Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1932. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_maleicanhydride _freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.67149 1.25698 0.0004 H 1.35153 2.09545 -0.00013 C -0.6715 1.25711 0.00001 H -1.35139 2.0957 -0.00091 C -1.15531 -0.15112 0.0002 C 1.15493 -0.15175 -0.00014 O 2.28869 -0.59582 -0.00043 O -2.2883 -0.59613 -0.00041 O -0.00011 -0.99036 0.00062 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 0.671487 1.256977 0.000404 2 1 0 1.351533 2.095455 -0.000125 3 6 0 -0.671499 1.257106 0.000008 4 1 0 -1.351390 2.095703 -0.000912 5 6 0 -1.155305 -0.151115 0.000199 6 6 0 1.154925 -0.151753 -0.000140 7 8 0 2.288692 -0.595818 -0.000428 8 8 0 -2.288304 -0.596129 -0.000411 9 8 0 -0.000111 -0.990359 0.000616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079587 0.000000 3 C 1.342986 2.189860 0.000000 4 H 2.189862 2.702923 1.079582 0.000000 5 C 2.306489 3.366202 1.489011 2.255358 0.000000 6 C 1.489373 2.255792 2.306666 3.366404 2.310230 7 O 2.459309 2.849775 3.492286 4.527083 3.472589 8 O 3.492043 4.526924 2.459378 2.850222 1.217261 9 O 2.345541 3.368856 2.345605 3.368937 1.427867 6 7 8 9 6 C 0.000000 7 O 1.217629 0.000000 8 O 3.471786 4.576996 0.000000 9 O 1.427364 2.322560 2.321906 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 -0.671487 1.256977 -0.000404 2 1 0 -1.351533 2.095455 0.000125 3 6 0 0.671499 1.257106 -0.000008 4 1 0 1.351390 2.095703 0.000912 5 6 0 1.155305 -0.151115 -0.000199 6 6 0 -1.154925 -0.151753 0.000140 7 8 0 -2.288692 -0.595818 0.000428 8 8 0 2.288304 -0.596129 0.000411 9 8 0 0.000111 -0.990359 -0.000616 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8109946 2.3608779 1.7531784 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9399770269 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 109 RedAO= T EigKep= 1.21D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=18962408. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.286616434 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=18907309. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 7.00D-15 3.33D-09 XBig12= 1.34D+02 1.01D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.00D-15 3.33D-09 XBig12= 2.59D+01 1.05D+00. 27 vectors produced by pass 2 Test12= 7.00D-15 3.33D-09 XBig12= 7.03D-01 1.68D-01. 27 vectors produced by pass 3 Test12= 7.00D-15 3.33D-09 XBig12= 5.36D-03 1.93D-02. 27 vectors produced by pass 4 Test12= 7.00D-15 3.33D-09 XBig12= 1.55D-05 9.78D-04. 26 vectors produced by pass 5 Test12= 7.00D-15 3.33D-09 XBig12= 1.87D-08 3.09D-05. 7 vectors produced by pass 6 Test12= 7.00D-15 3.33D-09 XBig12= 1.10D-11 5.73D-07. 1 vectors produced by pass 7 Test12= 7.00D-15 3.33D-09 XBig12= 5.57D-15 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 169 with 30 vectors. Isotropic polarizability for W= 0.000000 45.29 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22555 -19.18543 -19.18533 -10.35926 -10.35923 Alpha occ. eigenvalues -- -10.26285 -10.26203 -1.13357 -1.08043 -1.04140 Alpha occ. eigenvalues -- -0.85809 -0.71130 -0.63155 -0.60688 -0.52654 Alpha occ. eigenvalues -- -0.49731 -0.48756 -0.47116 -0.45337 -0.42183 Alpha occ. eigenvalues -- -0.41664 -0.34368 -0.33147 -0.32689 -0.30112 