Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5448. 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 21-Oct-2015 ****************************************** %chk=H:\Year 3 Computational\Transition States\Tutorial\HEXADIENE_GUESS_HFFREQ.c hk 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 0.54392 0.16942 -0.52776 H 0.64929 1.24636 -0.60373 H 0.20985 -0.19893 -1.49265 C -0.54392 -0.16943 0.52776 H -0.20985 0.19891 1.49266 H -0.6493 -1.24637 0.60373 C -1.87017 0.45429 0.16916 H -1.89032 1.53103 0.16487 C 1.87017 -0.45429 -0.16915 H 1.89033 -1.53103 -0.16487 C 2.95606 0.21908 0.14664 C -2.95606 -0.21907 -0.14665 H -2.97482 -1.29355 -0.15292 H -3.87267 0.27433 -0.40838 H 3.87267 -0.27431 0.40836 H 2.97481 1.29356 0.15292 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 0.543917 0.169418 -0.527758 2 1 0 0.649293 1.246355 -0.603728 3 1 0 0.209845 -0.198928 -1.492654 4 6 0 -0.543920 -0.169429 0.527761 5 1 0 -0.209846 0.198912 1.492658 6 1 0 -0.649303 -1.246365 0.603728 7 6 0 -1.870167 0.454292 0.169161 8 1 0 -1.890319 1.531034 0.164867 9 6 0 1.870167 -0.454291 -0.169152 10 1 0 1.890331 -1.531032 -0.164865 11 6 0 2.956062 0.219080 0.146640 12 6 0 -2.956060 -0.219071 -0.146649 13 1 0 -2.974819 -1.293550 -0.152918 14 1 0 -3.872665 0.274329 -0.408382 15 1 0 3.872673 -0.274314 0.408361 16 1 0 2.974811 1.293559 0.152918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084744 0.000000 3 H 1.085499 1.752754 0.000000 4 C 1.553167 2.169901 2.156643 0.000000 5 H 2.156643 2.496015 3.040807 1.085498 0.000000 6 H 2.169902 3.059077 2.496012 1.084743 1.752753 7 C 2.528765 2.751799 2.741309 1.508825 2.138581 8 H 2.873888 2.668597 3.186037 2.199104 2.522215 9 C 1.508824 2.138127 2.138583 2.528765 2.741303 10 H 2.199103 3.073541 2.522213 2.873895 3.186037 11 C 2.505139 2.634299 3.225480 3.542043 3.440225 12 C 3.542034 3.918541 3.440217 2.505137 3.225481 13 H 3.829136 4.448431 3.624248 2.763375 3.546891 14 H 4.419440 4.629373 4.250471 3.486234 4.127455 15 H 3.486235 3.704988 4.127451 4.419451 4.250483 16 H 2.763378 2.445971 3.546895 3.829139 3.624251 6 7 8 9 10 6 H 0.000000 7 C 2.138128 0.000000 8 H 3.073543 1.076939 0.000000 9 C 2.751809 3.863946 4.265482 0.000000 10 H 2.668616 4.265493 4.876298 1.076938 0.000000 11 C 3.918560 4.832010 5.020853 1.316177 2.072609 12 C 2.634298 1.316175 2.072610 4.832008 5.020864 13 H 2.445969 2.092592 3.042269 4.917165 4.870957 14 H 3.704988 2.091875 2.416116 5.793810 6.044067 15 H 4.629397 5.793815 6.044059 2.091876 2.416114 16 H 4.448443 4.917158 4.870937 2.092593 3.042268 11 12 13 14 15 11 C 0.000000 12 C 5.935586 0.000000 13 H 6.128061 1.074661 0.000000 14 H 6.851468 1.073365 1.824728 0.000000 15 H 1.073364 6.851473 6.945648 7.807582 0.000000 16 H 1.074661 6.128052 6.494980 6.945633 1.824728 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 0.543917 0.169418 -0.527758 2 1 0 0.649293 1.246355 -0.603728 3 1 0 0.209845 -0.198928 -1.492654 4 6 0 -0.543920 -0.169429 0.527761 5 1 0 -0.209846 0.198912 1.492658 6 1 0 -0.649303 -1.246365 0.603728 7 6 0 -1.870167 0.454292 0.169161 8 1 0 -1.890319 1.531034 0.164867 9 6 0 1.870167 -0.454291 -0.169152 10 1 0 1.890331 -1.531032 -0.164865 11 6 0 2.956062 0.219080 0.146640 12 6 0 -2.956060 -0.219071 -0.146649 13 1 0 -2.974819 -1.293550 -0.152918 14 1 0 -3.872665 0.274329 -0.408382 15 1 0 3.872673 -0.274314 0.408361 16 1 0 2.974811 1.293559 0.152918 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982778 1.3639940 1.3467966 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 213.0951991224 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= 9.20D-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=4722208. 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) = -231.692535164 A.U. after 11 cycles NFock= 11 Conv=0.41D-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=4697428. 