Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5800. 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 11-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\CR\CR_gauge_part4. chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq hf/3-21g 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=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 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; -------------- CR_gauge_part4 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.27603 -0.9696 -0.13303 H 3.00774 -1.48605 0.45872 H 2.04392 -1.40166 -1.08902 C 1.69684 0.1353 0.28746 H 1.9552 0.53901 1.2522 C 0.65969 0.91651 -0.48193 H 1.01032 1.93641 -0.61529 H 0.51576 0.4831 -1.46463 C -0.70288 0.95817 0.26233 H -0.53647 1.32615 1.27172 H -1.36286 1.65935 -0.23629 C -1.35244 -0.40218 0.31703 H -0.77256 -1.17422 0.78977 C -2.53783 -0.68356 -0.18127 H -2.95466 -1.67122 -0.12525 H -3.14283 0.06123 -0.66548 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 2.276028 -0.969596 -0.133035 2 1 0 3.007738 -1.486049 0.458724 3 1 0 2.043924 -1.401660 -1.089022 4 6 0 1.696837 0.135297 0.287464 5 1 0 1.955198 0.539011 1.252205 6 6 0 0.659690 0.916514 -0.481931 7 1 0 1.010322 1.936415 -0.615288 8 1 0 0.515758 0.483097 -1.464630 9 6 0 -0.702876 0.958171 0.262333 10 1 0 -0.536471 1.326148 1.271716 11 1 0 -1.362860 1.659353 -0.236293 12 6 0 -1.352444 -0.402183 0.317031 13 1 0 -0.772564 -1.174215 0.789770 14 6 0 -2.537829 -0.683557 -0.181271 15 1 0 -2.954658 -1.671221 -0.125247 16 1 0 -3.142830 0.061234 -0.665483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073453 0.000000 3 H 1.074460 1.825261 0.000000 4 C 1.316461 2.092022 2.092229 0.000000 5 H 2.073093 2.416262 3.042273 1.077247 0.000000 6 C 2.508324 3.488620 2.767417 1.509286 2.197289 7 H 3.206163 4.105659 3.526401 2.128448 2.516557 8 H 2.642350 3.713057 2.455338 2.141436 3.075111 9 C 3.570220 4.447633 3.865214 2.537002 2.867211 10 H 3.892804 4.596828 4.435365 2.715612 2.613117 11 H 4.490383 5.429432 4.658662 3.458152 3.805299 12 C 3.700044 4.495112 3.809365 3.096429 3.563831 13 H 3.191763 3.807560 3.393257 2.839907 3.254178 14 C 4.822589 5.639761 4.725690 4.338506 4.872045 15 H 5.277539 5.993786 5.097779 5.007019 5.557804 16 H 5.541673 6.441072 5.405725 4.933150 5.467695 6 7 8 9 10 6 C 0.000000 7 H 1.086704 0.000000 8 H 1.083635 1.754453 0.000000 9 C 1.553142 2.159219 2.166372 0.000000 10 H 2.161916 2.515110 3.050494 1.087176 0.000000 11 H 2.168607 2.419171 2.534087 1.084372 1.751580 12 C 2.534952 3.452668 2.729142 1.508474 2.136437 13 H 2.835440 3.850829 3.080386 2.197753 2.557309 14 C 3.588140 4.431929 3.511764 2.501821 3.186772 15 H 4.459496 5.382958 4.298700 3.483452 4.096749 16 H 3.901839 4.557136 3.768537 2.760202 3.485090 11 12 13 14 15 11 H 0.000000 12 C 2.134527 0.000000 13 H 3.070889 1.075071 0.000000 14 C 2.621603 1.316288 2.073603 0.000000 15 H 3.693084 2.091209 2.417810 1.073483 0.000000 16 H 2.430326 2.094175 3.043396 1.074803 1.824462 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 -2.276028 -0.969596 0.133035 2 1 0 -3.007738 -1.486049 -0.458724 3 1 0 -2.043924 -1.401660 1.089022 4 6 0 -1.696837 0.135297 -0.287464 5 1 0 -1.955198 0.539011 -1.252205 6 6 0 -0.659690 0.916514 0.481931 7 1 0 -1.010322 1.936415 0.615288 8 1 0 -0.515758 0.483097 1.464630 9 6 0 0.702876 0.958171 -0.262333 10 1 0 0.536471 1.326148 -1.271716 11 1 0 1.362860 1.659353 0.236293 12 6 0 1.352444 -0.402183 -0.317031 13 1 0 0.772564 -1.174215 -0.789770 14 6 0 2.537829 -0.683557 0.181271 15 1 0 2.954658 -1.671221 0.125247 16 1 0 3.142830 0.061234 0.665483 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080421 1.9301989 1.6595861 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 217.6660601077 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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=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= 1.33D-15 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= 3.74D-02 4.40D-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= 9.93D-04 9.