00 -0.08 0.04 7 1 -0.20 -0.05 0.08 0.39 0.09 -0.16 0.10 0.03 -0.04 8 1 -0.14 0.33 0.30 0.00 -0.01 0.00 0.05 -0.13 -0.11 9 6 0.00 0.00 0.00 -0.03 -0.04 0.03 -0.05 0.01 -0.03 10 1 0.02 0.00 0.03 -0.01 -0.01 0.00 0.33 0.01 0.37 11 1 0.01 0.00 0.00 0.39 0.10 -0.14 0.23 0.06 -0.09 12 1 0.00 0.00 0.00 -0.01 0.38 -0.21 0.00 -0.21 0.11 13 6 0.01 -0.02 -0.05 -0.03 0.00 0.01 -0.05 -0.01 -0.02 14 1 -0.13 0.33 0.32 0.04 -0.10 -0.10 -0.02 0.03 0.03 15 1 -0.20 -0.04 0.07 0.27 0.06 -0.10 0.32 0.07 -0.12 16 1 0.17 0.01 0.19 0.08 0.01 0.10 0.27 0.02 0.31 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 -- 390.90316 390.90347 390.91636 X -0.64179 0.76663 0.01978 Y 0.76688 0.64165 0.01370 Z 0.00218 -0.02396 0.99971 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61685 4.61685 4.61669 Zero-point vibrational energy 430835.0 (Joules/Mol) 102.97204 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 263.90 415.66 416.35 417.08 519.32 (Kelvin) 519.54 655.73 655.93 656.03 1058.45 1351.72 1352.07 1352.18 1549.14 1549.35 1549.41 1702.95 1703.16 1878.31 1878.41 1878.54 2093.04 2093.21 2093.26 2139.18 2139.31 2139.40 2160.70 2160.79 2175.38 2204.01 2204.10 2204.19 4441.58 4441.61 4441.65 4453.89 4587.23 4587.24 4587.34 4588.53 4588.61 4595.79 4595.84 4595.86 Zero-point correction= 0.164096 (Hartree/Particle) Thermal correction to Energy= 0.170742 Thermal correction to Enthalpy= 0.171686 Thermal correction to Gibbs Free Energy= 0.135168 Sum of electronic and zero-point Energies= -214.017177 Sum of electronic and thermal Energies= -214.010532 Sum of electronic and thermal Enthalpies= -214.009587 Sum of electronic and thermal Free Energies= -214.046105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.142 24.850 76.858 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.594 Vibrational 105.365 18.888 12.440 Vibration 1 0.631 1.862 2.293 Vibration 2 0.685 1.694 1.480 Vibration 3 0.686 1.693 1.478 Vibration 4 0.686 1.693 1.475 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.552 1.117 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.671531D-62 -62.172934 -143.158471 Total V=0 0.202303D+14 13.306003 30.638205 Vib (Bot) 0.306163D-74 -74.514048 -171.574936 Vib (Bot) 1 0.109373D+01 0.038911 0.089595 Vib (Bot) 2 0.662340D+00 -0.178919 -0.411976 Vib (Bot) 3 0.661068D+00 -0.179754 -0.413899 Vib (Bot) 4 0.659722D+00 -0.180639 -0.415937 Vib (Bot) 5 0.507482D+00 -0.294580 -0.678295 Vib (Bot) 6 0.507214D+00 -0.294809 -0.678822 Vib (Bot) 7 0.374508D+00 -0.426539 -0.982142 Vib (Bot) 8 0.374347D+00 -0.426725 -0.982571 Vib (Bot) 9 0.374274D+00 -0.426811 -0.982768 Vib (V=0) 0.922337D+01 0.964890 2.221740 Vib (V=0) 1 0.170260D+01 0.231113 0.532157 Vib (V=0) 2 0.132988D+01 0.123811 0.285086 Vib (V=0) 3 0.132886D+01 0.123480 0.284322 Vib (V=0) 4 0.132779D+01 0.123129 0.283514 Vib (V=0) 5 0.121242D+01 0.083652 0.192616 Vib (V=0) 6 0.121223D+01 0.083584 0.192459 Vib (V=0) 7 0.112470D+01 0.051039 0.117521 Vib (V=0) 8 0.112461D+01 0.051001 0.117435 Vib (V=0) 9 0.112456D+01 0.050984 0.117396 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874899D+05 4.941958 11.379278 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064027 -0.000012594 0.000024143 2 1 0.000005881 -0.000000582 -0.000014109 3 1 -0.000005427 -0.000018641 0.000004239 4 1 0.000000519 0.000014335 0.000010548 5 6 -0.000044044 -0.000001249 0.000043595 6 1 -0.000000341 -0.000022000 0.000007033 7 1 -0.000016537 0.000003819 -0.000011501 8 1 0.000010983 0.000015584 0.000007413 9 6 -0.000011689 -0.000055181 -0.000050401 10 1 0.000014784 0.000002936 -0.000009258 11 1 -0.000018877 0.000009930 -0.000003798 12 1 -0.000001642 -0.000007820 0.000019947 13 6 -0.000002181 0.000061136 -0.000027864 14 1 0.000003780 0.000002144 0.000021174 15 1 -0.000018428 -0.000005436 -0.000004600 16 1 