Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1952. 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: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2016 ****************************************** %chk=H:\Transition structures edit\OTRAP(B)-FREQ.chk Default route: MaxDisk=10GB --------------------------------- # freq hf/3-21g 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=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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 0.65969 0.91651 -0.48193 H 1.01032 1.93642 -0.61529 H 0.51576 0.4831 -1.46463 C -0.70288 0.95817 0.26233 H -1.36286 1.65935 -0.23629 H -0.53647 1.32615 1.27172 C 1.69684 0.1353 0.28746 H 1.9552 0.53901 1.25221 C -1.35244 -0.40218 0.31703 H -0.77256 -1.17422 0.78977 C 2.27603 -0.9696 -0.13304 H 2.04392 -1.40166 -1.08902 H 3.00774 -1.48605 0.45872 C -2.53783 -0.68356 -0.18127 H -3.14283 0.06123 -0.66548 H -2.95466 -1.67122 -0.12525 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 0.659690 0.916514 -0.481931 2 1 0 1.010322 1.936415 -0.615288 3 1 0 0.515758 0.483097 -1.464630 4 6 0 -0.702876 0.958171 0.262333 5 1 0 -1.362860 1.659353 -0.236293 6 1 0 -0.536471 1.326148 1.271716 7 6 0 1.696837 0.135297 0.287464 8 1 0 1.955198 0.539011 1.252205 9 6 0 -1.352444 -0.402183 0.317031 10 1 0 -0.772563 -1.174215 0.789770 11 6 0 2.276028 -0.969595 -0.133035 12 1 0 2.043924 -1.401660 -1.089022 13 1 0 3.007738 -1.486049 0.458724 14 6 0 -2.537829 -0.683556 -0.181271 15 1 0 -3.142830 0.061234 -0.665483 16 1 0 -2.954657 -1.671221 -0.125247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086704 0.000000 3 H 1.083635 1.754454 0.000000 4 C 1.553142 2.159219 2.166371 0.000000 5 H 2.168607 2.419172 2.534087 1.084372 0.000000 6 H 2.161916 2.515110 3.050493 1.087176 1.751581 7 C 1.509285 2.128448 2.141435 2.537001 3.458152 8 H 2.197289 2.516557 3.075111 2.867211 3.805299 9 C 2.534953 3.452669 2.729142 1.508474 2.134527 10 H 2.835440 3.850829 3.080385 2.197753 3.070890 11 C 2.508323 3.206162 2.642349 3.570219 4.490383 12 H 2.767416 3.526401 2.455337 3.865213 4.658661 13 H 3.488620 4.105659 3.713057 4.447633 5.429432 14 C 3.588140 4.431929 3.511764 2.501820 2.621603 15 H 3.901840 4.557137 3.768537 2.760202 2.430325 16 H 4.459496 5.382958 4.298699 3.483452 3.693084 6 7 8 9 10 6 H 0.000000 7 C 2.715611 0.000000 8 H 2.613117 1.077247 0.000000 9 C 2.136437 3.096429 3.563831 0.000000 10 H 2.557308 2.839907 3.254177 1.075071 0.000000 11 C 3.892803 1.316460 2.073093 3.700044 3.191762 12 H 4.435365 2.092228 3.042272 3.809364 3.393256 13 H 4.596828 2.092022 2.416262 4.495112 3.807559 14 C 3.186772 4.338505 4.872044 1.316288 2.073603 15 H 3.485090 4.933150 5.467695 2.094176 3.043396 16 H 4.096749 5.007018 5.557803 2.091209 2.417810 11 12 13 14 15 11 C 0.000000 12 H 1.074460 0.000000 13 H 1.073454 1.825261 0.000000 14 C 4.822589 4.725690 5.639761 0.000000 15 H 5.541672 5.405725 6.441072 1.074802 0.000000 16 H 5.277538 5.097778 5.993786 1.073483 1.824463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659690 0.916514 0.481931 2 1 0 -1.010322 1.936415 0.615288 3 1 0 -0.515758 0.483097 1.464630 4 6 0 0.702876 0.958171 -0.262333 5 1 0 1.362860 1.659353 0.236293 6 1 0 0.536471 1.326148 -1.271716 7 6 0 -1.696837 0.135297 -0.287464 8 1 0 -1.955198 0.539011 -1.252205 9 6 0 1.352444 -0.402183 -0.317031 10 1 0 0.772563 -1.174215 -0.789770 11 6 0 -2.276028 -0.969595 0.133035 12 1 0 -2.043924 -1.401660 1.089022 13 1 0 -3.007738 -1.486049 -0.458724 14 6 0 2.537829 -0.683556 0.181271 15 1 0 3.142830 0.061234 0.665483 16 1 0 2.954657 -1.671221 0.125247 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080449 1.9301992 1.6595864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6660757523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722955. 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(RHF) = -231.692661198 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4698398. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D+01 2.