Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10022986/Gau-14340.inp" -scrdir="/home/scan-user-1/run/10022986/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14341. 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 21-Nov-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3077013.cx1b/rwf ---------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.73418 0.57929 0.00007 C -0.7342 0.57926 -0.00003 H 1.185 1.57671 0.00002 H -1.18508 1.57667 -0.00013 C -1.50558 -0.51062 0.00002 H -2.58511 -0.46835 -0.00005 H -1.12021 -1.5203 0.00012 C 1.50561 -0.51062 -0.00003 H 1.12021 -1.5203 -0.00009 H 2.5851 -0.46833 -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 0.734183 0.579294 0.000066 2 6 0 -0.734197 0.579262 -0.000026 3 1 0 1.185004 1.576706 0.000020 4 1 0 -1.185075 1.576669 -0.000130 5 6 0 -1.505584 -0.510620 0.000015 6 1 0 -2.585114 -0.468348 -0.000049 7 1 0 -1.120210 -1.520298 0.000117 8 6 0 1.505614 -0.510619 -0.000028 9 1 0 1.120206 -1.520301 -0.000087 10 1 0 2.585096 -0.468329 -0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468380 0.000000 3 H 1.094564 2.162921 0.000000 4 H 2.162940 1.094583 2.370079 0.000000 5 C 2.490877 1.335246 3.405318 2.111753 0.000000 6 H 3.480702 2.126824 4.289060 2.478347 1.080357 7 H 2.801260 2.134750 3.860757 3.097646 1.080723 8 C 1.335296 2.490902 2.111804 3.405375 3.011198 9 H 2.134786 2.801245 3.097685 3.860770 2.813224 10 H 2.126827 3.480683 2.478392 4.289080 4.090899 6 7 8 9 10 6 H 0.000000 7 H 1.803481 0.000000 8 C 4.090946 2.813255 0.000000 9 H 3.851753 2.240416 1.080739 0.000000 10 H 5.170210 3.851744 1.080310 1.803482 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] 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 -0.734183 0.579294 -0.000066 2 6 0 0.734197 0.579262 0.000026 3 1 0 -1.185004 1.576706 -0.000020 4 1 0 1.185075 1.576669 0.000130 5 6 0 1.505584 -0.510620 -0.000015 6 1 0 2.585114 -0.468348 0.000049 7 1 0 1.120210 -1.520298 -0.000117 8 6 0 -1.505614 -0.510619 0.000028 9 1 0 -1.120206 -1.520301 0.000087 10 1 0 -2.585096 -0.468329 0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7034105 5.8648504 4.5702052 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7017462021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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. SCF Done: E(RPM6) = 0.469142005107E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.26D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03447 -0.94039 -0.80967 -0.67672 -0.62061 Alpha occ. eigenvalues -- -0.55081 -0.52089 -0.45603 -0.43938 -0.43742 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16135 0.18990 0.21343 Alpha virt. eigenvalues -- 0.21558 0.21592 0.23005 0.23272 0.23404 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113686 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113690 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862345 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862343 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323760 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851735 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.848475 0.000000 0.000000 0.000000 8 C 0.000000 4.323750 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851741 Mulliken charges: 1 1 C -0.113686 2 C -0.113690 3 H 0.137655 4 H 0.137657 5 C -0.323760 6 H 0.148265 7 H 0.151525 8 C -0.323750 9 H 0.151525 10 H 0.148259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023969 2 C 0.023967 5 C -0.023970 8 C -0.023966 APT charges: 1 1 C -0.088048 2 C -0.088035 3 H 0.148768 4 H 0.148767 5 C -0.417568 6 H 0.198336 