Entering Gaussian System, Link 0=g09 Input=/home/sophiya/water/formicacid-freq.com Output=/home/sophiya/water/formicacid-freq.log Initial command: /home/sophiya/g09/l1.exe /scratch/Gau-526289.inp -scrdir=/scratch/ Entering Link 1 = /home/sophiya/g09/l1.exe PID= 526292. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 16-Jul-2026 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %mem=2GB %chk=formicacid-freq.chk ------------------------------------ # freq b3lyp/6-31g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.11131 1.89247 -0.00025 H -0.16211 2.98106 -0.00117 O 1.14245 1.44698 0.00022 H 1.22535 0.42975 0.00009 O -1.14245 1.18617 0.0001 C 0.11131 -1.89247 -0.00025 H 0.16211 -2.98106 -0.00117 O -1.14245 -1.44698 0.00022 O 1.14245 -1.18617 0.0001 H -1.22535 -0.42975 0.00009 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 -0.111310 1.892469 -0.000246 2 1 0 -0.162112 2.981061 -0.001173 3 8 0 1.142445 1.446975 0.000217 4 1 0 1.225347 0.429751 0.000087 5 8 0 -1.142445 1.186169 0.000103 6 6 0 0.111310 -1.892469 -0.000246 7 1 0 0.162112 -2.981061 -0.001173 8 8 0 -1.142445 -1.446975 0.000217 9 8 0 1.142445 -1.186169 0.000103 10 1 0 -1.225347 -0.429751 0.000087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089777 0.000000 3 O 1.330551 2.013775 0.000000 4 H 1.981463 2.904174 1.020597 0.000000 5 O 1.249840 2.045163 2.299727 2.485680 0.000000 6 C 3.791479 4.881194 3.495014 2.575613 3.324141 7 H 4.881194 5.970931 4.535257 3.572689 4.366655 8 O 3.495014 4.535257 3.687231 3.021347 2.633144 9 O 3.324141 4.366655 2.633144 1.618045 3.293738 10 H 2.575613 3.572689 3.021347 2.597045 1.618045 6 7 8 9 10 6 C 0.000000 7 H 1.089777 0.000000 8 O 1.330551 2.013775 0.000000 9 O 1.249840 2.045163 2.299727 0.000000 10 H 1.981463 2.904174 1.020597 2.485680 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111310 1.892469 0.000246 2 1 0 0.162112 2.981061 0.001173 3 8 0 -1.142445 1.446975 -0.000217 4 1 0 -1.225347 0.429751 -0.000087 5 8 0 1.142445 1.186169 -0.000103 6 6 0 -0.111310 -1.892469 0.000246 7 1 0 -0.162112 -2.981061 0.001173 8 8 0 1.142445 -1.446975 -0.000217 9 8 0 -1.142445 -1.186169 -0.000103 10 1 0 1.225347 -0.429751 -0.000087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8276428 2.3355224 1.6673178 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.9521104015 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2903025. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409333527 A.U. after 13 cycles Convg = 0.3043D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=2711103. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 5.07D-15 5.56D-09 XBig12= 5.02D+01 4.38D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 5.07D-15 5.56D-09 XBig12= 1.78D+01 9.02D-01. 18 vectors produced by pass 2 Test12= 5.07D-15 5.56D-09 XBig12= 2.51D-01 1.54D-01. 18 vectors produced by pass 3 Test12= 5.07D-15 5.56D-09 XBig12= 1.08D-03 1.08D-02. 18 vectors produced by pass 4 Test12= 5.07D-15 5.56D-09 XBig12= 4.86D-06 4.33D-04. 