Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86236/Gau-18471.inp" -scrdir="/home/scan-user-1/run/86236/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18472. 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 24-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6338360.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; ------------ Pyrrole_freq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.33111 -1.12417 -0.00006 C -0.98187 -0.7119 -0.00007 C -0.98187 0.7119 0.00001 C 0.33111 1.12417 0.00007 N 1.12093 0. 0.00004 H 2.12656 0. 0.00012 H 0.76348 -2.11144 -0.0001 H -1.84543 -1.35851 -0.00014 H -1.84542 1.35851 0.00001 H 0.76349 2.11144 0.00014 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 0.331105 -1.124165 -0.000055 2 6 0 -0.981871 -0.711896 -0.000071 3 6 0 -0.981869 0.711898 0.000006 4 6 0 0.331108 1.124165 0.000073 5 7 0 1.120926 -0.000002 0.000037 6 1 0 2.126556 -0.000003 0.000122 7 1 0 0.763482 -2.111442 -0.000103 8 1 0 -1.845425 -1.358505 -0.000141 9 1 0 -1.845421 1.358510 0.000007 10 1 0 0.763489 2.111440 0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376180 0.000000 3 C 2.257217 1.423794 0.000000 4 C 2.248330 2.257218 1.376180 0.000000 5 N 1.373885 2.220033 2.220033 1.373886 0.000000 6 H 2.118345 3.188904 3.188904 2.118345 1.005630 7 H 1.077806 2.237183 3.319262 3.264368 2.141482 8 H 2.189109 1.078809 2.243278 3.301658 3.262632 9 H 3.301657 2.243279 1.078809 2.189109 3.262632 10 H 3.264368 3.319263 2.237184 1.077806 2.141483 6 7 8 9 10 6 H 0.000000 7 H 2.513194 0.000000 8 H 4.197876 2.715384 0.000000 9 H 4.197876 4.341306 2.717015 0.000000 10 H 2.513194 4.222882 4.341307 2.715385 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 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 0.331090 -1.124169 -0.000055 2 6 0 -0.981881 -0.711882 -0.000071 3 6 0 -0.981859 0.711912 0.000006 4 6 0 0.331123 1.124161 0.000073 5 7 0 1.120926 -0.000017 0.000037 6 1 0 2.126556 -0.000032 0.000122 7 1 0 0.763453 -2.111452 -0.000103 8 1 0 -1.845444 -1.358480 -0.000141 9 1 0 -1.845402 1.358535 0.000007 10 1 0 0.763518 2.111430 0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1555547 9.0310219 4.5464310 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.9545093592 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 120 RedAO= T EigKep= 5.87D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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=27424915. 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) = -210.226081453 A.U. after 14 cycles NFock= 14 Conv=0.50D-09 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 120 NOA= 18 NOB= 18 NVA= 102 NVB= 102 **** Warning!!: The largest alpha MO coefficient is 0.15480012D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=27361830. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 5.56D-15 3.03D-09 XBig12= 5.63D+01 5.32D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 5.56D-15 3.03D-09 XBig12= 1.06D+01 8.30D-01. 