7 H 0.158502 8 C -0.417561 9 H 0.158503 10 H 0.198333 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060720 2 C 0.060731 5 C -0.060730 8 C -0.060726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0723 Z= 0.0001 Tot= 0.0723 N-N= 7.070174620213D+01 E-N=-1.145183022096D+02 KE=-1.311519324341D+01 Exact polarizability: 52.704 0.001 38.969 -0.002 0.000 6.698 Approx polarizability: 31.951 0.001 31.702 -0.001 0.000 4.226 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 --- -83.3309 -6.0847 -4.1075 -0.0167 -0.0009 0.1687 Low frequencies --- 1.5198 283.2965 479.1386 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6623351 1.5550699 6.0246273 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 -- -83.3300 283.2965 479.1386 Red. masses -- 1.5045 2.5506 1.1349 Frc consts -- 0.0062 0.1206 0.1535 IR Inten -- 0.0000 0.5853 7.9537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 0.07 2 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 0.07 3 1 0.00 0.00 0.50 0.11 -0.03 0.00 0.00 0.00 -0.22 4 1 0.00 0.00 -0.50 -0.11 -0.03 0.00 0.00 0.00 -0.22 5 6 0.00 0.00 0.08 0.24 0.07 0.00 0.00 0.00 -0.04 6 1 0.00 0.00 -0.11 0.23 0.35 0.00 0.00 0.00 -0.54 7 1 0.00 0.00 0.46 0.49 -0.02 0.00 0.00 0.00 0.39 8 6 0.00 0.00 -0.08 -0.24 0.07 0.00 0.00 0.00 -0.04 9 1 0.00 0.00 -0.46 -0.49 -0.02 0.00 0.00 0.00 0.39 10 1 0.00 0.00 0.11 -0.23 0.35 0.00 0.00 0.00 -0.54 4 5 6 A A A Frequencies -- 559.1796 680.6633 910.5178 Red. masses -- 2.3531 1.3047 1.5080 Frc consts -- 0.4335 0.3562 0.7366 IR Inten -- 0.1812 0.0000 4.4440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.19 0.00 0.00 0.00 -0.12 0.08 -0.01 0.00 2 6 -0.13 -0.19 0.00 0.00 0.00 0.12 -0.08 -0.01 0.00 3 1 -0.04 0.20 0.00 0.00 0.00 -0.12 -0.03 -0.05 0.00 4 1 -0.04 -0.20 0.00 0.00 0.00 0.12 0.03 -0.05 0.00 5 6 0.08 -0.06 0.00 0.00 0.00 -0.01 -0.12 -0.02 0.00 6 1 0.08 0.35 0.00 0.00 0.00 -0.56 -0.11 0.55 0.00 7 1 0.48 -0.19 0.00 0.00 0.00 0.40 0.37 -0.16 0.00 8 6 0.08 0.06 0.00 0.00 0.00 0.01 0.12 -0.02 0.00 9 1 0.48 0.19 0.00 0.00 0.00 -0.40 -0.37 -0.16 0.00 10 1 0.08 -0.35 0.00 0.00 0.00 0.56 0.11 0.55 0.00 7 8 9 A A A Frequencies -- 937.5022 985.4152 1041.9817 Red. masses -- 1.1598 1.4442 1.3553 Frc consts -- 0.6006 0.8262 0.8669 IR Inten -- 40.4987 0.0000 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 2 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 3 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 4 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 5 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 6 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 7 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.50 8 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 9 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.51 10 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 1043.8830 1048.9210 1132.8114 Red. masses -- 1.5816 1.3259 1.7289 Frc consts -- 1.0154 0.8595 1.3072 IR Inten -- 28.3848 157.4943 0.2440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.00 0.00 0.00 0.03 0.14 -0.09 0.00 2 6 -0.07 -0.08 0.00 0.00 0.00 0.03 -0.14 -0.09 0.00 3 1 -0.23 -0.01 0.00 0.00 0.00 0.05 0.57 0.13 0.00 4 1 -0.23 0.01 0.00 0.00 0.00 0.05 -0.57 0.13 0.00 5 6 0.12 0.04 0.00 0.00 0.00 -0.12 -0.02 0.07 0.00 6 1 0.09 -0.50 0.00 0.00 0.00 0.47 -0.04 -0.02 0.00 7 1 -0.37 0.17 0.00 0.00 0.00 0.51 -0.31 0.15 0.00 8 6 0.12 -0.04 0.00 0.00 0.00 -0.12 0.02 0.07 0.00 9 1 -0.37 -0.17 0.00 0.00 0.00 0.51 0.31 0.15 0.00 10 1 0.09 0.50 0.00 0.00 0.00 0.47 0.04 -0.02 0.00 13 14 15 A A A Frequencies -- 1268.5947 1299.4454 1330.8928 Red. masses -- 1.1187 