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= 2.10D+01 2.74D+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= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.11D-05 1.42D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.02D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.75D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.11D-11 1.52D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.69D-12 7.17D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.14D-13 8.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 28 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= 1.81D+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=4697796. 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= 4.38D-02 5.01D-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= 1.54D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 7.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. Isotropic polarizability for W= 0.000000 57.78 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 -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92870 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22783 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462846 0.391660 0.382627 0.234723 -0.049128 -0.043475 2 H 0.391660 0.499209 -0.022558 -0.043475 -0.001042 0.002810 3 H 0.382627 -0.022558 0.501004 -0.049128 0.003368 -0.001042 4 C 0.234723 -0.043475 -0.049128 5.462846 0.382627 0.391660 5 H -0.049128 -0.001042 0.003368 0.382627 0.501005 -0.022558 6 H -0.043475 0.002810 -0.001042 0.391660 -0.022558 0.499209 7 C -0.082153 -0.000101 0.000962 0.273799 -0.045537 -0.049618 8 H -0.000138 0.001402 0.000209 -0.040138 -0.000554 0.002210 9 C 0.273798 -0.049618 -0.045536 -0.082153 0.000962 -0.000101 10 H -0.040138 0.002210 -0.000554 -0.000138 0.000209 0.001402 11 C -0.080129 0.001782 0.000955 0.000757 0.000921 0.000182 12 C 0.000756 0.000182 0.000921 -0.080130 0.000956 0.001782 13 H 0.000056 0.000003 0.000062 -0.001949 0.000058 0.002262 14 H -0.000070 0.000000 -0.000010 0.002628 -0.000059 0.000055 15 H 0.002628 0.000055 -0.000059 -0.000070 -0.000010 0.000000 16 H -0.001949 0.002262 0.000058 0.000056 0.000062 0.000003 7 8 9 10 11 12 1 C -0.082153 -0.000138 0.273798 -0.040138 -0.080129 0.000756 2 H -0.000101 0.001402 -0.049618 0.002210 0.001782 0.000182 3 H 0.000962 0.000209 -0.045536 -0.000554 0.000955 0.000921 4 C 0.273799 -0.040138 -0.082153 -0.000138 0.000757 -0.080130 5 H -0.045537 -0.000554 0.000962 0.000209 0.000921 0.000956 6 H -0.049618 0.002210 -0.000101 0.001402 0.000182 0.001782 7 C 5.268918 0.398249 0.004458 -0.000032 -0.000055 0.544538 8 H 0.398249 0.459279 -0.000032 0.000000 0.000002 -0.040978 9 C 0.004458 -0.000032 5.268918 0.398249 0.544539 -0.000055 10 H -0.000032 0.000000 0.398249 0.459279 -0.040978 0.000002 11 C -0.000055 0.000002 0.544539 -0.040978 5.195599 0.000000 12 C 0.544538 -0.040978 -0.000055 0.000002 0.000000 5.195600 13 H -0.054800 0.002309 -0.000001 0.000000 0.000000 0.399803 14 H -0.051146 -0.002115 0.000001 0.000000 0.000000 0.396011 15 H 0.000001 0.000000 -0.051146 -0.002115 0.396011 0.000000 16 H -0.000001 0.000000 -0.054800 0.002309 0.399803 0.000000 13 14 15 16 1 C 0.000056 -0.000070 0.002628 -0.001949 2 H 0.000003 0.000000 0.000055 0.002262 3 H 0.000062 -0.000010 -0.000059 0.000058 4 C -0.001949 0.002628 -0.000070 0.000056 5 H 0.000058 -0.000059 -0.000010 0.000062 6 H 0.002262 0.000055 0.000000 0.000003 7 C -0.054800 -0.051146 0.000001 -0.000001 8 H 0.002309 -0.002115 0.000000 0.000000 9 C -0.000001 0.000001 -0.051146 -0.054800 10 H 0.000000 0.000000 -0.002115 0.002309 11 C 0.000000 0.000000 0.396011 0.399803 12 C 0.399803 0.396011 0.000000 0.000000 13 H 0.469523 -0.021665 0.000000 0.000000 14 H -0.021665 0.466157 0.000000 0.000000 15 H 0.000000 0.000000 0.466157 -0.021665 16 H 0.000000 0.000000 -0.021665 0.469523 Mulliken charges: 1 1 C -0.451916 2 H 0.215218 3 H 0.228722 4 C -0.451915 5 H 0.228722 6 H 0.215218 7 C -0.207483 8 H 0.220295 9 C -0.207483 10 H 0.220296 11 C -0.419390 12 C -0.419389 13 H 0.204340 14 H 0.210213 15 H 0.210213 16 H 