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-06 5.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-08 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 1.72D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 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 -- 0.18423 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 5.195653 0.395994 0.399413 0.541972 -0.041053 -0.078910 2 H 0.395994 0.466345 -0.021368 -0.051580 -0.002096 0.002580 3 H 0.399413 -0.021368 0.464951 -0.054382 0.002299 -0.001787 4 C 0.541972 -0.051580 -0.054382 5.288933 0.397754 0.270173 5 H -0.041053 -0.002096 0.002299 0.397754 0.460386 -0.040623 6 C -0.078910 0.002580 -0.001787 0.270173 -0.040623 5.455954 7 H 0.001058 -0.000063 0.000055 -0.048694 -0.000653 0.386859 8 H 0.001851 0.000054 0.002248 -0.048867 0.002209 0.388738 9 C 0.000618 -0.000071 0.000001 -0.091484 0.000039 0.248828 10 H 0.000180 0.000000 0.000006 -0.001454 0.001978 -0.048720 11 H -0.000048 0.000001 0.000000 0.003526 -0.000037 -0.037506 12 C 0.000108 0.000002 0.000066 -0.000178 0.000154 -0.090468 13 H 0.001674 0.000035 0.000050 0.004264 0.000078 -0.001729 14 C 0.000054 0.000000 0.000004 0.000198 0.000000 0.000544 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000013 7 8 9 10 11 12 1 C 0.001058 0.001851 0.000618 0.000180 -0.000048 0.000108 2 H -0.000063 0.000054 -0.000071 0.000000 0.000001 0.000002 3 H 0.000055 0.002248 0.000001 0.000006 0.000000 0.000066 4 C -0.048694 -0.048867 -0.091484 -0.001454 0.003526 -0.000178 5 H -0.000653 0.002209 0.000039 0.001978 -0.000037 0.000154 6 C 0.386859 0.388738 0.248828 -0.048720 -0.037506 -0.090468 7 H 0.503814 -0.021919 -0.044838 -0.000460 -0.002191 0.004086 8 H -0.021919 0.489429 -0.041343 0.003157 -0.000747 -0.000313 9 C -0.044838 -0.041343 5.462642 0.383749 0.393969 0.265666 10 H -0.000460 0.003157 0.383749 0.514265 -0.023284 -0.048376 11 H -0.002191 -0.000747 0.393969 -0.023284 0.491677 -0.050619 12 C 0.004086 -0.000313 0.265666 -0.048376 -0.050619 5.290743 13 H 0.000020 0.000339 -0.039525 -0.000046 0.002173 0.394983 14 C -0.000026 0.000861 -0.080368 0.000662 0.001973 0.544566 15 H 0.000001 -0.000011 0.002671 -0.000066 0.000058 -0.051777 16 H -0.000001 0.000046 -0.001841 0.000083 0.002397 -0.054823 13 14 15 16 1 C 0.001674 0.000054 0.000000 0.000000 2 H 0.000035 0.000000 0.000000 0.000000 3 H 0.000050 0.000004 0.000000 0.000000 4 C 0.004264 0.000198 0.000001 -0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001729 0.000544 -0.000070 0.000013 7 H 0.000020 -0.000026 0.000001 -0.000001 8 H 0.000339 0.000861 -0.000011 0.000046 9 C -0.039525 -0.080368 0.002671 -0.001841 10 H -0.000046 0.000662 -0.000066 0.000083 11 H 0.002173 0.001973 0.000058 0.002397 12 C 0.394983 0.544566 -0.051777 -0.054823 13 H 0.441859 -0.038967 -0.001941 0.002189 14 C -0.038967 5.195736 0.396780 0.399802 15 H -0.001941 0.396780 0.467845 -0.021970 16 H 0.002189 0.399802 -0.021970 0.472544 Mulliken charges: 1 1 C -0.418563 2 H 0.210167 3 H 0.208445 4 C -0.210180 5 H 0.219565 6 C -0.453875 7 H 0.222954 8 H 0.224268 9 C -0.458712 10 H 0.218325 11 H 0.218661 12 C -0.203821 13 H 0.234545 14 C -0.421820 15 H 0.208478 16 H 0.201564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000049 4 C 0.009385 6 C -0.006653 9 C -0.021726 12 C 0.030724 14 C -0.011778 APT charges: 1 1 C -0.136694 2 H 0.033863 3 H 0.039316 4 C 0.018918 5 H 0.013704 6 C 0.086319 7 H -0.042529 8 H -0.016447 9 C 0.099787 10 H -0.025681 11 H -0.034446 12 C 0.001370 13 H 0.031146 14 C -0.131020 15 H 0.030390 16 H 0.032004 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063515 4 C 0.032622 6 C 0.027343 9 C 0.039660 12 C 0.032516 14 C -0.068626 Electronic spatial extent (au): = 772.0314 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= -768.8326 YYYY= -212.8944 ZZZZ= -89.9933 XXXY= 11.2331 XXXZ= 30.2735 YYYX= -2.8125 YYYZ= 1.4230 ZZZX= 2.5768 ZZZY= -2.9721 XXYY= -148.5313 XXZZ= -145.8680 YYZZ= -50.9591 XXYZ= 1.2983 YYXZ= -0.0228 ZZXY= 3.3569 N-N= 2.176660601077D+02 E-N=-9.735490973637D+02 KE= 2.312812544048D+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 --- -2.7270 -2.2691 -2.0930 -0.0011 -0.0010 -0.0009 Low frequencies --- 74.4454 104.9307 130.5327 Diagonal vibrational polarizability: 3.2404800 1.3631601 2.8282943 Diagonal vibrational hyperpolarizability: -58.0209625 -10.7749176 9.7187948 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 -- 74.4454 104.9307 130.5327 Red. masses -- 2.7427 2.1182 2.2082 Frc consts -- 0.0090 0.0137 0.0222 IR Inten -- 0.0185 0.0504 0.0856 Raman Activ -- 13.1540 6.6517 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 0.21 -0.09 0.02 0.15 -0.05 -0.10 -0.08 0.03 -0.04 2 1 0.21 -0.13 0.06 0.13 -0.03 -0.09 -0.21 0.19 -0.03 3 1 0.38 -0.14 -0.05 0.37 -0.22 -0.23 0.04 -0.17 -0.16 4 6 0.02 0.02 0.05 -0.07 0.12 0.04 -0.08 0.07 0.08 5 1 -0.14 0.07 0.11 -0.28 0.28 0.17 -0.22 0.27 0.19 6 6 0.02 0.06 -0.01 -0.02 0.07 0.02 0.08 -0.11 0.05 7 1 0.01 0.06 -0.01 0.06 0.10 0.00 0.15 -0.11 0.25 8 1 0.08 0.08 -0.01 -0.02 0.08 0.02 0.20 -0.27 -0.04 9 6 0.00 0.07 -0.06 -0.04 -0.06 -0.03 -0.02 -0.06 -0.14 10 1 -0.02 0.13 -0.03 -0.06 -0.19 -0.07 -0.17 -0.16 -0.15 11 1 0.03 0.02 -0.03 0.00 -0.01 -0.15 -0.02 0.03 -0.28 12 6 -0.06 0.05 -0.14 -0.07 -0.08 0.13 0.09 -0.01 -0.08 13 1 0.02 0.15 -0.39 -0.17 -0.17 0.40 0.21 -0.06 -0.16 14 6 -0.20 -0.10 0.12 0.03 0.01 -0.05 0.02 0.09 0.13 15 1 -0.25 -0.12 0.08 0.01 -0.01 0.07 0.11 0.12 0.21 16 1 -0.28 -0.22 0.39 0.14 0.10 -0.32 -0.12 0.14 0.22 4 5 6 A A A Frequencies -- 290.6905 381.5104 447.0411 Red. masses -- 2.0313 1.9936 1.9664 Frc consts -- 0.1011 0.1710 0.2315 IR Inten -- 0.1901 3.6197 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 0.00 0.01 -0.06 0.05 0.04 -0.02 0.10 0.09 0.07 2 1 0.11 0.04 -0.22 0.25 -0.08 -0.17 -0.01 -0.05 0.32 3 1 -0.27 0.04 0.03 -0.16 0.15 0.08 0.33 0.26 0.09 4 6 0.17 -0.05 0.02 0.07 0.04 0.02 0.00 0.04 -0.14 5 1 0.42 -0.12 -0.07 0.30 -0.08 -0.09 -0.07 0.05 -0.12 6 6 0.09 -0.04 0.10 -0.04 0.08 0.08 0.02 -0.13 -0.03 7 1 0.01 -0.08 0.22 0.05 0.14 -0.11 0.05 -0.17 0.29 8 1 0.21 -0.13 0.04 -0.13 0.21 0.15 0.01 -0.43 -0.16 9 6 -0.04 0.05 -0.09 -0.07 -0.15 0.04 0.01 -0.03 0.05 10 1 -0.23 -0.09 -0.11 -0.10 -0.12 0.06 0.12 0.15 0.10 11 1 0.03 0.13 -0.29 0.03 -0.20 -0.02 0.02 -0.16 0.22 12 6 -0.11 0.02 0.04 -0.03 -0.13 -0.09 -0.09 -0.05 -0.01 13 1 -0.24 -0.03 0.28 0.17 -0.15 -0.30 -0.11 -0.08 0.08 14 6 -0.10 0.02 0.00 -0.01 0.09 -0.01 -0.07 0.08 0.00 15 1 -0.20 -0.03 0.20 0.30 0.24 -0.10 0.04 0.12 0.14 16 1 0.02 0.08 -0.24 -0.30 0.21 0.18 -0.14 0.22 -0.12 7 8 9 A A A Frequencies -- 505.5720 678.9509 761.5286 Red. masses -- 1.8146 1.4507 1.4997 Frc consts -- 0.2733 0.3940 0.5124 IR Inten -- 0.5897 6.3327 19.9867 Raman Activ -- 4.3213 8.3062 10.2312 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 -0.08 -0.06 -0.02 0.00 -0.03 0.00 0.02 0.04 0.00 2 1 -0.22 0.19 -0.07 0.36 -0.33 -0.20 -0.26 0.23 0.18 3 1 -0.07 -0.31 -0.14 -0.24 0.17 0.15 0.22 -0.06 -0.10 4 6 0.02 -0.06 