Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5020. 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 07-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\ii)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; -------- ii) freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.29366 0.69741 -0.29054 C 1.29391 -0.69704 -0.29059 H 1.82904 1.20648 -1.07074 H 1.82949 -1.20585 -1.07082 C 0.42766 1.41255 0.49404 H 0.35655 2.47848 0.38073 C 0.42816 -1.41251 0.49394 H 0.35721 -2.47843 0.38047 C -1.52976 0.68777 -0.23042 H -1.42389 1.22265 -1.152 H -2.03777 1.22075 0.55113 C -1.52968 -0.68813 -0.23025 H -1.42387 -1.22325 -1.15169 H -2.03747 -1.22096 0.55154 H 0.12372 -1.04408 1.45214 H 0.12333 1.04391 1.4522 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 1.293661 0.697407 -0.290537 2 6 0 1.293909 -0.697043 -0.290593 3 1 0 1.829040 1.206477 -1.070737 4 1 0 1.829493 -1.205853 -1.070816 5 6 0 0.427659 1.412551 0.494043 6 1 0 0.356552 2.478479 0.380730 7 6 0 0.428159 -1.412510 0.493938 8 1 0 0.357207 -2.478430 0.380472 9 6 0 -1.529765 0.687772 -0.230424 10 1 0 -1.423891 1.222646 -1.152002 11 1 0 -2.037769 1.220755 0.551130 12 6 0 -1.529680 -0.688127 -0.230253 13 1 0 -1.423867 -1.223246 -1.151695 14 1 0 -2.037474 -1.220957 0.551540 15 1 0 0.123723 -1.044077 1.452143 16 1 0 0.123326 1.043909 1.452197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394449 0.000000 3 H 1.074473 2.125647 0.000000 4 H 2.125641 1.074470 2.412330 0.000000 5 C 1.370020 2.411727 2.110656 3.357076 0.000000 6 H 2.121555 3.378351 2.427544 4.225027 1.074290 7 C 2.411689 1.370002 3.357047 2.110664 2.825061 8 H 3.378334 2.121575 4.225025 2.427615 3.893276 9 C 2.824082 3.145547 3.500964 3.946732 2.209449 10 H 2.898808 3.437101 3.253986 4.060629 2.484706 11 H 3.475734 3.935292 4.193193 4.845086 2.473536 12 C 3.145567 2.824248 3.946762 3.501233 2.961187 13 H 3.437362 2.899084 4.060973 3.254412 3.617185 14 H 3.935185 3.475887 4.845012 4.193531 3.607708 15 H 2.727353 2.127651 3.786558 3.049778 2.654308 16 H 2.127645 2.727360 3.049767 3.786559 1.070783 6 7 8 9 10 6 H 0.000000 7 C 3.893294 0.000000 8 H 4.956910 1.074288 0.000000 9 C 2.671765 2.961309 3.736133 0.000000 10 H 2.663900 3.617078 4.383920 1.070797 0.000000 11 H 2.709922 3.608068 4.410103 1.073762 1.810389 12 C 3.736116 2.209597 2.671800 1.375899 2.124115 13 H 4.384174 2.484739 2.663691 2.124134 2.445891 14 H 4.409803 2.473733 2.710166 2.124261 3.041337 15 H 3.689246 1.070786 1.805648 2.926492 3.783479 16 H 1.805665 2.654275 3.689196 2.385531 3.034416 11 12 13 14 15 11 H 0.000000 12 C 2.124275 0.000000 13 H 3.041320 1.070795 0.000000 14 H 2.441712 1.073761 1.810394 0.000000 15 H 3.257811 2.385561 3.034322 2.348009 0.000000 16 H 2.348091 2.926264 3.783391 3.257278 2.087986 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 1.293661 0.697407 -0.290537 2 6 0 1.293909 -0.697043 -0.290593 3 1 0 1.829040 1.206477 -1.070737 4 1 0 1.829493 -1.205853 -1.070816 5 6 0 0.427659 1.412551 0.494043 6 1 0 