0.204340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007975 4 C -0.007975 7 C 0.012812 9 C 0.012813 11 C -0.004837 12 C -0.004837 APT charges: 1 1 C 0.081228 2 H -0.020724 3 H -0.018745 4 C 0.081228 5 H -0.018745 6 H -0.020724 7 C 0.024173 8 H 0.011310 9 C 0.024174 10 H 0.011310 11 C -0.143461 12 C -0.143461 13 H 0.036945 14 H 0.029273 15 H 0.029273 16 H 0.036945 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041759 4 C 0.041758 7 C 0.035484 9 C 0.035484 11 C -0.077243 12 C -0.077242 Electronic spatial extent (au): = 910.1978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9008 YY= -36.1926 ZZ= -42.0936 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= -0.0001 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0608 YYYY= -93.2270 ZZZZ= -87.8647 XXXY= -3.8762 XXXZ= 36.2290 YYYX= 1.7138 YYYZ= 0.1117 ZZZX= 1.0237 ZZZY= 1.3293 XXYY= -183.1787 XXZZ= -217.8674 YYZZ= -33.4110 XXYZ= -1.2676 YYXZ= 0.6122 ZZXY= 0.2016 N-N= 2.130951991224D+02 E-N=-9.643653454942D+02 KE= 2.312827024702D+02 Exact polarizability: 85.793 10.686 54.912 11.174 2.513 32.648 Approx polarizability: 61.360 9.981 50.815 9.485 3.053 29.393 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.0660 -1.0449 -0.0010 -0.0006 -0.0005 7.2438 Low frequencies --- 71.6268 85.6761 116.4334 Diagonal vibrational polarizability: 1.3837902 0.6879702 4.7891113 Diagonal vibrational hyperpolarizability: 0.0009909 -0.0000025 -0.0011363 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 -- 71.6268 85.6761 116.4332 Red. masses -- 2.6573 2.7310 2.4552 Frc consts -- 0.0080 0.0118 0.0196 IR Inten -- 0.0092 0.0636 0.0000 Raman Activ -- 0.0000 0.0000 12.3529 Depolar (P) -- 0.7379 0.7474 0.7423 Depolar (U) -- 0.8492 0.8554 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.12 0.00 0.18 0.07 0.06 0.09 0.10 2 1 -0.06 -0.03 0.09 0.11 0.18 0.16 0.07 0.10 0.28 3 1 -0.04 -0.05 0.13 -0.06 0.30 0.04 0.18 0.25 -0.01 4 6 -0.04 -0.03 0.12 0.00 0.18 0.07 -0.06 -0.09 -0.10 5 1 -0.04 -0.05 0.13 -0.06 0.30 0.04 -0.18 -0.25 0.01 6 1 -0.06 -0.03 0.09 0.11 0.18 0.16 -0.07 -0.10 -0.28 7 6 -0.02 0.00 0.10 -0.06 0.00 -0.04 -0.03 -0.04 -0.12 8 1 -0.06 0.00 0.33 -0.20 -0.01 -0.13 0.06 -0.04 -0.29 9 6 -0.02 0.00 0.10 -0.06 0.00 -0.04 0.03 0.04 0.12 10 1 -0.06 0.00 0.33 -0.20 -0.01 -0.13 -0.06 0.04 0.29 11 6 0.05 0.03 -0.21 0.05 -0.18 -0.03 0.13 -0.02 -0.10 12 6 0.05 0.03 -0.21 0.05 -0.18 -0.03 -0.13 0.02 0.10 13 1 0.10 0.03 -0.45 0.20 -0.18 0.06 -0.24 0.02 0.27 14 1 0.07 0.05 -0.24 -0.01 -0.33 -0.12 -0.11 0.07 0.11 15 1 0.07 0.05 -0.24 -0.01 -0.33 -0.12 0.11 -0.07 -0.11 16 1 0.10 0.03 -0.45 0.20 -0.18 0.06 0.24 -0.02 -0.27 4 5 6 A A A Frequencies -- 248.9433 376.4670 444.7384 Red. masses -- 1.7809 2.5300 1.9619 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4338 0.0000 0.0000 Raman Activ -- 0.0000 11.2718 6.8872 Depolar (P) -- 0.6968 0.4791 0.5543 Depolar (U) -- 0.8213 0.6478 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.14 0.06 -0.08 0.00 0.07 -0.03 0.08 2 1 -0.04 -0.03 0.20 0.04 -0.09 -0.17 0.23 -0.04 0.24 3 1 -0.10 0.05 0.13 0.10 -0.22 0.04 0.09 0.18 -0.01 4 6 -0.03 -0.04 0.14 -0.06 0.08 0.00 -0.07 0.03 -0.08 5 1 -0.10 0.05 0.13 -0.10 0.22 -0.04 -0.09 -0.18 0.01 6 1 -0.04 -0.03 0.20 -0.04 0.09 0.17 -0.23 0.04 -0.24 7 6 0.04 -0.02 -0.10 -0.17 0.00 0.04 -0.03 0.15 -0.02 8 1 0.17 -0.01 -0.41 -0.29 0.00 0.28 -0.14 0.14 0.10 9 6 0.04 -0.02 -0.10 0.17 0.00 -0.04 0.03 -0.15 0.02 10 1 0.17 -0.01 -0.41 0.29 0.00 -0.28 0.14 -0.14 -0.10 11 6 -0.01 0.04 -0.03 0.16 0.00 0.02 -0.07 0.05 -0.04 12 6 -0.01 0.04 -0.03 -0.16 0.00 -0.02 0.07 -0.05 0.04 13 1 -0.16 0.04 0.27 -0.12 0.00 -0.28 0.37 -0.06 -0.02 14 1 0.09 0.10 -0.27 -0.21 0.02 0.17 -0.09 -0.29 0.15 15 1 0.09 0.10 -0.27 0.21 -0.02 -0.17 0.09 0.29 -0.15 16 1 -0.16 0.04 0.27 0.12 0.00 0.28 -0.37 0.05 0.02 7 8 9 A A A Frequencies -- 505.4744 682.2446 744.7794 Red. masses -- 1.9487 1.5752 1.4536 Frc consts -- 0.2933 0.4320 0.4750 IR Inten -- 2.7359 0.0000 32.9330 Raman Activ -- 