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 8.38D-01 1.39D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.28D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-04 3.62D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D-07 1.06D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.44D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.22D-11 8.47D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.00D-13 1.38D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.73D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698766. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 6.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 6.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.19D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. Isotropic polarizability for W= 0.000000 56.78 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04994 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18424 0.19629 0.29152 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43556 0.50520 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95012 0.96970 1.01305 1.02700 1.04077 Alpha virt. eigenvalues -- 1.08678 1.10369 1.11576 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53728 1.59663 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77064 2.01327 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455954 0.386859 0.388738 0.248828 -0.037506 -0.048720 2 H 0.386859 0.503814 -0.021919 -0.044838 -0.002191 -0.000460 3 H 0.388738 -0.021919 0.489429 -0.041343 -0.000747 0.003157 4 C 0.248828 -0.044838 -0.041343 5.462642 0.393969 0.383749 5 H -0.037506 -0.002191 -0.000747 0.393969 0.491677 -0.023284 6 H -0.048720 -0.000460 0.003157 0.383749 -0.023284 0.514266 7 C 0.270173 -0.048694 -0.048867 -0.091484 0.003526 -0.001454 8 H -0.040623 -0.000653 0.002209 0.000039 -0.000037 0.001978 9 C -0.090468 0.004086 -0.000313 0.265666 -0.050619 -0.048376 10 H -0.001729 0.000020 0.000339 -0.039525 0.002173 -0.000046 11 C -0.078910 0.001058 0.001851 0.000618 -0.000048 0.000180 12 H -0.001787 0.000055 0.002248 0.000001 0.000000 0.000006 13 H 0.002580 -0.000063 0.000054 -0.000071 0.000001 0.000000 14 C 0.000544 -0.000026 0.000861 -0.080369 0.001973 0.000662 15 H 0.000013 -0.000001 0.000046 -0.001841 0.002397 0.000083 16 H -0.000070 0.000001 -0.000011 0.002671 0.000058 -0.000066 7 8 9 10 11 12 1 C 0.270173 -0.040623 -0.090468 -0.001729 -0.078910 -0.001787 2 H -0.048694 -0.000653 0.004086 0.000020 0.001058 0.000055 3 H -0.048867 0.002209 -0.000313 0.000339 0.001851 0.002248 4 C -0.091484 0.000039 0.265666 -0.039525 0.000618 0.000001 5 H 0.003526 -0.000037 -0.050619 0.002173 -0.000048 0.000000 6 H -0.001454 0.001978 -0.048376 -0.000046 0.000180 0.000006 7 C 5.288933 0.397754 -0.000178 0.004264 0.541972 -0.054382 8 H 0.397754 0.460386 0.000154 0.000078 -0.041053 0.002299 9 C -0.000178 0.000154 5.290743 0.394983 0.000108 0.000066 10 H 0.004264 0.000078 0.394983 0.441859 0.001674 0.000050 11 C 0.541972 -0.041053 0.000108 0.001674 5.195653 0.399413 12 H -0.054382 0.002299 0.000066 0.000050 0.399413 0.464951 13 H -0.051580 -0.002096 0.000002 0.000035 0.395994 -0.021368 14 C 0.000198 0.000000 0.544566 -0.038967 0.000054 0.000004 15 H -0.000001 0.000000 -0.054823 0.002189 0.000000 0.000000 16 H 0.000001 0.000000 -0.051778 -0.001941 0.000000 0.000000 13 14 15 16 1 C 0.002580 0.000544 0.000013 -0.000070 2 H -0.000063 -0.000026 -0.000001 0.000001 3 H 0.000054 0.000861 0.000046 -0.000011 4 C -0.000071 -0.080369 -0.001841 0.002671 5 H 0.000001 0.001973 0.002397 0.000058 6 H 0.000000 0.000662 0.000083 -0.000066 7 C -0.051580 0.000198 -0.000001 0.000001 8 H -0.002096 0.000000 0.000000 0.000000 9 C 0.000002 0.544566 -0.054823 -0.051778 10 H 0.000035 -0.038967 0.002189 -0.001941 11 C 0.395994 0.000054 0.000000 0.000000 12 H -0.021368 0.000004 0.000000 0.000000 13 H 0.466345 0.000000 0.000000 0.000000 14 C 0.000000 5.195736 0.399802 0.396780 15 H 0.000000 0.399802 0.472544 -0.021970 16 H 0.000000 0.396780 -0.021970 0.467845 Mulliken charges: 1 1 C -0.453875 2 H 0.222954 3 H 0.224268 4 C -0.458712 5 H 0.218661 6 H 0.218325 7 C -0.210180 8 H 0.219565 