Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66289/Gau-9097.inp -scrdir=/home/scan-user-1/run/66289/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9098. 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 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2962176.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5/1,2,3; 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; -------------------- (NMe4)+ freq 2 ecm10 -------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.36408 0.80253 1.22544 H -0.44042 1.50697 1.43767 H 0.49658 0.12195 2.06671 H 1.29149 1.34153 1.03099 C 1.10516 -0.98197 -0.30493 C -0.18447 0.93048 -1.17409 H 0.83289 -1.55553 -1.19116 H 2.02781 -0.4301 -0.48565 H 1.22999 -1.64923 0.54814 H 0.74754 1.46878 -1.34739 H -0.44521 0.34151 -2.05363 H -0.9852 1.63368 -0.94437 C -1.28467 -0.75092 0.25357 H -1.53872 -1.32706 -0.63643 H -1.14125 -1.41916 1.10289 H -2.0756 -0.03319 0.4721 N -0.00008 -0.00012 0.00003 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 0.364075 0.802531 1.225440 2 1 0 -0.440417 1.506974 1.437670 3 1 0 0.496581 0.121949 2.066705 4 1 0 1.291487 1.341534 1.030988 5 6 0 1.105164 -0.981972 -0.304926 6 6 0 -0.184465 0.930483 -1.174093 7 1 0 0.832893 -1.555527 -1.191160 8 1 0 2.027814 -0.430097 -0.485648 9 1 0 1.229988 -1.649233 0.548135 10 1 0 0.747540 1.468781 -1.347386 11 1 0 -0.445208 0.341507 -2.053629 12 1 0 -0.985199 1.633679 -0.944369 13 6 0 -1.284669 -0.750924 0.253568 14 1 0 -1.538715 -1.327058 -0.636429 15 1 0 -1.141254 -1.419159 1.102895 16 1 0 -2.075601 -0.033193 0.472101 17 7 0 -0.000077 -0.000123 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090178 0.000000 3 H 1.090173 1.786601 0.000000 4 H 1.090151 1.786687 1.786609 0.000000 5 C 2.464890 3.408858 2.685824 2.686645 0.000000 6 C 2.464757 2.686849 3.408859 2.685103 2.464970 7 H 3.408839 4.232136 3.679771 3.679839 1.090187 8 H 2.686116 3.680158 3.027199 2.445616 1.090188 9 H 2.686949 3.680104 2.445614 3.030118 1.090198 10 H 2.685213 3.028075 3.678716 2.443099 2.687156 11 H 3.408779 3.680694 4.232295 3.678454 2.685742 12 H 2.686898 2.446825 3.680702 3.028314 3.408832 13 C 2.464978 2.685696 2.687420 3.408716 2.465076 14 H 3.409152 3.679658 3.680895 4.232222 2.686834 15 H 2.686436 3.027458 2.446722 3.680330 2.686910 16 H 2.686629 2.445049 3.030338 3.679607 3.408991 17 N 1.509469 2.128863 2.129021 2.128629 1.509497 6 7 8 9 10 6 C 0.000000 7 H 2.686178 0.000000 8 H 2.686878 1.786666 0.000000 9 H 3.409059 1.786508 1.786484 0.000000 10 H 1.090151 3.029543 2.446923 3.680729 0.000000 11 H 1.090167 2.444613 3.028164 3.679471 1.786666 12 H 1.090153 3.679320 3.680740 4.232273 1.786616 13 C 2.464913 2.686763 3.409093 2.686490 3.408815 14 H 2.686925 2.446313 3.680680 3.028647 3.680915 15 H 3.408950 3.029611 3.680313 2.446116 4.232212 16 H 2.686079 3.680119 4.232355 3.680256 3.679210 17 N 1.509498 2.128861 2.129108 2.129095 2.128880 11 12 13 14 15 11 H 0.000000 12 H 1.786549 0.000000 13 C 2.687240 2.685343 0.000000 14 H 2.447105 3.027734 1.090213 0.000000 15 H 3.680770 3.679057 1.090166 1.786535 0.000000 16 H 3.029504 2.444141 1.090169 1.786385 1.786563 17 N 2.128933 2.128769 1.509358 2.129141 2.128912 16 17 16 H 0.000000 17 N 2.128790 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363029 -0.802754 1.225604 2 1 0 0.441910 -1.506827 1.437366 3 1 0 -0.495398 -0.122270 2.066970 4 1 0 -1.290293 -1.342186 1.031634 5 6 0 -1.105792 0.981464 -0.304282 6 6 0 0.184264 -0.930346 -1.174233 7 1 0 -0.834275 1.555185 -1.190640 8 1 0 -2.028281 0.429162 -0.484525 9 1 0 -1.230466 1.648630 0.548875 10 1 0 -0.747582 -1.469076 -1.347041 11 1 0 0.444250 -0.341211 -2.053886 12 1 0 0.985454 -1.633175 -0.944975 13 6 0 1.284453 0.751519 0.252900 14 1 0 1.537743 1.327810 -0.637211 15 1 0 1.141186 1.419650 1.102333 16 1 0 2.075842 0.034151 0.470972 17 7 0 0.000077 0.000123 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176962 4.6173697 4.6169290 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0877588448 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. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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=43614093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181273836 A.U. after 12 cycles Convg = 0.4501D-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 1.79D+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 1.97D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.64D-03 9.66D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.78D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.73D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.43D-13 1.31D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.35D-16 2.74D-09. Inverted reduced A of dimension 268 with in-core refinement. Isotropic polarizability for W= 0.000000 47.62 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. ********************************************************************** 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 -- -14.64879 -10.41435 -10.41435 -10.41434 -10.41433 Alpha occ. eigenvalues -- -1.19643 -0.92557 -0.92555 -0.92553 -0.80745 Alpha occ. eigenvalues -- -0.69897 -0.69895 -0.69892 -0.62248 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58035 -0.58034 -0.57939 -0.57932 Alpha occ. eigenvalues -- -0.57930 Alpha virt. eigenvalues -- -0.13303 -0.06863 -0.06665 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02633 -0.02631 -0.02630 -0.01163 -0.01160 Alpha virt. eigenvalues -- -0.00429 -0.00427 -0.00424 0.03886 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29163 0.29165 0.29167 0.29678 Alpha virt. eigenvalues -- 0.29681 0.37130 0.44839 0.44841 0.44845 Alpha virt. eigenvalues -- 0.54821 0.54825 0.54828 0.62475 0.62478 Alpha virt. eigenvalues -- 0.62483 0.67847 0.67851 0.67856 0.67966 Alpha virt. eigenvalues -- 0.73001 0.73114 0.73118 0.73120 0.73825 Alpha virt. eigenvalues -- 0.73826 0.77913 0.77915 0.77919 1.03588 Alpha virt. eigenvalues -- 1.03591 1.27484 1.27492 1.27510 1.30284 Alpha virt. eigenvalues -- 1.30286 1.30288 1.58819 1.61875 1.61876 Alpha virt. eigenvalues -- 1.61884 1.63903 1.63908 1.69266 1.69278 Alpha virt. eigenvalues -- 1.69287 1.82217 1.82224 1.82230 1.83658 Alpha virt. eigenvalues -- 1.86846 1.86855 1.86859 1.90599 1.91308 Alpha virt. eigenvalues -- 1.91315 1.91325 1.92357 1.92360 2.10495 Alpha virt. eigenvalues -- 2.10499 2.10501 2.21817 2.21823 2.21827 Alpha virt. eigenvalues -- 2.40719 2.40726 2.44136 2.44139 2.44143 Alpha virt. eigenvalues -- 2.47229 2.47822 2.47836 2.47848 2.66400 Alpha virt. eigenvalues -- 2.66406 2.66410 2.71260 2.71267 2.75265 Alpha virt. eigenvalues -- 2.75268 2.75280 2.95982 3.03752 3.03760 Alpha virt. eigenvalues -- 3.03769 3.20519 3.20521 3.20524 3.23320 Alpha virt. eigenvalues -- 3.23325 3.23330 3.32444 3.32447 3.96319 Alpha virt. eigenvalues -- 4.31128 4.33169 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928727 0.390121 0.390120 0.390135 -0.045954 -0.045928 2 H 0.390121 0.499900 -0.023036 -0.023026 0.003863 -0.002982 3 H 0.390120 -0.023036 0.499872 -0.023031 -0.002988 0.003862 4 H 0.390135 -0.023026 -0.023031 0.499920 -0.002991 -0.003005 5 C -0.045954 0.003863 -0.002988 -0.002991 4.928745 -0.045893 6 C -0.045928 -0.002982 0.003862 -0.003005 -0.045893 4.928603 7 H 0.003864 -0.000192 0.000011 0.000010 0.390107 -0.002999 8 H -0.002986 0.000011 -0.000391 0.003156 0.390117 -0.002983 9 H -0.002993 0.000010 0.003158 -0.000387 0.390114 0.003861 10 H -0.003003 -0.000390 0.000011 0.003170 -0.002981 0.390132 11 H 0.003863 0.000010 -0.000192 0.000011 -0.002998 0.390117 12 H -0.002983 0.003148 0.000010 -0.000389 0.003863 0.390124 13 C -0.045915 -0.002989 -0.002983 0.003864 -0.045906 -0.045912 14 H 0.003861 0.000011 0.000010 -0.000192 -0.002987 -0.002982 15 H -0.002983 -0.000391 0.003150 0.000011 -0.002987 0.003862 16 H -0.003000 0.003161 -0.000387 0.000010 0.003862 -0.003001 17 N 0.240637 -0.028852 -0.028829 -0.028861 0.240695 0.240647 7 8 9 10 11 12 1 C 0.003864 -0.002986 -0.002993 -0.003003 0.003863 -0.002983 2 H -0.000192 0.000011 0.000010 -0.000390 0.000010 0.003148 3 H 0.000011 -0.000391 0.003158 0.000011 -0.000192 0.000010 4 H 0.000010 0.003156 -0.000387 0.003170 0.000011 -0.000389 5 C 0.390107 0.390117 0.390114 -0.002981 -0.002998 0.003863 6 C -0.002999 -0.002983 0.003861 0.390132 0.390117 0.390124 7 H 0.499907 -0.023026 -0.023035 -0.000388 0.003163 0.000011 8 H -0.023026 0.499877 -0.023045 0.003145 -0.000389 0.000010 9 H -0.023035 -0.023045 0.499874 0.000010 0.000011 -0.000192 10 H -0.000388 0.003145 0.000010 0.499907 -0.023026 -0.023038 11 H 0.003163 -0.000389 0.000011 -0.023026 0.499894 -0.023038 12 H 0.000011 0.000010 -0.000192 -0.023038 -0.023038 0.499943 13 C -0.002986 0.003860 -0.002988 0.003862 -0.002979 -0.002997 14 H 0.003153 0.000011 -0.000389 0.000010 0.003147 -0.000390 15 H -0.000388 0.000010 0.003155 -0.000192 0.000009 0.000011 