0.0000 23.8402 0.0000 Depolar (P) -- 0.5983 0.5529 0.4622 Depolar (U) -- 0.7486 0.7121 0.6322 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.01 -0.03 -0.02 0.06 0.03 0.03 -0.05 2 1 0.29 0.06 0.20 -0.10 -0.02 -0.10 0.07 0.01 -0.21 3 1 0.05 0.28 -0.06 0.09 -0.18 0.08 0.16 -0.14 -0.03 4 6 0.10 0.06 0.01 0.03 0.02 -0.06 0.03 0.03 -0.05 5 1 0.05 0.28 -0.06 -0.09 0.18 -0.08 0.16 -0.14 -0.03 6 1 0.29 0.06 0.20 0.10 0.02 0.10 0.07 0.01 -0.21 7 6 0.00 -0.13 0.00 0.09 -0.04 -0.10 -0.04 -0.02 0.12 8 1 -0.02 -0.13 0.10 0.03 -0.04 0.21 0.01 -0.01 -0.18 9 6 0.00 -0.13 0.00 -0.09 0.04 0.10 -0.04 -0.02 0.12 10 1 -0.02 -0.13 0.10 -0.03 0.04 -0.21 0.01 -0.01 -0.18 11 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 -0.01 -0.01 -0.02 12 6 -0.10 0.03 -0.02 0.03 0.01 0.03 -0.01 -0.01 -0.02 13 1 -0.32 0.03 -0.18 0.05 0.01 -0.31 -0.15 -0.01 0.27 14 1 -0.02 0.26 0.10 -0.07 0.08 0.50 0.14 0.04 -0.48 15 1 -0.02 0.26 0.10 0.07 -0.08 -0.50 0.14 0.04 -0.48 16 1 -0.32 0.03 -0.18 -0.05 -0.01 0.31 -0.15 -0.01 0.27 10 11 12 A A A Frequencies -- 854.3962 975.5646 1027.9166 Red. masses -- 1.2446 2.9019 1.7787 Frc consts -- 0.5353 1.6272 1.1073 IR Inten -- 5.0253 0.3733 0.0000 Raman Activ -- 0.0000 0.0000 9.7839 Depolar (P) -- 0.1899 0.7028 0.2249 Depolar (U) -- 0.3192 0.8255 0.3673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 -0.06 0.11 -0.08 2 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 -0.22 0.12 -0.16 3 1 0.15 0.38 -0.28 0.25 -0.06 0.02 -0.08 -0.04 -0.02 4 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 0.06 -0.11 0.08 5 1 0.15 0.38 -0.28 0.25 -0.06 0.02 0.08 0.04 0.02 6 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 0.22 -0.12 0.16 7 6 0.00 0.01 0.04 -0.10 0.11 -0.03 -0.03 0.05 -0.05 8 1 0.08 0.01 0.00 -0.04 0.12 -0.01 0.18 0.05 0.03 9 6 0.00 0.01 0.04 -0.10 0.11 -0.03 0.03 -0.05 0.05 10 1 0.08 0.01 0.00 -0.04 0.12 -0.01 -0.18 -0.05 -0.03 11 6 0.02 0.01 0.00 -0.11 0.02 -0.03 0.06 -0.04 0.03 12 6 0.02 0.01 0.00 -0.11 0.02 -0.03 -0.06 0.04 -0.03 13 1 0.09 0.01 0.07 0.25 0.01 0.05 0.34 0.03 0.05 14 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 -0.30 -0.34 0.10 15 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 0.30 0.34 -0.10 16 1 0.09 0.01 0.07 0.25 0.01 0.05 -0.34 -0.03 -0.05 13 14 15 A A A Frequencies -- 1049.9755 1094.9893 1112.1205 Red. masses -- 2.8599 1.6633 1.2408 Frc consts -- 1.8576 1.1750 0.9042 IR Inten -- 0.0000 0.0000 152.9904 Raman Activ -- 14.4142 9.4598 0.0000 Depolar (P) -- 0.5896 0.2226 0.4917 Depolar (U) -- 0.7418 0.3641 0.6593 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.08 -0.09 -0.01 0.01 0.16 0.00 0.00 0.00 2 1 0.16 0.07 -0.31 -0.21 0.01 -0.13 -0.02 0.00 0.00 3 1 0.42 -0.19 -0.05 0.12 -0.26 0.21 0.00 -0.01 0.01 4 6 -0.25 -0.08 0.09 0.01 -0.01 -0.16 0.00 0.00 0.00 5 1 -0.42 0.19 0.05 -0.12 0.26 -0.21 0.00 -0.01 0.01 6 1 -0.16 -0.07 0.31 0.21 -0.01 0.13 -0.02 0.00 0.00 7 6 0.04 -0.04 0.02 -0.01 -0.01 0.04 0.00 0.00 -0.01 8 1 0.21 -0.05 0.11 0.16 -0.01 0.08 0.05 0.00 -0.22 9 6 -0.04 0.04 -0.02 0.01 0.01 -0.04 0.00 0.00 -0.01 10 1 -0.21 0.05 -0.11 -0.16 0.01 -0.08 0.05 0.00 -0.22 11 6 -0.05 -0.02 -0.02 0.02 -0.03 -0.05 -0.03 0.00 0.10 12 6 0.05 0.02 0.02 -0.02 0.03 0.05 -0.03 0.00 0.10 13 1 0.11 0.02 0.02 0.20 0.02 -0.05 0.15 0.00 -0.56 14 1 0.06 0.00 -0.01 0.04 -0.12 -0.43 0.10 0.01 -0.31 15 1 -0.06 0.00 0.01 -0.04 0.12 0.43 0.10 0.01 -0.31 16 1 -0.11 -0.02 -0.02 -0.20 -0.02 0.05 0.15 0.00 -0.56 16 17 18 A A A Frequencies -- 1113.6834 1160.2076 1175.0225 Red. masses -- 1.2587 1.1754 1.3865 Frc consts -- 0.9198 0.9322 1.1279 IR Inten -- 0.0000 1.9394 0.0000 Raman Activ -- 4.5722 0.0000 18.1933 Depolar (P) -- 0.5603 0.5101 0.6278 Depolar (U) -- 0.7182 0.6755 0.7713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.02 0.01 -0.01 0.01 0.00 0.05 2 1 0.07 0.00 0.02 0.16 -0.01 -0.06 -0.02 -0.01 -0.05 3 1 -0.04 0.09 -0.07 -0.19 0.05 0.04 0.02 -0.06 0.07 4 6 0.00 0.00 0.05 -0.02 0.01 -0.01 -0.01 0.00 -0.05 5 1 0.04 -0.09 0.07 -0.19 0.05 0.04 -0.02 0.06 -0.07 6 1 -0.07 0.00 -0.02 0.16 -0.01 -0.06 0.02 0.01 0.05 7 6 0.00 0.01 -0.02 0.03 -0.03 -0.05 -0.03 -0.01 0.10 8 1 0.02 0.01 -0.28 0.07 -0.03 0.48 0.20 -0.01 -0.54 9 6 0.00 -0.01 0.02 0.03 -0.03 -0.05 0.03 0.01 -0.10 10 1 -0.02 -0.01 0.28 0.07 -0.03 0.48 -0.20 0.01 0.54 11 6 0.03 0.01 -0.09 -0.03 0.03 0.04 -0.02 0.00 0.05 12 6 -0.03 -0.01 0.09 -0.03 0.03 0.04 0.02 0.00 -0.05 13 1 0.12 -0.01 -0.58 0.15 0.02 0.15 0.05 0.00 -0.08 14 1 0.07 0.03 -0.18 0.00 -0.13 -0.35 -0.10 -0.01 0.34 15 1 -0.07 -0.03 0.18 0.00 -0.13 -0.35 0.10 0.01 -0.34 16 1 -0.12 0.01 0.58 0.15 0.02 0.15 -0.05 0.00 0.08 19 20 21 A A A Frequencies -- 1177.2418 1305.5575 1377.3996 Red. masses -- 1.2544 1.9287 1.3247 Frc consts -- 1.0242 1.9369 1.4808 IR Inten -- 9.6481 0.0000 1.8054 Raman Activ -- 0.0000 4.8400 0.0000 Depolar (P) -- 0.6426 0.7367 0.4862 Depolar (U) -- 0.7824 0.8484 0.6543 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 0.14 0.02 -0.02 0.06 0.03 2 1 -0.24 0.01 0.10 -0.16 0.13 -0.27 -0.40 0.09 -0.02 3 1 0.16 -0.02 -0.03 -0.02 -0.16 0.13 0.48 -0.12 -0.08 4 6 0.03 -0.02 0.01 0.01 -0.14 -0.02 -0.02 0.06 0.03 5 1 0.16 -0.02 -0.03 0.02 0.16 -0.13 0.48 -0.12 -0.08 6 1 -0.24 0.01 0.09 0.16 -0.13 0.27 -0.40 0.09 -0.02 7 6 -0.01 0.05 -0.06 -0.06 0.11 -0.02 0.05 -0.06 -0.02 8 1 -0.38 0.04 0.25 -0.30 0.11 -0.08 0.08 -0.06 0.08 9 6 -0.01 0.05 -0.06 0.06 -0.11 0.02 0.05 -0.06 -0.02 10 1 -0.38 0.04 0.25 0.30 -0.11 0.08 0.08 -0.06 0.08 11 6 0.02 -0.05 0.03 -0.06 0.05 -0.02 -0.04 0.02 -0.01 12 6 0.02 -0.05 0.03 0.06 -0.05 0.02 -0.04 0.02 -0.01 13 1 -0.28 -0.03 0.01 -0.27 -0.04 -0.07 0.10 0.01 0.01 14 1 0.20 0.20 -0.15 0.21 0.26 0.05 -0.13 -0.15 -0.02 15 1 0.20 0.20 -0.15 -0.21 -0.26 -0.05 -0.13 -0.15 -0.02 16 1 -0.28 -0.03 0.01 0.27 0.04 0.07 0.10 0.01 0.01 22 23 24 A A A Frequencies -- 1429.6157 1443.3424 1469.5547 Red. masses -- 1.2821 1.1094 1.2539 Frc consts -- 1.5438 1.3617 1.5954 IR Inten -- 0.3769 0.0000 1.1970 Raman Activ -- 0.0000 75.1214 0.0000 Depolar (P) -- 0.5778 0.5871 0.2547 Depolar (U) -- 0.7324 0.7398 0.4060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.05 0.02 0.02 0.03 0.02 0.01 -0.01 2 1 0.47 -0.07 -0.14 0.37 -0.02 -0.17 -0.17 0.04 0.02 3 1 0.42 -0.03 -0.12 -0.43 -0.01 0.20 -0.09 0.02 0.03 4 6 -0.08 -0.01 0.05 -0.02 -0.02 -0.03 0.02 0.01 -0.01 5 1 0.42 -0.03 -0.12 0.43 0.01 -0.20 -0.09 0.02 0.03 6 1 0.47 -0.07 -0.14 -0.37 0.02 0.17 -0.17 0.04 0.02 7 6 -0.02 0.04 -0.04 0.02 0.01 -0.01 0.00 0.06 0.01 8 1 0.14 0.04 0.07 0.26 0.02 0.10 0.56 0.08 0.15 9 6 -0.02 0.04 -0.04 -0.02 -0.01 0.01 0.00 0.06 0.01 10 1 0.14 0.04 0.07 -0.26 -0.02 -0.10 0.56 0.08 0.15 11 6 0.01 -0.03 0.01 0.03 0.03 0.01 -0.03 -0.08 -0.01 12 6 0.01 -0.03 0.01 -0.03 -0.03 -0.01 -0.03 -0.08 -0.01 13 1 -0.07 -0.02 -0.05 -0.14 -0.04 -0.04 -0.30 -0.08 -0.08 14 1 0.05 0.08 0.05 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 15 1 0.05 0.08 0.05 0.05 0.06 0.01 -0.01 -0.03 -0.01 16 1 -0.07 -0.02 -0.05 0.14 0.04 0.04 -0.30 -0.08 -0.08 25 26 27 A A A Frequencies -- 1471.1403 1497.4302 1613.7774 Red. masses -- 1.2667 1.3058 1.1759 Frc consts -- 1.6152 1.7251 1.8042 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.4099 9.9807 42.5052 Depolar (P) -- 0.2656 0.5644 0.4638 Depolar (U) -- 0.4197 0.7216 0.6337 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 0.11 -0.03 -0.02 -0.02 -0.01 0.01 2 1 0.18 0.01 -0.11 -0.48 0.04 0.23 0.06 -0.02 -0.14 3 1 -0.24 -0.01 0.12 -0.41 -0.01 0.16 -0.05 0.14 -0.04 4 6 -0.02 -0.03 -0.02 -0.11 0.03 0.02 0.02 0.01 -0.01 5 1 0.24 0.01 -0.12 0.41 0.01 -0.16 0.05 -0.14 0.04 6 1 -0.18 -0.01 0.11 0.48 -0.04 -0.23 -0.06 0.02 0.14 7 6 0.02 -0.07 0.00 -0.01 0.00 -0.02 -0.08 -0.02 -0.02 8 1 -0.52 -0.08 -0.14 0.04 0.00 0.00 0.18 -0.02 0.06 9 6 -0.02 0.07 0.00 0.01 0.00 0.02 0.08 0.02 0.02 10 1 0.52 0.08 0.14 -0.04 0.00 0.00 -0.18 0.02 -0.06 11 6 -0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 12 6 0.01 0.07 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 13 