0.08 -0.11 0.05 0.03 0.09 -0.03 -0.03 5 1 -0.13 0.04 0.16 0.12 -0.15 -0.11 -0.03 0.14 0.07 6 6 0.09 0.03 -0.06 -0.04 0.02 0.03 -0.06 -0.02 0.05 7 1 0.04 0.04 -0.24 0.08 0.05 0.17 -0.11 0.00 -0.28 8 1 0.10 0.22 0.02 0.01 -0.10 -0.03 -0.24 0.22 0.18 9 6 0.12 0.01 0.03 0.04 0.02 -0.03 -0.07 -0.02 0.04 10 1 0.32 0.27 0.09 0.10 0.25 0.05 -0.25 0.08 0.10 11 1 0.17 -0.22 0.29 0.03 -0.11 0.16 -0.07 -0.01 0.02 12 6 -0.08 -0.05 -0.04 0.06 -0.02 -0.10 0.07 0.01 -0.12 13 1 -0.14 -0.07 0.08 -0.05 -0.10 0.17 -0.03 -0.09 0.15 14 6 -0.07 0.09 0.00 0.02 -0.02 0.02 0.02 -0.02 0.02 15 1 0.05 0.13 0.21 -0.13 -0.10 0.45 -0.20 -0.14 0.47 16 1 -0.17 0.27 -0.15 0.12 0.08 -0.25 0.16 0.05 -0.26 10 11 12 A A A Frequencies -- 885.7988 902.8333 1040.6657 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 -- 14.8629 2.6071 1.9635 Depolar (P) -- 0.1871 0.6493 0.7466 Depolar (U) -- 0.3153 0.7874 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.01 0.04 0.03 0.02 0.04 0.05 0.03 2 1 0.26 0.09 -0.28 -0.07 0.32 -0.10 0.24 0.11 -0.26 3 1 -0.19 -0.04 0.03 -0.07 -0.19 -0.06 -0.14 -0.08 0.01 4 6 0.03 0.07 0.13 0.10 -0.01 0.06 0.01 0.04 0.07 5 1 0.12 0.00 0.07 0.00 -0.02 0.09 -0.02 0.01 0.07 6 6 0.04 -0.14 -0.15 -0.10 0.05 -0.06 -0.09 -0.13 -0.06 7 1 0.21 -0.05 -0.33 -0.30 -0.07 0.32 -0.16 -0.13 -0.22 8 1 0.06 0.07 -0.07 0.20 -0.21 -0.21 -0.25 -0.01 0.01 9 6 -0.12 -0.13 0.00 -0.13 0.12 -0.08 0.10 0.07 0.04 10 1 0.13 0.11 0.05 0.23 0.36 -0.04 -0.09 -0.23 -0.05 11 1 -0.33 -0.18 0.36 -0.16 -0.11 0.28 -0.04 0.35 -0.18 12 6 0.00 0.12 0.03 0.01 -0.12 0.01 0.00 -0.02 -0.01 13 1 0.07 0.03 0.07 0.11 -0.19 -0.02 -0.23 0.19 -0.06 14 6 -0.03 0.04 0.00 0.07 -0.06 0.02 -0.01 -0.06 -0.02 15 1 -0.31 -0.08 -0.11 0.24 0.01 -0.02 0.33 0.08 0.18 16 1 0.21 -0.16 0.01 -0.01 0.00 0.04 -0.31 0.23 -0.06 13 14 15 A A A Frequencies -- 1065.8370 1082.6421 1110.5454 Red. masses -- 1.7233 1.9993 1.2484 Frc consts -- 1.1534 1.3807 0.9071 IR Inten -- 4.3896 8.7757 92.7357 Raman Activ -- 4.7443 10.7237 1.4195 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 -0.05 -0.01 -0.04 0.00 0.02 -0.04 0.02 -0.02 -0.02 2 1 0.08 -0.39 0.13 -0.02 -0.16 0.16 -0.09 0.02 0.08 3 1 0.19 0.26 0.03 0.17 0.27 0.03 -0.13 0.17 0.10 4 6 -0.04 0.01 0.00 0.02 0.01 0.03 0.00 0.00 0.01 5 1 0.14 0.19 0.02 0.20 0.29 0.11 -0.03 0.10 0.06 6 6 0.14 -0.06 0.00 -0.14 -0.10 0.10 -0.01 -0.01 0.01 7 1 0.08 -0.03 -0.33 -0.28 -0.10 -0.23 -0.03 -0.02 -0.04 8 1 0.21 0.31 0.15 -0.06 0.21 0.23 0.02 0.04 0.02 9 6 -0.11 0.11 0.00 0.12 0.00 -0.16 0.00 0.01 -0.02 10 1 -0.16 0.25 0.06 0.30 0.19 -0.12 0.05 0.03 -0.01 11 1 -0.21 0.12 0.13 0.13 -0.20 0.11 0.01 -0.01 0.01 12 6 0.00 -0.06 0.01 -0.02 0.01 0.04 -0.01 -0.01 0.02 13 1 -0.07 -0.03 0.02 0.07 -0.05 0.03 -0.12 -0.07 0.26 14 6 0.03 -0.06 0.02 -0.02 0.03 0.03 0.06 0.03 -0.12 15 1 0.33 0.06 -0.02 -0.04 0.05 -0.37 -0.19 -0.10 0.38 16 1 -0.13 0.10 -0.02 0.13 -0.08 0.00 -0.32 -0.19 0.69 16 17 18 A A A Frequencies -- 1113.8600 1166.5090 1168.5691 Red. masses -- 1.2460 1.1670 1.2073 Frc consts -- 0.9108 0.9356 0.9713 IR Inten -- 58.5885 0.9945 3.3614 Raman Activ -- 1.9836 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 -0.10 0.08 0.06 -0.04 0.02 0.00 0.04 -0.04 -0.04 2 1 0.32 -0.24 -0.19 0.17 -0.22 -0.05 -0.36 0.19 0.25 3 1 0.57 -0.43 -0.33 -0.02 0.14 0.05 0.16 -0.02 -0.06 4 6 0.01 -0.01 0.00 0.05 -0.03 -0.01 -0.06 0.05 0.05 5 1 0.22 -0.16 -0.12 -0.22 0.28 0.20 0.55 -0.30 -0.26 6 6 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 7 1 -0.04 -0.01 0.02 -0.10 -0.02 0.02 0.05 0.01 0.01 8 1 -0.02 0.00 0.01 0.13 0.01 -0.02 0.05 0.03 0.01 9 6 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 10 1 0.03 0.01 -0.01 0.11 -0.11 -0.05 0.11 -0.06 -0.05 11 1 0.03 -0.03 0.00 -0.04 0.01 0.03 -0.10 0.04 0.06 12 6 -0.01 0.00 0.01 -0.03 -0.01 0.07 -0.02 0.01 0.05 13 1 0.00 -0.03 0.05 0.26 0.16 -0.57 0.08 0.16 -0.33 14 6 0.02 0.02 -0.03 0.02 0.01 -0.05 0.01 -0.01 -0.03 15 1 -0.09 -0.04 0.10 -0.18 -0.10 0.40 -0.01 -0.04 0.26 16 1 -0.06 -0.07 0.19 0.06 0.06 -0.18 -0.05 0.08 -0.10 19 20 21 A A A Frequencies -- 1222.3662 1269.0954 1373.4315 Red. masses -- 1.5115 1.7419 1.3083 Frc consts -- 1.3306 1.6529 1.4541 IR Inten -- 2.9817 4.0861 0.5414 Raman Activ -- 0.7551 5.7414 13.1196 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 -0.01 -0.04 0.02 0.01 0.05 0.05 0.03 0.04 2 1 -0.05 -0.21 0.15 0.05 0.18 -0.14 0.08 0.21 -0.16 3 1 0.18 0.16 -0.01 -0.14 -0.21 -0.02 -0.10 -0.11 0.00 4 6 0.06 -0.02 0.04 0.00 -0.03 -0.10 -0.08 0.00 -0.08 5 1 0.12 0.21 0.12 -0.29 -0.12 -0.06 -0.08 -0.10 -0.12 6 6 -0.05 0.07 -0.02 0.00 0.00 0.12 0.03 -0.02 0.07 7 1 -0.03 0.04 0.20 0.39 0.15 -0.07 -0.43 -0.16 -0.08 8 1 0.29 -0.06 -0.13 -0.13 0.06 0.17 0.52 0.30 0.14 9 6 -0.01 -0.10 0.02 -0.01 -0.05 -0.13 -0.03 0.00 0.03 10 1 0.31 -0.28 -0.10 0.05 0.28 -0.01 0.37 -0.28 -0.14 11 1 -0.23 0.04 0.11 -0.14 -0.17 0.22 -0.05 0.03 0.02 12 6 0.05 0.10 -0.05 0.00 0.09 0.07 0.02 0.00 -0.03 13 1 -0.33 0.21 0.25 -0.14 0.28 -0.08 -0.01 -0.03 0.05 14 6 -0.02 -0.06 0.01 0.02 -0.07 -0.02 -0.01 0.01 0.00 15 1 0.25 0.06 0.02 0.31 0.04 0.14 -0.06 -0.01 0.00 16 1 -0.23 0.16 -0.05 -0.25 0.16 -0.02 0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 1401.1346 1462.3747 1466.1061 Red. masses -- 1.2352 1.2501 1.2666 Frc consts -- 1.4288 1.5751 1.6041 IR Inten -- 0.8827 0.2959 0.4504 Raman Activ -- 16.6011 30.8409 31.0724 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 -0.01 -0.01 0.01 0.00 -0.06 0.07 -0.01 0.04 -0.06 2 1 -0.02 0.01 0.01 0.00 -0.03 0.03 -0.01 -0.02 0.01 3 1 -0.01 -0.06 -0.01 -0.21 -0.29 0.03 0.14 0.22 -0.02 4 6 0.02 -0.01 -0.03 -0.01 0.03 -0.06 0.02 -0.02 0.05 5 1 -0.02 0.04 0.01 0.40 0.53 0.04 -0.31 -0.40 -0.02 6 6 -0.04 -0.01 0.04 0.02 0.00 -0.01 0.02 0.00 0.01 7 1 0.49 0.18 0.01 0.06 0.02 -0.01 -0.02 -0.02 0.01 8 1 0.02 0.03 0.05 -0.24 -0.06 0.00 -0.10 0.00 0.03 9 6 0.05 0.04 0.00 -0.04 0.03 0.01 0.00 0.01 0.00 10 1 0.17 -0.16 -0.10 0.23 -0.09 -0.08 0.09 -0.05 -0.03 11 1 -0.55 0.46 0.19 0.11 -0.04 -0.07 -0.05 0.06 0.02 12 6 0.00 -0.09 -0.03 0.03 0.04 0.01 0.04 0.05 0.03 13 1 0.03 -0.13 0.01 0.35 -0.26 0.11 0.54 -0.40 0.17 14 6 -0.02 0.05 0.00 -0.04 -0.03 -0.03 -0.07 -0.05 -0.05 15 1 -0.20 -0.02 -0.11 0.02 0.00 0.02 -0.01 -0.01 -0.01 16 1 0.07 -0.06 0.03 -0.18 0.11 -0.07 -0.31 0.18 -0.10 25 26 27 A A A Frequencies -- 1479.2930 1506.9013 1613.5490 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 -- 5.9729 3.0759 15.9725 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 0.01 0.00 0.02 0.00 -0.01 0.02 0.00 0.02 -0.02 2 1 0.01 0.10 -0.06 0.01 -0.04 0.02 -0.07 -0.41 0.42 3 1 0.00 -0.04 0.00 -0.09 -0.10 0.01 -0.34 -0.38 -0.10 4 6 -0.02 -0.02 -0.03 -0.02 0.02 -0.02 0.06 0.08 0.00 5 1 0.12 0.14 0.00 0.08 0.09 -0.02 -0.16 -0.18 -0.06 6 6 -0.10 -0.01 -0.03 0.08 0.06 0.00 -0.02 -0.01 0.02 7 1 0.18 0.08 -0.02 -0.57 -0.17 0.08 -0.07 -0.01 -0.17 8 1 0.68 0.12 -0.09 -0.17 -0.06 -0.01 0.14 -0.07 -0.04 9 6 0.07 -0.03 0.02 0.08 -0.08 -0.05 0.02 0.01 0.00 10 1 -0.49 0.20 0.20 -0.33 0.20 0.13 -0.08 -0.15 -0.03 11 1 0.05 0.03 -0.04 -0.48 0.24 0.23 -0.03 -0.05 0.13 12 6 0.00 0.02 0.03 0.02 -0.01 0.02 -0.04 0.03 -0.02 13 1 0.22 -0.14 0.05 0.03 0.00 0.01 0.09 -0.10 0.03 14 6 -0.02 -0.02 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 15 1 0.02 0.00 -0.01 -0.11 -0.02 -0.08 0.26 0.09 0.15 16 1 -0.12 0.06 -0.02 -0.12 0.08 -0.01 0.19 -0.19 0.04 28 29 30 A A A Frequencies -- 