15 vectors produced by pass 5 Test12= 5.07D-15 5.56D-09 XBig12= 9.96D-09 2.22D-05. 4 vectors produced by pass 6 Test12= 5.07D-15 5.56D-09 XBig12= 1.08D-11 7.70D-07. 2 vectors produced by pass 7 Test12= 5.07D-15 5.56D-09 XBig12= 8.65D-15 1.59D-08. Inverted reduced A of dimension 111 with in-core refinement. Isotropic polarizability for W= 0.000000 32.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20649 -19.20648 -19.18281 -19.18280 -10.35831 Alpha occ. eigenvalues -- -10.35830 -1.14302 -1.13074 -1.05818 -1.04399 Alpha occ. eigenvalues -- -0.70082 -0.67008 -0.57641 -0.53882 -0.51163 Alpha occ. eigenvalues -- -0.49154 -0.46921 -0.46121 -0.42643 -0.37702 Alpha occ. eigenvalues -- -0.34639 -0.33554 -0.32126 -0.30877 Alpha virt. eigenvalues -- -0.04005 -0.03412 0.09925 0.11939 0.14037 Alpha virt. eigenvalues -- 0.15953 0.23467 0.26055 0.27543 0.33844 Alpha virt. eigenvalues -- 0.48564 0.50519 0.51066 0.55986 0.59305 Alpha virt. eigenvalues -- 0.65888 0.68573 0.74253 0.76141 0.77542 Alpha virt. eigenvalues -- 0.85610 0.85672 0.85681 0.90503 0.94509 Alpha virt. eigenvalues -- 0.95705 1.00654 1.01695 1.12969 1.14765 Alpha virt. eigenvalues -- 1.24982 1.28190 1.31149 1.48428 1.63408 Alpha virt. eigenvalues -- 1.66257 1.75605 1.94060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.645927 0.378682 0.227242 -0.017302 0.378041 0.001975 2 H 0.378682 0.582961 -0.081804 0.003573 -0.063850 0.000020 3 O 0.227242 -0.081804 8.312598 0.192871 -0.085714 0.001351 4 H -0.017302 0.003573 0.192871 0.305314 0.003307 -0.007552 5 O 0.378041 -0.063850 -0.085714 0.003307 8.186170 0.002008 6 C 0.001975 0.000020 0.001351 -0.007552 0.002008 4.645927 7 H 0.000020 -0.000001 -0.000081 0.000978 -0.000075 0.378682 8 O 0.001351 -0.000081 0.000342 -0.000910 -0.036418 0.227242 9 O 0.002008 -0.000075 -0.036418 0.087695 -0.001435 0.378041 10 H -0.007552 0.000978 -0.000910 0.002022 0.087695 -0.017302 7 8 9 10 1 C 0.000020 0.001351 0.002008 -0.007552 2 H -0.000001 -0.000081 -0.000075 0.000978 3 O -0.000081 0.000342 -0.036418 -0.000910 4 H 0.000978 -0.000910 0.087695 0.002022 5 O -0.000075 -0.036418 -0.001435 0.087695 6 C 0.378682 0.227242 0.378041 -0.017302 7 H 0.582961 -0.081804 -0.063850 0.003573 8 O -0.081804 8.312598 -0.085714 0.192871 9 O -0.063850 -0.085714 8.186170 0.003307 10 H 0.003573 0.192871 0.003307 0.305314 Mulliken atomic charges: 1 1 C 0.389607 2 H 0.179596 3 O -0.529477 4 H 0.430003 5 O -0.469730 6 C 0.389607 7 H 0.179596 8 O -0.529477 9 O -0.469730 10 H 0.430003 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.569204 3 O -0.099474 5 O -0.469730 6 C 0.569204 8 O -0.099474 9 O -0.469730 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.009840 2 H 0.019421 3 O -0.828169 4 H 0.614969 5 O -0.816062 6 C 1.009840 7 H 0.019421 8 O -0.828169 9 O -0.816062 10 H 0.614969 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.029262 2 H 0.000000 3 O -0.213200 4 H 0.000000 5 O -0.816062 6 C 