Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83689/Gau-30642.inp" -scrdir="/home/scan-user-1/run/83689/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30643. 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 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5771718.cx1b/rwf --------------------------------------------------------------------- # freq b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conver=9 --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- (NH)8 Frequency 6311G --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.36952 1.13054 0.18516 N -1.13054 1.36952 0.18511 N 0.16899 1.7678 -0.1852 N -1.7678 0.16898 -0.1852 N 1.76781 -0.16899 -0.18512 N -1.36952 -1.13053 0.18516 N 1.13053 -1.36951 0.18522 N -0.16898 -1.76781 -0.18513 H 0.19163 2.00432 -1.16773 H -1.28181 1.55277 1.16763 H 1.55273 1.28182 1.16769 H -2.00433 0.19158 -1.16773 H 2.00438 -0.19164 -1.16764 H -1.55278 -1.28177 1.16768 H -0.19158 -2.00438 -1.16764 H 1.28176 -1.55271 1.16776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.369516 1.130537 0.185163 2 7 0 -1.130537 1.369522 0.185108 3 7 0 0.168990 1.767798 -0.185202 4 7 0 -1.767801 0.168984 -0.185204 5 7 0 1.767809 -0.168992 -0.185120 6 7 0 -1.369524 -1.130528 0.185157 7 7 0 1.130530 -1.369512 0.185220 8 7 0 -0.168982 -1.767808 -0.185126 9 1 0 0.191626 2.004320 -1.167728 10 1 0 -1.281808 1.552767 1.167630 11 1 0 1.552725 1.281819 1.167690 12 1 0 -2.004326 0.191580 -1.167730 13 1 0 2.004375 -0.191635 -1.167635 14 1 0 -1.552777 -1.281765 1.167684 15 1 0 -0.191576 -2.004376 -1.167642 16 1 0 1.281760 -1.552711 1.167758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.511450 0.000000 3 N 1.408735 1.408731 0.000000 4 N 3.302198 1.408733 2.511447 0.000000 5 N 1.408731 3.302197 2.511449 3.551727 0.000000 6 N 3.551726 2.511447 3.302194 1.408731 3.302198 7 N 2.511446 3.551722 3.302194 3.302197 1.408732 8 N 3.302195 3.302196 3.551723 2.511451 2.511448 9 H 1.995303 1.995307 1.010847 2.858875 2.858873 10 H 2.858853 1.010847 1.995296 1.995296 3.754271 11 H 1.010847 2.858855 1.995298 3.754280 1.995297 12 H 3.754300 1.995301 2.858868 1.010847 3.914657 13 H 1.995306 3.754304 2.858879 3.914656 1.010847 14 H 3.914632 2.858857 3.754280 1.995298 3.754282 15 H 3.754300 3.754300 3.914651 2.858874 2.858876 16 H 2.858848 3.914617 3.754269 3.754273 1.995295 6 7 8 9 10 6 N 0.000000 7 N 2.511450 0.000000 8 N 1.408736 1.408733 0.000000 9 H 3.754299 3.754298 3.914651 0.000000 10 H 2.858849 3.914616 3.754271 2.798000 0.000000 11 H 3.914630 2.858855 3.754279 2.797995 2.847453 12 H 1.995306 3.754305 2.858881 2.847496 2.797994 13 H 3.754299 1.995298 2.858868 2.847504 4.392653 14 H 1.010848 2.858858 1.995300 4.392658 2.847454 15 H 1.995304 1.995308 1.010847 4.026970 4.392649 16 H 2.858855 1.010848 1.995298 4.392648 4.026894 11 12 13 14 15 11 H 0.000000 12 H 4.392655 0.000000 13 H 2.797999 4.026976 0.000000 14 H 4.026923 2.797999 4.392656 0.000000 15 H 4.392657 2.847505 2.847496 2.797996 0.000000 16 H 2.847452 4.392655 2.797992 2.847457 2.798002 16 16 H 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry H8N8 Framework group C1[X(H8N8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.379852 -1.117898 0.185163 2 7 0 1.117898 -1.379858 0.185108 3 7 0 -0.185236 -1.766169 -0.185202 4 7 0 1.766173 -0.185230 -0.185204 5 7 0 -1.766180 0.185238 -0.185120 6 7 0 1.379860 1.117889 0.185157 7 7 0 -1.117891 1.379848 0.185220 8 7 0 0.185228 1.766180 -0.185126 9 1 0 -0.210046 -2.002473 -1.167728 10 1 0 1.267478 -1.564486 1.167630 11 1 0 -1.564445 -1.267489 1.167690 12 1 0 2.002480 -0.210000 -1.167730 13 1 0 -2.002528 0.210056 -1.167635 14 1 0 1.564496 1.267434 1.167684 15 1 0 0.209997 2.002530 -1.167642 16 1 0 -1.267430 1.564430 1.167758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4317855 2.4317794 1.3093509 Standard basis: 6-311G(d,p) (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 320 primitive gaussians, 200 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 429.4650282050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 192 RedAO= T EigKep= 5.49D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=175854102. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -442.681897760 A.U. after 12 cycles NFock= 12 Conv=0.55D-09 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 192 NOA= 32 NOB= 32 NVA= 160 NVB= 160 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=175719580. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.00D-14 1.96D-09 XBig12= 4.53D+01 2.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.00D-14 1.96D-09 XBig12= 7.64D+00 4.98D-01. 48 vectors produced by pass 2 Test12= 1.00D-14 1.96D-09 XBig12= 1.51D-01 9.33D-02. 48 vectors produced by pass 3 Test12= 1.00D-14 1.96D-09 XBig12= 2.81D-04 3.03D-03. 48 vectors produced by pass 4 Test12= 1.00D-14 1.96D-09 XBig12= 5.06D-07 1.08D-04. 44 vectors produced by pass 5 Test12= 1.00D-14 1.96D-09 XBig12= 4.46D-10 3.22D-06. 10 vectors produced by pass 6 Test12= 1.00D-14 1.96D-09 XBig12= 3.41D-13 8.22D-08. 2 vectors produced by pass 7 Test12= 1.00D-14 1.96D-09 XBig12= 2.32D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 61.12 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.34960 -14.34958 -14.34958 -14.34949 -14.34949 Alpha occ. eigenvalues -- -14.34938 -14.34938 -14.34933 -1.05077 -0.99867 Alpha occ. eigenvalues -- -0.99867 -0.87579 -0.87579 -0.73195 -0.73195 Alpha occ. eigenvalues -- -0.68025 -0.56566 -0.56566 -0.54570 -0.50140 Alpha occ. eigenvalues -- -0.50067 -0.50067 -0.46959 -0.46959 -0.31350 Alpha occ. eigenvalues -- -0.30388 -0.30193 -0.30193 -0.24080 -0.24080 Alpha occ. eigenvalues -- -0.21758 -0.21757 Alpha virt. eigenvalues -- 0.03452 0.04056 0.06882 0.06882 0.07093 Alpha virt. eigenvalues -- 0.07093 0.11572 0.11572 0.15457 0.15457 Alpha virt. eigenvalues -- 0.16418 0.22688 0.22689 0.31932 0.32327 Alpha virt. eigenvalues -- 0.32327 0.37163 0.40466 0.40466 0.41414 Alpha virt. eigenvalues -- 0.42578 0.42578 0.47271 0.47271 0.52289 Alpha virt. eigenvalues -- 0.55847 0.55847 0.56811 0.57630 0.57630 Alpha virt. eigenvalues -- 0.59688 0.62706 0.62706 0.75576 0.75576 Alpha virt. eigenvalues -- 0.75858 0.75858 0.75877 0.75878 0.76883 Alpha virt. eigenvalues -- 0.76883 0.77188 0.78732 0.79706 0.83822 Alpha virt. eigenvalues -- 0.86377 0.90165 0.90165 0.92600 0.92601 Alpha virt. eigenvalues -- 1.04535 1.04535 1.07703 1.07703 1.21816 Alpha virt. eigenvalues -- 1.21817 1.23997 1.23997 1.29643 1.46759 Alpha virt. eigenvalues -- 1.50029 1.50030 1.50436 1.50437 1.55078 Alpha virt. eigenvalues -- 1.70183 1.70184 1.73227 1.73227 1.77353 Alpha virt. eigenvalues -- 1.77353 1.78158 1.78575 1.78575 1.84651 Alpha virt. eigenvalues -- 1.84928 1.85894 1.85895 1.88684 1.88684 Alpha virt. eigenvalues -- 1.88809 1.90207 1.95317 1.95317 2.08669 Alpha virt. eigenvalues -- 2.08670 2.08838 2.17206 2.17206 2.18872 Alpha virt. eigenvalues -- 2.18872 2.24736 2.24738 2.28511 2.34302 Alpha virt. eigenvalues -- 2.34302 2.40932 2.42393 2.42393 2.44494 Alpha virt. eigenvalues -- 2.44494 2.45904 2.52852 2.52852 2.54642 Alpha virt. eigenvalues -- 2.54642 2.59510 2.59510 2.61876 2.70330 Alpha virt. eigenvalues -- 2.70330 2.81179 2.81179 2.91765 2.93316 Alpha virt. eigenvalues -- 2.93316 2.97210 2.97486 2.97628 2.97628 Alpha virt. eigenvalues -- 2.97994 3.03934 3.03935 3.06189 3.23928 Alpha virt. eigenvalues -- 3.23928 3.30609 3.30609 3.60110 3.62441 Alpha virt. eigenvalues -- 3.74597 3.74597 3.82402 3.82402 3.89065 Alpha virt. eigenvalues -- 3.89065 3.89467 3.89467 3.95371 4.20740 Alpha virt. eigenvalues -- 4.20741 4.39977 4.39977 4.44311 4.85517 Alpha virt. eigenvalues -- 4.87832 4.87832 5.03576 5.03577 5.34641 Alpha virt. eigenvalues -- 5.34641 5.51731 35.35231 35.40593 35.40593 Alpha virt. eigenvalues -- 35.42493 35.46902 35.46902 35.47212 35.47213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.603515 -0.085857 0.248275 0.002166 0.248273 0.005251 2 N -0.085857 6.603513 0.248273 0.248276 0.002167 -0.085858 3 N 0.248275 0.248273 6.603529 -0.085865 -0.085865 0.002167 4 N 0.002166 0.248276 -0.085865 6.603527 0.005251 0.248273 5 N 0.248273 0.002167 -0.085865 0.005251 6.603527 0.002166 6 N 0.005251 -0.085858 0.002167 0.248273 0.002166 6.603515 7 N -0.085858 0.005251 0.002166 0.002167 0.248276 -0.085857 8 N 0.002167 0.002166 0.005251 -0.085864 -0.085865 0.248275 9 H -0.055579 -0.055578 0.376350 0.004190 0.004190 -0.000365 10 H 0.004191 0.376352 -0.055580 -0.055581 -0.000365 0.004191 11 H 0.376352 0.004191 -0.055581 -0.000365 -0.055580 -0.000956 12 H -0.000365 -0.055579 0.004190 0.376350 -0.000956 -0.055578 13 H -0.055578 -0.000365 0.004190 -0.000956 0.376350 -0.000365 14 H -0.000956 0.004191 -0.000365 -0.055580 -0.000365 0.376352 15 H -0.000365 -0.000365 -0.000956 0.004190 0.004190 -0.055578 16 H 0.004191 -0.000956 -0.000365 -0.000365 -0.055581 0.004191 7 8 9 10 11 12 1 N -0.085858 0.002167 -0.055579 0.004191 0.376352 -0.000365 2 N 0.005251 0.002166 -0.055578 0.376352 0.004191 -0.055579 3 N 0.002166 0.005251 0.376350 -0.055580 -0.055581 0.004190 4 N 0.002167 -0.085864 0.004190 -0.055581 -0.000365 0.376350 5 N 0.248276 -0.085865 0.004190 -0.000365 -0.055580 -0.000956 6 N -0.085857 0.248275 -0.000365 0.004191 -0.000956 -0.055578 7 N 6.603514 0.248273 -0.000365 -0.000956 0.004191 -0.000365 8 N 0.248273 6.603529 -0.000956 -0.000365 -0.000365 0.004190 9 H -0.000365 -0.000956 0.494681 0.008313 0.008313 0.003063 10 H -0.000956 -0.000365 0.008313 0.494684 0.003063 0.008313 11 H 0.004191 -0.000365 0.008313 0.003063 0.494683 0.000190 12 H -0.000365 0.004190 0.003063 0.008313 0.000190 0.494681 13 H -0.055579 0.004190 0.003063 0.000190 0.008313 0.000480 14 H 0.004191 -0.055581 0.000190 0.003063 0.000480 0.008313 15 H -0.055578 0.376349 0.000480 0.000190 0.000190 0.003063 16 H 0.376352 -0.055580 0.000190 0.000480 0.003063 0.000190 13 14 15 16 1 N -0.055578 -0.000956 -0.000365 0.004191 2 N -0.000365 0.004191 -0.000365 -0.000956 3 N 0.004190 -0.000365 -0.000956 -0.000365 4 N -0.000956 -0.055580 0.004190 -0.000365 5 N 0.376350 -0.000365 0.004190 -0.055581 6 N -0.000365 0.376352 -0.055578 0.004191 7 N -0.055579 0.004191 -0.055578 0.376352 8 N 0.004190 -0.055581 0.376349 -0.055580 9 H 0.003063 0.000190 0.000480 0.000190 10 H 0.000190 0.003063 0.000190 0.000480 11 H 0.008313 0.000480 0.000190 0.003063 12 H 0.000480 0.008313 0.003063 0.000190 13 H 0.494682 0.000190 0.003063 0.008313 14 H 0.000190 0.494683 0.008313 0.003063 15 H 0.003063 0.008313 0.494681 0.008313 16 H 0.008313 0.003063 0.008313 0.494684 Mulliken charges: 1 1 N -0.209824 2 N -0.209822 3 N -0.209815 4 N -0.209814 5 N -0.209814 6 N -0.209824 7 N -0.209822 8 N -0.209815 9 H 0.209819 10 H 0.209818 11 H 0.209819 12 H 0.209819 13 H 0.209819 14 H 0.209819 15 H 0.209819 16 H 0.209818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.000005 2 N -0.000004 3 N 0.000004 4 N 0.000005 5 N 0.000005 6 N -0.000005 7 N -0.000004 8 N 0.000004 APT charges: 1 1 N -0.129808 2 N -0.129806 3 N -0.129789 4 N -0.129789 5 N -0.129789 6 N -0.129809 7 N -0.129807 8 N -0.129789 9 H 0.129800 10 H 0.129797 11 H 0.129797 12 H 0.129799 13 H 0.129799 14 H 0.129797 15 H 0.129799 16 H 0.129797 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000011 2 N -0.000009 3 N 0.000010 4 N 0.000010 5 N 0.000010 6 N -0.000012 7 N -0.000010 8 N 0.000011 Electronic spatial extent (au): = 900.6118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0766 YY= -55.0767 ZZ= -35.5284 XY= 0.0000 XZ= 0.0004 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5160 YY= -6.5161 ZZ= 13.0321 XY= 0.0000 XZ= 0.0004 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0006 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.0973 YYYY= -578.0965 ZZZZ= -66.5779 XXXY= -0.0002 XXXZ= 0.0076 YYYX= 0.0007 YYYZ= -0.0085 ZZZX= 0.0032 ZZZY= -0.0036 XXYY= -192.6999 XXZZ= -72.8491 YYZZ= -72.8489 XXYZ= -0.0028 YYXZ= 0.0026 ZZXY= 0.0000 N-N= 4.294650282050D+02 E-N=-1.895726108117D+03 KE= 4.413637453640D+02 Exact polarizability: 65.337 0.000 65.337 0.000 0.000 52.694 Approx polarizability: 94.363 0.000 94.362 0.000 0.000 78.163 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 --- -11.3541 -10.8065 -10.7903 -0.0008 0.0008 0.0009 Low frequencies --- 156.8153 159.0996 295.7789 Diagonal vibrational polarizability: 51.9962941 51.9969050 2.8232107 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 -- 156.8153 159.0996 295.7789 Red. masses -- 3.1396 3.1710 6.1310 Frc consts -- 0.0455 0.0473 0.3160 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 -0.04 0.07 0.06 0.18 -0.10 0.07 0.01 2 7 0.00 0.02 0.04 0.06 -0.07 -0.18 0.07 0.10 -0.01 3 7 -0.01 -0.09 0.17 -0.01 -0.02 0.04 0.02 0.28 0.07 4 7 -0.09 0.01 -0.17 -0.02 0.01 -0.04 0.28 -0.02 -0.07 5 7 0.09 -0.01 -0.17 0.02 -0.01 -0.04 -0.28 0.02 -0.07 6 7 0.02 0.00 -0.04 -0.07 -0.06 0.18 0.10 -0.07 0.01 7 7 0.00 -0.02 0.04 -0.06 0.07 -0.18 -0.07 -0.10 -0.01 8 7 0.01 0.09 0.17 0.01 0.02 0.04 -0.02 -0.28 0.07 9 1 0.00 -0.34 0.23 -0.19 -0.05 0.05 -0.05 -0.26 0.21 10 1 0.10 0.17 0.05 0.24 -0.24 -0.23 0.16 0.09 -0.02 11 1 -0.17 0.10 -0.05 0.24 0.24 0.23 -0.09 0.16 0.02 12 1 -0.34 0.00 -0.23 -0.05 0.19 -0.05 -0.26 0.05 -0.21 13 1 0.34 0.00 -0.23 0.05 -0.19 -0.05 0.26 -0.05 -0.21 14 1 0.17 -0.10 -0.05 -0.24 -0.24 0.23 0.09 -0.16 0.02 15 1 0.00 0.34 0.23 0.19 0.05 0.05 0.05 0.26 0.21 16 1 -0.10 -0.17 0.05 -0.24 0.24 -0.23 -0.16 -0.09 -0.02 4 5 6 A A A Frequencies -- 296.2256 450.0971 450.0984 Red. masses -- 6.1161 2.0894 2.0895 Frc consts -- 0.3162 0.2494 0.2494 IR Inten -- 0.0000 15.3924 15.3860 Atom AN X Y Z X Y Z X Y Z 1 7 0.21 0.19 -0.07 0.04 -0.05 0.00 0.04 0.03 0.12 2 7 0.19 -0.21 0.07 -0.03 0.04 0.12 -0.05 -0.04 0.00 3 7 0.12 0.02 0.01 0.05 0.03 -0.09 -0.04 0.04 -0.08 4 7 0.02 -0.12 -0.01 -0.04 -0.04 -0.08 0.03 -0.05 0.09 5 7 -0.02 0.12 -0.01 -0.04 -0.04 0.08 0.03 -0.05 -0.09 6 7 -0.21 -0.19 -0.07 0.04 -0.05 0.00 0.04 0.03 -0.12 7 7 -0.19 0.21 0.07 -0.03 0.04 -0.12 -0.05 -0.04 0.00 8 7 -0.12 -0.02 0.01 0.05 0.03 0.09 -0.04 0.04 0.08 9 1 0.18 -0.05 0.02 0.15 0.27 -0.15 -0.10 0.28 -0.14 10 1 -0.15 0.22 0.22 -0.25 0.30 0.21 -0.14 -0.12 -0.01 11 1 -0.22 -0.15 -0.22 0.12 -0.14 0.01 0.30 0.25 0.21 12 1 -0.05 -0.18 -0.02 -0.28 -0.10 -0.14 0.27 -0.15 0.15 13 1 0.05 0.18 -0.02 -0.28 -0.10 0.14 0.27 -0.15 -0.15 14 1 0.22 0.15 -0.22 0.12 -0.14 -0.01 0.30 0.25 -0.21 15 1 -0.18 0.05 0.02 0.15 0.27 0.15 -0.10 0.28 0.14 16 1 0.15 -0.22 0.22 -0.25 0.30 -0.21 -0.14 -0.12 0.01 7 8 9 A A A Frequencies -- 487.8259 503.5974 503.6025 Red. masses -- 13.7754 2.2144 2.2145 Frc consts -- 1.9314 0.3309 0.3309 IR Inten -- 0.0000 451.2295 451.2220 Atom AN X Y Z X Y Z X Y Z 1 7 0.26 0.21 0.08 0.11 0.04 0.02 -0.01 0.09 0.01 2 7 -0.21 0.26 0.08 -0.09 -0.01 0.01 0.04 -0.11 -0.02 3 7 0.04 0.34 -0.08 -0.02 0.12 -0.02 -0.08 -0.04 0.01 4 7 -0.34 0.04 -0.08 0.04 -0.08 0.01 0.12 0.02 0.02 5 7 0.34 -0.04 -0.08 0.04 -0.08 -0.01 0.12 0.02 -0.02 6 7 -0.26 -0.21 0.08 0.11 0.04 -0.02 -0.01 0.09 -0.01 7 7 0.21 -0.26 0.08 -0.09 -0.01 -0.01 0.04 -0.11 0.02 8 7 -0.04 -0.34 -0.08 -0.02 0.12 0.02 -0.08 -0.04 -0.01 9 1 0.00 -0.04 0.02 -0.08 -0.42 0.12 -0.06 0.18 -0.05 10 1 0.03 -0.03 -0.02 0.05 -0.19 -0.05 -0.28 0.29 0.12 11 1 -0.03 -0.03 -0.02 -0.29 -0.28 -0.12 -0.19 -0.05 -0.05 12 1 0.04 0.00 0.02 -0.18 -0.06 -0.05 -0.42 0.08 -0.12 13 1 -0.04 0.00 0.02 -0.18 -0.06 0.05 -0.42 0.08 0.12 14 1 0.03 0.03 -0.02 -0.29 -0.28 0.12 -0.19 -0.05 0.05 15 1 0.00 0.04 0.02 -0.08 -0.42 -0.12 -0.06 0.18 0.05 16 1 -0.03 0.03 -0.02 0.05 -0.19 0.05 -0.28 0.29 -0.12 10 11 12 A A A Frequencies -- 524.3677 524.3706 530.4924 Red. masses -- 1.3293 1.3293 1.5713 Frc consts -- 0.2153 0.2153 0.2605 IR Inten -- 0.1084 0.1093 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 -0.05 -0.02 0.02 -0.02 0.00 -0.06 0.07 0.00 2 7 -0.02 -0.02 0.00 0.05 -0.05 -0.02 0.07 0.06 0.00 3 7 0.03 0.05 -0.02 -0.02 0.05 -0.01 0.00 -0.02 0.05 4 7 0.05 0.02 0.01 -0.05 0.03 -0.02 -0.02 0.00 -0.05 5 7 0.05 0.02 -0.01 -0.05 0.03 0.02 0.02 0.00 -0.05 6 7 -0.05 -0.05 0.02 0.02 -0.02 0.00 0.06 -0.07 0.00 7 7 -0.02 -0.02 0.00 0.05 -0.05 0.02 -0.07 -0.06 0.00 8 7 0.03 0.05 0.02 -0.02 0.05 0.01 0.00 0.02 0.05 9 1 -0.03 -0.35 0.09 -0.04 -0.31 0.08 0.05 0.47 -0.08 10 1 -0.02 0.02 0.01 -0.30 0.38 0.12 0.07 0.07 0.00 11 1 0.38 0.30 0.12 -0.02 -0.02 -0.01 -0.07 0.07 0.00 12 1 -0.31 0.04 -0.08 0.35 -0.03 0.09 0.47 -0.05 0.08 13 1 -0.31 0.04 0.08 0.35 -0.03 -0.09 -0.47 0.05 0.08 14 1 0.38 0.30 -0.12 -0.02 -0.02 0.01 0.07 -0.07 0.00 15 1 -0.03 -0.35 -0.09 -0.04 -0.31 -0.08 -0.05 -0.47 -0.08 16 1 -0.02 0.02 -0.01 -0.30 0.38 -0.12 -0.07 -0.07 0.00 13 14 15 A A A Frequencies -- 532.1315 601.7499 603.0538 Red. masses -- 1.5662 1.2045 1.0125 Frc consts -- 0.2613 0.2570 0.2169 IR Inten -- 0.0000 0.0351 6.5525 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.01 -0.05 0.01 0.00 -0.04 0.00 0.00 -0.01 2 7 -0.01 0.02 0.05 0.00 0.01 -0.04 0.00 0.00 -0.01 3 7 0.09 -0.01 0.00 0.00 0.01 0.04 0.00 0.00 0.00 4 7 -0.01 -0.09 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 5 7 0.01 0.09 0.00 0.01 0.00 0.04 0.00 0.00 0.00 6 7 0.02 0.01 -0.05 -0.01 0.00 -0.04 0.00 0.00 -0.01 7 7 0.01 -0.02 0.05 0.00 -0.01 -0.04 0.00 0.00 -0.01 8 7 -0.09 0.01 0.00 0.00 -0.01 0.04 0.00 0.00 0.00 9 1 0.10 0.00 0.00 -0.03 -0.30 0.12 -0.04 -0.36 0.09 10 1 0.30 -0.37 -0.08 0.22 -0.27 -0.13 -0.20 0.25 0.07 11 1 0.37 0.30 0.08 -0.27 -0.22 -0.13 0.25 0.20 0.07 12 1 0.00 -0.10 0.00 0.30 -0.03 0.12 0.36 -0.04 0.09 13 1 0.00 0.10 0.00 -0.30 0.03 0.12 -0.36 0.04 0.09 14 1 -0.37 -0.30 0.08 0.27 0.22 -0.13 -0.25 -0.20 0.07 