1618.3227 1648.5034 1649.5449 Red. masses -- 1.1853 1.0901 1.0987 Frc consts -- 1.8290 1.7454 1.7614 IR Inten -- 2.1634 14.1347 4.4024 Raman Activ -- 17.2132 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 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 2 1 -0.04 -0.23 0.23 0.00 0.02 -0.02 -0.01 -0.11 0.11 3 1 -0.18 -0.21 -0.06 0.02 0.02 0.00 -0.10 -0.10 -0.03 4 6 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 5 1 -0.09 -0.10 -0.03 0.00 -0.01 0.00 -0.05 -0.04 0.00 6 6 -0.02 -0.01 0.01 0.00 0.02 0.05 -0.01 -0.04 -0.05 7 1 0.03 0.01 -0.10 -0.06 0.05 -0.42 0.04 -0.08 0.53 8 1 0.11 -0.02 -0.02 0.10 -0.38 -0.16 -0.08 0.51 0.21 9 6 -0.03 0.01 0.01 -0.02 -0.06 0.02 -0.01 -0.05 0.01 10 1 0.06 0.12 0.03 0.33 0.42 0.12 0.20 0.33 0.11 11 1 0.14 -0.04 -0.14 -0.05 0.33 -0.44 -0.02 0.23 -0.34 12 6 0.08 -0.05 0.03 -0.02 0.00 0.00 -0.01 0.01 0.00 13 1 -0.17 0.19 -0.04 0.03 -0.03 -0.01 0.02 -0.01 -0.01 14 6 0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.49 -0.18 -0.28 0.09 0.03 0.06 0.08 0.03 0.05 16 1 -0.37 0.37 -0.08 0.08 -0.07 0.01 0.07 -0.06 0.01 31 32 33 A A A Frequencies -- 1855.3462 1856.2867 3187.2165 Red. masses -- 4.0190 4.0203 1.0634 Frc consts -- 8.1511 8.1620 6.3644 IR Inten -- 6.9561 7.0130 22.0803 Raman Activ -- 23.2128 24.5238 57.7157 Depolar (P) -- 0.1498 0.1558 0.5074 Depolar (U) -- 0.2605 0.2697 0.6732 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.30 -0.10 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.12 -0.16 0.43 0.00 0.00 0.01 0.00 0.00 0.00 3 1 -0.36 -0.26 -0.28 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.20 -0.32 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.28 0.20 0.23 0.01 0.01 0.01 0.00 0.00 0.00 6 6 0.03 0.04 -0.01 -0.01 0.01 0.00 0.01 -0.03 -0.01 7 1 0.12 0.06 0.06 0.01 0.01 -0.01 -0.14 0.42 0.05 8 1 -0.12 -0.09 -0.04 0.02 -0.01 -0.01 0.01 -0.04 0.06 9 6 0.01 0.01 0.00 -0.04 0.02 -0.01 0.01 0.04 -0.04 10 1 -0.02 -0.02 -0.01 -0.07 0.10 0.03 0.13 -0.26 0.74 11 1 0.00 0.00 0.03 0.12 -0.12 0.00 -0.24 -0.25 -0.20 12 6 -0.01 0.00 0.00 0.33 -0.13 0.13 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.16 0.38 0.02 -0.01 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 -0.01 -0.01 -0.01 0.25 0.36 0.20 0.00 -0.01 0.00 16 1 0.00 0.01 0.00 0.21 -0.49 -0.02 0.01 0.01 0.01 34 35 36 A A A Frequencies -- 3196.1792 3237.4754 3250.9763 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4042 6.7721 6.8361 IR Inten -- 32.0413 23.1002 19.7226 Raman Activ -- 145.7621 98.3369 33.7245 Depolar (P) -- 0.1229 0.5730 0.6064 Depolar (U) -- 0.2188 0.7285 0.7550 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 0.02 0.01 0.02 3 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.02 0.01 -0.02 0.04 -0.04 0.07 -0.15 6 6 0.02 -0.05 -0.04 0.01 -0.03 0.02 -0.02 0.05 -0.06 7 1 -0.25 0.74 0.08 -0.09 0.25 0.04 0.10 -0.29 -0.05 8 1 0.06 -0.18 0.37 -0.04 0.11 -0.24 0.11 -0.34 0.77 9 6 0.00 -0.01 0.03 -0.05 -0.04 -0.06 -0.02 -0.01 -0.03 10 1 -0.07 0.15 -0.42 0.04 -0.11 0.27 0.03 -0.08 0.22 11 1 0.03 0.02 0.03 0.53 0.56 0.40 0.18 0.18 0.13 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.01 -0.05 -0.06 -0.04 -0.02 -0.02 -0.01 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 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 37 38 39 A A A Frequencies -- 3301.4887 3307.7578 3315.7584 Red. masses -- 1.0746 1.0609 1.0791 Frc consts -- 6.9010 6.8390 6.9900 IR Inten -- 22.0771 13.4538 5.1823 Raman Activ -- 27.5824 65.8920 125.2496 Depolar (P) -- 0.7465 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 0.02 0.03 0.00 0.00 0.00 0.00 0.02 0.05 -0.03 2 1 -0.30 -0.21 -0.25 0.00 0.00 0.00 -0.33 -0.23 -0.27 3 1 0.07 -0.12 0.29 0.00 0.00 