1 0.26 0.07 0.07 0.05 0.00 -0.02 0.40 -0.01 0.12 14 1 -0.03 -0.03 -0.01 0.03 0.06 0.03 0.22 0.42 0.07 15 1 0.03 0.03 0.01 -0.03 -0.06 -0.03 -0.22 -0.42 -0.07 16 1 -0.26 -0.07 -0.07 -0.05 0.00 0.02 -0.40 0.01 -0.12 28 29 30 A A A Frequencies -- 1617.2201 1647.0043 1656.1192 Red. masses -- 1.1808 1.0890 1.0989 Frc consts -- 1.8195 1.7405 1.7758 IR Inten -- 2.6970 0.0000 12.6637 Raman Activ -- 0.0000 22.3105 0.0000 Depolar (P) -- 0.4683 0.7447 0.6548 Depolar (U) -- 0.6379 0.8537 0.7914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.03 0.03 -0.04 0.02 -0.04 0.05 2 1 0.08 -0.02 -0.09 0.21 0.03 0.44 -0.17 -0.04 -0.46 3 1 -0.03 0.10 -0.04 0.02 -0.46 0.15 -0.01 0.47 -0.15 4 6 -0.02 -0.01 0.01 0.03 -0.03 0.04 0.02 -0.04 0.05 5 1 -0.03 0.10 -0.04 -0.02 0.46 -0.15 -0.01 0.47 -0.15 6 1 0.08 -0.02 -0.09 -0.21 -0.03 -0.44 -0.17 -0.04 -0.46 7 6 0.08 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.20 0.02 -0.06 0.04 0.00 0.00 0.02 0.00 -0.01 9 6 0.08 0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 10 1 -0.20 0.02 -0.06 -0.04 0.00 0.00 0.02 0.00 -0.01 11 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.41 0.02 -0.12 0.10 -0.01 0.02 0.07 0.00 0.01 14 1 -0.22 -0.43 -0.06 0.05 0.10 0.02 0.03 0.07 0.01 15 1 -0.22 -0.43 -0.06 -0.05 -0.10 -0.02 0.03 0.07 0.01 16 1 -0.41 0.02 -0.12 -0.10 0.01 -0.02 0.07 0.00 0.01 31 32 33 A A A Frequencies -- 1855.4964 1858.0088 3199.1928 Red. masses -- 3.9995 4.0469 1.0573 Frc consts -- 8.1128 8.2314 6.3756 IR Inten -- 0.0000 16.8755 0.0000 Raman Activ -- 55.9681 0.0001 141.4067 Depolar (P) -- 0.1643 0.1635 0.1430 Depolar (U) -- 0.2823 0.2811 0.2502 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.02 -0.04 2 1 -0.10 0.01 -0.02 0.12 -0.02 0.00 -0.04 -0.42 0.01 3 1 0.11 -0.04 -0.01 -0.08 0.04 -0.01 0.18 0.20 0.49 4 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.01 -0.02 0.04 5 1 -0.11 0.04 0.01 -0.08 0.04 -0.01 -0.18 -0.20 -0.49 6 1 0.10 -0.01 0.02 0.12 -0.02 0.00 0.04 0.42 -0.01 7 6 0.24 0.10 0.07 0.24 0.10 0.07 0.00 0.00 0.00 8 1 -0.24 0.13 -0.07 -0.25 0.13 -0.07 0.00 0.01 0.00 9 6 -0.24 -0.10 -0.07 0.24 0.10 0.07 0.00 0.00 0.00 10 1 0.24 -0.13 0.07 -0.25 0.13 -0.07 0.00 -0.01 0.00 11 6 0.21 0.12 0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 12 6 -0.21 -0.12 -0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 13 1 0.32 -0.17 0.09 0.32 -0.17 0.09 0.00 -0.01 0.00 14 1 -0.02 0.34 -0.01 -0.02 0.34 -0.01 0.00 0.00 0.00 15 1 0.02 -0.34 0.01 -0.02 0.33 -0.01 0.00 0.00 0.00 16 1 -0.32 0.17 -0.09 0.32 -0.17 0.09 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3206.4611 3229.3746 3253.5889 Red. masses -- 1.0579 1.1027 1.1048 Frc consts -- 6.4086 6.7757 6.8907 IR Inten -- 48.1565 0.0000 24.0018 Raman Activ -- 0.0000 111.5797 0.0000 Depolar (P) -- 0.1969 0.7454 0.6441 Depolar (U) -- 0.3290 0.8542 0.7836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 0.06 0.03 -0.02 -0.06 -0.03 2 1 -0.05 -0.46 0.02 -0.05 -0.56 0.04 0.05 0.51 -0.04 3 1 0.16 0.19 0.47 -0.13 -0.14 -0.37 0.14 0.15 0.40 4 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.03 -0.02 -0.06 -0.03 5 1 0.17 0.19 0.47 0.13 0.14 0.37 0.14 0.15 0.40 6 1 -0.05 -0.46 0.02 0.05 0.56 -0.04 0.05 0.51 -0.04 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 3302.9186 3304.1759 3315.8253 Red. masses -- 1.0706 1.0695 1.0846 Frc consts -- 6.8814 6.8793 7.0257 IR Inten -- 0.0002 41.5510 11.0962 Raman Activ -- 48.7440 0.0003 22.0860 Depolar (P) -- 0.6416 0.5932 0.1522 Depolar (U) -- 0.7817 0.7447 0.2642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 -0.05 0.00 0.01 0.11 -0.01 0.01 0.05 0.00 3 1 -0.01 -0.01 -0.03 0.02 0.02 0.06 0.01 0.01 0.03 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.01 0.01 0.03 0.02 0.02 0.06 0.02 0.02 0.05 6 1 0.00 0.05 0.00 0.01 0.11 -0.01 0.01 0.05 0.00 7 6 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.01 -0.05 0.00 8 1 -0.01 0.54 0.00 -0.01 0.50 0.00 -0.01 0.56 0.00 9 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 