1.029262 7 H 0.000000 8 O -0.213200 9 O -0.816062 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 656.1865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0031 Tot= 0.0031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0565 YY= -27.3175 ZZ= -33.6113 XY= 1.6099 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3947 YY= 7.3443 ZZ= 1.0504 XY= 1.6099 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0012 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0006 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0160 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -223.9417 YYYY= -435.1740 ZZZZ= -25.8325 XXXY= 4.1284 XXXZ= 0.0000 YYYX= 23.2790 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -155.5004 XXZZ= -39.7886 YYZZ= -93.9740 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.8134 N-N= 2.339521104015D+02 E-N=-1.360084319110D+03 KE= 3.772617190296D+02 Symmetry A KE= 1.884729699365D+02 Symmetry B KE= 1.887887490930D+02 Exact polarizability: 39.432 -2.915 44.110 0.000 0.000 13.978 Approx polarizability: 79.545 -10.151 51.666 0.000 0.000 16.410 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.8278 -3.2822 -0.0012 -0.0010 -0.0002 2.7400 Low frequencies --- 92.1882 178.6431 192.9263 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 -- 92.1882 178.6417 192.9263 Red. masses -- 14.3102 9.3035 2.0530 Frc consts -- 0.0717 0.1749 0.0450 IR Inten -- 1.4617 0.0000 10.7597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.07 -0.04 0.00 0.00 0.00 0.18 2 1 0.00 0.00 0.22 -0.18 -0.03 0.00 0.00 0.00 0.61 3 8 0.00 0.00 0.45 0.19 -0.34 0.00 0.00 0.00 -0.09 4 1 0.00 0.00 0.09 0.22 -0.37 0.00 0.00 0.00 -0.29 5 8 0.00 0.00 -0.49 0.26 0.22 0.00 0.00 0.00 -0.06 6 6 0.00 0.00 0.04 -0.07 0.04 0.00 0.00 0.00 0.18 7 1 0.00 0.00 0.22 0.18 0.03 0.00 0.00 0.00 0.61 8 8 0.00 0.00 0.45 -0.19 0.34 0.00 0.00 0.00 -0.09 9 8 0.00 0.00 -0.49 -0.26 -0.22 0.00 0.00 0.00 -0.06 10 1 0.00 0.00 0.09 -0.22 0.37 0.00 0.00 0.00 -0.29 4 5 6 A B B Frequencies -- 232.3554 279.1913 309.1500 Red. masses -- 9.0612 2.6435 6.6742 Frc consts -- 0.2882 0.1214 0.3758 IR Inten -- 0.0000 0.0004 75.4281 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.32 0.00 0.00 0.00 -0.16 -0.11 0.02 0.00 2 1 -0.07 0.33 0.00 0.00 0.00 -0.64 -0.40 0.04 0.00 3 8 0.03 0.24 0.00 0.00 0.00 0.12 0.01 -0.29 0.00 4 1 0.06 0.29 0.00 0.00 0.00 0.17 0.21 -0.32 0.00 5 8 0.04 0.36 0.00 0.00 0.00 0.15 0.09 0.29 0.00 6 6 -0.04 -0.32 0.00 0.00 0.00 0.16 -0.11 0.02 0.00 7 1 0.07 -0.33 0.00 0.00 0.00 0.64 -0.40 0.04 0.00 8 8 -0.03 -0.24 0.00 0.00 0.00 -0.12 0.01 -0.29 0.00 9 8 -0.04 -0.36 0.00 0.00 0.00 -0.15 0.09 0.29 0.00 10 1 -0.06 -0.29 0.00 0.00 0.00 -0.17 0.21 -0.32 0.00 7 8 9 A B A Frequencies -- 663.8751 697.6851 1006.1006 Red. masses -- 5.0636 6.3735 1.5965 Frc consts -- 1.3149 1.8279 0.9521 IR Inten -- 0.0000 35.9664 176.4080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 0.00 0.00 0.23 0.00 0.00 0.00 0.14 2 1 -0.06 -0.20 0.00 0.03 