0.356552 2.478479 0.380730 7 6 0 0.428159 -1.412510 0.493938 8 1 0 0.357207 -2.478430 0.380472 9 6 0 -1.529765 0.687772 -0.230424 10 1 0 -1.423891 1.222646 -1.152002 11 1 0 -2.037769 1.220755 0.551130 12 6 0 -1.529680 -0.688127 -0.230253 13 1 0 -1.423867 -1.223246 -1.151695 14 1 0 -2.037474 -1.220957 0.551540 15 1 0 0.123723 -1.044077 1.452143 16 1 0 0.123326 1.043909 1.452197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453596 3.6241266 2.3544984 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 227.5537230857 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= 5.70D-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=4724156. 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) = -231.603208562 A.U. after 12 cycles NFock= 12 Conv=0.69D-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=4699981. 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= 2.90D+01 3.38D+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= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.03D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.77D-09 1.35D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.15D-10 2.80D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.70D-12 4.88D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.61D-14 5.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 32 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= 1.60D+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=4700349. 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= 6.52D-02 9.47D-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= 2.48D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 1.20D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-12 2.56D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 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 -- -11.17187 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01489 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67579 -0.63968 -0.59518 Alpha occ. eigenvalues -- -0.56718 -0.56499 -0.51452 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26624 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32851 0.33399 0.33553 0.35652 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44670 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60226 0.66366 0.83946 0.88186 0.92841 Alpha virt. eigenvalues -- 0.97468 1.00369 1.00717 1.02726 1.06613 Alpha virt. eigenvalues -- 1.08578 1.08637 1.10664 1.12708 1.18703 Alpha virt. eigenvalues -- 1.20796 1.30190 1.31991 1.32446 1.33318 Alpha virt. eigenvalues -- 1.37295 1.38084 1.39956 1.42613 1.44078 Alpha virt. eigenvalues -- 1.47233 1.52604 1.57273 1.63116 1.67553 Alpha virt. eigenvalues -- 1.78624 1.88039 1.92908 2.21318 2.29887 Alpha virt. eigenvalues -- 2.77294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237742 0.426754 0.406087 -0.038918 0.464811 -0.046111 2 C 0.426754 5.237728 -0.038917 0.406087 -0.101924 0.003348 3 H 0.406087 -0.038917 0.451182 -0.001634 -0.039000 -0.002546 4 H -0.038918 0.406087 -0.001634 0.451172 0.002420 -0.000044 5 C 0.464811 -0.101924 -0.039000 0.002420 5.308032 0.391034 6 H -0.046111 0.003348 -0.002546 -0.000044 0.391034 0.470321 7 C -0.101936 0.464819 0.002420 -0.038995 -0.029674 0.000194 8 H 0.003348 -0.046108 -0.000044 -0.002546 0.000194 -0.000001 9 C -0.028696 -0.023491 0.000679 -0.000030 0.057161 -0.005135 10 H -0.003435 0.000717 0.000067 0.000006 -0.010064 -0.000223 11 H 0.000491 0.000116 -0.000007 0.000001 -0.010780 -0.000034 12 C -0.023494 -0.028678 -0.000030 0.000679 -0.016161 0.000408 13 H 0.000717 -0.003434 0.000006 0.000067 0.000841 -0.000011 14 H 0.000116 0.000491 0.000001 -0.000006 0.001089 -0.000009 15 H 0.000360 -0.053647 0.000042 0.001903 -0.000045 -0.000035 16 H -0.053647 0.000360 0.001903 0.000042 0.400320 -0.024168 7 8 9 10 11 12 1 C -0.101936 0.003348 -0.028696 -0.003435 0.000491 -0.023494 2 C 0.464819 -0.046108 -0.023491 0.000717 0.000116 -0.028678 3 H 0.002420 -0.000044 0.000679 0.000067 -0.000007 -0.000030 4 H -0.038995 -0.002546 -0.000030 0.000006 0.000001 0.000679 5 C -0.029674 0.000194 0.057161 -0.010064 -0.010780 -0.016161 6 H 0.000194 -0.000001 -0.005135 -0.000223 -0.000034 0.000408 7 C 5.307975 0.391033 -0.016151 0.000841 0.001089 0.057170 8 H 0.391033 0.470320 0.000407 -0.000011 -0.000009 -0.005134 9 C -0.016151 0.000407 5.343574 0.396622 0.392402 0.439453 10 H 0.000841 -0.000011 0.396622 0.461728 -0.024573 -0.046146 11 H 0.001089 -0.000009 0.392402 -0.024573 0.478579 -0.049495 12 C 0.057170 -0.005134 0.439453 -0.046146 -0.049495 5.343554 13 H -0.010061 -0.000223 -0.046145 -0.002517 0.002163 0.396626 14 H -0.010771 -0.000034 -0.049500 0.002164 -0.002414 0.392401 15 H 0.400320 -0.024170 -0.004675 0.000012 0.000160 -0.018152 16 H -0.000044 -0.000035 -0.018159 0.000591 -0.001612 -0.004678 13 14 15 16 1 C 0.000717 0.000116 0.000360 -0.053647 2 C -0.003434 0.000491 -0.053647 0.000360 3 H 0.000006 0.000001 0.000042 0.001903 4 H 0.000067 -0.000006 0.001903 0.000042 5 C 0.000841 0.001089 -0.000045 0.400320 6 H -0.000011 -0.000009 -0.000035 -0.024168 7 C -0.010061 -0.010771 0.400320 -0.000044 8 H -0.000223 -0.000034 -0.024170 -0.000035 9 C -0.046145 -0.049500 -0.004675 -0.018159 10 H -0.002517 0.002164 0.000012 0.000591 11 H 0.002163 -0.002414 0.000160 -0.001612 12 C 0.396626 0.392401 -0.018152 -0.004678 13 H 0.461718 -0.024574 0.000590 0.000012 14 H -0.024574 0.478598 -0.001611 0.000160 15 H 0.000590 -0.001611 0.464859 0.004264 16 H 0.000012 0.000160 0.004264 0.464864 Mulliken charges: 1 1 C -0.244188 2 C -0.244222 3 H 0.219791 4 H 0.219796 5 C -0.418254 6 H 0.213011 7 C -0.418229 8 H 0.213011 9 C -0.438317 10 H 0.224222 11 H 0.213921 12 C -0.438321 13 H 0.224224 14 H 0.213899 15 H 0.229827 16 H 0.229829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024398 2 C -0.024426 5 C 0.024587 7 C 0.024609 9 C -0.000174 12 C -0.000198 APT charges: 1 1 C -0.109180 2 C -0.109150 3 H 0.029479 4 H 0.029485 5 C 0.065754 6 H 0.016407 7 C 0.065758 8 H 0.016398 9 C -0.048032 10 H 0.009102 11 H 