15 1 -0.10 0.00 0.00 0.03 0.30 0.12 0.04 0.36 0.09 16 1 -0.30 0.37 -0.08 -0.22 0.27 -0.13 0.20 -0.25 0.07 16 17 18 A A A Frequencies -- 688.2303 688.2315 781.3403 Red. masses -- 4.6331 4.6331 12.9774 Frc consts -- 1.2930 1.2930 4.6679 IR Inten -- 0.0000 0.0000 52.4178 Atom AN X Y Z X Y Z X Y Z 1 7 0.09 -0.02 -0.01 -0.18 -0.17 0.03 0.26 0.21 0.01 2 7 -0.17 0.18 -0.03 0.02 0.09 -0.01 -0.21 0.26 0.01 3 7 -0.06 -0.21 -0.03 -0.05 0.13 0.02 -0.04 -0.34 0.01 4 7 0.13 0.05 -0.02 0.21 -0.06 -0.03 0.34 -0.04 0.01 5 7 0.13 0.05 0.02 0.21 -0.06 0.03 -0.34 0.04 0.01 6 7 0.09 -0.02 0.01 -0.18 -0.17 -0.03 -0.26 -0.21 0.01 7 7 -0.17 0.18 0.03 0.02 0.09 0.01 0.21 -0.26 0.01 8 7 -0.06 -0.21 0.03 -0.05 0.13 -0.02 0.04 0.34 0.01 9 1 -0.08 -0.35 0.00 -0.05 0.22 0.00 0.00 -0.03 -0.10 10 1 -0.27 0.30 0.00 0.00 0.14 0.00 -0.02 0.02 -0.09 11 1 0.14 0.00 0.00 -0.30 -0.27 0.00 0.02 0.02 -0.09 12 1 0.22 0.05 0.00 0.35 -0.08 0.00 0.03 0.00 -0.10 13 1 0.22 0.05 0.00 0.35 -0.08 0.00 -0.03 0.00 -0.10 14 1 0.14 0.00 0.00 -0.30 -0.27 0.00 -0.02 -0.02 -0.09 15 1 -0.08 -0.35 0.00 -0.05 0.22 0.00 0.00 0.03 -0.09 16 1 -0.27 0.30 0.00 0.00 0.14 0.00 0.02 -0.02 -0.09 19 20 21 A A A Frequencies -- 1005.8339 1006.4085 1006.4155 Red. masses -- 12.7098 6.9016 6.9017 Frc consts -- 7.5760 4.1186 4.1187 IR Inten -- 0.0000 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 7 0.21 -0.26 0.00 0.20 -0.21 -0.03 0.06 -0.15 0.05 2 7 0.26 0.21 0.00 0.15 0.06 0.05 -0.21 -0.20 0.03 3 7 -0.33 0.03 0.00 -0.31 0.05 0.02 0.10 0.04 0.06 4 7 -0.03 -0.33 0.00 -0.04 0.10 0.06 0.05 0.31 -0.02 5 7 0.04 0.33 0.00 -0.04 0.10 -0.06 0.05 0.31 0.02 6 7 -0.21 0.26 0.00 0.20 -0.21 0.03 0.06 -0.15 -0.05 7 7 -0.26 -0.21 0.00 0.15 0.06 -0.05 -0.21 -0.20 -0.03 8 7 0.33 -0.04 0.00 -0.31 0.05 -0.02 0.10 0.04 -0.06 9 1 -0.11 0.01 0.00 -0.10 0.11 0.00 0.07 0.33 -0.01 10 1 0.09 0.07 0.00 0.24 -0.21 -0.01 0.03 -0.19 0.00 11 1 0.07 -0.09 0.00 0.19 0.03 0.00 -0.21 -0.24 -0.01 12 1 -0.01 -0.11 0.00 -0.33 0.07 -0.01 0.11 0.10 0.00 13 1 0.01 0.11 0.00 -0.33 0.07 0.01 0.11 0.10 0.00 14 1 -0.07 0.09 0.00 0.19 0.03 0.00 -0.21 -0.24 0.01 15 1 0.11 -0.01 0.00 -0.10 0.11 0.00 0.07 0.33 0.01 16 1 -0.09 -0.07 0.00 0.24 -0.21 0.01 0.03 -0.19 0.00 22 23 24 A A A Frequencies -- 1076.4022 1077.0233 1091.1113 Red. masses -- 4.3092 4.2938 3.2223 Frc consts -- 2.9417 2.9345 2.2602 IR Inten -- 0.0000 0.0000 91.1949 Atom AN X Y Z X Y Z X Y Z 1 7 -0.14 0.15 0.02 -0.04 -0.08 0.11 -0.07 -0.02 0.16 2 7 0.15 0.14 -0.02 -0.08 0.04 -0.11 0.09 0.05 0.05 3 7 0.03 -0.09 -0.12 0.20 0.00 0.02 0.04 -0.06 -0.15 4 7 -0.09 -0.03 0.12 0.00 -0.20 -0.02 -0.02 0.09 0.08 5 7 0.09 0.03 0.12 0.00 0.20 -0.02 -0.02 0.09 -0.08 6 7 0.14 -0.15 0.02 0.04 0.08 0.11 -0.07 -0.02 -0.16 7 7 -0.15 -0.14 -0.02 0.08 -0.04 -0.11 0.09 0.05 -0.05 8 7 -0.03 0.09 -0.12 -0.20 0.00 0.02 0.04 -0.06 0.15 9 1 -0.04 -0.42 -0.04 0.03 0.08 0.01 -0.07 -0.39 -0.06 10 1 -0.03 0.08 -0.01 -0.27 0.32 -0.04 0.03 -0.15 0.02 11 1 -0.08 -0.03 0.01 -0.32 -0.27 0.04 -0.31 -0.28 0.07 12 1 -0.42 0.04 0.04 0.08 -0.03 -0.01 -0.21 -0.04 0.03 13 1 0.42 -0.04 0.04 -0.08 0.03 -0.01 -0.21 -0.04 -0.03 14 1 0.08 0.03 0.01 0.32 0.27 0.04 -0.31 -0.28 -0.07 15 1 0.04 0.42 -0.04 -0.03 -0.08 0.01 -0.07 -0.39 0.06 16 1 0.03 -0.08 -0.01 0.27 -0.32 -0.04 0.03 -0.15 -0.02 25 26 27 A A A Frequencies -- 1091.1156 1131.6759 1386.4629 Red. masses -- 3.2223 3.4027 1.0938 Frc consts -- 2.2602 2.5675 1.2388 IR Inten -- 91.1941 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.09 -0.05 -0.03 -0.02 0.15 -0.02 0.02 0.00 2 7 0.02 -0.07 0.16 0.02 -0.03 0.15 -0.02 -0.02 0.00 3 7 -0.09 -0.02 -0.08 0.00 -0.04 -0.15 -0.03 0.00 0.00 4 7 0.06 0.04 -0.15 0.04 0.00 -0.15 0.00 -0.03 0.00 5 7 0.06 0.04 0.15 -0.04 0.00 -0.15 0.00 0.03 0.00 6 7 -0.05 0.09 0.05 0.03 0.02 0.15 0.02 -0.02 0.00 7 7 0.02 -0.07 -0.16 -0.02 0.03 0.15 0.02 0.02 0.00 8 7 -0.09 -0.02 0.08 0.00 0.04 -0.15 0.03 0.00 0.00 9 1 0.04 -0.21 -0.03 -0.03 -0.31 -0.08 0.35 -0.04 0.00 10 1 0.28 -0.31 0.07 0.20 -0.24 0.08 0.27 0.22 0.00 11 1 0.15 0.03 -0.02 -0.24 -0.20 0.08 0.22 -0.27 0.00 12 1 0.39 -0.07 -0.06 0.31 -0.03 -0.08 0.04 0.35 0.00 13 1 0.39 -0.07 0.06 -0.31 0.03 -0.08 -0.04 -0.35 0.00 14 1 0.15 0.03 0.02 0.24 0.20 0.08 -0.22 0.27 0.00 15 1 0.04 -0.21 0.03 0.03 0.31 -0.08 -0.35 0.04 0.00 16 1 0.28 -0.31 -0.07 -0.20 0.24 0.08 -0.27 -0.22 0.00 28 29 30 A A A Frequencies -- 1453.1138 1453.1146 1535.8233 