Alpha virt. eigenvalues -- -0.12427 0.01352 0.04626 0.08624 0.11937 Alpha virt. eigenvalues -- 0.12622 0.17113 0.20224 0.26946 0.28708 Alpha virt. eigenvalues -- 0.37567 0.38736 0.46871 0.48068 0.49537 Alpha virt. eigenvalues -- 0.55659 0.55808 0.58162 0.59057 0.60450 Alpha virt. eigenvalues -- 0.63185 0.63746 0.74428 0.75705 0.79623 Alpha virt. eigenvalues -- 0.80883 0.84709 0.89918 0.92179 0.95055 Alpha virt. eigenvalues -- 0.96017 0.99262 1.01261 1.01838 1.06823 Alpha virt. eigenvalues -- 1.11590 1.12568 1.29819 1.31124 1.33927 Alpha virt. eigenvalues -- 1.35600 1.39795 1.46622 1.48012 1.48448 Alpha virt. eigenvalues -- 1.60036 1.68708 1.71951 1.73499 1.75711 Alpha virt. eigenvalues -- 1.75881 1.77680 1.77944 1.78901 1.90104 Alpha virt. eigenvalues -- 1.90648 1.95659 2.02092 2.02838 2.08311 Alpha virt. eigenvalues -- 2.20773 2.22808 2.24341 2.28926 2.46474 Alpha virt. eigenvalues -- 2.47179 2.57235 2.59721 2.60384 2.63236 Alpha virt. eigenvalues -- 2.71297 2.76798 2.88639 2.92988 2.98178 Alpha virt. eigenvalues -- 3.06311 3.17163 3.91614 3.96353 4.05389 Alpha virt. eigenvalues -- 4.26212 4.31825 4.40995 4.75583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208213 0.357874 0.468712 -0.030198 -0.026781 0.330112 2 H 0.357874 0.499649 -0.030226 -0.001817 0.004054 -0.027189 3 C 0.468712 -0.030226 5.208076 0.357849 0.330134 -0.026794 4 H -0.030198 -0.001817 0.357849 0.499698 -0.027229 0.004051 5 C -0.026781 0.004054 0.330134 -0.027229 4.329633 -0.032726 6 C 0.330112 -0.027189 -0.026794 0.004051 -0.032726 4.329728 7 O -0.065060 -0.000126 0.003901 -0.000032 0.000054 0.585472 8 O 0.003889 -0.000032 -0.065010 -0.000126 0.585967 0.000057 9 O -0.092217 0.002392 -0.092225 0.002393 0.217682 0.217816 7 8 9 1 C -0.065060 0.003889 -0.092217 2 H -0.000126 -0.000032 0.002392 3 C 0.003901 -0.065010 -0.092225 4 H -0.000032 -0.000126 0.002393 5 C 0.000054 0.585967 0.217682 6 C 0.585472 0.000057 0.217816 7 O 7.953108 -0.000020 -0.057174 8 O -0.000020 7.952383 -0.057324 9 O -0.057174 -0.057324 8.339307 Mulliken charges: 1 1 C -0.154544 2 H 0.195421 3 C -0.154417 4 H 0.195411 5 C 0.619213 6 C 0.619474 7 O -0.420123 8 O -0.419783 9 O -0.480650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040877 3 C 0.040994 5 C 0.619213 6 C 0.619474 7 O -0.420123 8 O -0.419783 9 O -0.480650 APT charges: 1 1 C -0.082665 2 H 0.088103 3 C -0.083502 4 H 0.088098 5 C 1.008738 6 C 1.007933 7 O -0.628614 8 O -0.628781 9 O -0.769312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005439 3 C 0.004596 5 C 1.008738 6 C 1.007933 7 O -0.628614 8 O -0.628781 9 O -0.769312 Electronic spatial extent (au): = 626.1405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0035 Y= 4.2382 Z= 0.0001 Tot= 4.2382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1634 YY= -35.6486 ZZ= -36.8696 XY= -0.0005 XZ= 0.0003 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2695 YY= 4.2453 ZZ= 3.0243 XY= -0.0005 XZ= 0.0003 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0275 YYY= 5.1339 ZZZ= 0.0025 XYY= -0.0002 XXY= 11.2143 XXZ= -0.0071 XZZ= 0.0017 YZZ= -4.1522 YYZ= 0.0058 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -567.7040 YYYY= -199.3041 ZZZZ= -31.3181 XXXY= -0.0135 XXXZ= 0.0041 YYYX= -0.0079 YYYZ= 0.0135 ZZZX= 