9 C -0.203821 10 H 0.234546 11 C -0.418563 12 H 0.208445 13 H 0.210167 14 C -0.421820 15 H 0.201564 16 H 0.208478 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006653 4 C -0.021726 7 C 0.009385 9 C 0.030724 11 C 0.000049 14 C -0.011778 APT charges: 1 1 C 0.086319 2 H -0.042529 3 H -0.016447 4 C 0.099787 5 H -0.034446 6 H -0.025681 7 C 0.018918 8 H 0.013704 9 C 0.001370 10 H 0.031146 11 C -0.136694 12 H 0.039316 13 H 0.033863 14 C -0.131020 15 H 0.032004 16 H 0.030390 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027343 4 C 0.039660 7 C 0.032622 9 C 0.032516 11 C -0.063515 14 C -0.068626 Electronic spatial extent (au): = 772.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1592 Y= 0.2970 Z= -0.0513 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4392 ZZ= -39.2179 XY= 0.8906 XZ= 2.1000 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4626 ZZ= -0.3160 XY= 0.8906 XZ= 2.1000 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7451 YYY= -0.4717 ZZZ= -0.0842 XYY= 0.1318 XXY= -4.9280 XXZ= 1.0574 XZZ= -4.0090 YZZ= 0.8158 YYZ= 0.1321 XYZ= 1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8325 YYYY= -212.8944 ZZZZ= -89.9933 XXXY= 11.2331 XXXZ= 30.2735 YYYX= -2.8125 YYYZ= 1.4230 ZZZX= 2.5769 ZZZY= -2.9721 XXYY= -148.5313 XXZZ= -145.8680 YYZZ= -50.9590 XXYZ= 1.2983 YYXZ= -0.0228 ZZXY= 3.3569 N-N= 2.176660757523D+02 E-N=-9.735491294599D+02 KE= 2.312812550319D+02 Exact polarizability: 68.890 5.320 58.961 9.040 -4.003 42.502 Approx polarizability: 51.613 4.509 51.020 8.474 -4.412 39.062 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 --- -2.7302 -2.2781 -2.0891 0.0005 0.0008 0.0009 Low frequencies --- 74.4443 104.9294 130.5331 Diagonal vibrational polarizability: 3.2404635 1.3631594 2.8282913 Diagonal vibrational hyperpolarizability: -58.0194074 -10.7758133 9.7216501 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 -- 74.4443 104.9294 130.5330 Red. masses -- 2.7428 2.1181 2.2082 Frc consts -- 0.0090 0.0137 0.0222 IR Inten -- 0.0185 0.0504 0.0856 Raman Activ -- 13.1542 6.6516 3.8161 Depolar (P) -- 0.7376 0.7463 0.7450 Depolar (U) -- 0.8490 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.01 -0.02 0.07 0.02 -0.08 0.11 -0.05 2 1 0.01 0.06 -0.01 0.06 0.10 0.00 -0.15 0.11 -0.25 3 1 0.08 0.08 -0.01 -0.02 0.08 0.02 -0.20 0.27 0.04 4 6 0.00 0.07 -0.06 -0.04 -0.06 -0.03 0.02 0.06 0.14 5 1 0.03 0.02 -0.03 0.00 -0.01 -0.15 0.02 -0.03 0.28 6 1 -0.02 0.13 -0.03 -0.06 -0.19 -0.07 0.17 0.16 0.15 7 6 0.02 0.02 0.05 -0.07 0.12 0.04 0.08 -0.07 -0.08 8 1 -0.14 0.07 0.11 -0.28 0.28 0.17 0.22 -0.27 -0.19 9 6 -0.06 0.05 -0.14 -0.07 -0.08 0.13 -0.09 0.01 0.08 10 1 0.02 0.15 -0.39 -0.17 -0.17 0.40 -0.21 0.06 0.16 11 6 0.21 -0.09 0.02 0.15 -0.05 -0.10 0.08 -0.03 0.04 12 1 0.38 -0.14 -0.05 0.37 -0.22 -0.23 -0.04 0.17 0.16 13 1 0.21 -0.13 0.06 0.13 -0.03 -0.09 0.21 -0.19 0.03 14 6 -0.20 -0.10 0.12 0.03 0.01 -0.05 -0.02 -0.09 -0.13 15 1 -0.28 -0.22 0.39 0.14 0.10 -0.32 0.12 -0.14 -0.22 16 1 -0.25 -0.12 0.08 0.01 -0.01 0.07 -0.11 -0.12 -0.21 4 5 6 A A A Frequencies -- 290.6908 381.5108 447.0415 Red. masses -- 2.0313 1.9936 1.9664 Frc consts -- 0.1011 0.1710 0.2315 IR Inten -- 0.1901 3.6196 0.7318 Raman Activ -- 3.0644 8.9633 3.4571 Depolar (P) -- 0.7093 0.6858 0.1198 Depolar (U) -- 0.8299 0.8136 0.2140 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.10 0.04 -0.08 -0.08 -0.02 0.13 0.03 2 1 0.01 -0.08 0.22 -0.05 -0.14 0.11 -0.05 0.17 -0.29 3 1 0.21 -0.13 0.04 0.13 -0.21 -0.15 -0.01 0.43 0.16 4 6 -0.04 0.05 -0.09 0.07 0.15 -0.04 -0.01 0.03 -0.05 5 1 0.03 0.13 -0.29 -0.03 0.20 0.02 -0.02 0.16 -0.22 6 1 -0.23 -0.09 -0.11 0.10 0.12 -0.06 -0.12 -0.15 -0.10 7 6 0.17 -0.05 0.02 -0.07 -0.04 -0.02 0.00 -0.04 0.14 8 1 0.42 -0.12 -0.07 -0.30 0.08 0.09 0.07 -0.05 0.12 9 6 -0.11 0.02 0.04 0.03 0.13 0.09 0.09 0.05 0.01 10 1 -0.24 -0.03 0.28 -0.17 0.15 0.30 0.11 0.08 -0.08 11 6 0.00 0.01 -0.06 -0.05 -0.04 0.02 -0.10 -0.09 -0.07 12 1 -0.27 0.04 0.03 0.16 -0.15 -0.08 -0.33 -0.26 -0.09 13 1 0.11 0.04 -0.22 -0.25 0.08 0.17 0.01 0.05 -0.32 14 6 -0.10 0.02 0.00 0.01 -0.09 0.01 0.07 -0.08 0.00 15 1 0.02 0.08 -0.24 0.30 -0.21 -0.18 0.14 -0.22 0.12 16 1 -0.20 -0.03 0.20 -0.30 -0.24 0.10 -0.04 -0.12 -0.14 7 8 9 A A A Frequencies -- 505.5727 678.9518 761.5294 Red. masses -- 1.8146 1.4507 1.4997 Frc consts -- 0.2733 0.3940 0.5124 IR Inten -- 0.5897 6.3327 19.9864 Raman Activ -- 4.3213 8.3062 10.2313 Depolar (P) -- 0.7498 0.5493 0.7500 Depolar (U) -- 0.8570 0.7091 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.06 -0.04 0.02 0.03 0.06 0.02 -0.05 2 1 0.04 0.04 -0.24 0.08 0.05 0.17 0.11 0.00 0.28 3 1 0.10 0.22 0.02 0.01 -0.10 -0.03 0.24 -0.22 -0.18 4 6 0.12 0.01 0.03 0.04 0.02 -0.03 0.07 0.02 -0.04 5 1 0.17 -0.22 0.29 0.03 -0.11 0.16 0.07 0.01 -0.02 6 1 0.32 0.27 0.09 0.10 0.25 0.05 0.25 -0.08 -0.10 7 6 0.02 -0.06 0.08 -0.11 0.05 0.03 -0.09 0.03 0.03 8 1 -0.13 0.04 0.16 0.12 -0.15 -0.11 0.03 -0.14 -0.07 9 6 -0.08 -0.05 -0.04 0.06 -0.02 -0.10 -0.07 -0.01 0.12 10 1 -0.14 -0.07 0.08 -0.05 -0.10 0.17 0.03 0.09 -0.15 11 6 -0.08 -0.06 -0.02 0.00 -0.03 0.00 -0.02 -0.04 0.00 12 1 -0.07 -0.31 -0.14 -0.24 0.17 0.15 -0.22 0.06 0.10 13 1 -0.22 0.19 -0.07 0.36 -0.33 -0.20 0.26 -0.23 -0.18 14 6 -0.07 0.09 0.00 0.02 -0.02 0.02 -0.02 0.02 -0.02 15 1 -0.17 0.27 -0.15 0.12 0.08 -0.25 -0.16 -0.05 0.26 16 1 0.05 0.13 0.21 -0.13 -0.10 0.45 0.20 0.14 -0.47 10 11 12 A A A Frequencies -- 885.7993 902.8339 1040.6663 Red. masses -- 2.2950 2.0439 1.7108 Frc consts -- 1.0610 0.9816 1.0916 IR Inten -- 1.9218 1.7981 2.6250 Raman Activ -- 14.8631 2.6070 1.9635 Depolar (P) -- 0.1872 0.6494 0.7466 Depolar (U) -- 0.3153 0.7874 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.14 0.15 0.10 -0.05 0.06 -0.09 -0.13 -0.06 2 1 -0.21 0.05 0.33 0.30 0.07 -0.32 -0.16 -0.13 -0.22 3 1 -0.06 -0.07 0.07 -0.20 0.21 0.21 -0.25 -0.01 0.01 4 6 0.12 0.13 0.00 0.13 -0.12 0.08 0.10 0.07 0.04 5 1 0.33 0.18 -0.36 0.16 0.11 -0.28 -0.04 0.35 -0.18 6 1 -0.13 -0.11 -0.05 -0.23 -0.36 0.04 -0.09 -0.23 -0.05 7 6 -0.03 -0.07 -0.13 -0.10 0.01 -0.06 0.01 0.04 0.07 8 1 -0.12 0.00 -0.07 0.00 0.02 -0.09 -0.02 0.01 0.07 9 6 0.00 -0.12 -0.03 -0.01 0.12 -0.01 0.00 -0.02 -0.01 10 1 -0.07 -0.03 -0.07 -0.11 0.19 0.02 -0.23 0.19 -0.06 11 6 -0.05 -0.05 -0.01 -0.04 -0.03 -0.02 0.04 0.05 0.03 12 1 0.19 0.04 -0.03 0.07 0.19 0.06 -0.14 -0.08 0.01 13 1 -0.26 -0.09 0.28 0.07 -0.32 0.10 0.24 0.11 -0.26 14 6 0.03 -0.04 0.00 -0.07 0.06 -0.02 -0.01 -0.06 -0.02 15 1 -0.21 0.16 -0.01 0.01 0.00 -0.04 -0.31 0.23 -0.06 16 1 0.31 0.08 0.11 -0.24 -0.01 0.02 0.33 0.08 0.18 13 14 15 A A A Frequencies -- 1065.8374 1082.6427 1110.5449 Red. masses -- 1.7233 1.9993 1.2484 Frc consts -- 1.1535 1.3807 0.9071 IR Inten -- 4.3893 8.7758 92.7318 Raman Activ -- 4.7445 10.7236 1.4196 Depolar (P) -- 0.7456 0.4821 0.7120 Depolar (U) -- 0.8542 0.6506 0.8318 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.06 0.00 0.14 0.10 -0.10 -0.01 -0.01 0.01 2 1 0.08 -0.03 -0.33 0.28 0.10 0.23 -0.03 -0.02 -0.04 3 1 0.21 0.31 0.15 0.06 -0.21 -0.23 0.02 0.04 0.02 4 6 -0.11 0.11 0.00 -0.12 0.00 0.16 0.00 0.01 -0.02 5 1 -0.21 0.12 0.13 -0.13 0.20 -0.11 0.01 -0.01 0.01 6 1 -0.16 0.25 0.06 -0.30 -0.19 0.12 0.05 0.03 -0.01 7 6 -0.04 0.01 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.01 8 1 0.14 0.19 0.02 -0.20 -0.29 -0.11 -0.03 0.10 0.06 9 6 0.00 -0.06 0.01 0.02 -0.01 -0.04 -0.01 -0.01 0.02 10 1 -0.07 -0.03 0.02 -0.07 0.05 -0.03 -0.12 -0.07 0.26 11 6 -0.05 -0.01 -0.04 0.00 -0.02 0.04 0.02 -0.02 -0.02 12 1 0.19 0.26 0.03 -0.17 -0.27 -0.03 -0.13 0.17 0.10 13 1 0.08 -0.39 0.13 0.02 0.16 -0.16 -0.09 0.02 0.08 14 6 0.03 -0.06 0.02 0.02 -0.03 -0.03 0.06 0.03 -0.12 15 1 -0.13 0.10 -0.02 -0.13 0.08 0.00 -0.32 -0.19 0.69 16 1 0.33 0.06 -0.02 0.04 -0.05 0.37 -0.19 -0.10 0.38 16 17 18 A A A Frequencies -- 1113.8603 1166.5098 1168.5700 Red. masses -- 1.2460 1.1670 1.2073 Frc consts -- 0.9108 0.9356 0.9713 IR Inten -- 58.5934 0.9944 3.3611 Raman Activ -- 1.9834 5.5981 2.6066 Depolar (P) -- 0.7393 0.7322 0.6812 Depolar (U) -- 0.8501 0.8454 0.8104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 2 1 -0.04 -0.01 0.02 0.10 0.02 -0.02 0.05 0.01 0.01 3 1 -0.02 0.00 0.01 -0.13 -0.01 0.02 0.05 0.03 0.01 4 6 0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 5 1 0.03 -0.03 0.00 0.04 -0.01 -0.03 -0.10 0.04 0.06 6 1 0.03 0.01 -0.01 -0.11 0.11 0.05 0.11 -0.06 -0.05 7 6 0.01 -0.01 0.00 -0.05 0.03 0.01 -0.06 0.05 0.05 8 1 0.22 -0.16 -0.12 0.22 -0.28 -0.20 0.55 -0.30 -0.26 9 6 -0.01 0.00 0.01 0.03 0.01 -0.07 -0.02 0.01 0.05 10 1 0.00 -0.03 0.05 -0.26 -0.16 0.57 0.08 0.16 -0.33 11 6 -0.10 0.08 0.06 0.04 -0.02 0.00 0.04 -0.04 -0.04 12 1 0.57 -0.43 -0.33 0.02 -0.14 -0.05 0.16 -0.02 -0.06 13 1 0.32 -0.24 -0.19 -0.17 0.22 0.05 -0.36 0.19 0.25 14 6 0.02 0.02 -0.03 -0.02 -0.01 0.05 0.01 -0.01 -0.03 15 1 -0.06 -0.07 0.19 -0.06 -0.06 0.18 -0.05 0.08 -0.10 16 1 -0.09 -0.04 0.10 0.18 0.10 -0.40 -0.01 -0.04 0.26 19 20 21 A A A Frequencies -- 1222.3666 1269.0957 1373.4321 Red. masses -- 1.5115 1.7419 1.3083 Frc consts -- 1.3306 1.6529 1.4541 IR Inten -- 2.9817 4.0861 0.5413 Raman Activ -- 0.7551 5.7414 13.1195 Depolar (P) -- 0.5356 0.3198 0.5706 Depolar (U) -- 0.6976 0.4847 0.7266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.02 0.00 0.00 0.12 0.03 -0.02 0.07 2 1 -0.03 0.04 0.20 0.39 0.15 -0.07 -0.43 -0.16 -0.08 3 1 0.29 -0.06 -0.13 -0.13 0.06 0.17 0.52 0.30 0.14 4 6 -0.01 -0.10 0.02 -0.01 -0.05 -0.13 -0.03 0.00 0.03 5 1 -0.23 0.04 0.11 -0.14 -0.17 0.22 -0.05 0.03 0.02 6 1 0.31 -0.28 -0.10 0.05 0.28 -0.01 0.37 -0.28 -0.14 7 6 0.06 -0.02 0.04 0.00 -0.03 -0.10 -0.08 0.00 -0.08 8 1 0.12 0.21 0.12 -0.29 -0.12 -0.06 -0.08 -0.10 -0.12 9 6 0.05 0.10 -0.05 0.00 0.09 0.07 0.02 0.00 -0.03 10 1 -0.33 0.21 0.25 -0.14 0.28 -0.08 -0.01 -0.03 0.05 11 6 -0.05 -0.01 -0.04 0.02 0.01 0.05 0.05 0.03 0.04 12 1 0.18 0.16 -0.01 -0.14 -0.21 -0.02 -0.10 -0.11 0.00 13 1 -0.05 -0.21 0.15 0.05 0.18 -0.14 0.08 0.21 -0.16 14 6 -0.02 -0.06 0.01 0.02 -0.07 -0.02 -0.01 0.01 0.00 15 1 -0.23 0.16 -0.05 -0.25 0.16 -0.02 0.01 0.00 -0.02 16 1 0.25 0.06 0.02 0.31 0.04 0.14 -0.06 -0.01 0.00 22 23 24 A A A Frequencies -- 1401.1351 1462.3751 1466.1062 Red. masses -- 1.2352 1.2501 1.2666 Frc consts -- 1.4288 1.5751 1.6041 IR Inten -- 0.8827 0.2958 0.4504 Raman Activ -- 16.6010 30.8426 31.0703 Depolar (P) -- 0.6680 0.7499 0.2457 Depolar (U) -- 0.8010 0.8571 0.3945 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.04 0.02 0.00 -0.01 0.02 0.00 0.01 2 1 -0.49 -0.18 -0.01 0.06 0.02 -0.01 -0.02 -0.02 0.01 3 1 -0.02 -0.03 -0.05 -0.24 -0.06 0.00 -0.10 0.00 0.03 4 6 -0.05 -0.04 0.00 -0.04 0.03 0.01 0.00 0.01 0.00 5 1 0.55 -0.46 -0.19 0.11 -0.04 -0.07 -0.05 0.06 0.02 6 1 -0.17 0.16 0.10 0.23 -0.09 -0.08 0.09 -0.05 -0.03 7 6 -0.02 0.01 0.03 -0.01 0.03 -0.06 0.02 -0.02 0.05 8 1 0.02 -0.04 -0.01 0.40 0.53 0.04 -0.31 -0.40 -0.02 9 6 0.00 0.09 0.03 0.03 0.04 0.01 0.04 0.05 0.03 10 1 -0.03 0.13 -0.01 0.35 -0.26 0.11 0.54 -0.40 0.17 11 6 0.01 0.01 -0.01 0.00 -0.06 0.07 -0.01 0.04 -0.06 12 1 0.01 0.06 0.01 -0.21 -0.29 0.03 0.14 0.22 -0.02 13 1 0.02 -0.01 -0.01 0.00 -0.03 0.03 -0.01 -0.02 0.01 14 6 0.02 -0.05 0.00 -0.04 -0.03 -0.03 -0.07 -0.05 -0.05 15 1 -0.07 0.06 -0.03 -0.18 0.11 -0.07 -0.31 0.18 -0.10 16 1 0.20 0.02 0.11 0.02 0.00 0.02 -0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 1479.2935 1506.9018 1613.5494 Red. masses -- 1.2491 1.3152 1.1752 Frc consts -- 1.6104 1.7596 1.8027 IR Inten -- 1.2616 3.5092 2.8636 Raman Activ -- 5.9734 3.0759 15.9726 Depolar (P) -- 0.6390 0.7500 0.2888 Depolar (U) -- 0.7797 0.8571 0.4481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 -0.03 -0.08 -0.06 0.00 -0.02 -0.01 0.02 2 1 0.18 0.08 -0.02 0.57 0.17 -0.08 -0.07 -0.01 -0.17 3 1 0.68 0.12 -0.09 0.17 0.06 0.01 0.14 -0.07 -0.04 4 6 0.07 -0.03 0.02 -0.08 0.08 0.05 0.02 0.01 0.00 5 1 0.05 0.03 -0.04 0.48 -0.24 -0.23 -0.03 -0.05 0.13 6 1 -0.49 0.20 0.20 0.33 -0.20 -0.13 -0.08 -0.15 -0.03 7 6 -0.02 -0.02 -0.03 0.02 -0.02 0.02 0.06 0.08 0.00 8 1 0.12 0.14 0.00 -0.08 -0.09 0.02 -0.16 -0.18 -0.06 9 6 0.00 0.02 0.03 -0.02 0.01 -0.02 -0.04 0.03 -0.02 10 1 0.22 -0.14 0.05 -0.03 0.00 -0.01 0.09 -0.10 0.03 11 6 0.01 0.00 0.02 0.00 0.01 -0.02 0.00 0.02 -0.02 12 1 0.00 -0.04 0.00 0.09 0.10 -0.01 -0.34 -0.38 -0.10 13 1 0.01 