0.23 0.00 0.00 0.00 -0.44 3 8 -0.20 0.09 0.00 0.23 -0.10 0.00 0.00 0.00 -0.06 4 1 -0.54 0.15 0.00 0.48 -0.15 0.00 0.00 0.00 0.53 5 8 0.22 0.07 0.00 -0.26 -0.07 0.00 0.00 0.00 -0.05 6 6 0.00 0.20 0.00 0.00 0.23 0.00 0.00 0.00 0.14 7 1 0.06 0.20 0.00 0.03 0.23 0.00 0.00 0.00 -0.44 8 8 0.20 -0.09 0.00 0.23 -0.10 0.00 0.00 0.00 -0.06 9 8 -0.22 -0.07 0.00 -0.26 -0.07 0.00 0.00 0.00 -0.05 10 1 0.54 -0.15 0.00 0.48 -0.15 0.00 0.00 0.00 0.53 10 11 12 B B A Frequencies -- 1006.5031 1081.9489 1125.7256 Red. masses -- 1.2958 1.2536 1.1101 Frc consts -- 0.7734 0.8646 0.8289 IR Inten -- 0.0001 0.0000 241.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.07 2 1 0.00 0.00 0.32 0.00 0.00 -0.52 0.00 0.00 0.45 3 8 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 0.00 -0.62 0.00 0.00 -0.46 0.00 0.00 0.54 5 8 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.07 7 1 0.00 0.00 -0.32 0.00 0.00 0.52 0.00 0.00 0.45 8 8 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 9 8 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.62 0.00 0.00 0.46 0.00 0.00 0.54 13 14 15 B A A Frequencies -- 1225.5215 1230.8840 1407.9720 Red. masses -- 3.6399 3.8979 1.2280 Frc consts -- 3.2210 3.4795 1.4343 IR Inten -- 324.5312 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.18 0.00 0.12 0.18 0.00 0.06 0.05 0.00 2 1 -0.27 -0.18 0.00 0.32 0.17 0.00 -0.65 0.10 0.00 3 8 0.20 0.07 0.00 -0.21 -0.08 0.00 -0.01 -0.01 0.00 4 1 -0.51 0.18 0.00 0.48 -0.17 0.00 -0.22 0.06 0.00 5 8 -0.07 0.07 0.00 0.08 -0.07 0.00 0.01 -0.05 0.00 6 6 -0.12 -0.18 0.00 -0.12 -0.18 0.00 -0.06 -0.05 0.00 7 1 -0.27 -0.18 0.00 -0.32 -0.17 0.00 0.65 -0.10 0.00 8 8 0.20 0.07 0.00 0.21 0.08 0.00 0.01 0.01 0.00 9 8 -0.07 0.07 0.00 -0.08 0.07 0.00 -0.01 0.05 0.00 10 1 -0.51 0.18 0.00 -0.48 0.17 0.00 0.22 -0.06 0.00 16 17 18 B B A Frequencies -- 1412.5439 1452.6456 1465.4124 Red. masses -- 1.2591 1.2322 1.5579 Frc consts -- 1.4802 1.5320 1.9711 IR Inten -- 119.1806 34.9793 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 -0.05 -0.05 0.00 -0.11 -0.02 0.00 2 1 0.62 -0.11 0.00 -0.38 -0.03 0.00 -0.32 -0.02 0.00 3 8 0.00 0.01 0.00 0.00 0.06 0.00 0.01 0.06 0.00 4 1 0.31 -0.04 0.00 0.59 -0.03 0.00 0.61 -0.07 0.00 5 8 -0.03 0.05 0.00 0.02 -0.02 0.00 0.07 -0.03 0.00 6 6 -0.04 -0.07 0.00 -0.05 -0.05 0.00 0.11 0.02 0.00 7 1 0.62 -0.11 0.00 -0.38 -0.03 0.00 0.32 0.02 0.00 8 8 0.00 0.01 0.00 0.00 0.06 0.00 -0.01 -0.06 0.00 9 8 -0.03 0.05 0.00 0.02 -0.02 0.00 -0.07 0.03 0.00 10 1 0.31 -0.04 0.00 0.59 -0.03 0.00 -0.61 0.07 0.00 19 20 21 A B A Frequencies -- 1637.0273 1689.2666 2842.7527 Red. masses -- 3.5312 7.7409 1.0801 Frc consts -- 5.5755 13.0148 5.1426 IR Inten -- 0.0000 630.9621 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.16 0.00 0.41 -0.18 0.00 -0.02 0.00 0.00 2 1 0.25 0.17 0.00 -0.40 -0.16 0.00 0.03 -0.03 0.00 3 8 0.05 -0.02 0.00 -0.08 0.00 0.00 0.00 -0.05 0.00 4 1 -0.55 -0.05 0.00 0.18 -0.06 0.00 0.11 0.70 0.00 5 8 0.13 -0.10 0.00 -0.22 0.15 0.00 0.01 -0.01 0.00 6 6 0.23 -0.16 0.00 0.41 -0.18 0.00 0.02 0.00 0.00 7 1 -0.25 -0.17 0.00 -0.40 -0.16 0.00 -0.03 0.03 0.00 8 8 -0.05 0.02 0.00 -0.08 0.00 0.00 0.00 0.05 0.00 9 8 -0.13 0.10 0.00 -0.22 0.15 0.00 -0.01 0.01 0.00 10 1 0.55 0.05 0.00 0.18 -0.06 0.00 -0.11 -0.70 0.00 22 23 24 B A B Frequencies -- 2987.7088 3178.2757 3178.9850 Red. masses -- 1.0687 1.0934 1.0914 Frc consts -- 5.6206 6.5077 6.4986 IR Inten -- 2531.0770 0.0000 5.7275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 2 1 0.00 -0.10 0.00 0.04 0.70 0.00 0.04 0.70 0.00 3 8 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 0.11 0.69 0.00 0.02 0.02 0.00 0.02 0.10 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 7 1 0.00 -0.10 0.00 -0.04 -0.70 0.00 0.04 0.70 0.00 8 8 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.11 0.69 0.00 -0.02 -0.02 0.00 0.02 0.10 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 92.01096 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 309.68631 772.735551082.42182 X -0.03521 0.99938 0.00000 Y 0.99938 0.03521 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27968 0.11209 0.08002 Rotational constants (GHZ): 5.82764 2.33552 1.66732 Zero-point vibrational energy 182880.8 (Joules/Mol) 43.70957 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.64 257.03 277.58 334.31 401.69 (Kelvin) 444.80 955.17 1003.81 1447.55 1448.13 1556.68 1619.67 1763.25 1770.97 2025.76 2032.33 2090.03 2108.40 2355.31 2430.47 4090.08 4298.64 4572.82 4573.84 Zero-point correction= 0.069656 (Hartree/Particle) Thermal correction to Energy= 0.076196 Thermal correction to Enthalpy= 0.077140 Thermal correction to Gibbs Free Energy= 0.039519 Sum of electronic and zero-point Energies= -379.339678 Sum of electronic and thermal Energies= -379.333138 Sum of electronic and thermal Enthalpies= -379.332193 Sum of electronic and thermal Free Energies= -379.369814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.814 20.660 79.179 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.470 Rotational 0.889 2.981 25.674 Vibrational 46.036 14.698 14.036 Vibration 1 0.602 1.955 3.613 Vibration 2 0.629 1.869 2.343 Vibration 3 0.635 1.850 2.200 Vibration 4 0.653 1.791 1.861 Vibration 5 0.680 1.712 1.539 Vibration 6 0.699 1.656 1.367 Q Log10(Q) Ln(Q) Total Bot 0.664385D-18 -18.177580 -41.855425 Total V=0 0.727305D+14 13.861716 31.917782 Vib (Bot) 0.210239D-30 -30.677286 -70.637061 Vib (Bot) 1 0.222942D+01 0.348191 0.801740 Vib (Bot) 2 0.112485D+01 0.051094 0.117647 Vib (Bot) 3 0.103628D+01 0.015478 0.035639 Vib (Bot) 4 0.846783D+00 -0.072228 -0.166311 Vib (Bot) 5 0.688932D+00 -0.161824 -0.372613 Vib (Bot) 6 0.611956D+00 -0.213280 -0.491095 Vib (V=0) 0.230150D+02 1.362011 3.136146 Vib (V=0) 1 0.278480D+01 0.444794 1.024175 Vib (V=0) 2 0.173097D+01 0.238289 0.548681 Vib (V=0) 3 0.165060D+01 0.217642 0.501138 Vib (V=0) 4 0.148338D+01 0.171253 0.394325 Vib (V=0) 5 0.135125D+01 0.130736 0.301030 Vib (V=0) 6 0.129025D+01 0.110673 0.254833 