0.0001 ZZZY= 0.0027 XXYY= -111.3330 XXZZ= -83.6147 YYZZ= -43.7413 XXYZ= 0.0106 YYXZ= 0.0048 ZZXY= -0.0026 N-N= 2.709399770269D+02 E-N=-1.429238540127D+03 KE= 3.756888509719D+02 Exact polarizability: 73.920 -0.002 41.960 0.005 0.001 20.000 Approx polarizability: 151.420 -0.013 61.831 0.017 0.000 30.052 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 --- -0.0003 0.0010 0.0014 69.9080 87.5012 91.8147 Low frequencies --- 230.5328 301.8475 408.2816 Diagonal vibrational polarizability: 14.6991955 5.1245283 3.7073396 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 -- 230.4212 301.4542 408.2815 Red. masses -- 15.5598 3.9830 13.3894 Frc consts -- 0.4867 0.2133 1.3150 IR Inten -- 2.2780 0.0000 7.1050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.31 0.02 -0.24 0.00 2 1 0.00 0.00 -0.10 0.00 0.00 0.61 0.00 -0.26 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.31 -0.02 -0.24 0.00 4 1 0.00 0.00 -0.10 0.00 0.00 -0.61 0.00 -0.26 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 -0.11 0.00 6 6 0.00 0.00 0.09 0.00 0.00 0.11 -0.07 -0.11 0.00 7 8 0.00 0.00 -0.48 0.00 0.00 -0.13 -0.29 0.46 0.00 8 8 0.00 0.00 -0.48 0.00 0.00 0.13 0.29 0.46 0.00 9 8 0.00 0.00 0.70 0.00 0.00 0.00 0.00 -0.36 0.00 4 5 6 A A A Frequencies -- 563.3173 609.5383 649.1282 Red. masses -- 4.7166 10.4352 2.1319 Frc consts -- 0.8818 2.2843 0.5293 IR Inten -- 3.6852 2.2684 0.0244 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.17 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 2 1 0.44 0.40 0.00 -0.28 -0.26 0.00 0.00 0.00 0.67 3 6 0.16 -0.17 0.00 -0.04 0.00 0.00 0.00 0.00 -0.02 4 1 0.44 -0.40 0.00 0.27 -0.26 0.00 0.00 0.00 0.67 5 6 -0.13 -0.14 0.00 -0.38 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.13 0.14 0.00 0.38 -0.04 0.00 0.00 0.00 -0.19 7 8 0.02 -0.22 0.00 0.38 0.17 0.00 0.00 0.00 0.05 8 8 0.02 0.22 0.00 -0.38 0.17 0.00 0.00 0.00 0.05 9 8 -0.13 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 0.13 7 8 9 A A A Frequencies -- 671.3446 777.8785 807.6199 Red. masses -- 9.3040 8.4401 12.2776 Frc consts -- 2.4707 3.0090 4.7182 IR Inten -- 91.8513 0.0002 88.9572 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 0.00 0.00 0.00 0.20 -0.16 0.03 0.00 2 1 0.27 -0.28 0.00 0.00 0.00 0.41 -0.30 -0.09 0.00 3 6 0.33 0.22 0.00 0.00 0.00 -0.20 -0.16 -0.03 0.00 4 1 0.27 0.28 0.00 0.00 0.00 -0.41 -0.30 0.09 0.00 5 6 0.05 0.35 0.00 0.00 0.00 0.52 0.25 -0.04 0.00 6 6 0.05 -0.35 0.00 0.00 0.00 -0.52 0.25 0.04 0.00 7 8 -0.16 -0.06 0.00 0.00 0.00 0.14 0.29 0.01 0.00 8 8 -0.16 0.06 0.00 0.00 0.00 -0.14 0.29 -0.01 0.00 9 8 -0.29 0.00 0.00 0.00 0.00 0.00 -0.67 0.00 0.00 10 11 12 A A A Frequencies -- 849.1503 852.6792 963.6829 Red. masses -- 2.1306 9.6925 1.3001 Frc consts -- 0.9052 4.1520 0.7113 IR Inten -- 68.3510 12.4961 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 -0.01 0.44 0.00 0.00 0.00 -0.12 2 1 0.00 0.00 -0.67 -0.13 0.38 0.01 0.00 0.00 0.70 3 6 0.00 0.00 0.13 0.01 0.44 0.00 0.00 0.00 0.12 4 1 0.00 0.00 -0.67 0.13 0.37 0.01 0.00 0.00 -0.70 5 6 0.00 0.00 -0.17 0.07 -0.03 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.17 -0.07 -0.03 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.04 -0.07 -0.07 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.04 0.07 -0.07 