16 H 0.000010 -0.000192 0.000011 0.000011 -0.000388 0.003167 17 N -0.028846 -0.028830 -0.028824 -0.028848 -0.028837 -0.028855 13 14 15 16 17 1 C -0.045915 0.003861 -0.002983 -0.003000 0.240637 2 H -0.002989 0.000011 -0.000391 0.003161 -0.028852 3 H -0.002983 0.000010 0.003150 -0.000387 -0.028829 4 H 0.003864 -0.000192 0.000011 0.000010 -0.028861 5 C -0.045906 -0.002987 -0.002987 0.003862 0.240695 6 C -0.045912 -0.002982 0.003862 -0.003001 0.240647 7 H -0.002986 0.003153 -0.000388 0.000010 -0.028846 8 H 0.003860 0.000011 0.000010 -0.000192 -0.028830 9 H -0.002988 -0.000389 0.003155 0.000011 -0.028824 10 H 0.003862 0.000010 -0.000192 0.000011 -0.028848 11 H -0.002979 0.003147 0.000009 -0.000388 -0.028837 12 H -0.002997 -0.000390 0.000011 0.003167 -0.028855 13 C 4.928682 0.390107 0.390123 0.390121 0.240703 14 H 0.390107 0.499884 -0.023035 -0.023053 -0.028822 15 H 0.390123 -0.023035 0.499873 -0.023028 -0.028839 16 H 0.390121 -0.023053 -0.023028 0.499930 -0.028845 17 N 0.240703 -0.028822 -0.028839 -0.028845 6.780460 Mulliken atomic charges: 1 1 C -0.195582 2 H 0.181623 3 H 0.181632 4 H 0.181596 5 C -0.195680 6 C -0.195522 7 H 0.181623 8 H 0.181646 9 H 0.181650 10 H 0.181607 11 H 0.181623 12 H 0.181597 13 C -0.195666 14 H 0.181657 15 H 0.181638 16 H 0.181612 17 N -0.397054 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349269 5 C 0.349239 6 C 0.349305 13 C 0.349241 17 N -0.397054 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.190940 2 H 0.049967 3 H 0.049995 4 H 0.049955 5 C 0.190876 6 C 0.190752 7 H 0.049921 8 H 0.049929 9 H 0.049994 10 H 0.049978 11 H 0.049957 12 H 0.049949 13 C 0.190825 14 H 0.049964 15 H 0.049953 16 H 0.049927 17 N -0.362882 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340857 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.340720 6 C 0.340636 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.340669 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 N -0.362882 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 447.1271 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0003 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8356 YY= -25.8385 ZZ= -25.8398 XY= 0.0001 XZ= -0.0006 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0024 YY= -0.0005 ZZ= -0.0019 XY= 0.0001 XZ= -0.0006 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2752 YYY= 0.0226 ZZZ= 0.0777 XYY= -0.1581 XXY= 0.8578 XXZ= 0.0639 XZZ= -0.1162 YZZ= -0.8714 YYZ= -0.1411 XYZ= 0.4205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.1172 YYYY= -180.6768 ZZZZ= -173.3306 XXXY= 1.2296 XXXZ= 3.6498 YYYX= -1.8950 YYYZ= 0.5513 ZZZX= -3.7944 ZZZY= 0.0478 XXYY= -54.3269 XXZZ= -61.6401 YYZZ= -54.0703 XXYZ= -0.5952 YYXZ= 0.1409 ZZXY= 0.6667 N-N= 2.130877588448D+02 E-N=-9.116360791229D+02 KE= 2.120117841218D+02 Exact polarizability: 47.618 -0.001 47.615 -0.002 0.000 47.615 Approx polarizability: 63.542 -0.001 63.538 -0.003 0.001 63.539 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 --- -21.2276 0.0006 0.0007 0.0007 10.4657 18.4688 Low frequencies --- 184.1482 286.9489 288.1316 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 -- 184.1448 286.9486 288.1189 Red. masses -- 1.0079 1.0332 1.0332 Frc consts -- 0.0201 0.0501 0.0505 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 0.02 0.01 0.01 -0.01 0.02 0.01 2 1 0.12 0.19 0.16 0.04 0.02 0.01 -0.05 -0.03 -0.01 3 1 -0.27 0.02 -0.06 0.02 0.02 0.01 0.05 0.03 0.01 4 1 0.15 -0.22 -0.10 0.03 -0.01 0.03 -0.05 0.08 0.04 5 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.03 6 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.02 7 1 -0.13 -0.19 -0.17 0.16 0.27 0.24 0.12 0.14 0.10 8 1 -0.06 0.01 0.28 0.08 -0.04 -0.39 0.06 -0.01 -0.24 9 1 0.19 0.18 -0.11 -0.29 -0.27 0.17 -0.15 -0.12 0.05 10 1 -0.09 0.21 -0.18 -0.14 0.28 -0.23 0.06 -0.17 0.15 11 1 0.29 -0.03 0.07 0.37 -0.06 0.09 -0.19 -0.02 -0.04 12 1 -0.20 -0.19 0.12 -0.28 -0.26 0.17 0.14 0.11 -0.05 13 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 14 1 -0.15 0.23 0.10 -0.01 -0.01 -0.04 -0.25 0.37 0.17 15 1 0.09 -0.21 0.18 0.00 0.03 -0.04 0.15 -0.36 0.30 16 1 0.07 -0.01 -0.28 0.00 0.02 -0.02 0.11 -0.03 -0.47 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 -- 292.1873 360.0130 361.8181 Red. masses -- 1.0332 2.3418 2.3465 Frc consts -- 0.0520 0.1788 0.1810 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.11 -0.09 -0.09 0.13 -0.11 -0.04 2 1 -0.22 -0.34 -0.29 -0.16 -0.15 -0.10 0.21 -0.07 -0.20 3 1 0.48 -0.05 0.11 -0.18 -0.19 -0.02 0.16 -0.22 0.05 4 1 -0.26 0.39 0.17 -0.11 -0.04 -0.26 0.15 -0.17 0.00 5 6 -0.01 -0.02 -0.01 0.05 0.10 0.13 0.11 0.08 -0.11 6 6 0.03 0.00 0.00 0.09 -0.11 0.10 -0.15 -0.08 0.04 7 1 -0.10 -0.15 -0.12 0.05 0.18 0.18 0.27 0.00 -0.12 8 1 -0.04 -0.03 0.17 -0.02 0.23 0.15 0.05 0.19 -0.17 9 1 0.09 0.10 -0.09 0.20 0.02 0.21 0.11 0.15 -0.16 10 1 -0.02 0.13 -0.14 0.13 -0.18 0.11 -0.22 0.00 0.19 11 1 0.23 -0.02 0.05 0.14 -0.23 0.04 -0.18 -0.19 -0.04 12 1 -0.10 -0.11 0.10 0.11 -0.04 0.27 -0.20 -0.15 0.02 13 6 -0.01 0.02 0.01 -0.04 0.10 -0.14 -0.09 0.11 0.10 14 1 -0.07 0.10 0.04 -0.19 0.06 -0.21 -0.07 0.18 0.15 15 1 0.00 -0.05 0.06 -0.01 0.16 -0.18 -0.27 0.07 0.11 16 1 0.02 0.03 -0.08 0.06 0.20 -0.17 -0.01 0.21 0.17 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 -- 454.3466 455.4813 456.4083 Red. masses -- 2.3605 2.3643 2.3657 Frc consts -- 0.2871 0.2890 0.2903 IR Inten -- 0.2429 0.2414 0.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.10 0.01 -0.05 -0.03 0.17 -0.07 0.11 -0.05 2 1 0.19 0.19 0.00 -0.07 -0.02 0.26 -0.20 0.04 0.18 3 1 0.22 0.23 -0.08 -0.02 0.10 0.07 -0.12 0.25 -0.16 4 1 0.10 0.01 0.27 -0.08 -0.01 0.24 -0.12 0.22 -0.10 5 6 -0.02 0.12 0.07 0.15 -0.01 -0.02 0.07 -0.11 0.11 6 6 0.10 -0.11 -0.08 0.03 0.07 -0.11 -0.08 -0.09 -0.11 7 1 -0.03 0.22 0.13 0.34 -0.07 0.00 -0.11 0.01 0.14 8 1 -0.13 0.28 0.11 0.06 0.18 -0.09 0.08 -0.15 0.19 9 1 0.19 0.01 0.19 0.21 0.05 -0.05 0.12 -0.21 0.20 10 1 0.18 -0.21 -0.17 0.05 0.08 -0.27 -0.18 0.02 0.04 11 1 0.18 -0.13 -0.08 0.01 0.32 0.05 -0.15 -0.12 -0.15 12 1 0.15 0.00 0.09 0.06 0.06 -0.28 -0.13 -0.19 -0.22 13 6 -0.14 -0.09 0.06 -0.12 0.04 -0.08 0.02 0.12 0.08 14 1 0.02 0.00 0.16 -0.32 0.01 -0.16 0.03 0.21 0.15 15 1 -0.24 -0.17 0.10 -0.16 0.10 -0.14 -0.24 0.05 0.09 16 1 -0.17 -0.11 0.12 0.04 0.21 -0.10 0.11 0.25 0.18 17 7 -0.08 -0.04 -0.11 -0.02 -0.13 0.06 0.12 -0.05 -0.07 10 11 12 A A A Frequencies -- 735.7747 939.1997 939.5924 Red. masses -- 4.0028 2.6870 2.6867 Frc consts -- 1.2768 1.3965 1.3975 IR Inten -- 0.0000 21.9305 21.7410 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 -0.21 -0.07 -0.12 0.19 -0.04 -0.03 -0.04 2 1 0.05 0.14 -0.20 0.01 -0.07 0.06 0.10 0.13 -0.04 3 1 0.06 0.12 -0.21 -0.03 -0.10 0.18 0.15 0.18 -0.18 4 1 0.07 0.13 -0.20 -0.05 -0.12 0.13 -0.05 -0.16 0.36 5 6 0.19 -0.17 0.05 0.12 -0.06 -0.01 0.02 -0.09 -0.02 6 6 -0.03 0.16 0.20 0.00 0.08 0.00 -0.07 0.09 0.12 7 1 0.18 -0.16 0.06 -0.23 0.14 0.00 0.12 0.02 0.09 8 1 0.19 -0.15 0.05 0.17 -0.19 0.14 -0.20 0.27 -0.01 9 1 0.18 -0.16 0.04 0.11 -0.20 0.10 0.32 -0.17 0.09 10 1 -0.02 0.15 0.19 -0.01 0.02 0.21 0.10 -0.12 -0.16 11 1 -0.03 0.14 0.20 0.05 -0.29 -0.24 0.06 0.11 0.17 12 1 -0.04 0.16 0.19 -0.07 0.10 0.28 0.02 0.23 0.23 13 6 -0.22 -0.13 -0.04 -0.06 0.00 -0.06 0.20 0.11 0.01 14 1 -0.21 -0.13 -0.03 0.31 0.12 0.12 0.22 0.16 0.05 15 1 -0.21 -0.13 -0.05 -0.11 -0.16 0.05 -0.01 0.01 0.05 16 1 -0.21 -0.12 -0.04 -0.26 -0.18 0.04 0.14 0.06 0.07 17 7 0.00 0.00 0.00 0.02 0.16 -0.18 -0.16 -0.12 -0.12 13 14 15 A A A Frequencies -- 940.5407 1075.6294 1077.0989 Red. masses -- 2.6851 1.1941 1.1939 Frc consts -- 1.3995 0.8140 0.8161 IR Inten -- 21.6820 0.0046 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.03 0.00 0.02 0.01 -0.07 -0.02 -0.03 2 1 -0.14 -0.16 0.36 0.00 -0.01 -0.08 0.17 0.22 -0.13 3 1 -0.02 0.20 -0.20 -0.04 -0.10 0.10 0.21 0.10 -0.09 4 1 -0.06 0.11 -0.01 0.03 0.00 -0.09 -0.04 -0.23 0.39 5 6 -0.13 0.12 -0.08 -0.03 -0.05 -0.05 0.03 0.02 -0.03 6 6 0.02 0.11 0.15 0.06 -0.03 0.03 0.04 0.02 -0.01 7 1 -0.24 0.24 -0.03 0.04 0.16 0.10 -0.22 0.14 -0.03 8 1 -0.13 0.07 0.04 -0.25 0.28 0.04 0.09 -0.13 0.12 9 1 0.05 -0.06 0.09 0.36 -0.20 0.12 0.00 -0.12 0.07 10 1 -0.07 0.24 0.24 -0.12 0.25 0.14 -0.07 0.13 0.23 11 1 -0.10 0.08 0.10 -0.17 0.12 0.06 -0.07 -0.13 -0.14 12 1 -0.06 -0.07 -0.12 -0.02 -0.25 -0.35 -0.07 -0.11 -0.03 13 6 -0.02 -0.07 -0.04 -0.03 0.06 0.01 0.00 -0.02 0.08 14 1 -0.05 0.09 0.06 0.15 -0.08 -0.02 -0.37 -0.21 -0.15 15 1 -0.39 -0.14 -0.05 0.29 0.04 0.08 0.21 0.22 -0.08 16 1 0.18 0.19 0.10 -0.27 -0.23 -0.10 0.17 0.10 -0.14 17 7 0.17 -0.13 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1077.5382 1182.9908 1184.0907 Red. masses -- 1.1938 1.3064 1.3046 Frc consts -- 0.8167 1.0772 1.0777 IR Inten -- 0.0034 0.0010 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.03 0.05 0.04 0.04 0.06 -0.05 -0.02 2 1 -0.09 -0.09 0.35 -0.10 -0.15 -0.01 -0.10 -0.14 0.32 3 1 0.01 0.27 -0.30 -0.17 -0.15 0.17 -0.05 0.18 -0.22 4 1 -0.10 0.13 0.09 0.08 0.14 -0.32 -0.07 0.17 -0.03 5 6 -0.04 -0.03 0.05 -0.03 -0.05 -0.06 0.05 0.04 -0.05 6 6 0.02 0.05 -0.04 -0.04 0.05 -0.05 -0.07 -0.04 0.02 7 1 0.30 -0.21 0.03 -0.01 0.16 0.08 -0.29 0.19 -0.06 8 1 -0.11 0.16 -0.16 -0.20 0.20 0.06 0.14 -0.18 0.16 9 1 -0.02 0.18 -0.11 0.30 -0.19 0.09 -0.03 -0.15 0.09 10 1 -0.03 0.04 0.27 0.07 -0.17 0.02 0.07 -0.18 -0.30 11 1 0.01 -0.29 -0.27 0.13 -0.19 -0.16 0.08 0.17 0.21 12 1 -0.10 -0.01 0.19 -0.04 0.18 0.31 0.10 0.15 0.02 13 6 -0.02 0.03 0.02 0.01 -0.05 0.06 -0.04 0.05 0.05 14 1 0.03 -0.09 -0.05 -0.32 -0.13 -0.08 0.00 -0.16 -0.08 15 1 0.23 0.07 0.04 0.04 0.15 -0.09 0.34 0.13 0.06 16 1 -0.15 -0.13 -0.09 0.23 0.15 -0.07 -0.18 -0.16 -0.15 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 -- 1304.6347 1305.6118 1306.5204 Red. masses -- 2.0688 2.0711 2.0680 Frc consts -- 2.0747 2.0801 2.0799 IR Inten -- 1.1067 1.0974 1.0741 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.05 0.10 0.04 0.03 -0.04 0.08 0.06 2 1 -0.02 -0.08 0.08 -0.17 -0.26 0.05 0.01 0.01 -0.34 3 1 -0.08 0.09 -0.08 -0.29 -0.07 0.06 0.01 -0.20 0.28 4 1 -0.05 0.12 -0.09 0.06 0.21 -0.28 0.15 -0.18 -0.17 5 6 0.00 -0.05 0.08 0.08 0.05 0.02 -0.03 0.05 0.07 6 6 0.02 -0.07 0.08 0.10 0.04 0.01 -0.04 0.05 0.04 7 1 0.17 -0.17 0.05 -0.25 -0.04 -0.15 0.09 -0.25 -0.09 8 1 -0.05 0.11 -0.21 0.23 -0.21 0.07 0.13 -0.12 -0.19 9 1 -0.02 0.22 -0.14 -0.29 -0.04 0.03 -0.18 0.20 -0.07 10 1 -0.07 0.17 -0.23 -0.06 0.23 0.25 0.07 -0.11 -0.07 11 1 -0.14 0.23 0.23 -0.23 -0.09 -0.17 0.09 -0.07 0.00 12 1 0.14 -0.06 -0.31 -0.14 -0.27 -0.09 -0.01 0.08 0.03 13 6 0.02 -0.07 0.08 0.06 0.02 0.01 -0.05 0.07 0.07 14 1 -0.35 -0.10 -0.04 -0.07 0.01 -0.03 0.04 -0.27 -0.13 15 1 -0.01 0.24 -0.17 -0.08 0.01 0.00 0.34 0.13 0.08 16 1 0.27 0.15 -0.14 0.02 -0.02 0.01 -0.15 -0.15 -0.25 17 7 -0.03 0.15 -0.17 -0.20 -0.09 -0.04 0.09 -0.15 -0.14 22 23 24 A A A Frequencies -- 1453.0631 1454.2750 1456.2088 Red. masses -- 1.1443 1.1444 1.1446 Frc consts -- 1.4235 1.4261 1.4300 IR Inten -- 5.5008 5.2411 5.4985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.04 -0.07 2 1 -0.05 -0.04 0.04 -0.06 -0.05 0.08 -0.25 -0.15 0.37 3 1 -0.01 -0.06 0.05 -0.05 -0.08 0.05 -0.10 -0.37 0.26 4 1 0.02 -0.05 0.05 0.00 -0.02 0.08 0.03 -0.18 0.45 5 6 0.04 -0.03 0.01 -0.05 0.05 -0.01 -0.02 0.01 0.00 6 6 0.01 -0.05 -0.07 0.01 -0.01 -0.01 0.00 -0.01 -0.01 7 1 -0.25 0.12 0.02 0.33 -0.20 -0.04 0.13 -0.07 -0.01 8 1 -0.12 0.24 -0.05 0.19 -0.35 0.05 0.06 -0.12 -0.01 9 1 -0.22 0.13 -0.14 0.27 -0.17 0.20 0.12 -0.04 0.06 10 1 -0.22 0.22 0.36 -0.06 0.08 0.08 -0.04 0.04 0.04 11 1 -0.03 0.41 0.24 -0.04 0.11 0.05 0.00 0.08 0.05 12 1 0.07 0.20 0.45 0.01 0.03 0.10 0.03 0.05 0.06 13 6 -0.02 -0.01 0.00 -0.06 -0.04 -0.01 0.04 0.02 0.01 14 1 0.10 0.01 0.04 0.31 0.13 0.19 -0.25 -0.09 -0.14 15 1 0.13 0.03 0.00 0.36 0.13 -0.06 -0.26 -0.07 0.02 16 1 0.07 0.08 0.00 0.25 0.31 0.03 -0.17 -0.21 -0.04 17 7 0.01 -0.03 -0.02 -0.03 0.00 -0.02 0.01 0.02 -0.02 25 26 27 A A A Frequencies -- 1485.8070 1486.8417 1487.5193 Red. masses -- 1.0441 1.0439 1.0436 Frc consts -- 1.3581 1.3596 1.3606 IR Inten -- 0.0093 0.0003 0.0256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.03 -0.02 -0.03 0.01 -0.01 2 1 -0.06 -0.09 -0.07 0.23 0.29 0.13 -0.04 0.07 0.27 3 1 -0.05 0.05 -0.04 -0.04 -0.19 0.12 0.42 -0.03 0.09 4 1 0.04 -0.07 0.03 -0.21 0.33 0.02 0.10 -0.12 -0.25 5 6 0.01 0.02 0.02 0.00 0.01 0.02 0.02 0.02 -0.02 6 6 -0.03 0.00 0.00 0.00 0.03 -0.02 0.01 0.00 0.00 7 1 -0.17 -0.24 -0.20 -0.20 -0.11 -0.12 0.13 -0.18 -0.10 8 1 -0.02 0.14 -0.20 0.04 0.04 -0.29 -0.13 0.16 0.24 9 1 0.01 -0.17 0.16 0.15 -0.03 0.06 -0.30 -0.24 0.14 10 1 -0.08 0.01 0.24 0.16 -0.33 0.22 0.00 0.03 -0.07 11 1 0.40 -0.09 0.07 0.10 0.19 0.13 -0.09 0.00 -0.03 12 1 0.17 0.13 -0.27 -0.24 -0.25 -0.01 -0.01 0.00 0.05 13 6 0.02 -0.02 -0.02 0.00 -0.01 0.02 0.01 -0.02 0.02 14 1 -0.26 0.31 0.12 0.11 0.02 0.06 0.08 0.17 0.15 15 1 0.19 0.14 -0.11 -0.12 0.11 -0.10 -0.15 0.27 -0.24 16 1 -0.16 -0.11 0.29 0.02 -0.05 -0.20 -0.04 -0.15 -0.26 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 -- 1501.4272 1501.8720 1511.3409 Red. masses -- 1.0348 1.0348 1.1761 Frc consts -- 1.3744 1.3752 1.5827 IR Inten -- 0.0392 0.0436 0.0472 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 0.03 -0.05 2 1 -0.10 -0.06 0.13 -0.16 -0.24 -0.19 -0.16 -0.08 0.25 3 1 0.31 0.07 0.00 -0.14 0.14 -0.12 -0.04 -0.25 0.17 4 1 0.15 -0.19 -0.21 0.10 -0.20 0.11 0.03 -0.11 0.26 5 6 -0.02 -0.01 