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346908D+08 7.540215 17.361986 Rotational 0.910943D+05 4.959491 11.419650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152787 -0.000055226 -0.000015311 2 1 0.000025171 0.000038357 0.000022227 3 8 0.000085938 0.000092088 -0.000030104 4 1 0.000036577 -0.000098001 0.000034711 5 8 0.000083852 0.000008870 -0.000011522 6 6 0.000152787 0.000055226 -0.000015311 7 1 -0.000025171 -0.000038357 0.000022227 8 8 -0.000085938 -0.000092088 -0.000030104 9 8 -0.000083852 -0.000008870 -0.000011522 10 1 -0.000036577 0.000098001 0.000034711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152787 RMS 0.000066024 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 --- 0.00278 0.00507 0.01084 0.01091 0.01903 Eigenvalues --- 0.02143 0.05726 0.06156 0.06537 0.07709 Eigenvalues --- 0.11949 0.14231 0.22328 0.24237 0.24922 Eigenvalues --- 0.26078 0.51435 0.51918 0.59188 0.65139 Eigenvalues --- 1.01708 1.11411 1.43513 1.48884 Angle between quadratic step and forces= 75.12 degrees. ClnCor: largest displacement from symmetrization is 2.85D-13 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.45D-15 for atom 2. TrRot= 0.000000 0.000000 -0.000236 -0.000016 0.000000 -0.000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.21035 -0.00015 0.00000 0.00031 0.00042 -0.20993 Y1 3.57625 -0.00006 0.00000 -0.00018 -0.00018 3.57607 Z1 -0.00046 -0.00002 0.00000 0.00032 0.00008 -0.00038 X2 -0.30635 0.00003 0.00000 -0.00044 -0.00027 -0.30661 Y2 5.63339 0.00004 0.00000 -0.00010 -0.00009 5.63330 Z2 -0.00222 0.00002 0.00000 0.00207 0.00184 -0.00038 X3 2.15891 0.00009 0.00000 0.00109 0.00118 2.16009 Y3 2.73439 0.00009 0.00000 0.00124 0.00117 2.73556 Z3 0.00041 -0.00003 0.00000 -0.00056 -0.00080 -0.00039 X4 2.31557 0.00004 0.00000 0.00156 0.00158 2.31715 Y4 0.81211 -0.00010 0.00000 0.00108 0.00100 0.81312 Z4 0.00016 0.00003 0.00000 -0.00031 -0.00055 -0.00038 X5 -2.15891 0.00008 0.00000 0.00122 0.00129 -2.15762 Y5 2.24153 0.00001 0.00000 -0.00121 -0.00115 2.24039 Z5 0.00019 -0.00001 0.00000 -0.00034 -0.00057 -0.00038 X6 0.21035 0.00015 0.00000 -0.00031 -0.00042 0.20993 Y6 -3.57625 0.00006 0.00000 0.00018 0.00018 -3.57607 Z6 -0.00046 -0.00002 0.00000 0.00032 0.00008 -0.00038 X7 0.30635 -0.00003 0.00000 0.00044 0.00027 0.30661 Y7 -5.63339 -0.00004 0.00000 0.00010 0.00009 -5.63330 Z7 -0.00222 0.00002 0.00000 0.00207 0.00184 -0.00038 X8 -2.15891 -0.00009 0.00000 -0.00109 -0.00118 -2.16009 Y8 -2.73439 -0.00009 0.00000 -0.00124 -0.00117 -2.73556 Z8 0.00041 -0.00003 0.00000 -0.00056 -0.00080 -0.00039 X9 2.15891 -0.00008 0.00000 -0.00122 -0.00129 2.15762 Y9 -2.24153 -0.00001 0.00000 0.00121 0.00115 -2.24039 Z9 0.00019 -0.00001 0.00000 -0.00034 -0.00057 -0.00038 X10 -2.31557 -0.00004 0.00000 -0.00156 -0.00158 -2.31715 Y10 -0.81211 0.00010 0.00000 -0.00108 -0.00100 -0.81312 Z10 0.00016 0.00003 0.00000 -0.00031 -0.00055 -0.00038 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 16 16:21:54 2026.