0.023928 12 C -0.048091 13 H 0.009126 14 H 0.023897 15 H 0.012567 16 H 0.012553 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.079701 2 C -0.079665 5 C 0.094714 7 C 0.094723 9 C -0.015003 12 C -0.015068 Electronic spatial extent (au): = 597.2445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5721 Y= 0.0000 Z= 0.0644 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4383 YY= -35.8790 ZZ= -37.4490 XY= -0.0009 XZ= -3.1317 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8495 YY= 2.7098 ZZ= 1.1398 XY= -0.0009 XZ= -3.1317 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5902 YYY= -0.0002 ZZZ= 0.4234 XYY= -1.5841 XXY= 0.0009 XXZ= -2.4921 XZZ= -1.1434 YZZ= -0.0004 YYZ= -1.1564 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1695 YYYY= -301.8767 ZZZZ= -99.5433 XXXY= -0.0066 XXXZ= -20.6203 YYYX= -0.0023 YYYZ= 0.0007 ZZZX= -4.3657 ZZZY= -0.0019 XXYY= -119.1910 XXZZ= -80.2020 YYZZ= -69.6707 XXYZ= 0.0001 YYXZ= -5.4956 ZZXY= 0.0005 N-N= 2.275537230857D+02 E-N=-9.934078253744D+02 KE= 2.311841209715D+02 Exact polarizability: 65.867 -0.001 73.838 -7.844 -0.001 45.330 Approx polarizability: 63.463 0.000 72.914 -9.113 -0.002 42.210 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 --- -818.4411 -1.9209 -0.0008 -0.0008 -0.0003 1.4234 Low frequencies --- 2.1758 166.5618 284.3966 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8823210 2.3419948 1.2186809 Diagonal vibrational hyperpolarizability: -62.9570246 -0.0035843 4.2555223 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 -- -818.4411 166.5618 284.3966 Red. masses -- 7.0061 2.0104 4.4040 Frc consts -- 2.7651 0.0329 0.2099 IR Inten -- 9.3098 0.6926 1.1441 Raman Activ -- 185.8899 0.1519 5.9204 Depolar (P) -- 0.4422 0.7500 0.7500 Depolar (U) -- 0.6132 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.04 -0.01 0.02 0.05 0.12 0.05 0.06 2 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 -0.12 0.05 -0.06 3 1 -0.12 0.00 -0.09 0.00 0.09 0.10 0.23 0.02 0.11 4 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 0.02 -0.11 5 6 0.33 0.09 0.08 -0.05 -0.04 0.06 0.24 0.15 0.09 6 1 0.11 0.06 0.02 -0.05 -0.03 0.14 0.35 0.16 0.11 7 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 -0.24 0.15 -0.09 8 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 -0.35 0.16 -0.11 9 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 -0.06 -0.19 -0.07 10 1 0.20 0.02 0.05 0.21 -0.23 -0.30 0.04 -0.26 -0.09 11 1 0.20 0.04 0.09 0.04 0.27 -0.36 -0.03 -0.13 -0.11 12 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 0.06 -0.19 0.07 13 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 -0.04 -0.26 0.09 14 1 0.20 -0.04 0.09 -0.04 0.27 0.36 0.03 -0.13 0.11 15 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 -0.06 0.12 -0.02 16 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 0.06 0.12 0.02 4 5 6 A A A Frequencies -- 324.4395 426.8501 476.4307 Red. masses -- 2.7558 2.5597 2.6361 Frc consts -- 0.1709 0.2748 0.3525 IR Inten -- 0.5653 0.2495 2.9916 Raman Activ -- 10.2409 