0.10 -0.06 -0.01 0.04 -0.02 -0.07 -0.41 0.42 14 6 -0.02 -0.02 -0.02 0.02 0.00 0.01 -0.01 -0.01 -0.01 15 1 -0.12 0.06 -0.02 0.12 -0.08 0.01 0.19 -0.19 0.04 16 1 0.02 0.00 -0.01 0.11 0.02 0.08 0.26 0.09 0.15 28 29 30 A A A Frequencies -- 1618.3229 1648.5035 1649.5450 Red. masses -- 1.1853 1.0901 1.0987 Frc consts -- 1.8290 1.7454 1.7614 IR Inten -- 2.1634 14.1350 4.4020 Raman Activ -- 17.2130 18.5109 6.5548 Depolar (P) -- 0.7043 0.7416 0.6466 Depolar (U) -- 0.8265 0.8516 0.7854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 -0.02 -0.05 -0.01 -0.04 -0.05 2 1 0.03 0.01 -0.10 0.06 -0.05 0.42 0.04 -0.08 0.53 3 1 0.11 -0.02 -0.02 -0.10 0.38 0.16 -0.08 0.51 0.21 4 6 -0.03 0.01 0.01 0.02 0.06 -0.02 -0.01 -0.05 0.01 5 1 0.14 -0.04 -0.14 0.05 -0.33 0.44 -0.02 0.23 -0.34 6 1 0.06 0.12 0.03 -0.33 -0.42 -0.12 0.20 0.33 0.11 7 6 0.03 0.04 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 8 1 -0.09 -0.10 -0.03 0.00 0.01 0.00 -0.05 -0.04 0.00 9 6 0.08 -0.05 0.03 0.02 0.00 0.00 -0.01 0.01 0.00 10 1 -0.17 0.19 -0.04 -0.03 0.03 0.01 0.02 -0.01 -0.01 11 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 12 1 -0.18 -0.21 -0.06 -0.02 -0.02 0.00 -0.10 -0.10 -0.03 13 1 -0.04 -0.23 0.23 0.00 -0.02 0.02 -0.01 -0.11 0.11 14 6 0.02 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.37 0.37 -0.08 -0.08 0.07 -0.01 0.07 -0.06 0.01 16 1 -0.49 -0.18 -0.28 -0.09 -0.03 -0.06 0.08 0.03 0.05 31 32 33 A A A Frequencies -- 1855.3484 1856.2873 3187.2130 Red. masses -- 4.0190 4.0203 1.0634 Frc consts -- 8.1511 8.1620 6.3644 IR Inten -- 6.9561 7.0129 22.0809 Raman Activ -- 23.2116 24.5251 57.7222 Depolar (P) -- 0.1498 0.1558 0.5073 Depolar (U) -- 0.2605 0.2696 0.6731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 -0.01 0.01 0.00 0.01 -0.03 -0.01 2 1 -0.12 -0.06 -0.06 0.01 0.01 -0.01 -0.14 0.42 0.05 3 1 0.12 0.09 0.04 0.02 -0.01 -0.01 0.01 -0.04 0.06 4 6 -0.01 -0.01 0.00 -0.04 0.02 -0.01 0.01 0.04 -0.04 5 1 0.00 0.00 -0.03 0.12 -0.12 0.00 -0.24 -0.25 -0.20 6 1 0.02 0.02 0.01 -0.07 0.10 0.03 0.13 -0.26 0.74 7 6 0.20 0.32 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.28 -0.20 -0.23 0.01 0.01 0.01 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.33 -0.13 0.13 0.00 0.00 0.00 10 1 0.00 0.01 0.00 -0.16 0.38 0.02 -0.01 0.00 0.00 11 6 -0.16 -0.30 0.10 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.36 0.26 0.28 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.12 0.16 -0.43 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 -0.32 0.09 -0.13 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.21 -0.49 -0.02 0.01 0.01 0.01 16 1 0.01 0.01 0.01 0.25 0.36 0.20 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3196.1771 3237.4723 3250.9749 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4042 6.7721 6.8360 IR Inten -- 32.0409 23.1013 19.7218 Raman Activ -- 145.7552 98.3360 33.7266 Depolar (P) -- 0.1229 0.5730 0.6064 Depolar (U) -- 0.2189 0.7285 0.7550 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.04 0.01 -0.03 0.02 -0.02 0.05 -0.06 2 1 -0.25 0.74 0.08 -0.09 0.25 0.04 0.10 -0.29 -0.05 3 1 0.06 -0.18 0.37 -0.04 0.11 -0.24 0.11 -0.34 0.77 4 6 0.00 -0.01 0.03 -0.05 -0.04 -0.06 -0.02 -0.01 -0.03 5 1 0.03 0.02 0.03 0.53 0.56 0.40 0.18 0.18 0.13 6 1 -0.07 0.15 -0.42 0.04 -0.11 0.27 0.03 -0.08 0.22 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 -0.01 0.02 0.01 -0.02 0.04 -0.04 0.07 -0.15 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.01 -0.05 -0.06 -0.04 -0.02 -0.02 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3301.4870 3307.7582 3315.7578 Red. masses -- 1.0746 1.0609 1.0791 Frc consts -- 6.9010 6.8390 6.9900 IR Inten -- 22.0768 13.4536 5.1827 Raman Activ -- 27.5839 65.8900 125.2499 Depolar (P) -- 0.7464 0.1160 0.1400 Depolar (U) -- 0.8548 0.2079 0.2456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 -0.07 -0.01 0.00 0.00 0.00 -0.01 0.04 0.01 3 1 0.02 -0.06 0.13 0.00 0.00 0.00 -0.01 0.01 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.03 0.03 0.02 0.00 0.00 0.00 6 1 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 7 6 -0.02 0.03 -0.06 