0.02 -0.01 -0.02 -0.01 0.04 -0.04 0.01 6 6 0.02 0.01 0.00 -0.01 0.02 -0.01 0.00 0.04 0.05 7 1 -0.16 0.09 0.03 0.15 0.25 0.21 -0.26 0.13 0.02 8 1 0.12 -0.12 -0.28 0.03 -0.13 0.21 -0.12 0.25 -0.06 9 1 0.29 0.15 -0.06 -0.03 0.20 -0.17 -0.19 0.12 -0.14 10 1 0.10 -0.10 -0.15 0.11 -0.26 0.22 0.13 -0.12 -0.23 11 1 -0.31 0.13 -0.01 0.18 0.13 0.13 -0.03 -0.23 -0.14 12 1 -0.20 -0.16 0.23 -0.15 -0.18 -0.11 -0.06 -0.11 -0.23 13 6 0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.05 -0.03 -0.01 14 1 -0.25 0.21 0.06 0.06 0.19 0.15 0.21 0.08 0.13 15 1 0.17 0.06 -0.03 -0.09 0.25 -0.21 0.29 0.06 -0.02 16 1 -0.14 -0.08 0.28 -0.05 -0.13 -0.19 0.17 0.24 0.06 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 -- 1530.9972 1531.7560 1532.3116 Red. masses -- 1.0585 1.0579 1.0580 Frc consts -- 1.4618 1.4625 1.4637 IR Inten -- 53.4567 53.2891 53.4017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 2 1 0.22 0.26 0.07 0.09 0.12 0.06 -0.03 0.08 0.33 3 1 -0.09 -0.20 0.14 0.01 -0.09 0.06 0.42 -0.05 0.11 4 1 -0.19 0.31 0.02 -0.07 0.13 -0.03 0.09 -0.06 -0.30 5 6 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.00 6 6 0.00 0.01 0.01 -0.01 -0.02 0.01 -0.02 0.00 -0.01 7 1 0.27 0.14 0.16 -0.14 0.23 0.12 0.06 0.16 0.13 8 1 -0.03 -0.07 0.36 0.13 -0.18 -0.18 0.07 -0.14 0.06 9 1 -0.21 0.09 -0.11 0.25 0.23 -0.14 0.05 0.15 -0.12 10 1 0.01 -0.01 -0.01 -0.17 0.32 -0.10 -0.03 -0.06 0.31 11 1 -0.03 0.02 0.01 0.04 -0.24 -0.13 0.38 -0.01 0.10 12 1 -0.02 -0.01 0.04 0.27 0.28 -0.04 0.08 0.01 -0.28 13 6 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.01 0.00 14 1 -0.29 0.22 0.05 0.11 0.17 0.15 0.02 -0.18 -0.12 15 1 0.26 0.07 -0.03 -0.13 0.24 -0.21 0.03 -0.18 0.16 16 1 -0.16 -0.08 0.33 -0.06 -0.15 -0.23 0.10 0.14 0.07 17 7 0.01 -0.03 -0.04 -0.01 -0.04 0.03 -0.05 0.01 -0.02 34 35 36 A A A Frequencies -- 3087.1641 3087.6158 3087.9351 Red. masses -- 1.0303 1.0302 1.0303 Frc consts -- 5.7854 5.7868 5.7883 IR Inten -- 1.0598 1.0689 1.0693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.03 2 1 0.06 -0.05 0.01 -0.04 0.03 -0.01 -0.36 0.31 -0.09 3 1 -0.01 0.06 0.07 0.01 -0.04 -0.05 0.06 -0.30 -0.36 4 1 -0.08 -0.05 -0.02 0.04 0.02 0.01 0.41 0.23 0.09 5 6 -0.03 0.03 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 0.01 0.01 7 1 -0.13 -0.25 0.40 0.02 0.05 -0.07 0.02 0.03 -0.05 8 1 0.41 0.25 0.08 -0.08 -0.05 -0.02 -0.07 -0.04 -0.01 9 1 0.05 -0.30 -0.39 -0.01 0.05 0.07 -0.01 0.05 0.06 10 1 -0.11 -0.06 -0.02 0.35 0.20 0.06 -0.22 -0.13 -0.04 11 1 0.03 0.07 -0.10 -0.10 -0.23 0.33 0.06 0.14 -0.20 12 1 0.09 -0.08 0.03 -0.30 0.26 -0.09 0.19 -0.16 0.06 13 6 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.00 14 1 0.06 0.14 -0.22 0.09 0.21 -0.32 0.04 0.09 -0.15 15 1 -0.04 0.16 0.21 -0.06 0.24 0.30 -0.03 0.11 0.15 16 1 0.18 -0.17 0.05 0.28 -0.26 0.08 0.13 -0.12 0.04 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 -- 3096.1110 3188.5783 3188.7179 Red. masses -- 1.0325 1.1091 1.1089 Frc consts -- 5.8313 6.6435 6.6430 IR Inten -- 0.0012 0.0007 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.02 0.01 0.00 0.03 0.02 0.02 2 1 0.23 -0.20 0.06 0.14 -0.12 0.04 -0.09 0.09 -0.02 3 1 -0.04 0.19 0.23 0.00 -0.02 -0.02 0.03 -0.16 -0.19 4 1 -0.26 -0.15 -0.06 0.14 0.08 0.03 -0.32 -0.18 -0.07 5 6 0.02 -0.02 0.00 0.01 -0.01 -0.06 -0.04 -0.05 -0.02 6 6 0.00 0.01 0.02 0.02 0.00 0.01 0.02 -0.01 0.01 7 1 0.07 0.15 -0.23 -0.12 -0.24 0.36 0.04 0.09 -0.16 8 1 -0.24 -0.15 -0.05 0.02 0.01 -0.01 0.48 0.30 0.09 9 1 -0.03 0.17 0.22 -0.05 0.29 0.37 -0.05 0.23 0.31 10 1 -0.25 -0.14 -0.04 -0.15 -0.08 -0.02 -0.11 -0.07 -0.02 11 1 0.07 0.16 -0.23 0.01 0.01 -0.01 0.02 0.05 -0.07 12 1 0.21 -0.18 0.06 -0.14 0.12 -0.04 -0.16 0.14 -0.05 13 6 -0.02 -0.01 0.00 -0.01 0.00 0.06 -0.02 0.03 -0.02 14 1 0.06 0.15 -0.23 0.10 0.25 -0.39 -0.06 -0.14 0.22 15 1 -0.04 0.17 0.22 0.07 -0.28 -0.35 0.01 -0.03 -0.05 16 1 0.20 -0.18 0.05 -0.02 0.01 0.01 0.24 -0.22 0.06 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 -- 3188.9220 3189.8992 3190.1635 Red. masses -- 1.1090 1.1098 1.1099 Frc consts -- 6.6443 6.6536 6.6554 IR Inten -- 0.0021 0.0001 0.0018 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.05 -0.02 -0.02 0.04 -0.04 -0.02 2 1 -0.18 0.15 -0.05 0.19 -0.17 0.04 -0.35 0.30 -0.09 3 1 -0.03 0.18 0.22 -0.03 0.13 0.16 -0.04 0.26 0.32 4 1 0.04 0.02 0.01 0.40 0.23 0.09 -0.04 -0.04 -0.01 5 6 -0.03 -0.02 0.02 0.00 0.00 0.03 0.02 0.02 0.00 6 6 0.02 0.05 -0.04 0.06 -0.01 0.02 -0.02 -0.02 0.01 7 1 0.09 0.18 -0.28 0.05 