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.06 0.00 -0.52 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1050.4557 1074.5870 1238.9135 Red. masses -- 2.9516 1.2265 5.2829 Frc consts -- 1.9189 0.8344 4.7776 IR Inten -- 24.9590 26.7436 127.3912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.18 0.00 0.04 -0.05 0.00 -0.04 -0.13 0.00 2 1 0.35 0.54 0.00 0.58 0.38 0.00 -0.38 -0.41 0.00 3 6 -0.08 -0.18 0.00 -0.04 -0.05 0.00 0.04 -0.13 0.00 4 1 0.34 -0.54 0.00 -0.59 0.39 0.00 0.38 -0.41 0.00 5 6 0.09 0.19 0.00 0.01 0.05 0.00 0.14 0.35 0.00 6 6 0.09 -0.19 0.00 -0.01 0.05 0.00 -0.14 0.35 0.00 7 8 -0.03 0.03 0.00 0.04 0.00 0.00 0.07 -0.05 0.00 8 8 -0.03 -0.03 0.00 -0.04 0.00 0.00 -0.07 -0.05 0.00 9 8 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 -0.19 0.00 16 17 18 A A A Frequencies -- 1335.5474 1635.3991 1744.6252 Red. masses -- 1.7666 6.6617 12.5336 Frc consts -- 1.8565 10.4975 22.4766 IR Inten -- 1.0366 1.7845 520.8730 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.16 0.00 0.50 0.04 0.00 -0.06 -0.05 0.00 2 1 -0.58 -0.35 0.00 -0.03 -0.49 0.00 0.14 0.09 0.00 3 6 0.07 -0.16 0.00 -0.50 0.04 0.00 -0.06 0.05 0.00 4 1 -0.58 0.35 0.00 0.03 -0.49 0.00 0.13 -0.08 0.00 5 6 0.02 0.03 0.00 -0.01 0.04 0.00 0.48 -0.29 0.00 6 6 0.02 -0.03 0.00 0.01 0.04 0.00 0.50 0.30 0.00 7 8 -0.03 -0.01 0.00 -0.05 -0.03 0.00 -0.35 -0.15 0.00 8 8 -0.03 0.01 0.00 0.05 -0.03 0.00 -0.34 0.15 0.00 9 8 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 1802.8206 3288.7209 3306.8952 Red. masses -- 12.3021 1.0896 1.1064 Frc consts -- 23.5578 6.9432 7.1286 IR Inten -- 57.5937 0.3171 0.2953 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.00 0.04 -0.05 0.00 0.05 -0.05 0.00 2 1 -0.14 -0.10 0.00 -0.44 0.55 0.00 -0.44 0.55 0.00 3 6 -0.07 0.04 0.00 0.04 0.05 0.00 -0.05 -0.05 0.00 4 1 0.14 -0.11 0.00 -0.44 -0.55 0.00 0.44 0.55 0.00 5 6 0.54 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.52 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.31 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 264.97469 764.436481029.41107 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32688 0.11330 0.08414 Rotational constants (GHZ): 6.81099 2.36088 1.75318 Zero-point vibrational energy 144523.6 (Joules/Mol) 34.54197 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 331.52 433.72 587.43 810.49 876.99 (Kelvin) 933.95 965.91 1119.19 1161.98 1221.74 1226.81 1386.52 1511.37 1546.09 1782.52 1921.55 2352.97 2510.12 2593.85 4731.73 4757.88 Zero-point correction= 0.055046 (Hartree/Particle) Thermal correction to Energy= 0.060130 Thermal correction to Enthalpy= 0.061074 Thermal correction to Gibbs Free Energy= 0.026167 Sum of electronic and zero-point Energies= -379.231570 Sum of electronic and thermal Energies= -379.226487 Sum of electronic and thermal Enthalpies= -379.225542 Sum of electronic and thermal Free Energies= -379.260450 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.732 18.745 73.469 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.836 Vibrational 35.955 12.783 6.975 Vibration 1 0.652 1.795 1.876 Vibration 2 0.693 1.671 1.409 Vibration 3 0.773 1.452 0.933 Vibration 4 0.919 1.111 0.517 Vibration 5 0.969 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.920918D-12 -12.035779 -27.713406 Total V=0 0.192146D+14 13.283631 30.586691 Vib (Bot) 0.147744D-24 -24.830490 -57.174316 Vib (Bot) 1 0.854618D+00 -0.068228 -0.157101 Vib (Bot) 2 0.630347D+00 -0.200420 -0.461484 Vib (Bot) 3 0.433890D+00 -0.362620 -0.834963 Vib (Bot) 4 0.275014D+00 -0.560646 -1.290935 Vib (Bot) 5 0.242566D+00 -0.615171 -1.416483 Vib (V=0) 0.308262D+01 0.488921 1.125781 Vib (V=0) 1 0.149014D+01 0.173226 0.398868 Vib (V=0) 2 0.130457D+01 0.115468 0.265876 Vib (V=0) 3 0.116201D+01 0.065211 0.150154 Vib (V=0) 4 0.107064D+01 0.029644 0.068259 Vib (V=0) 5 0.105573D+01 0.023554 0.054234 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163461D+06 5.213414 12.004329 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006468587 -0.003008954 -0.000101949 2 1 0.001337530 0.001429151 0.000015118 3 6 0.006452595 -0.002843048 -0.000000371 4 1 -0.001335574 0.001442375 0.000032438 5 6 -0.011208376 -0.021335926 -0.000061249 6 6 0.011645976 -0.021106398 0.000146501 7 8 -0.034223075 0.013071493 -0.000022455 8 8 0.033714262 0.013083657 0.000044335 9 8 0.000085248 0.019267650 -0.000052369 ------------------------------------------------------------------- Cartesian Forces: Max 0.034223075 RMS 0.012607284 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 --- 0.01308 0.03085 0.04410 0.04676 0.04822 Eigenvalues --- 0.08946 0.13324 0.13973 0.20785 0.25038 Eigenvalues --- 0.26096 0.27715 0.28972 0.35726 0.46379 Eigenvalues --- 0.61216 0.76626 1.00478 1.46503 1.54561 Eigenvalues --- 1.63671 Angle between quadratic step and forces= 52.26 degrees. Linear search not attempted -- first point. TrRot= -0.000014 0.001987 -0.000086 -0.000008 -0.000037 -0.000008 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.26893 -0.00647 0.00000 -0.00728 -0.00726 1.26167 Y1 2.37534 -0.00301 0.00000 0.00430 0.00627 2.38161 Z1 0.00076 -0.00010 0.00000 -0.00084 -0.00088 -0.00011 X2 2.55403 0.00134 0.00000 0.01991 0.01996 2.57398 Y2 3.95984 0.00143 0.00000 -0.01152 -0.00957 3.95026 Z2 -0.00024 0.00002 0.00000 -0.00004 -0.00002 -0.00026 X3 -1.26895 0.00645 0.00000 0.00737 0.00739 -1.26156 Y3 2.37559 -0.00284 0.00000 0.00406 0.00606 2.38165 Z3 0.00002 0.00000 0.00000 -0.00012 -0.00026 -0.00024 X4 -2.55376 -0.00134 0.00000 -0.02009 -0.02004 -2.57380 Y4 3.96030 0.00144 0.00000 -0.01196 -0.00994 3.95037 Z4 -0.00172 0.00003 0.00000 0.00142 0.00123 -0.00049 X5 -2.18321 -0.01121 0.00000 0.04914 0.04912 -2.13409 Y5 -0.28557 -0.02134 0.00000 -0.01489 -0.01287 -0.29843 Z5 0.00038 -0.00006 0.00000 -0.00033 -0.00049 -0.00012 X6 2.18249 0.01165 0.00000 -0.04832 -0.04834 2.13415 Y6 -0.28677 -0.02111 0.00000 -0.01363 -0.01168 -0.29845 Z6 -0.00026 0.00015 0.00000 0.00037 0.00037 0.00010 X7 4.32500 -0.03422 0.00000 -0.08901 -0.08904 4.23596 Y7 -1.12593 0.01307 0.00000 -0.00762 -0.00569 -1.13163 Z7 -0.00081 -0.00002 0.00000 0.00056 0.00063 -0.00018 X8 -4.32427 0.03371 0.00000 0.08820 0.08817 -4.23610 Y8 -1.12652 0.01308 0.00000 -0.00702 -0.00497 -1.13149 Z8 -0.00078 0.00004 0.00000 0.00037 0.00013 -0.00065 X9 -0.00021 0.00009 0.00000 0.00009 0.00005 -0.00016 Y9 -1.87151 0.01927 0.00000 0.04040 0.04239 -1.82912 Z9 0.00116 -0.00005 0.00000 -0.00063 -0.00071 0.00045 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 13:58:08 2015.