0.00 0.00 0.00 0.00 -0.03 0.04 8 1 0.20 -0.31 0.73 0.00 0.00 0.01 -0.12 0.19 -0.45 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.11 0.15 0.09 0.00 0.00 0.00 11 6 0.02 0.03 0.00 0.00 0.00 0.00 0.02 0.05 -0.03 12 1 0.07 -0.12 0.29 0.00 0.00 0.00 0.16 -0.28 0.63 13 1 -0.30 -0.21 -0.25 0.00 0.00 0.00 -0.33 -0.23 -0.27 14 6 0.00 0.00 0.00 -0.06 0.01 -0.03 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.41 0.52 0.33 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.24 -0.59 -0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3334.0170 3384.3596 3386.3503 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1621 7.5125 7.5278 IR Inten -- 4.2732 23.1641 21.1868 Raman Activ -- 71.6978 60.6875 69.3887 Depolar (P) -- 0.3179 0.5758 0.6133 Depolar (U) -- 0.4824 0.7308 0.7603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.04 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 6 1 0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.04 0.06 -0.14 9 6 -0.05 -0.05 -0.04 0.01 0.02 0.01 0.00 0.00 0.00 10 1 0.51 0.67 0.41 -0.14 -0.18 -0.11 0.01 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.08 12 1 0.00 0.00 0.00 0.00 0.01 -0.02 -0.13 0.26 -0.55 13 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.52 -0.37 -0.41 14 6 0.02 0.02 0.01 0.00 0.09 0.02 0.00 0.00 0.00 15 1 -0.18 -0.22 -0.15 -0.34 -0.40 -0.26 0.01 0.01 0.01 16 1 0.03 -0.06 0.00 0.30 -0.70 -0.04 -0.01 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 257.52421 935.002581087.46442 X 0.99995 0.00733 0.00731 Y -0.00731 0.99997 -0.00336 Z -0.00734 0.00331 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33633 0.09263 0.07965 Rotational constants (GHZ): 7.00804 1.93020 1.65959 Zero-point vibrational energy 402162.4 (Joules/Mol) 96.11911 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.11 150.97 187.81 418.24 548.91 (Kelvin) 643.19 727.41 976.86 1095.67 1274.47 1298.97 1497.28 1533.50 1557.68 1597.82 1602.59 1678.35 1681.31 1758.71 1825.94 1976.06 2015.92 2104.03 2109.40 2128.37 2168.09 2321.53 2328.40 2371.83 2373.32 2669.43 2670.78 4585.68 4598.58 4657.99 4677.42 4750.10 4759.12 4770.63 4796.90 4869.33 4872.20 Zero-point correction= 0.153176 (Hartree/Particle) Thermal correction to Energy= 0.160015 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122020 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.532646 Sum of electronic and thermal Enthalpies= -231.531702 Sum of electronic and thermal Free Energies= -231.570641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.266 81.955 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.634 17.304 15.764 Vibration 1 0.599 1.966 4.032 Vibration 2 0.605 1.945 3.361 Vibration 3 0.612 1.923 2.938 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.367 0.805 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.749762D-56 -56.125077 -129.232765 Total V=0 0.214111D+15 14.330638 32.997514 Vib (Bot) 0.140041D-68 -68.853743 -158.541603 Vib (Bot) 1 0.276871D+01 0.442278 1.018382 Vib (Bot) 2 0.195396D+01 0.290915 0.669857 Vib (Bot) 3 0.156158D+01 0.193565 0.445700 Vib (Bot) 4 0.657610D+00 -0.182031 -0.419143 Vib (Bot) 5 0.473419D+00 -0.324754 -0.747775 Vib (Bot) 6 0.384524D+00 -0.415076 -0.955748 Vib (Bot) 7 0.323472D+00 -0.490164 -1.128644 Vib (V=0) 0.399919D+02 1.601972 3.688676 Vib (V=0) 1 0.331350D+01 0.520287 1.198004 Vib (V=0) 2 0.251692D+01 0.400869 0.923034 Vib (V=0) 3 0.213968D+01 0.330348 0.760655 Vib (V=0) 4 0.132611D+01 0.122578 0.282247 Vib (V=0) 5 0.118857D+01 0.075024 0.172749 Vib (V=0) 6 0.113076D+01 0.053371 0.122891 Vib (V=0) 7 0.109551D+01 0.039617 0.091221 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183176D+06 5.262869 12.118205 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046485 -0.000020963 -0.000004518 2 1 -0.000003620 0.000004387 -0.000000145 3 1 -0.000009497 0.000006130 0.000001848 4 6 -0.000056080 -0.000009032 0.000020374 5 1 0.000013233 0.000004448 0.000001977 6 1 0.000005942 -0.000000503 -0.000004180 7 6 0.000003645 0.000032509 -0.000026859 8 1 -0.000005645 -0.000001438 0.000008862 9 6 