1.2652 1.1003 Frc consts -- 1.0608 1.2587 1.1482 IR Inten -- 0.5127 0.0110 10.2134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.08 0.05 0.00 -0.03 -0.03 0.00 2 6 -0.04 -0.02 0.00 0.08 0.05 0.00 -0.03 0.03 0.00 3 1 0.58 0.28 0.00 0.52 0.30 0.00 0.19 0.07 0.00 4 1 0.58 -0.28 0.00 -0.52 0.30 0.00 0.19 -0.07 0.00 5 6 0.01 0.06 0.00 -0.02 -0.05 0.00 -0.02 0.04 0.00 6 1 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 0.00 7 1 -0.22 0.14 0.00 0.31 -0.16 0.00 0.45 -0.14 0.00 8 6 0.01 -0.06 0.00 0.02 -0.05 0.00 -0.02 -0.04 0.00 9 1 -0.22 -0.14 0.00 -0.30 -0.16 0.00 0.45 0.14 0.00 10 1 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.49 0.00 16 17 18 A A A Frequencies -- 1351.5579 1774.7729 1778.3612 Red. masses -- 1.2903 9.0302 8.1766 Frc consts -- 1.3887 16.7584 15.2357 IR Inten -- 31.9715 0.2056 0.1433 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.00 0.37 0.31 0.00 0.24 0.34 0.00 2 6 -0.09 -0.01 0.00 -0.35 0.29 0.00 0.26 -0.36 0.00 3 1 -0.11 -0.08 0.00 0.02 0.22 0.00 -0.29 0.04 0.00 4 1 0.12 -0.08 0.00 -0.04 0.22 0.00 -0.28 -0.05 0.00 5 6 -0.02 0.07 0.00 0.22 -0.29 0.00 -0.22 0.32 0.00 6 1 -0.01 -0.53 0.00 0.18 -0.01 0.00 -0.21 -0.05 0.00 7 1 0.42 -0.11 0.00 -0.11 -0.18 0.00 0.12 0.19 0.00 8 6 0.02 0.07 0.00 -0.23 -0.31 0.00 -0.21 -0.30 0.00 9 1 -0.42 -0.11 0.00 0.12 -0.19 0.00 0.11 -0.18 0.00 10 1 0.01 -0.53 0.00 -0.20 -0.01 0.00 -0.20 0.05 0.00 19 20 21 A A A Frequencies -- 2719.7826 2722.3939 2744.8624 Red. masses -- 1.0798 1.0848 1.0820 Frc consts -- 4.7061 4.7371 4.8031 IR Inten -- 31.6456 1.2328 48.0694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.02 0.00 0.02 -0.04 0.00 2 6 -0.01 -0.02 0.00 0.00 0.02 0.00 0.02 0.04 0.00 3 1 0.16 -0.36 0.00 0.13 -0.29 0.00 -0.24 0.54 0.00 4 1 0.16 0.36 0.00 -0.13 -0.28 0.00 -0.24 -0.54 0.00 5 6 0.04 0.03 0.00 -0.04 -0.03 0.00 0.03 0.02 0.00 6 1 -0.39 0.01 0.00 0.43 -0.01 0.00 -0.30 0.01 0.00 7 1 -0.13 -0.42 0.00 0.13 0.44 0.00 -0.07 -0.24 0.00 8 6 0.04 -0.03 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 9 1 -0.13 0.42 0.00 -0.14 0.44 0.00 -0.07 0.24 0.00 10 1 -0.38 -0.01 0.00 -0.43 -0.01 0.00 -0.30 -0.01 0.00 22 23 24 A A A Frequencies -- 2754.3475 2782.7650 2789.3232 Red. masses -- 1.0849 1.0552 1.0544 Frc consts -- 4.8494 4.8145 4.8333 IR Inten -- 134.4714 142.1362 73.7278 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.26 0.58 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 4 1 0.26 0.58 0.00 0.02 0.04 0.00 -0.01 -0.02 0.00 5 6 -0.03 -0.02 0.00 0.03 -0.04 0.00 -0.03 0.04 0.00 6 1 0.22 0.00 0.00 -0.51 -0.02 0.00 0.51 0.02 0.00 7 1 0.06 0.20 0.00 0.18 0.46 0.00 -0.17 -0.46 0.00 8 6 0.03 -0.02 0.00 0.03 0.04 0.00 0.03 0.04 0.00 9 1 -0.06 0.20 0.00 0.17 -0.46 0.00 0.17 -0.46 0.00 10 1 -0.23 0.00 0.00 -0.50 0.02 0.00 -0.51 0.02 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.17120 307.72161 394.89281 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99361 0.28147 0.21933 Rotational constants (GHZ): 20.70341 5.86485 4.57021 1 imaginary frequencies ignored. Zero-point vibrational energy 205879.8 (Joules/Mol) 49.20645 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.60 689.37 804.53 979.32 1310.03 (Kelvin) 1348.85 1417.79 1499.18 1501.91 1509.16 1629.86 1825.22 1869.61 1914.86 1944.59 2553.50 2558.66 3913.16 3916.91 3949.24 3962.89 4003.77 4013.21 Zero-point correction= 0.078415 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052311 Sum of electronic and zero-point Energies= 0.125330 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.153 65.594 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.012 8.192 3.835 