30 vectors produced by pass 2 Test12= 5.56D-15 3.03D-09 XBig12= 9.72D-02 7.95D-02. 30 vectors produced by pass 3 Test12= 5.56D-15 3.03D-09 XBig12= 1.38D-04 2.43D-03. 30 vectors produced by pass 4 Test12= 5.56D-15 3.03D-09 XBig12= 1.37D-07 1.28D-04. 21 vectors produced by pass 5 Test12= 5.56D-15 3.03D-09 XBig12= 6.08D-11 2.08D-06. 3 vectors produced by pass 6 Test12= 5.56D-15 3.03D-09 XBig12= 3.82D-14 4.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 174 with 33 vectors. Isotropic polarizability for W= 0.000000 44.78 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35312 -10.18428 -10.18426 -10.14802 -10.14759 Alpha occ. eigenvalues -- -0.97320 -0.76966 -0.71791 -0.58823 -0.56280 Alpha occ. eigenvalues -- -0.54296 -0.42889 -0.42245 -0.40408 -0.38791 Alpha occ. eigenvalues -- -0.37365 -0.24280 -0.21241 Alpha virt. eigenvalues -- 0.03654 0.03674 0.08015 0.08417 0.08861 Alpha virt. eigenvalues -- 0.10594 0.11692 0.22107 0.22137 0.25754 Alpha virt. eigenvalues -- 0.30003 0.30969 0.37250 0.41153 0.41185 Alpha virt. eigenvalues -- 0.41725 0.41843 0.45411 0.47083 0.48384 Alpha virt. eigenvalues -- 0.48421 0.55887 0.60563 0.60588 0.66044 Alpha virt. eigenvalues -- 0.66667 0.66969 0.67115 0.71338 0.74929 Alpha virt. eigenvalues -- 0.78314 0.80437 0.82148 0.93114 0.95546 Alpha virt. eigenvalues -- 0.96026 1.04337 1.09420 1.13089 1.13309 Alpha virt. eigenvalues -- 1.17625 1.18343 1.32174 1.46362 1.49177 Alpha virt. eigenvalues -- 1.54425 1.55686 1.55896 1.57772 1.61876 Alpha virt. eigenvalues -- 1.66811 1.67078 1.71184 1.77146 1.80057 Alpha virt. eigenvalues -- 1.82294 1.82607 1.88543 1.92418 1.95187 Alpha virt. eigenvalues -- 1.98351 1.99742 2.08386 2.13441 2.23430 Alpha virt. eigenvalues -- 2.29220 2.37541 2.42593 2.43829 2.49597 Alpha virt. eigenvalues -- 2.51278 2.54389 2.58719 2.61496 2.63076 Alpha virt. eigenvalues -- 2.65726 2.67240 2.70125 2.70644 2.74550 Alpha virt. eigenvalues -- 2.82622 2.85110 2.92988 2.99332 3.16641 Alpha virt. eigenvalues -- 3.28734 3.39429 3.41980 3.47995 3.53196 Alpha virt. eigenvalues -- 3.75790 3.76379 4.02514 4.07767 4.25596 Alpha virt. eigenvalues -- 4.90575 5.11363 23.65472 23.89256 24.13970 Alpha virt. eigenvalues -- 24.20519 35.57740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888509 0.561454 -0.103136 -0.154111 0.413456 -0.034707 2 C 0.561454 4.891068 0.541654 -0.103136 -0.073155 0.007865 3 C -0.103136 0.541654 4.891068 0.561454 -0.073155 0.007865 4 C -0.154111 -0.103136 0.561454 4.888510 0.413456 -0.034707 5 N 0.413456 -0.073155 -0.073155 0.413456 6.336934 0.371137 6 H -0.034707 0.007865 0.007865 -0.034707 0.371137 0.468699 7 H 0.411907 -0.035233 0.005163 0.006177 -0.034749 -0.003919 8 H -0.043209 0.422331 -0.043163 0.011098 0.004074 -0.000337 9 H 0.011098 -0.043163 0.422331 -0.043209 0.004074 -0.000337 10 H 0.006177 0.005163 -0.035232 0.411907 -0.034749 -0.003919 7 8 9 10 1 C 0.411907 -0.043209 0.011098 0.006177 2 C -0.035233 0.422331 -0.043163 0.005163 3 C 0.005163 -0.043163 0.422331 -0.035232 4 C 0.006177 0.011098 -0.043209 