0.000013829 -0.000004254 -0.000018318 17 7 0.000005362 0.000017872 0.000001756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064027 RMS 0.000021801 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 --- 0.00128 0.00338 0.00339 0.00340 0.01072 Eigenvalues --- 0.01072 0.01714 0.01715 0.01715 0.05294 Eigenvalues --- 0.06374 0.06375 0.06376 0.06859 0.06861 Eigenvalues --- 0.06863 0.07900 0.07901 0.10819 0.10819 Eigenvalues --- 0.10820 0.11208 0.11208 0.11209 0.13243 Eigenvalues --- 0.13245 0.19572 0.19573 0.19575 0.23923 Eigenvalues --- 0.42123 0.42133 0.42135 0.61840 0.67024 Eigenvalues --- 0.67033 0.67036 0.77892 0.77894 0.77896 Eigenvalues --- 0.90592 0.90601 0.90603 0.94088 0.94089 Angle between quadratic step and forces= 71.42 degrees. Linear search not attempted -- first point. TrRot= 0.000008 0.000006 -0.000006 -0.000002 -0.000003 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.60414 0.00006 0.00000 0.00030 0.00031 -2.60383 Y1 0.58506 -0.00001 0.00000 -0.00004 -0.00003 0.58503 Z1 -1.00690 0.00002 0.00000 0.00001 0.00000 -1.00691 X2 -3.93363 0.00001 0.00000 0.00025 0.00026 -3.93337 Y2 0.62662 0.00000 0.00000 0.00040 0.00042 0.62704 Z2 0.56630 -0.00001 0.00000 -0.00009 -0.00011 0.56619 X3 -2.56040 -0.00001 0.00000 0.00025 0.00027 -2.56013 Y3 2.41961 -0.00002 0.00000 -0.00034 -0.00032 2.41929 Z3 -1.94327 0.00000 0.00000 -0.00046 -0.00048 -1.94374 X4 -3.14468 0.00000 0.00000 0.00008 0.00009 -3.14459 Y4 -0.88070 0.00001 0.00000 -0.00022 -0.00021 -0.88090 Z4 -2.34989 0.00001 0.00000 0.00036 0.00035 -2.34955 X5 1.86238 -0.00004 0.00000 -0.00014 -0.00012 1.86226 Y5 -0.06419 0.00000 0.00000 0.00000 0.00000 -0.06419 Z5 -2.15981 0.00004 0.00000 0.00015 0.00015 -2.15966 X6 1.87145 0.00000 0.00000 0.00000 0.00003 1.87148 Y6 1.77531 -0.00002 0.00000 -0.00006 -0.00006 1.77525 Z6 -3.08743 0.00001 0.00000 0.00016 0.00016 -3.08726 X7 3.73517 -0.00002 0.00000 -0.00015 -0.00014 3.73503 Y7 -0.48788 0.00000 0.00000 -0.00010 -0.00011 -0.48799 Z7 -1.41318 -0.00001 0.00000 -0.00002 -0.00002 -1.41320 X8 1.28672 0.00001 0.00000 -0.00008 -0.00007 1.28665 Y8 -1.52498 0.00002 0.00000 0.00016 0.00016 -1.52482 Z8 -3.49360 0.00001 0.00000 0.00003 0.00003 -3.49357 X9 0.77413 -0.00001 0.00000 -0.00004 -0.00003 0.77410 Y9 2.01644 -0.00006 0.00000 -0.00023 -0.00023 2.01622 Z9 1.86339 -0.00005 0.00000 -0.00011 -0.00011 1.86328 X10 -0.58196 0.00001 0.00000 0.00056 0.00056 -0.58140 Y10 2.04772 0.00000 0.00000 -0.00088 -0.00087 2.04685 Z10 3.41398 -0.00001 0.00000 0.00037 0.00036 3.41434 X11 2.65523 -0.00002 0.00000 0.00027 0.00027 2.65550 Y11 1.57636 0.00001 0.00000 0.00036 0.00036 1.57672 Z11 2.57898 0.00000 0.00000 -0.00071 -0.00070 2.57827 X12 0.79209 0.00000 0.00000 -0.00093 -0.00091 0.79118 Y12 3.83943 -0.00001 0.00000 0.00006 0.00006 3.83949 Z12 0.90389 0.00002 0.00000 0.00050 0.00050 0.90439 X13 -0.03238 0.00000 0.00000 -0.00009 -0.00009 -0.03247 Y13 -2.53732 0.00006 0.00000 0.00028 0.00028 -2.53703 Z13 1.30334 -0.00003 0.00000 -0.00009 -0.00009 1.30325 X14 -0.59254 0.00000 0.00000 0.00005 0.00004 -0.59250 Y14 -3.97887 0.00000 0.00000 0.00009 0.00010 -3.97877 Z14 -0.05768 0.00002 0.00000 0.00012 0.00011 -0.05757 X15 1.85512 -0.00002 0.00000 -0.00028 -0.00029 1.85483 Y15 -2.94118 -0.00001 0.00000 0.00011 0.00011 -2.94106 Z15 2.02340 0.00000 0.00000 0.00019 0.00019 2.02359 X16 -1.38232 0.00001 0.00000 -0.00023 -0.00024 -1.38255 Y16 -2.47126 0.00000 0.00000 0.00025 0.00026 -2.47100 Z16 2.85819 -0.00002 0.00000 -0.00029 -0.00030 2.85790 X17 -0.00003 0.00001 0.00000 0.00005 0.00006 0.00003 Y17 -0.00002 0.00002 0.00000 0.00005 0.00006 0.00003 Z17 0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00001 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-5.304563D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 17:46:29 2014.