0.00 0.16 -0.28 0.63 4 6 -0.02 0.03 -0.06 0.00 0.00 0.00 0.00 -0.03 0.04 5 1 0.20 -0.31 0.73 0.00 0.00 -0.01 -0.12 0.19 -0.45 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.07 -0.01 0.00 0.00 0.00 -0.01 0.04 0.01 8 1 0.02 -0.06 0.13 0.00 0.00 0.00 -0.01 0.01 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 11 1 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.11 -0.15 -0.09 0.00 0.00 0.00 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 -0.24 0.59 0.04 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 -0.41 -0.52 -0.33 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3334.0174 3384.3609 3386.3520 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1621 7.5125 7.5278 IR Inten -- 4.2734 23.1639 21.1869 Raman Activ -- 71.6931 60.6909 69.3901 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 -0.05 -0.01 -0.08 2 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.52 0.37 0.41 3 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.13 -0.26 0.55 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 5 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.04 -0.06 0.14 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.03 0.04 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 12 6 -0.05 -0.05 -0.04 0.01 0.02 0.01 0.00 0.00 0.00 13 1 0.51 0.67 0.41 -0.14 -0.18 -0.11 -0.01 -0.01 -0.01 14 6 0.02 0.02 0.01 0.00 0.09 0.02 0.00 0.00 0.00 15 1 0.03 -0.06 0.00 0.30 -0.70 -0.04 0.01 -0.02 0.00 16 1 -0.18 -0.22 -0.15 -0.34 -0.40 -0.26 -0.01 -0.01 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 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 -- 257.52431 935.002691087.46462 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) 96.11912 (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) 643.19 727.40 976.86 1095.67 1274.47 1298.97 1497.28 1533.50 1557.68 1597.83 1602.59 1678.34 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 4585.69 4598.58 4658.00 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 0.749743D-56 -56.125087 -129.232790 Total V=0 0.214107D+15 14.330631 32.997496 Vib (Bot) 0.140038D-68 -68.853754 -158.541628 Vib (Bot) 1 0.276867D+01 0.442271 1.018367 Vib (Bot) 2 0.195393D+01 0.290909 0.669844 Vib (Bot) 3 0.156159D+01 0.193566 0.445703 Vib (Bot) 4 0.657611D+00 -0.182031 -0.419142 Vib (Bot) 5 0.473420D+00 -0.324754 -0.747773 Vib (Bot) 6 0.384525D+00 -0.415076 -0.955747 Vib (Bot) 7 0.323472D+00 -0.490163 -1.128641 Vib (V=0) 0.399911D+02 1.601964 3.688658 Vib (V=0) 1 0.331346D+01 0.520281 1.197992 Vib (V=0) 2 0.251689D+01 0.400864 0.923024 Vib (V=0) 3 0.213968D+01 0.330349 0.760657 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 0.091222 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183176D+06 5.262870 12.118205 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018164 -0.000008181 0.000006273 2 1 -0.000007789 -0.000006129 0.000001110 3 1 -0.000001167 -0.000005449 -0.000002450 4 6 0.000003687 0.000031922 -0.000027244 5 1 -0.000005591 -0.000001427 0.000008953 6 6 0.000046691 -0.000020951 -0.000004374 7 1 -0.000003547 0.000004512 -0.000000156 8 1 -0.000009563 0.000006048 0.000001836 9 6 -0.000056041 -0.000009325 0.000020068 10 1 0.000006038 -0.000000461 -0.000003904 11 1 0.000013093 0.000004621 0.000001835 12 6 0.000023285 0.000017740 -0.000001791 13 1 -0.000003026 0.000001680 0.000013926 14 6 -0.000009058 -0.000018504 -0.000026000 15 1 -0.000004230 0.000001314 -0.000000555 16 1 -0.000010944 0.000002589 0.000012474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056041 RMS 0.000015553 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 0.83142 Eigenvalues --- 0.84674 0.90127 0.96573 1.06347 1.06864 Eigenvalues --- 1.69920 1.70382 Angle between quadratic step and forces= 80.19 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 4.30107 0.00002 0.00000 -0.00017 -0.00014 4.30093 Y1 -1.83227 -0.00001 0.00000 -0.00012 -0.00008 -1.83235 Z1 -0.25140 0.00001 0.00000 0.00018 0.00017 -0.25123 X2 5.68380 -0.00001 0.00000 -0.00028 -0.00025 5.68355 Y2 -2.80823 -0.00001 0.00000 -0.00003 0.00001 -2.80821 Z2 0.86686 0.00000 0.00000 0.00038 0.00037 0.86724 X3 3.86246 0.00000 0.00000 -0.00069 -0.00064 3.86182 Y3 -2.64875 -0.00001 0.00000 -0.00081 -0.00078 -2.64953 Z3 -2.05795 0.00000 0.00000 0.00061 0.00059 -2.05736 X4 3.20656 0.00000 0.00000 0.00033 0.00035 3.20691 Y4 0.25567 0.00003 0.00000 0.00041 0.00044 0.25611 Z4 0.54323 -0.00003 0.00000 -0.00042 -0.00044 0.54279 X5 3.69479 -0.00001 0.00000 0.00071 0.00071 3.69550 Y5 1.01858 0.00000 0.00000 0.00086 0.00089 1.01947 Z5 2.36632 0.00001 0.00000 -0.00069 -0.00070 2.36562 X6 1.24663 0.00005 0.00000 -0.00007 -0.00005 1.24658 Y6 1.73196 -0.00002 0.00000 0.00001 0.00003 1.73199 Z6 -0.91072 0.00000 0.00000 -0.00015 -0.00017 -0.91089 X7 1.90923 0.00000 0.00000 -0.00047 -0.00047 1.90876 Y7 3.65929 0.00000 0.00000 0.00012 0.00014 3.65944 Z7 -1.16273 0.00000 0.00000 -0.00042 -0.00044 -1.16317 X8 0.97464 -0.00001 0.00000 -0.00060 -0.00057 0.97407 Y8 0.91292 0.00001 0.00000 -0.00008 -0.00006 0.91286 Z8 -2.76775 0.00000 0.00000 -0.00002 -0.00004 -2.76779 X9 -1.32824 -0.00006 0.00000 0.00003 0.00004 -1.32820 Y9 1.81068 -0.00001 0.00000 -0.00010 -0.00010 1.81058 Z9 0.49574 0.00002 0.00000 0.00050 0.00047 0.49621 X10 -1.01378 0.00001 0.00000 0.00062 0.00061 -1.01317 Y10 2.50606 0.00000 0.00000 -0.00056 -0.00056 2.50550 Z10 2.40319 0.00000 0.00000 0.00056 0.00053 2.40372 X11 -2.57543 0.00001 0.00000 0.00016 0.00016 -2.57527 Y11 3.13572 0.00000 0.00000 0.00035 0.00034 3.13606 Z11 -0.44653 0.00000 0.00000 0.00100 0.00097 -0.44556 X12 -2.55575 0.00002 0.00000 -0.00007 -0.00004 -2.55579 Y12 -0.76001 0.00002 0.00000 -0.00001 -0.00002 -0.76003 Z12 0.59910 0.00000 0.00000 0.00011 0.00007 0.59917 X13 -1.45993 0.00000 0.00000 -0.00037 -0.00034 -1.46027 Y13 -2.21894 0.00000 0.00000 0.00002 0.00002 -2.21893 Z13 1.49245 0.00001 0.00000 0.00055 0.00051 1.49296 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 -5.58349 0.00000 0.00000 0.00019 0.00023 -5.58326 Y15 -3.15815 0.00000 0.00000 -0.00010 -0.00013 -3.15828 Z15 -0.23668 0.00000 0.00000 -0.00078 -0.00083 -0.23751 X16 -5.93909 -0.00001 0.00000 0.00016 0.00018 -5.93890 Y16 0.11572 0.00000 0.00000 -0.00002 -0.00005 0.11567 Z16 -1.25758 0.00001 0.00000 -0.00042 -0.00047 -1.25806 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-2.725884D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RHF|3-21G|C6H10|YLL113|11-Dec-2015 |0||# freq hf/3-21g geom=connectivity integral=grid=ultrafine||CR_gaug e_part4||0,1|C,2.27602837,-0.96959556,-0.13303478|H,3.00773785,-1.4860 4942,0.45872437|H,2.04392443,-1.40166049,-1.08902196|C,1.69683746,0.13 529717,0.28746411|H,1.95519823,0.53901134,1.25220493|C,0.65968988,0.91 651398,-0.48193095|H,1.01032163,1.9364149,-0.61528781|H,0.51575824,0.4 8309746,-1.46463011|C,-0.70287599,0.95817129,0.26233331|H,-0.53647136, 1.32614842,1.27171585|H,-1.36285979,1.65935297,-0.23629264|C,-1.352443 91,-0.40218257,0.31703086|H,-0.7725635,-1.17421504,0.78976959|C,-2.537 82888,-0.68355653,-0.18127116|H,-2.95465753,-1.67122075,-0.12524721|H, -3.1428298,0.06123397,-0.66548344||Version=EM64W-G09RevD.01|State=1-A| HF=-231.6926612|RMSD=2.704e-009|RMSF=1.555e-005|ZeroPoint=0.1531756|Th ermal=0.1600151|Dipole=0.0626508,0.1168364,0.0201773|DipoleDeriv=-0.24 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 18:46:32 2015.