8.2751 7.0837 Depolar (P) -- 0.6208 0.7172 0.7500 Depolar (U) -- 0.7660 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 0.05 -0.07 2 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 0.05 0.07 3 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 -0.21 0.02 -0.21 4 1 0.37 0.03 0.22 -0.16 0.12 -0.07 0.21 0.02 0.21 5 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 0.04 0.03 0.03 6 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 -0.14 0.01 -0.05 7 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 -0.04 0.03 -0.03 8 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 0.14 0.01 0.05 9 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 -0.08 0.06 10 1 -0.26 0.00 0.05 0.09 -0.01 0.01 0.33 -0.07 0.09 11 1 0.00 0.00 0.15 0.05 -0.01 -0.01 0.29 -0.01 0.05 12 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 -0.08 -0.06 13 1 -0.26 0.00 0.05 0.09 0.01 0.01 -0.33 -0.07 -0.09 14 1 0.00 0.00 0.15 0.05 0.01 -0.01 -0.29 -0.01 -0.05 15 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.30 0.05 -0.13 16 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.30 0.05 0.13 7 8 9 A A A Frequencies -- 567.4871 668.8410 730.7318 Red. masses -- 2.6460 2.0083 1.1030 Frc consts -- 0.5021 0.5293 0.3470 IR Inten -- 0.5511 0.2283 4.0964 Raman Activ -- 6.5071 1.1970 15.1414 Depolar (P) -- 0.7500 0.7500 0.5995 Depolar (U) -- 0.8571 0.8571 0.7496 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.14 0.11 0.11 -0.10 -0.02 0.00 0.02 2 6 -0.13 0.00 -0.14 -0.11 0.11 0.10 -0.02 0.00 0.02 3 1 0.37 0.05 0.34 0.24 0.02 -0.07 -0.04 0.00 0.01 4 1 -0.37 0.05 -0.34 -0.24 0.02 0.07 -0.04 0.00 0.01 5 6 -0.09 0.02 -0.09 0.02 -0.07 -0.07 0.00 0.00 0.01 6 1 0.01 0.03 -0.15 -0.11 -0.04 0.33 0.00 0.00 0.06 7 6 0.09 0.02 0.09 -0.02 -0.07 0.07 0.00 0.00 0.01 8 1 -0.01 0.03 0.15 0.11 -0.04 -0.33 0.00 0.00 0.06 9 6 0.13 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 10 1 0.09 0.00 0.08 -0.03 0.00 0.00 -0.43 0.09 -0.05 11 1 0.14 -0.05 0.08 0.03 -0.01 0.03 0.45 -0.09 0.27 12 6 -0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 13 1 -0.09 0.00 -0.08 0.03 0.00 0.00 -0.43 -0.09 -0.05 14 1 -0.14 -0.05 -0.08 -0.03 -0.01 -0.03 0.45 0.09 0.27 15 1 0.28 0.14 0.10 -0.06 -0.47 0.22 -0.05 0.05 -0.02 16 1 -0.28 0.14 -0.10 0.06 -0.47 -0.22 -0.05 -0.05 -0.02 10 11 12 A A A Frequencies -- 789.5491 867.8405 896.4248 Red. masses -- 1.2068 1.2976 1.4426 Frc consts -- 0.4432 0.5758 0.6830 IR Inten -- 45.8178 0.7210 1.1298 Raman Activ -- 9.6629 107.6425 4.5550 Depolar (P) -- 0.6669 0.2147 0.7500 Depolar (U) -- 0.8001 0.3535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 -0.04 0.04 0.01 -0.11 -0.03 -0.05 2 6 -0.06 0.01 -0.04 -0.04 -0.04 0.01 0.11 -0.03 0.05 3 1 0.37 0.04 0.29 0.04 0.04 0.07 0.09 0.01 0.12 4 1 0.37 -0.04 0.29 0.04 -0.04 0.07 -0.09 0.01 -0.12 5 6 0.01 0.05 0.00 -0.02 -0.02 -0.05 -0.02 0.04 -0.02 6 1 0.36 0.11 0.29 -0.24 -0.04 -0.04 0.44 0.11 0.32 7 6 0.01 -0.05 0.00 -0.02 0.02 -0.05 0.02 0.04 0.02 8 1 0.36 -0.11 0.29 -0.24 0.04 -0.04 -0.44 