0.000023632 0.000018180 -0.000001806 10 1 -0.000003179 0.000001655 0.000013836 11 6 0.000018644 -0.000008913 0.000006254 12 1 -0.000001165 -0.000005476 -0.000002550 13 1 -0.000007974 -0.000006014 0.000000991 14 6 -0.000009122 -0.000019435 -0.000025835 15 1 -0.000011056 0.000002807 0.000012352 16 1 -0.000004243 0.000001658 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056080 RMS 0.000015623 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 --- 0.00057 0.00087 0.00154 0.00666 0.01127 Eigenvalues --- 0.01549 0.01807 0.03256 0.03646 0.05692 Eigenvalues --- 0.05835 0.06061 0.06280 0.07450 0.07814 Eigenvalues --- 0.08638 0.09878 0.10606 0.12094 0.12690 Eigenvalues --- 0.15674 0.16951 0.18738 0.19659 0.22057 Eigenvalues --- 0.24976 0.28084 0.28927 0.35947 0.43714 Eigenvalues --- 0.56905 0.62338 0.68906 0.74215 0.83141 Eigenvalues --- 0.84673 0.90127 0.96573 1.06347 1.06863 Eigenvalues --- 1.69920 1.70382 Angle between quadratic step and forces= 80.21 degrees. Linear search not attempted -- first point. TrRot= 0.000022 0.000010 -0.000028 0.000003 -0.000004 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.24663 0.00005 0.00000 -0.00007 -0.00005 1.24658 Y1 1.73196 -0.00002 0.00000 0.00001 0.00003 1.73199 Z1 -0.91072 0.00000 0.00000 -0.00015 -0.00017 -0.91089 X2 1.90923 0.00000 0.00000 -0.00047 -0.00047 1.90876 Y2 3.65929 0.00000 0.00000 0.00012 0.00014 3.65944 Z2 -1.16273 0.00000 0.00000 -0.00042 -0.00044 -1.16317 X3 0.97464 -0.00001 0.00000 -0.00060 -0.00057 0.97407 Y3 0.91292 0.00001 0.00000 -0.00007 -0.00006 0.91286 Z3 -2.76775 0.00000 0.00000 -0.00002 -0.00004 -2.76779 X4 -1.32824 -0.00006 0.00000 0.00003 0.00004 -1.32820 Y4 1.81068 -0.00001 0.00000 -0.00010 -0.00010 1.81058 Z4 0.49574 0.00002 0.00000 0.00050 0.00047 0.49621 X5 -2.57543 0.00001 0.00000 0.00016 0.00016 -2.57527 Y5 3.13572 0.00000 0.00000 0.00035 0.00034 3.13606 Z5 -0.44653 0.00000 0.00000 0.00101 0.00097 -0.44556 X6 -1.01378 0.00001 0.00000 0.00062 0.00061 -1.01317 Y6 2.50606 0.00000 0.00000 -0.00056 -0.00055 2.50550 Z6 2.40319 0.00000 0.00000 0.00056 0.00053 2.40372 X7 3.20656 0.00000 0.00000 0.00033 0.00035 3.20691 Y7 0.25567 0.00003 0.00000 0.00041 0.00044 0.25611 Z7 0.54323 -0.00003 0.00000 -0.00042 -0.00044 0.54279 X8 3.69479 -0.00001 0.00000 0.00071 0.00071 3.69550 Y8 1.01858 0.00000 0.00000 0.00086 0.00089 1.01947 Z8 2.36632 0.00001 0.00000 -0.00069 -0.00070 2.36562 X9 -2.55575 0.00002 0.00000 -0.00007 -0.00004 -2.55579 Y9 -0.76002 0.00002 0.00000 -0.00001 -0.00002 -0.76003 Z9 0.59910 0.00000 0.00000 0.00011 0.00007 0.59917 X10 -1.45993 0.00000 0.00000 -0.00037 -0.00034 -1.46027 Y10 -2.21894 0.00000 0.00000 0.00002 0.00002 -2.21893 Z10 1.49245 0.00001 0.00000 0.00055 0.00051 1.49296 X11 4.30107 0.00002 0.00000 -0.00017 -0.00014 4.30093 Y11 -1.83227 -0.00001 0.00000 -0.00012 -0.00008 -1.83235 Z11 -0.25140 0.00001 0.00000 0.00018 0.00017 -0.25123 X12 3.86246 0.00000 0.00000 -0.00069 -0.00064 3.86182 Y12 -2.64875 -0.00001 0.00000 -0.00081 -0.00078 -2.64953 Z12 -2.05795 0.00000 0.00000 0.00061 0.00059 -2.05736 X13 5.68380 -0.00001 0.00000 -0.00028 -0.00025 5.68355 Y13 -2.80823 -0.00001 0.00000 -0.00003 0.00001 -2.80821 Z13 0.86686 0.00000 0.00000 0.00038 0.00037 0.86724 X14 -4.79580 -0.00001 0.00000 0.00018 0.00021 -4.79559 Y14 -1.29173 -0.00002 0.00000 -0.00009 -0.00011 -1.29184 Z14 -0.34255 -0.00003 0.00000 -0.00054 -0.00058 -0.34314 X15 -5.93909 -0.00001 0.00000 0.00016 0.00018 -5.93890 Y15 0.11572 0.00000 0.00000 -0.00002 -0.00005 0.11567 Z15 -1.25758 0.00001 0.00000 -0.00042 -0.00047 -1.25806 X16 -5.58349 0.00000 0.00000 0.00018 0.00023 -5.58326 Y16 -3.15815 0.00000 0.00000 -0.00010 -0.00013 -3.15828 Z16 -0.23668 0.00000 0.00000 -0.00078 -0.00083 -0.23751 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000967 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-2.732567D-08 Optimization completed. -- Stationary point found. 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001235,0.00000424,-0.00000166,0.00000060|||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 08:15:58 2016.