0.10 -0.15 -0.03 -0.06 0.11 8 1 0.22 0.13 0.05 -0.02 -0.01 0.00 -0.18 -0.11 -0.04 9 1 0.00 -0.06 -0.06 0.02 -0.13 -0.16 0.01 -0.05 -0.07 10 1 -0.26 -0.14 -0.05 -0.39 -0.23 -0.06 0.21 0.11 0.04 11 1 -0.14 -0.32 0.47 0.03 0.03 -0.04 0.06 0.14 -0.21 12 1 0.22 -0.18 0.06 -0.37 0.33 -0.12 -0.02 0.01 0.00 13 6 -0.01 0.00 0.03 -0.01 0.02 -0.02 -0.03 0.05 0.01 14 1 0.06 0.14 -0.21 -0.05 -0.12 0.19 -0.02 -0.04 0.07 15 1 0.04 -0.17 -0.21 0.00 0.00 -0.01 0.06 -0.24 -0.31 16 1 0.01 -0.01 0.01 0.18 -0.16 0.04 0.35 -0.33 0.10 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 -- 3194.5024 3194.9599 3195.1559 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6666 6.6685 6.6692 IR Inten -- 0.7927 0.7858 0.7974 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.02 -0.04 -0.03 -0.05 0.02 0.00 2 1 0.03 -0.02 0.01 -0.06 0.04 -0.02 0.37 -0.32 0.09 3 1 0.03 -0.15 -0.18 -0.06 0.29 0.34 0.02 -0.12 -0.15 4 1 -0.15 -0.08 -0.03 0.33 0.18 0.07 0.26 0.16 0.06 5 6 -0.02 0.00 0.06 -0.03 -0.04 -0.01 -0.01 -0.01 0.01 6 6 0.00 -0.03 0.03 -0.03 -0.03 0.02 -0.05 0.01 -0.02 7 1 0.12 0.24 -0.37 0.04 0.09 -0.15 0.04 0.07 -0.11 8 1 0.04 0.03 0.02 0.37 0.23 0.07 0.12 0.07 0.02 9 1 0.04 -0.24 -0.31 -0.03 0.16 0.21 0.00 -0.02 -0.02 10 1 0.10 0.05 0.02 0.29 0.16 0.05 0.32 0.19 0.05 11 1 0.09 0.20 -0.30 0.07 0.18 -0.25 -0.02 -0.02 0.03 12 1 -0.18 0.15 -0.05 -0.01 0.00 0.00 0.31 -0.27 0.09 13 6 0.00 -0.01 0.05 0.02 -0.03 0.00 -0.02 0.04 0.00 14 1 0.10 0.24 -0.38 0.03 0.05 -0.08 -0.03 -0.05 0.10 15 1 0.05 -0.20 -0.25 -0.03 0.12 0.16 0.04 -0.16 -0.21 16 1 -0.10 0.09 -0.02 -0.20 0.19 -0.06 0.29 -0.27 0.08 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 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 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 -- 390.83152 390.85915 390.89646 X 0.99995 0.00863 -0.00412 Y -0.00863 0.99996 -0.00090 Z 0.00411 0.00093 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22161 0.22160 0.22158 Rotational constants (GHZ): 4.61770 4.61737 4.61693 Zero-point vibrational energy 430846.0 (Joules/Mol) 102.97468 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 264.94 412.85 414.54 420.39 517.98 (Kelvin) 520.57 653.70 655.34 656.67 1058.61 1351.30 1351.86 1353.23 1547.59 1549.70 1550.34 1702.06 1703.64 1877.08 1878.48 1879.79 2090.63 2092.37 2095.16 2137.74 2139.23 2140.21 2160.22 2160.86 2174.48 2202.76 2203.85 2204.65 4441.74 4442.38 4442.84 4454.61 4587.65 4587.85 4588.14 4589.55 4589.93 4596.17 4596.83 4597.11 Zero-point correction= 0.164101 (Hartree/Particle) Thermal correction to Energy= 0.170747 Thermal correction to Enthalpy= 0.171692 Thermal correction to Gibbs Free Energy= 0.135172 Sum of electronic and zero-point Energies= -214.017173 Sum of electronic and thermal Energies= -214.010526 Sum of electronic and thermal Enthalpies= -214.009582 Sum of electronic and thermal Free Energies= -214.046101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.146 24.855 76.861 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.368 18.893 12.443 Vibration 1 0.631 1.861 2.286 Vibration 2 0.684 1.698 1.492 Vibration 3 0.685 1.696 1.485 Vibration 4 0.688 1.688 1.461 Vibration 5 0.735 1.555 1.122 Vibration 6 0.736 1.551 1.114 Vibration 7 0.813 1.351 0.783 Vibration 8 0.814 1.349 0.779 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.668507D-62 -62.174894 -143.162984 Total V=0 0.202292D+14 13.305978 30.638147 Vib (Bot) 0.304837D-74 -74.515932 -171.579274 Vib (Bot) 1 0.108915D+01 0.037086 0.085394 Vib (Bot) 2 0.667542D+00 -0.175522 -0.404153 Vib (Bot) 3 0.664410D+00 -0.177564 -0.408856 Vib (Bot) 4 0.653706D+00 -0.184618 -0.425098 Vib (Bot) 5 0.509118D+00 -0.293182 -0.675076 Vib (Bot) 6 0.505968D+00 -0.295877 -0.681282 Vib (Bot) 7 0.376103D+00 -0.424694 -0.977893 Vib (Bot) 8 0.374817D+00 -0.426181 -0.981317 Vib (Bot) 9 0.373771D+00 -0.427394 -0.984111 Vib (V=0) 0.922444D+01 0.964940 2.221856 Vib (V=0) 1 0.169843D+01 0.230048 0.529705 Vib (V=0) 2 0.133403D+01 0.125167 0.288207 Vib (V=0) 3 0.133153D+01 0.124351 0.286328 Vib (V=0) 4 0.132300D+01 0.121560 0.279903 Vib (V=0) 5 0.121358D+01 0.084070 0.193577 Vib (V=0) 6 0.121134D+01 0.083266 0.191727 Vib (V=0) 7 0.112566D+01 0.051408 0.118372 Vib (V=0) 8 0.112489D+01 0.051110 0.117685 Vib (V=0) 9 0.112426D+01 0.050868 0.117128 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874746D+05 4.941882 11.379104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060650 -0.000055877 -0.000052017 