0.411907 5 N -0.034749 0.004074 0.004074 -0.034749 6 H -0.003919 -0.000337 -0.000337 -0.003919 7 H 0.554429 -0.001966 -0.000238 -0.000299 8 H -0.001966 0.569861 -0.004492 -0.000238 9 H -0.000238 -0.004492 0.569861 -0.001966 10 H -0.000299 -0.000238 -0.001966 0.554428 Mulliken charges: 1 1 C 0.042563 2 C -0.174850 3 C -0.174849 4 C 0.042561 5 N -0.327322 6 H 0.222360 7 H 0.098728 8 H 0.086041 9 H 0.086041 10 H 0.098728 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.141290 2 C -0.088809 3 C -0.088808 4 C 0.141289 5 N -0.104962 APT charges: 1 1 C 0.019854 2 C -0.101413 3 C -0.101411 4 C 0.019852 5 N -0.323270 6 H 0.231307 7 H 0.068791 8 H 0.058749 9 H 0.058749 10 H 0.068791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088645 2 C -0.042663 3 C -0.042662 4 C 0.088644 5 N -0.091963 Electronic spatial extent (au): = 305.5006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9413 Y= 0.0000 Z= 0.0001 Tot= 1.9413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6334 YY= -26.8030 ZZ= -33.6962 XY= 0.0000 XZ= 0.0005 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4108 YY= 1.2412 ZZ= -5.6521 XY= 0.0000 XZ= 0.0005 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5991 YYY= -0.0001 ZZZ= 0.0003 XYY= 2.7766 XXY= -0.0001 XXZ= 0.0007 XZZ= 2.3378 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -150.4741 YYYY= -176.7291 ZZZZ= -37.2681 XXXY= -0.0003 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= -0.0025 ZZZX= -0.0029 ZZZY= -0.0053 XXYY= -55.9331 XXZZ= -40.6886 YYZZ= -43.7362 XXYZ= -0.0009 YYXZ= -0.0005 ZZXY= -0.0001 N-N= 1.609545093592D+02 E-N=-8.106607128843D+02 KE= 2.093569195349D+02 Exact polarizability: 54.351 0.000 55.569 0.001 0.002 24.411 Approx polarizability: 88.754 0.000 86.236 0.002 0.003 36.127 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 --- -3.3032 -0.0007 -0.0005 -0.0005 5.1258 6.2566 Low frequencies --- 471.6446 630.8539 640.6732 Diagonal vibrational polarizability: 1.3014209 0.8987382 16.9706679 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 -- 471.6446 630.8539 640.6732 Red. masses -- 1.4448 3.1100 2.3178 Frc consts -- 0.1894 0.7292 0.5605 IR Inten -- 77.2231 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 -0.18 2 6 0.00 0.00 -0.01 0.00 0.00 0.27 0.00 0.00 0.10 3 6 0.00 0.00 -0.01 0.00 0.00 -0.27 0.00 0.00 0.10 4 6 0.00 0.00 -0.05 0.00 0.00 0.15 0.00 0.00 -0.18 5 7 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.17 6 1 0.00 0.00 -0.95 0.00 0.00 0.00 0.00 0.00 0.70 7 1 0.00 0.00 -0.13 0.00 0.00 -0.42 0.00 0.00 -0.44 8 1 0.00 0.00 0.11 0.00 0.00 0.48 0.00 0.00 -0.08 9 1 0.00 0.00 0.11 0.00 0.00 -0.48 0.00 0.00 -0.08 10 1 0.00 0.00 -0.13 0.00 0.00 0.42 0.00 0.00 -0.44 4 5 6 A A A Frequencies -- 686.2806 727.5625 830.4777 Red. masses -- 1.3047 1.1868 1.2266 Frc consts -- 0.3621 0.3702 0.4984 IR Inten -- 0.0000 148.4996 2.0230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 0.07 2 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.07 4 6 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.07 