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.868526D-24 -24.061217 -55.403000 Total V=0 0.101699D+13 12.007315 27.647864 Vib (Bot) 0.150945D-35 -35.821181 -82.481317 Vib (Bot) 1 0.677474D+00 -0.169108 -0.389385 Vib (Bot) 2 0.349315D+00 -0.456783 -1.051782 Vib (Bot) 3 0.278169D+00 -0.555691 -1.279525 Vib (V=0) 0.176747D+01 0.247351 0.569548 Vib (V=0) 1 0.134200D+01 0.127754 0.294164 Vib (V=0) 2 0.110994D+01 0.045298 0.104301 Vib (V=0) 3 0.107217D+01 0.030264 0.069684 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368427D+05 4.566352 10.514413 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026961 -0.000016470 -0.000016766 2 6 0.000057174 0.000042002 0.000004975 3 1 0.000001136 0.000015999 0.000006575 4 1 0.000005317 0.000012951 0.000000000 5 6 -0.000038788 -0.000060089 0.000000208 6 1 -0.000003928 0.000007082 -0.000000430 7 1 0.000007424 -0.000002781 0.000000324 8 6 -0.000021906 -0.000011693 0.000004341 9 1 -0.000003594 0.000005855 0.000000544 10 1 0.000024127 0.000007145 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060089 RMS 0.000021129 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 --- -0.00040 0.00732 0.01133 0.02249 0.02901 Eigenvalues --- 0.05384 0.06101 0.06365 0.07136 0.09744 Eigenvalues --- 0.11148 0.12307 0.15260 0.17250 0.23848 Eigenvalues --- 0.25592 0.35096 0.44671 0.52620 0.61246 Eigenvalues --- 0.62933 0.77301 1.49639 1.49702 Eigenvalue 1 is -4.03D-04 should be greater than 0.000000 Eigenvector: Z9 Z7 Z3 Z4 Z2 1 0.48876 -0.48871 -0.48180 0.48176 0.11456 Z1 Z5 Z8 Z10 Z6 1 -0.11448 -0.11255 0.11253 -0.05704 0.05690 Angle between quadratic step and forces= 72.45 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000019 -0.000012 0.000000 0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.38740 -0.00003 0.00000 -0.00004 -0.00005 1.38736 Y1 1.09471 -0.00002 0.00000 -0.00007 -0.00009 1.09461 Z1 0.00012 -0.00002 0.00000 -0.00007 -0.00009 0.00004 X2 -1.38743 0.00006 0.00000 0.00004 0.00003 -1.38740 Y2 1.09465 0.00004 0.00000 -0.00003 -0.00005 1.09460 Z2 -0.00005 0.00000 0.00000 -0.00006 -0.00007 -0.00012 X3 2.23933 0.00000 0.00000 -0.00009 -0.00010 2.23924 Y3 2.97954 0.00002 0.00000 0.00002 0.00001 2.97955 Z3 0.00004 0.00001 0.00000 0.00026 0.00024 0.00028 X4 -2.23947 0.00001 0.00000 0.00017 0.00016 -2.23931 Y4 2.97947 0.00001 0.00000 0.00006 0.00004 2.97952 Z4 -0.00025 0.00000 0.00000 -0.00014 -0.00015 -0.00039 X5 -2.84514 -0.00004 0.00000 -0.00009 -0.00009 -2.84524 Y5 -0.96493 -0.00006 0.00000 -0.00006 -0.00008 -0.96501 Z5 0.00003 0.00000 0.00000 0.00005 0.00004 0.00007 X6 -4.88516 0.00000 0.00000 -0.00008 -0.00009 -4.88525 Y6 -0.88505 0.00001 0.00000 0.00016 0.00014 -0.88491 Z6 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 X7 -2.11689 0.00001 0.00000 -0.00003 -0.00004 -2.11693 Y7 -2.87295 0.00000 0.00000 -0.00004 -0.00006 -2.87301 Z7 0.00022 0.00000 0.00000 0.00014 0.00013 0.00036 X8 2.84520 -0.00002 0.00000 0.00003 0.00002 2.84522 Y8 -0.96493 -0.00001 0.00000 -0.00002 -0.00004 -0.96497 Z8 -0.00005 0.00000 0.00000 -0.00003 -0.00005 -0.00011 X9 2.11688 0.00000 0.00000 0.00006 0.00005 2.11693 Y9 -2.87295 0.00001 0.00000 -0.00001 -0.00003 -2.87298 Z9 -0.00016 0.00000 0.00000 -0.00017 -0.00019 -0.00035 X10 4.88512 0.00002 0.00000 0.00011 0.00010 4.88523 Y10 -0.88501 0.00001 0.00000 0.00019 0.00017 -0.88484 Z10 -0.00006 0.00000 0.00000 0.00010 0.00007 0.00001 Item Value Threshold Converged? 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GORDON Job cpu time: 0 days 0 hours 0 minutes 4.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Mon Nov 21 18:18:26 2016.