2 1 0.000036794 0.000020480 0.000001944 3 1 0.000010292 0.000003346 -0.000015598 4 1 -0.000000383 0.000038128 0.000057716 5 6 -0.000079839 -0.000000894 -0.000038926 6 6 -0.000053746 -0.000069198 0.000004631 7 1 0.000031643 -0.000014520 0.000022432 8 1 -0.000012904 -0.000019538 0.000011659 9 1 0.000017301 0.000002793 0.000002131 10 1 -0.000008610 -0.000008731 -0.000013781 11 1 0.000021284 0.000041621 -0.000011158 12 1 0.000011930 -0.000000448 0.000005084 13 6 -0.000041994 -0.000092782 -0.000031113 14 1 0.000034097 0.000026462 0.000014548 15 1 -0.000032100 0.000017138 0.000016950 16 1 0.000026096 0.000008793 0.000025370 17 7 0.000100790 0.000103229 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103229 RMS 0.000038294 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 --- 0.00129 0.00333 0.00337 0.00345 0.01065 Eigenvalues --- 0.01077 0.01701 0.01711 0.01717 0.05292 Eigenvalues --- 0.06364 0.06376 0.06382 0.06854 0.06859 Eigenvalues --- 0.06870 0.07899 0.07902 0.10812 0.10818 Eigenvalues --- 0.10821 0.11201 0.11209 0.11213 0.13241 Eigenvalues --- 0.13245 0.19551 0.19567 0.19592 0.23922 Eigenvalues --- 0.42117 0.42159 0.42186 0.61837 0.67020 Eigenvalues --- 0.67053 0.67098 0.77915 0.77916 0.77931 Eigenvalues --- 0.90581 0.90638 0.90679 0.94108 0.94125 Angle between quadratic step and forces= 72.96 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000010 -0.000041 0.000003 0.000002 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.68800 -0.00006 0.00000 -0.00016 -0.00016 0.68784 Y1 1.51656 -0.00006 0.00000 -0.00021 -0.00022 1.51635 Z1 2.31575 -0.00005 0.00000 0.00000 -0.00004 2.31570 X2 -0.83227 0.00004 0.00000 0.00044 0.00043 -0.83184 Y2 2.84777 0.00002 0.00000 0.00053 0.00051 2.84828 Z2 2.71680 0.00000 0.00000 -0.00035 -0.00039 2.71642 X3 0.93840 0.00001 0.00000 -0.00117 -0.00117 0.93724 Y3 0.23045 0.00000 0.00000 -0.00051 -0.00051 0.22994 Z3 3.90551 -0.00002 0.00000 -0.00012 -0.00017 3.90534 X4 2.44056 0.00000 0.00000 0.00031 0.00030 2.44086 Y4 2.53513 0.00004 0.00000 -0.00026 -0.00026 2.53487 Z4 1.94828 0.00006 0.00000 0.00180 0.00176 1.95004 X5 2.08846 -0.00008 0.00000 -0.00008 -0.00007 2.08839 Y5 -1.85566 0.00000 0.00000 -0.00008 -0.00008 -1.85574 Z5 -0.57623 -0.00004 0.00000 -0.00009 -0.00014 -0.57636 X6 -0.34859 -0.00005 0.00000 -0.00026 -0.00027 -0.34886 Y6 1.75836 -0.00007 0.00000 0.00002 0.00000 1.75836 Z6 -2.21871 0.00000 0.00000 -0.00008 -0.00012 -2.21883 X7 1.57394 0.00003 0.00000 -0.00046 -0.00045 1.57349 Y7 -2.93952 -0.00001 0.00000 -0.00168 -0.00168 -2.94120 Z7 -2.25097 0.00002 0.00000 0.00113 0.00109 -2.24988 X8 3.83201 -0.00001 0.00000 -0.00025 -0.00025 3.83176 Y8 -0.81277 -0.00002 0.00000 -0.00038 -0.00037 -0.81314 Z8 -0.91774 0.00001 0.00000 -0.00163 -0.00167 -0.91942 X9 2.32434 0.00002 0.00000 0.00115 0.00117 2.32551 Y9 -3.11660 0.00000 0.00000 0.00124 0.00124 -3.11536 Z9 1.03583 0.00000 0.00000 0.00078 0.00074 1.03656 X10 1.41265 -0.00001 0.00000 -0.00050 -0.00052 1.41213 Y10 2.77559 -0.00001 0.00000 0.00037 0.00037 2.77596 Z10 -2.54619 -0.00001 0.00000 -0.00025 -0.00029 -2.54649 X11 -0.84132 0.00002 0.00000 0.00006 0.00005 -0.84128 Y11 0.64535 0.00004 0.00000 0.00056 0.00055 0.64590 Z11 -3.88080 -0.00001 0.00000 -0.00047 -0.00051 -3.88130 X12 -1.86176 0.00001 0.00000 -0.00029 -0.00031 -1.86207 Y12 3.08721 0.00000 0.00000 -0.00017 -0.00019 3.08702 Z12 -1.78460 0.00001 0.00000 0.00025 0.00022 -1.78438 X13 -2.42767 -0.00004 0.00000 0.00014 0.00015 -2.42753 Y13 -1.41904 -0.00009 0.00000 -0.00008 -0.00011 -1.41915 Z13 0.47917 -0.00003 0.00000 -0.00011 -0.00015 0.47903 X14 -2.90775 0.00003 0.00000 0.00043 0.00045 -2.90730 Y14 -2.50778 0.00003 0.00000 0.00037 0.00034 -2.50743 Z14 -1.20268 0.00001 0.00000 -0.00034 -0.00037 -1.20305 X15 -2.15666 -0.00003 0.00000 -0.00024 -0.00022 -2.15688 Y15 -2.68182 0.00002 0.00000 0.00003 0.00001 -2.68181 Z15 2.08417 0.00002 0.00000 0.00003 -0.00001 2.08416 X16 -3.92232 0.00003 0.00000 0.00055 0.00056 -3.92176 Y16 -0.06273 0.00001 0.00000 0.00022 0.00019 -0.06254 Z16 0.89214 0.00003 0.00000 0.00031 0.00027 0.89241 X17 -0.00015 0.00010 0.00000 0.00032 0.00032 0.00017 Y17 -0.00023 0.00010 0.00000 0.00021 0.00020 -0.00004 Z17 0.00005 0.00000 0.00000 -0.00018 -0.00022 -0.00017 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001759 0.001800 YES RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-1.736502D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 16:10:29 2012.