0.11 -0.32 9 6 0.01 0.01 0.01 0.05 -0.06 0.04 0.04 -0.02 0.01 10 1 -0.02 0.00 0.00 0.38 -0.06 0.09 -0.01 0.02 0.03 11 1 -0.06 -0.01 -0.02 0.27 0.09 0.07 0.11 -0.02 0.05 12 6 0.01 -0.01 0.01 0.05 0.06 0.04 -0.04 -0.02 -0.01 13 1 -0.02 0.00 0.00 0.38 0.06 0.09 0.01 0.02 -0.03 14 1 -0.06 0.01 -0.02 0.27 -0.09 0.07 -0.11 -0.02 -0.05 15 1 -0.14 0.09 -0.11 -0.32 0.17 -0.21 0.29 -0.13 0.18 16 1 -0.14 -0.09 -0.11 -0.32 -0.17 -0.21 -0.29 -0.13 -0.18 13 14 15 A A A Frequencies -- 966.5535 1045.2431 1090.3280 Red. masses -- 1.0262 1.7383 1.2143 Frc consts -- 0.5648 1.1190 0.8506 IR Inten -- 0.4611 16.8415 18.8171 Raman Activ -- 7.3620 11.3160 6.4974 Depolar (P) -- 0.6252 0.0495 0.1019 Depolar (U) -- 0.7694 0.0943 0.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 2 6 0.00 0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 3 1 -0.02 -0.01 -0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 4 1 -0.02 0.01 -0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 5 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 6 1 0.06 0.01 0.02 -0.33 0.15 0.42 0.38 0.03 0.18 7 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 8 1 0.06 -0.01 0.02 -0.33 -0.15 0.42 0.38 -0.03 0.18 9 6 -0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.02 10 1 -0.09 -0.42 -0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 11 1 0.18 0.43 -0.15 -0.10 -0.01 -0.05 -0.07 -0.03 -0.02 12 6 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 0.00 0.02 13 1 -0.09 0.42 -0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 14 1 0.18 -0.43 -0.15 -0.10 0.01 -0.05 -0.07 0.03 -0.02 15 1 0.04 -0.01 0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 16 1 0.04 0.01 0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 16 17 18 A A A Frequencies -- 1097.9601 1115.9867 1145.9461 Red. masses -- 1.1650 1.1513 1.2007 Frc consts -- 0.8275 0.8448 0.9290 IR Inten -- 15.9735 0.6155 12.5496 Raman Activ -- 1.8853 0.4118 0.8701 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.03 0.00 -0.04 -0.06 0.00 -0.06 2 6 0.02 0.00 0.00 0.03 0.00 0.04 0.06 0.00 0.06 3 1 -0.03 0.04 0.02 0.20 0.02 0.14 0.43 0.09 0.34 4 1 0.03 0.04 -0.02 -0.20 0.02 -0.14 -0.43 0.09 -0.34 5 6 0.05 0.00 0.02 0.01 0.00 0.00 0.01 -0.02 0.02 6 1 -0.27 -0.04 -0.16 -0.09 -0.02 -0.08 -0.12 -0.04 -0.14 7 6 -0.05 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.02 8 1 0.27 -0.04 0.16 0.09 -0.02 0.08 0.12 -0.04 0.14 9 6 -0.05 -0.01 -0.04 -0.04 0.00 0.05 0.02 0.01 -0.02 10 1 0.13 0.11 0.06 0.54 0.00 0.12 -0.25 -0.01 -0.07 11 1 0.44 0.08 0.21 -0.28 0.07 -0.16 0.08 -0.02 0.04 12 6 0.05 -0.01 0.04 0.04 0.00 -0.05 -0.02 0.01 0.02 13 1 -0.13 0.11 -0.06 -0.54 0.00 -0.12 0.25 -0.01 0.07 14 1 -0.44 0.08 -0.21 0.28 0.07 0.16 -0.08 -0.02 -0.04 15 1 0.30 -0.07 0.13 0.06 0.00 0.02 -0.20 0.09 -0.13 16 1 -0.30 -0.07 -0.13 -0.06 0.00 -0.02 0.20 0.09 0.13 19 20 21 A A A Frequencies -- 1176.3049 1176.5768 1213.3399 Red. masses -- 1.3113 1.1832 1.4726 Frc consts -- 1.0690 0.9651 1.2773 IR Inten -- 0.5836 59.2977 1.0166 Raman