Red. masses -- 1.1276 1.1276 1.0971 Frc consts -- 1.4028 1.4028 1.5246 IR Inten -- 0.0042 0.0042 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.03 2 7 0.02 0.01 0.02 0.02 0.02 -0.03 0.00 0.00 -0.03 3 7 0.03 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 4 7 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 5 7 0.00 0.00 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 6 7 0.02 -0.02 0.03 -0.01 0.02 0.02 0.00 0.00 0.03 7 7 0.02 0.01 -0.02 0.02 0.02 0.03 0.00 0.00 -0.03 8 7 0.03 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 9 1 -0.49 0.05 0.00 0.02 0.00 0.03 0.49 -0.05 0.00 10 1 -0.28 -0.23 0.02 -0.26 -0.21 -0.02 0.00 -0.01 -0.03 11 1 -0.21 0.26 -0.02 0.23 -0.28 -0.02 0.01 0.00 0.03 12 1 0.00 -0.02 -0.03 -0.05 -0.49 0.00 -0.05 -0.49 0.00 13 1 0.00 -0.02 0.03 -0.05 -0.49 0.00 0.05 0.49 0.00 14 1 -0.21 0.26 0.02 0.23 -0.28 0.02 -0.01 0.00 0.03 15 1 -0.49 0.05 0.00 0.02 0.00 -0.03 -0.49 0.05 0.00 16 1 -0.28 -0.23 -0.02 -0.26 -0.21 0.02 0.00 0.01 -0.03 31 32 33 A A A Frequencies -- 1535.9434 1554.8423 1562.4426 Red. masses -- 1.0970 1.0153 1.0453 Frc consts -- 1.5248 1.4461 1.5035 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 2 7 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 -0.02 3 7 0.00 0.00 -0.03 -0.01 0.00 0.00 -0.02 0.00 -0.01 4 7 0.00 0.00 0.03 0.00 -0.01 0.00 0.01 0.01 -0.02 5 7 0.00 0.00 0.03 0.00 0.01 0.00 0.01 0.01 0.02 6 7 -0.02 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 7 7 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 0.02 8 7 0.00 0.00 -0.03 0.01 0.00 0.00 -0.02 0.00 0.01 9 1 0.01 0.00 -0.03 0.35 -0.04 0.00 0.45 -0.05 -0.01 10 1 0.39 0.31 0.00 -0.27 -0.22 0.00 -0.12 -0.11 -0.02 11 1 -0.31 0.39 0.00 -0.22 0.27 0.00 -0.30 0.37 0.01 12 1 0.00 -0.01 0.03 0.04 0.35 0.00 -0.03 -0.22 -0.02 13 1 0.00 0.01 0.03 -0.04 -0.35 0.00 -0.03 -0.22 0.02 14 1 0.31 -0.39 0.00 0.22 -0.27 0.00 -0.30 0.37 -0.01 15 1 -0.01 0.00 -0.03 -0.35 0.04 0.00 0.45 -0.05 0.01 16 1 -0.39 -0.31 0.00 0.27 0.22 0.00 -0.12 -0.11 0.02 34 35 36 A A A Frequencies -- 1562.4439 3550.9259 3558.2362 Red. masses -- 1.0453 1.0736 1.0748 Frc consts -- 1.5035 7.9756 8.0177 IR Inten -- 0.0000 0.0000 0.0327 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 0.03 2 7 0.01 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.02 3 7 -0.01 0.01 0.02 0.00 0.01 0.02 0.00 -0.01 -0.03 4 7 0.00 -0.02 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 5 7 0.00 -0.02 0.01 0.01 0.00 0.02 0.00 0.00 0.00 6 7 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.03 7 7 0.01 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.02 8 7 -0.01 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.03 9 1 0.22 -0.03 0.02 -0.01 -0.09 -0.34 0.01 0.12 0.48 10 1 -0.37 -0.30 0.01 0.05 -0.07 0.34 -0.05 0.06 -0.32 11 1 0.11 -0.12 0.02 -0.07 -0.05 0.34 0.07 0.06 -0.36 12 1 0.05 0.45 -0.01 0.09 -0.01 -0.34 0.01 0.00 -0.02 13 1 0.05 0.45 0.01 -0.09 0.01 -0.34 0.01 0.00 0.03 14 1 0.11 -0.12 -0.02 0.07 0.05 0.34 0.07 0.06 0.36 15 1 0.22 -0.03 -0.02 0.01 0.09 -0.34 0.01 0.12 -0.48 16 1 -0.37 -0.30 -0.01 -0.05 0.07 0.34 -0.05 0.06 0.32 37 38 39 A A A Frequencies -- 3558.2373 3574.5460 3574.5592 Red. masses -- 1.0748 1.0762 1.0762 Frc consts -- 8.0177 8.1015 8.1016 IR Inten -- 0.0327 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.02 -0.01 -0.01 0.03 0.00 0.00 0.00 2 7 0.00 -0.01 0.03 -0.01 0.01 -0.03 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 4 7 0.01 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.03 5 7 0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.03 6 7 0.00 0.00 0.02 0.01 0.01 0.03 0.00 0.00 0.00 7 7 0.00 -0.01 -0.03 0.01 -0.01 -0.03 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 9 1 0.00 0.01 0.03 0.00 0.01 0.04 0.01 0.12 0.48 10 1 -0.06 0.07 -0.36 0.08 -0.10 0.48 -0.01 0.01 -0.04 11 1 -0.06 -0.05 0.32 0.10 0.08 -0.48 -0.01 -0.01 0.04 12 1 -0.12 0.01 0.48 0.01 0.00 -0.04 0.12 -0.01 -0.48 13 1 -0.12 0.01 -0.48 -0.01 0.00 -0.04 -0.12 0.01 -0.48 14 1 -0.06 -0.05 -0.32 -0.10 -0.08 -0.48 0.01 0.01 0.04 15 1 0.00 0.01 -0.03 0.00 -0.01 0.04 -0.01 -0.12 0.48 16 1 -0.06 0.07 0.36 -0.08 0.10 0.48 0.01 -0.01 -0.04 40 41 42 A A A Frequencies -- 3584.7098 3584.7112 3587.6289 Red. masses -- 1.0768 1.0768 1.0770 Frc consts -- 8.1527 8.1527 8.1677 IR Inten -- 0.0000 0.0000 12.0021 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 -0.03 -0.01 0.00 