5 7 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.18 7 1 0.00 0.00 0.63 0.00 0.00 -0.46 0.00 0.00 -0.49 8 1 0.00 0.00 0.30 0.00 0.00 -0.51 0.00 0.00 0.48 9 1 0.00 0.00 -0.30 0.00 0.00 -0.51 0.00 0.00 0.48 10 1 0.00 0.00 -0.63 0.00 0.00 -0.46 0.00 0.00 -0.49 7 8 9 A A A Frequencies -- 878.2826 881.3970 902.2198 Red. masses -- 1.2977 5.2424 3.9729 Frc consts -- 0.5898 2.3995 1.9054 IR Inten -- 0.0000 1.3455 0.2083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.16 -0.18 0.00 -0.04 0.24 0.00 2 6 0.00 0.00 0.11 0.26 0.24 0.00 -0.13 0.03 0.00 3 6 0.00 0.00 -0.11 -0.26 0.24 0.00 -0.13 -0.03 0.00 4 6 0.00 0.00 0.04 -0.16 -0.18 0.00 -0.04 -0.24 0.00 5 7 0.00 0.00 0.00 0.00 -0.11 0.00 0.31 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.33 0.00 0.32 0.00 0.00 7 1 0.00 0.00 0.26 -0.14 -0.31 0.00 -0.41 0.09 0.00 8 1 0.00 0.00 -0.65 0.35 0.14 0.00 0.15 -0.36 0.00 9 1 0.00 0.00 0.65 -0.35 0.14 0.00 0.15 0.36 0.00 10 1 0.00 0.00 -0.26 0.14 -0.31 0.00 -0.41 -0.09 0.00 10 11 12 A A A Frequencies -- 1034.0965 1066.8714 1092.4606 Red. masses -- 1.4187 1.3755 1.5465 Frc consts -- 0.8939 0.9224 1.0874 IR Inten -- 30.4398 27.3171 8.9647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.04 0.10 0.00 0.05 0.12 0.00 2 6 0.02 0.10 0.00 0.06 0.00 0.00 -0.05 0.07 0.00 3 6 0.02 -0.10 0.00 -0.06 0.00 0.00 -0.05 -0.07 0.00 4 6 -0.03 0.04 0.00 0.04 0.10 0.00 0.05 -0.12 0.00 5 7 0.10 0.00 0.00 0.00 -0.07 0.00 -0.04 0.00 0.00 6 1 0.10 0.00 0.00 0.00 -0.40 0.00 -0.04 0.00 0.00 7 1 -0.32 -0.17 0.00 -0.32 -0.02 0.00 0.46 0.30 0.00 8 1 -0.28 0.52 0.00 0.37 -0.41 0.00 -0.24 0.34 0.00 9 1 -0.28 -0.52 0.00 -0.37 -0.41 0.00 -0.24 -0.34 0.00 10 1 -0.32 0.17 0.00 0.32 -0.02 0.00 0.46 -0.30 0.00 13 14 15 A A A Frequencies -- 1158.9038 1174.0425 1308.9771 Red. masses -- 1.2616 3.7375 1.3746 Frc consts -- 0.9983 3.0353 1.3877 IR Inten -- 2.1788 2.4456 1.0843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.00 -0.04 0.17 0.00 -0.08 -0.06 0.00 2 6 -0.02 -0.03 0.00 0.19 0.17 0.00 -0.05 0.07 0.00 3 6 0.02 -0.03 0.00 0.19 -0.17 0.00 0.05 0.07 0.00 4 6 0.05 -0.04 0.00 -0.04 -0.17 0.00 0.08 -0.06 0.00 5 7 0.00 0.10 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.67 0.00 -0.25 0.00 0.00 0.00 0.30 0.00 7 1 -0.45 -0.21 0.00 -0.43 0.04 0.00 0.43 0.16 0.00 8 1 0.04 -0.11 0.00 0.40 -0.07 0.00 0.29 -0.39 0.00 9 1 -0.04 -0.11 0.00 0.40 0.07 0.00 -0.29 -0.39 0.00 10 1 0.45 -0.21 0.00 -0.43 -0.04 0.00 -0.43 0.16 0.00 16 17 18 A A A Frequencies -- 1417.7594 1455.7613 1500.5192 Red. masses -- 4.2533 3.0258 2.7228 Frc consts -- 5.0371 3.7781 3.6120 IR Inten -- 4.0560 6.1910 7.5108 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.15 0.00 -0.13 -0.12 0.00 0.23 0.05 0.00 2 6 -0.16 0.30 0.00 0.11 -0.01 0.00 -0.09 -0.06 0.00 3 6 -0.16 -0.30 0.00 -0.11 -0.01 0.00 -0.09 0.06 0.00 4 6 0.11 0.15 0.00 0.13 -0.12 0.00 0.23 -0.05 0.00 5 7 0.00 0.00 0.00 0.00 0.28 0.00 -0.12 0.00 0.00 6 1 0.02 0.00 0.00 0.00 -0.89 0.00 -0.14 0.00 0.00 7 1 0.16 -0.15 0.00 0.04 -0.05 0.00 -0.53 -0.28 0.00 8 1 0.37 -0.41 0.00 0.04 0.10 0.00 -0.22 0.06 0.00 9 1 0.37 0.41 0.00 -0.04 0.10 0.00 -0.22 -0.06 0.00 10 1 0.16 0.15 0.00 -0.04 -0.05 0.00 -0.53 0.28 0.00 19 20 21 A A A Frequencies -- 1577.0232 3228.7936 3239.9625 Red. masses -- 3.0144 1.0883 1.0931 Frc consts -- 4.4171 6.6844 6.7608 IR Inten -- 4.1294 3.2515 5.1192 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.07 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 2 6 -0.20 0.08 0.00 -0.05 -0.03 0.00 -0.04 -0.03 0.00 3 6 0.20 0.08 0.00 0.05 -0.03 0.00 -0.04 0.03 0.00 4 6 -0.18 -0.07 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 5 7 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.59 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.19 -0.27 0.00 0.10 -0.23 0.00 0.15 -0.36 0.00 8 1 0.08 -0.35 0.00 0.53 0.39 0.00 0.47 0.35 0.00 9 1 -0.08 -0.35 0.00 -0.53 0.39 0.00 0.47 -0.35 0.00 10 1 0.19 -0.27 0.00 -0.10 -0.23 0.00 0.15 0.36 0.00 22 23 24 A A A Frequencies -- 3255.6801 3261.7588 3674.8946 Red. masses -- 1.0996 1.1067 1.0808 Frc consts -- 6.8669 6.9374 8.5997 IR Inten -- 5.4672 0.1700 60.7097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 2 6 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 4 6 0.03 0.05 0.00 0.02 0.05 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 6 1 0.00 0.01 0.00 0.02 0.00 0.00 1.00 0.00 0.00 7 1 0.26 -0.60 0.00 -0.24 0.54 0.00 0.00 -0.01 0.00 8 1 -0.20 -0.15 0.00 0.31 0.23 0.00 0.00 0.00 0.00 9 1 0.20 -0.15 0.00 0.31 -0.23 0.00 0.00 0.00 0.00 10 1 -0.26 -0.60 0.00 -0.24 -0.54 0.00 0.00 0.01 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 67.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 197.11981 199.83798 396.95779 X 1.00000 0.00001 -0.00003 Y -0.00001 1.00000 -0.00006 Z 0.00003 0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43940 0.43342 0.21819 Rotational constants (GHZ): 9.15555 9.03102 4.54643 Zero-point vibrational energy 215907.4 (Joules/Mol) 51.60310 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 678.59 907.66 921.78 987.40 1046.80 (Kelvin) 1194.87 1263.65 1268.13 1298.09 1487.83 1534.99 1571.81 1667.40 1689.18 1883.32 2039.84 2094.51 2158.91 2268.98 4645.51 4661.58 4684.19 4692.94 5287.35 Zero-point correction= 0.082235 (Hartree/Particle) Thermal correction to Energy= 0.086213 Thermal correction to Enthalpy= 0.087157 Thermal correction to Gibbs Free Energy= 0.055838 Sum of electronic and zero-point Energies= -210.143847 Sum of electronic and thermal Energies= -210.139868 Sum of electronic and thermal Enthalpies= -210.138924 Sum of electronic and thermal Free Energies= -210.170244 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.100 14.833 65.918 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.526 Rotational 0.889 2.981 24.262 Vibrational 52.322 8.871 3.129 Vibration 1 0.829 1.313 0.733 Q Log10(Q) Ln(Q) Total Bot 0.207246D-25 -25.683513 -59.138475 Total V=0 0.138605D+13 12.141779 27.957480 Vib (Bot) 0.214579D-37 -37.668414 -86.734728 Vib (Bot) 1 0.357134D+00 -0.447169 -1.029644 Vib (V=0) 0.143509D+01 0.156879 0.361227 Vib (V=0) 1 0.111445D+01 0.047059 0.108358 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.215763D+08 7.333978 16.887107 Rotational 0.447634D+05 4.650923 10.709145 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000485 -0.000003355 0.000001211 2 6 -0.000001648 0.000002387 -0.000001134 3 6 -0.000001590 -0.000001727 -0.000000071 4 6 -0.000000346 0.000001860 0.000000725 5 7 0.000002280 0.000000906 -0.000000280 6 1 0.000000436 -0.000000079 -0.000001015 7 1 0.000000315 -0.000000121 0.000000420 8 1 0.000000389 -0.000000308 -0.000000111 9 1 0.000000404 0.000000169 0.000000029 10 1 0.000000247 0.000000269 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003355 RMS 0.000001162 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 --- 0.01477 0.02322 0.02727 0.04433 0.05019 Eigenvalues --- 0.05131 0.05341 0.05777 0.06168 0.16392 Eigenvalues --- 0.18565 0.19589 0.19995 0.22038 0.22397 Eigenvalues --- 0.40984 0.43015 0.73849 0.80424 1.05807 Eigenvalues --- 1.08640 1.25230 1.29860 1.30813 Angle between quadratic step and forces= 71.56 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000000 0.000003 0.000000 -0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.62570 0.00000 0.00000 0.00000 0.00000 0.62570 Y1 -2.12436 0.00000 0.00000 0.00000 0.00000 -2.12437 Z1 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 X2 -1.85547 0.00000 0.00000 0.00000 0.00000 -1.85547 Y2 -1.34529 0.00000 0.00000 0.00000 0.00000 -1.34529 Z2 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00015 X3 -1.85546 0.00000 0.00000 0.00000 0.00000 -1.85547 Y3 1.34529 0.00000 0.00000 0.00000 0.00000 1.34529 Z3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 X4 0.62570 0.00000 0.00000 0.00000 0.00000 0.62570 Y4 2.12436 0.00000 0.00000 0.00000 0.00000 2.12437 Z4 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 X5 2.11824 0.00000 0.00000 0.00000 0.00000 2.11825 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.00007 0.00000 0.00000 0.00001 0.00002 0.00009 X6 4.01861 0.00000 0.00000 0.00000 0.00000 4.01861 Y6 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z6 0.00023 0.00000 0.00000 -0.00007 -0.00006 0.00017 X7 1.44277 0.00000 0.00000 0.00000 0.00000 1.44277 Y7 -3.99005 0.00000 0.00000 0.00000 0.00000 -3.99005 Z7 -0.00019 0.00000 0.00000 0.00003 0.00003 -0.00016 X8 -3.48735 0.00000 0.00000 0.00000 0.00000 -3.48735 Y8 -2.56720 0.00000 0.00000 0.00000 0.00000 -2.56721 Z8 -0.00027 0.00000 0.00000 -0.00001 -0.00002 -0.00028 X9 -3.48734 0.00000 0.00000 0.00000 0.00000 -3.48734 Y9 2.56721 0.00000 0.00000 0.00000 0.00000 2.56722 Z9 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 X10 1.44279 0.00000 0.00000 0.00000 0.00000 1.44278 Y10 3.99004 0.00000 0.00000 0.00000 0.00000 3.99005 Z10 0.00027 0.00000 0.00000 0.00002 0.00002 0.00029 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-8.517310D-11 Optimization completed. -- Stationary point found. 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