10 1 0.01 -0.54 0.00 -0.01 0.50 0.00 -0.01 0.30 0.00 11 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.02 0.02 0.00 12 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 0.03 0.04 0.01 13 1 0.00 0.29 0.00 0.00 0.31 0.00 -0.01 -0.59 0.00 14 1 0.29 -0.17 0.08 0.31 -0.17 0.09 -0.29 0.16 -0.08 15 1 -0.29 0.16 -0.08 0.31 -0.17 0.09 -0.14 0.08 -0.04 16 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 -0.30 0.00 40 41 42 A A A Frequencies -- 3315.8326 3385.4737 3385.5239 Red. masses -- 1.0835 1.1139 1.1139 Frc consts -- 7.0188 7.5220 7.5222 IR Inten -- 1.0593 0.0891 45.1944 Raman Activ -- 231.3517 153.5418 0.3029 Depolar (P) -- 0.1522 0.5926 0.5923 Depolar (U) -- 0.2643 0.7442 0.7440 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 -0.03 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 1 -0.02 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.28 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 9 6 0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.01 -0.54 0.00 0.00 0.11 0.00 0.00 -0.13 0.00 11 6 -0.03 -0.04 -0.01 0.04 -0.05 0.01 -0.04 0.06 -0.01 12 6 0.02 0.02 0.01 -0.04 0.06 -0.01 -0.04 0.05 -0.01 13 1 0.00 -0.32 0.00 -0.02 -0.44 0.00 -0.01 -0.41 0.00 14 1 -0.16 0.09 -0.05 0.49 -0.26 0.14 0.45 -0.23 0.13 15 1 0.30 -0.17 0.08 -0.45 0.24 -0.13 0.49 -0.26 0.14 16 1 0.01 0.60 0.00 0.01 0.41 0.00 -0.02 -0.45 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 113.518031323.129851340.02510 X 0.99998 0.00414 0.00570 Y -0.00387 0.99886 -0.04764 Z -0.00589 0.04762 0.99885 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76300 0.06546 0.06464 Rotational constants (GHZ): 15.89828 1.36399 1.34680 Zero-point vibrational energy 401691.3 (Joules/Mol) 96.00652 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.05 123.27 167.52 358.17 541.65 (Kelvin) 639.88 727.26 981.60 1071.57 1229.28 1403.62 1478.94 1510.68 1575.44 1600.09 1602.34 1669.28 1690.59 1693.79 1878.40 1981.77 2056.90 2076.65 2114.36 2116.64 2154.47 2321.86 2326.82 2369.67 2382.78 2669.64 2673.26 4602.92 4613.38 4646.34 4681.18 4752.16 4753.97 4770.73 4770.74 4870.94 4871.01 Zero-point correction= 0.152996 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121626 Sum of electronic and zero-point Energies= -231.539539 Sum of electronic and thermal Energies= -231.532566 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570909 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.386 82.686 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.605 17.424 16.756 Vibration 1 0.598 1.968 4.108 Vibration 2 0.601 1.959 3.756 Vibration 3 0.608 1.936 3.159 Vibration 4 0.662 1.765 1.738 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.113737D-55 -55.944098 -128.816047 Total V=0 0.268586D+15 14.429083 33.224191 Vib (Bot) 0.242308D-68 -68.615632 -157.993332 Vib (Bot) 1 0.287877D+01 0.459207 1.057362 Vib (Bot) 2 0.240156D+01 0.380494 0.876119 Vib (Bot) 3 0.175658D+01 0.244667 0.563367 Vib (Bot) 4 0.784393D+00 -0.105466 -0.242846 Vib (Bot) 5 0.481452D+00 -0.317447 -0.730948 Vib (Bot) 6 0.387233D+00 -0.412028 -0.948729 Vib (Bot) 7 0.323563D+00 -0.490041 -1.128361 Vib (V=0) 0.572201D+02 1.757549 4.046906 Vib (V=0) 1 0.342187D+01 0.534263 1.230186 Vib (V=0) 2 0.295306D+01 0.470272 1.082841 Vib (V=0) 3 0.232635D+01 0.366676 0.844302 Vib (V=0) 4 0.143020D+01 0.155397 0.357814 Vib (V=0) 5 0.119412D+01 0.077046 0.177406 Vib (V=0) 6 0.113242D+01 0.054006 0.124353 Vib (V=0) 7 0.109556D+01 0.039637 0.091267 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160597D+06 5.205737 11.986651 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094808 -0.000082011 0.000060653 2 1 -0.000002651 -0.000000672 -0.000006343 3 1 -0.000022426 0.000019881 -0.000043726 4 6 0.000093899 0.000083093 -0.000059080 5 1 0.000022925 -0.000019987 0.000043861 6 1 0.000002658 0.000000350 0.000006203 7 6 -0.000036353 -0.000046213 -0.000091716 8 1 0.000005818 -0.000006872 0.000004271 9 6 0.000039197 0.000046849 0.000088934 10 1 -0.000006082 0.000006242 -0.000003698 11 6 0.000000178 -0.000032459 -0.000084384 12 6 -0.000002860 0.000031898 0.000085572 13 1 0.000010116 0.000008012 -0.000036921 14 1 -0.000011229 -0.000005753 -0.000011503 15 1 0.000011491 0.000005560 0.000011746 16 1 -0.000009874 -0.000007918 0.000036132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094808 RMS 0.000042858 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 --- 0.00050 0.00077 0.00124 0.00452 0.01330 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04132 Eigenvalues --- 0.05655 0.06000 0.07433 0.07455 0.07903 Eigenvalues --- 0.09021 0.09844 0.10807 0.11186 0.13839 Eigenvalues --- 0.16249 0.16813 0.18342 0.20644 0.21200 Eigenvalues --- 0.24759 0.26923 0.28981 0.35450 0.47918 Eigenvalues --- 0.55983 0.63131 0.64851 0.75767 0.81858 Eigenvalues --- 0.89485 0.90980 0.94009 1.05877 1.07859 Eigenvalues --- 1.70219 1.70240 Angle between quadratic step and forces= 66.38 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000001 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.02785 -0.00009 0.00000 -0.00003 -0.00003 1.02783 Y1 0.32015 -0.00008 0.00000 -0.00004 -0.00004 0.32012 Z1 -0.99732 0.00006 0.00000 0.00031 0.00031 -0.99701 X2 1.22699 0.00000 0.00000 0.00008 0.00008 1.22706 Y2 2.35527 0.00000 0.00000 -0.00001 -0.00001 2.35526 Z2 -1.14088 -0.00001 0.00000 0.00045 0.00044 -1.14044 X3 0.39655 -0.00002 0.00000 0.00028 0.00028 0.39683 Y3 -0.37592 0.00002 0.00000 0.00053 0.00053 -0.37539 Z3 -2.82071 -0.00004 0.00000 -0.00013 -0.00013 -2.82084 X4 -1.02786 0.00009 0.00000 0.00003 0.00003 -1.02783 Y4 -0.32017 0.00008 0.00000 0.00006 0.00006 -0.32012 Z4 0.99732 -0.00006 0.00000 -0.00032 -0.00032 0.99700 X5 -0.39655 0.00002 0.00000 -0.00028 -0.00028 -0.39683 Y5 0.37589 -0.00002 0.00000 -0.00050 -0.00050 0.37539 Z5 2.82071 0.00004 0.00000 0.00012 0.00012 2.82084 X6 -1.22700 0.00000 0.00000 -0.00006 -0.00006 -1.22706 Y6 -2.35529 0.00000 0.00000 0.00003 0.00003 -2.35526 Z6 1.14088 0.00001 0.00000 -0.00045 -0.00045 1.14043 X7 -3.53410 -0.00004 0.00000 -0.00010 -0.00010 -3.53421 Y7 0.85849 -0.00005 0.00000 -0.00011 -0.00011 0.85838 Z7 0.31967 -0.00009 0.00000 -0.00060 -0.00059 0.31907 X8 -3.57219 0.00001 0.00000 0.00002 0.00001 -3.57217 Y8 2.89323 -0.00001 0.00000 -0.00011 -0.00011 2.89312 Z8 0.31155 0.00000 0.00000 -0.00068 -0.00067 0.31088 X9 3.53410 0.00004 0.00000 0.00010 0.00010 3.53421 Y9 -0.85849 0.00005 0.00000 0.00010 0.00011 -0.85838 Z9 -0.31965 0.00009 0.00000 0.00058 0.00057 -0.31908 X10 3.57221 -0.00001 0.00000 -0.00004 -0.00004 3.57217 Y10 -2.89323 0.00001 0.00000 0.00011 0.00011 -2.89312 Z10 -0.31155 0.00000 0.00000 0.00067 0.00067 -0.31088 X11 5.58615 0.00000 0.00000 0.00042 0.00042 5.58657 Y11 0.41400 -0.00003 0.00000 -0.00004 -0.00004 0.41396 Z11 0.27711 -0.00008 0.00000 -0.00043 -0.00044 0.27667 X12 -5.58614 0.00000 0.00000 -0.00043 -0.00043 -5.58657 Y12 -0.41398 0.00003 0.00000 0.00002 0.00002 -0.41396 Z12 -0.27713 0.00009 0.00000 0.00045 0.00045 -0.27667 X13 -5.62159 0.00001 0.00000 -0.00029 -0.00029 -5.62189 Y13 -2.44446 0.00001 0.00000 0.00004 0.00003 -2.44442 Z13 -0.28897 -0.00004 0.00000 -0.00022 -0.00022 -0.28919 X14 -7.31828 -0.00001 0.00000 -0.00052 -0.00052 -7.31880 Y14 0.51841 -0.00001 0.00000 -0.00003 -0.00004 0.51837 Z14 -0.77173 -0.00001 0.00000 0.00059 0.00060 -0.77113 X15 7.31829 0.00001 0.00000 0.00051 0.00051 7.31880 Y15 -0.51838 0.00001 0.00000 0.00000 0.00001 -0.51837 Z15 0.77169 0.00001 0.00000 -0.00055 -0.00056 0.77113 X16 5.62158 -0.00001 0.00000 0.00031 0.00031 5.62189 Y16 2.44447 -0.00001 0.00000 -0.00006 -0.00005 2.44442 Z16 0.28897 0.00004 0.00000 0.00022 0.00021 0.28919 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-1.360700D-07 Optimization completed. -- Stationary point found. 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-0.00001149,-0.00000556,-0.00001175,0.00000987,0.00000792,-0.00003613| ||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 14:36:42 2015.