0.02 -0.01 0.00 0.02 2 7 0.00 0.01 -0.02 -0.01 0.01 -0.03 0.00 -0.01 0.02 3 7 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.02 4 7 0.00 0.00 0.00 0.01 0.00 -0.03 -0.01 0.00 0.02 5 7 0.00 0.00 0.00 0.01 0.00 0.03 0.01 0.00 0.02 6 7 0.01 0.01 0.03 -0.01 0.00 -0.02 0.01 0.00 0.02 7 7 0.00 0.01 0.02 -0.01 0.01 0.03 0.00 0.01 0.02 8 7 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 0.02 9 1 0.01 0.12 0.48 0.00 0.02 0.06 -0.01 -0.09 -0.34 10 1 0.05 -0.06 0.30 0.06 -0.08 0.38 -0.06 0.07 -0.34 11 1 -0.08 -0.06 0.38 0.06 0.05 -0.30 0.07 0.06 -0.34 12 1 0.02 0.00 -0.06 -0.12 0.01 0.48 0.09 -0.01 -0.34 13 1 0.02 0.00 0.06 -0.12 0.01 -0.48 -0.09 0.01 -0.34 14 1 -0.08 -0.06 -0.38 0.06 0.05 0.30 -0.07 -0.06 -0.34 15 1 0.01 0.12 -0.48 0.00 0.02 -0.06 0.01 0.09 -0.34 16 1 0.05 -0.06 -0.30 0.06 -0.08 -0.38 0.06 -0.07 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 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 Molecular mass: 120.08719 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 742.14654 742.148411378.34802 X 0.99857 0.05341 0.00002 Y -0.05341 0.99857 -0.00002 Z -0.00002 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11671 0.11671 0.06284 Rotational constants (GHZ): 2.43179 2.43178 1.30935 Zero-point vibrational energy 346204.3 (Joules/Mol) 82.74481 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.62 228.91 425.56 426.20 647.59 (Kelvin) 647.59 701.87 724.56 724.57 754.45 754.45 763.26 765.62 865.78 867.66 990.21 990.21 1124.17 1447.17 1448.00 1448.01 1548.70 1549.59 1569.86 1569.87 1628.23 1994.81 2090.70 2090.71 2209.70 2209.88 2237.07 2248.00 2248.01 5108.98 5119.50 5119.50 5142.97 5142.99 5157.59 5157.59 5161.79 Zero-point correction= 0.131862 (Hartree/Particle) Thermal correction to Energy= 0.139737 Thermal correction to Enthalpy= 0.140682 Thermal correction to Gibbs Free Energy= 0.100389 Sum of electronic and zero-point Energies= -442.550036 Sum of electronic and thermal Energies= -442.542160 Sum of electronic and thermal Enthalpies= -442.541216 Sum of electronic and thermal Free Energies= -442.581509 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.687 31.930 84.803 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.264 Rotational 0.889 2.981 28.120 Vibrational 85.909 25.968 16.419 Vibration 1 0.620 1.895 2.588 Vibration 2 0.621 1.892 2.560 Vibration 3 0.690 1.682 1.441 Vibration 4 0.690 1.681 1.438 Vibration 5 0.809 1.361 0.795 Vibration 6 0.809 1.361 0.795 Vibration 7 0.844 1.277 0.689 Vibration 8 0.859 1.242 0.649 Vibration 9 0.859 1.242 0.649 Vibration 10 0.879 1.196 0.600 Vibration 11 0.879 1.196 0.600 Vibration 12 0.885 1.183 0.586 Vibration 13 0.887 1.179 0.582 Vibration 14 0.960 1.028 0.447 Vibration 15 0.961 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.667232D-46 -46.175723 -106.323532 Total V=0 0.299620D+15 14.476570 33.333535 Vib (Bot) 0.413581D-59 -59.383440 -136.735423 Vib (Bot) 1 0.129045D+01 0.110740 0.254988 Vib (Bot) 2 0.127104D+01 0.104158 0.239833 Vib (Bot) 3 0.644489D+00 -0.190785 -0.439298 Vib (Bot) 4 0.643357D+00 -0.191548 -0.441055 Vib (Bot) 5 0.380971D+00 -0.419108 -0.965033 Vib (Bot) 6 0.380969D+00 -0.419110 -0.965037 Vib (Bot) 7 0.340532D+00 -0.467842 -1.077247 Vib (Bot) 8 0.325315D+00 -0.487696 -1.122962 Vib (Bot) 9 0.325310D+00 -0.487703 -1.122977 Vib (Bot) 10 0.306591D+00 -0.513440 -1.182240 Vib (Bot) 11 0.306589D+00 -0.513444 -1.182248 Vib (Bot) 12 0.301334D+00 -0.520951 -1.199535 Vib (Bot) 13 0.299947D+00 -0.522955 -1.204149 Vib (Bot) 14 0.247696D+00 -0.606081 -1.395554 Vib (Bot) 15 0.246828D+00 -0.607606 -1.399064 Vib (V=0) 0.185718D+02 1.268854 2.921645 Vib (V=0) 1 0.188393D+01 0.275064 0.633358 Vib (V=0) 2 0.186585D+01 0.270876 0.623714 Vib (V=0) 3 0.131570D+01 0.119157 0.274368 Vib (V=0) 4 0.131481D+01 0.118862 0.273689 Vib (V=0) 5 0.112860D+01 0.052540 0.120978 Vib (V=0) 6 0.112860D+01 0.052540 0.120978 Vib (V=0) 7 0.110495D+01 0.043342 0.099798 Vib (V=0) 8 0.109651D+01 0.040014 0.092137 Vib (V=0) 9 0.109651D+01 0.040013 0.092134 Vib (V=0) 10 0.108651D+01 0.036035 0.082974 Vib (V=0) 11 0.108651D+01 0.036035 0.082973 Vib (V=0) 12 0.108378D+01 0.034942 0.080458 Vib (V=0) 13 0.108307D+01 0.034656 0.079798 Vib (V=0) 14 0.105799D+01 0.024482 0.056371 Vib (V=0) 15 0.105761D+01 0.024324 0.056008 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517250D+08 7.713700 17.761451 Rotational 0.311900D+06 5.494016 12.650440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000026300 -0.000029792 -0.000001850 2 7 0.000030552 0.000027412 -0.000001305 3 7 0.000001659 0.000003622 0.000000730 4 7 -0.000003794 0.000000240 0.000000352 5 7 0.000003995 -0.000000333 -0.000000200 6 7 -0.000026483 0.000029621 -0.000001006 7 7 -0.000030874 -0.000028394 0.000000007 8 7 -0.000001556 -0.000002950 0.000001058 9 1 -0.000000087 -0.000005029 0.000000930 10 1 0.000003386 -0.000000256 0.000000241 11 1 -0.000000525 -0.000003422 0.000000217 12 1 0.000004917 -0.000000105 0.000000714 13 1 -0.000004764 0.000000372 0.000000656 14 1 0.000000819 0.000003620 -0.000000837 15 1 0.000000129 0.000005114 0.000000948 16 1 -0.000003675 0.000000278 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030874 RMS 0.000011921 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 --- 0.00255 0.00264 0.01128 0.01128 0.01417 Eigenvalues --- 0.01475 0.01475 0.01572 0.02499 0.02507 Eigenvalues --- 0.03790 0.03793 0.05496 0.05496 0.09109 Eigenvalues --- 0.10275 0.10275 0.12515 0.12611 0.14765 Eigenvalues --- 0.14766 0.18724 0.18724 0.21016 0.21016 Eigenvalues --- 0.23726 0.29352 0.29352 0.29831 0.45891 Eigenvalues --- 0.45934 0.50702 0.50702 0.54270 0.80787 Eigenvalues --- 0.85992 0.85992 1.06749 1.06756 1.15860 Eigenvalues --- 1.15861 1.20875 Angle between quadratic step and forces= 73.12 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000004 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.58801 0.00003 0.00000 0.00005 0.00006 2.58807 Y1 2.13641 -0.00003 0.00000 -0.00003 -0.00004 2.13636 Z1 0.34991 0.00000 0.00000 0.00002 0.00002 0.34993 X2 -2.13641 0.00003 0.00000 0.00003 0.00004 -2.13636 Y2 2.58802 0.00003 0.00000 0.00006 0.00007 2.58809 Z2 0.34980 0.00000 0.00000 0.00001 0.00001 0.34982 X3 0.31934 0.00000 0.00000 -0.00001 0.00000 0.31935 Y3 3.34065 0.00000 0.00000 0.00003 0.00003 3.34069 Z3 -0.34998 0.00000 0.00000 0.00000 0.00000 -0.34998 X4 -3.34066 0.00000 0.00000 -0.00003 -0.00003 -3.34069 Y4 0.31933 0.00000 0.00000 -0.00002 0.00000 0.31933 Z4 -0.34998 0.00000 0.00000 -0.00001 0.00000 -0.34999 X5 3.34067 0.00000 0.00000 0.00003 0.00003 3.34070 Y5 -0.31935 0.00000 0.00000 0.00001 0.00000 -0.31935 Z5 -0.34983 0.00000 0.00000 -0.00001 0.00000 -0.34983 X6 -2.58803 -0.00003 0.00000 -0.00005 -0.00006 -2.58809 Y6 -2.13639 0.00003 0.00000 0.00003 0.00004 -2.13635 Z6 0.34990 0.00000 0.00000 0.00002 0.00002 0.34992 X7 2.13639 -0.00003 0.00000 -0.00003 -0.00004 2.13635 Y7 -2.58800 -0.00003 0.00000 -0.00006 -0.00007 -2.58807 Z7 0.35002 0.00000 0.00000 0.00001 0.00002 0.35003 X8 -0.31933 0.00000 0.00000 0.00001 0.00000 -0.31933 Y8 -3.34067 0.00000 0.00000 -0.00003 -0.00003 -3.34070 Z8 -0.34984 0.00000 0.00000 0.00000 0.00000 -0.34984 X9 0.36212 0.00000 0.00000 -0.00009 -0.00007 0.36205 Y9 3.78762 -0.00001 0.00000 -0.00027 -0.00027 3.78735 Z9 -2.20669 0.00000 0.00000 -0.00008 -0.00007 -2.20676 X10 -2.42227 0.00000 0.00000 0.00005 0.00006 -2.42220 Y10 2.93430 0.00000 0.00000 -0.00011 -0.00010 2.93421 Z10 2.20650 0.00000 0.00000 0.00005 0.00005 2.20655 X11 2.93423 0.00000 0.00000 -0.00013 -0.00012 2.93411 Y11 2.42229 0.00000 0.00000 -0.00006 -0.00008 2.42221 Z11 2.20661 0.00000 0.00000 0.00006 0.00006 2.20668 X12 -3.78763 0.00000 0.00000 0.00027 0.00028 -3.78735 Y12 0.36203 0.00000 0.00000 -0.00010 -0.00008 0.36195 Z12 -2.20669 0.00000 0.00000 -0.00008 -0.00008 -2.20677 X13 3.78772 0.00000 0.00000 -0.00027 -0.00027 3.78745 Y13 -0.36214 0.00000 0.00000 0.00010 0.00008 -0.36205 Z13 -2.20651 0.00000 0.00000 -0.00008 -0.00008 -2.20659 X14 -2.93432 0.00000 0.00000 0.00013 0.00012 -2.93420 Y14 -2.42218 0.00000 0.00000 0.00007 0.00008 -2.42210 Z14 2.20660 0.00000 0.00000 0.00006 0.00006 2.20667 X15 -0.36203 0.00000 0.00000 0.00009 0.00007 -0.36195 Y15 -3.78772 0.00001 0.00000 0.00027 0.00027 -3.78745 Z15 -2.20652 0.00000 0.00000 -0.00008 -0.00007 -2.20660 X16 2.42218 0.00000 0.00000 -0.00005 -0.00007 2.42211 Y16 -2.93420 0.00000 0.00000 0.00011 0.00010 -2.93410 Z16 2.20674 0.00000 0.00000 0.00005 0.00005 2.20679 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.089218D-08 Optimization completed. -- Stationary point found. 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ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 32 minutes 25.0 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 17:58:53 2013.