Activ -- 0.7631 1.2872 12.8706 Depolar (P) -- 0.7471 0.5378 0.1319 Depolar (U) -- 0.8552 0.6995 0.2331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.00 0.01 -0.03 0.07 0.08 -0.05 2 6 0.01 -0.01 0.02 0.01 -0.01 -0.02 0.07 -0.08 -0.05 3 1 -0.02 -0.04 -0.04 -0.05 0.14 0.02 -0.17 0.46 0.02 4 1 0.03 -0.02 0.04 -0.05 -0.14 0.02 -0.17 -0.46 0.02 5 6 0.06 0.02 0.04 0.05 0.00 0.05 -0.07 0.01 0.04 6 1 -0.27 -0.02 -0.09 -0.15 -0.05 -0.18 0.28 0.04 -0.01 7 6 -0.07 0.02 -0.04 0.04 0.01 0.04 -0.07 -0.01 0.04 8 1 0.29 -0.03 0.12 -0.11 0.04 -0.16 0.28 -0.04 -0.01 9 6 0.07 0.02 0.03 0.05 -0.01 0.03 -0.02 0.01 -0.01 10 1 -0.23 -0.06 -0.06 -0.33 -0.14 -0.10 0.12 0.06 0.05 11 1 -0.29 -0.10 -0.12 -0.30 -0.11 -0.12 0.14 0.06 0.06 12 6 -0.08 0.02 -0.03 0.04 0.01 0.02 -0.02 -0.01 -0.01 13 1 0.29 -0.09 0.08 -0.29 0.13 -0.09 0.12 -0.06 0.04 14 1 0.34 -0.11 0.14 -0.25 0.10 -0.10 0.14 -0.06 0.06 15 1 0.43 -0.08 0.17 -0.40 -0.03 -0.10 -0.17 -0.26 0.11 16 1 -0.35 -0.09 -0.15 -0.46 0.02 -0.12 -0.17 0.26 0.11 22 23 24 A A A Frequencies -- 1230.9406 1349.8119 1387.0682 Red. masses -- 1.5184 1.8537 1.5028 Frc consts -- 1.3555 1.9899 1.7035 IR Inten -- 0.4111 0.6848 0.0016 Raman Activ -- 5.5548 41.4098 1.6344 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2618 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.03 0.02 -0.05 -0.03 -0.04 -0.01 0.06 2 6 -0.01 0.08 0.03 0.02 0.05 -0.03 0.04 -0.01 -0.06 3 1 -0.15 0.34 0.03 0.06 -0.20 -0.11 -0.15 0.24 0.16 4 1 0.15 0.34 -0.03 0.06 0.20 -0.11 0.15 0.24 -0.16 5 6 0.04 -0.12 -0.01 0.02 0.02 0.05 0.05 0.01 -0.06 6 1 0.39 -0.13 -0.31 -0.15 0.00 -0.03 -0.06 0.00 -0.02 7 6 -0.04 -0.12 0.01 0.02 -0.02 0.05 -0.05 0.01 0.06 8 1 -0.39 -0.13 0.31 -0.15 0.00 -0.03 0.06 0.00 0.02 9 6 0.01 0.00 0.01 -0.02 0.18 0.00 -0.03 0.00 0.10 10 1 -0.02 -0.01 0.00 0.05 0.36 0.09 -0.10 -0.36 -0.13 11 1 -0.04 -0.01 -0.02 0.11 0.35 -0.02 0.09 0.35 -0.07 12 6 -0.01 0.00 -0.01 -0.02 -0.18 0.00 0.03 0.00 -0.10 13 1 0.02 -0.01 0.00 0.05 -0.36 0.09 0.10 -0.36 0.13 14 1 0.04 -0.01 0.02 0.11 -0.35 -0.02 -0.09 0.35 0.07 15 1 0.21 0.18 -0.01 -0.32 -0.01 -0.07 -0.17 -0.21 0.11 16 1 -0.21 0.18 0.01 -0.32 0.01 -0.07 0.17 -0.21 -0.11 25 26 27 A A A Frequencies -- 1401.4009 1438.6699 1597.4676 Red. masses -- 1.4782 1.5597 1.2299 Frc consts -- 1.7105 1.9020 1.8492 IR Inten -- 0.0237 0.4904 2.9578 Raman Activ -- 4.8421 5.4984 5.3717 Depolar (P) -- 0.7500 0.3035 0.7500 Depolar (U) -- 0.8571 0.4657 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.07 -0.06 0.04 0.07 -0.05 0.06 0.06 2 6 -0.04 0.01 0.07 -0.06 -0.04 0.07 0.05 0.06 -0.06 3 1 0.16 -0.27 -0.17 -0.21 0.44 0.23 0.13 -0.37 -0.10 4 1 -0.16 -0.27 0.17 -0.21 -0.44 0.23 -0.13 -0.37 0.10 5 6 -0.05 -0.01 0.07 0.06 -0.01 -0.07 -0.01 0.00 0.02 6 1 0.06 0.00 0.01 -0.02 -0.03 -0.08 0.20 -0.04 -0.38 7 6 0.05 -0.01 -0.07 0.06 0.01 -0.07 0.01 0.00 -0.02 8 1 -0.06 0.00 -0.01 -0.02 0.03 -0.08 -0.20 -0.04 0.38 9 6 -0.03 0.00 0.08 0.01 0.09 0.01 0.00 0.00 0.00 10 1 -0.08 -0.30 -0.10 -0.09 0.16 0.02 -0.01 0.01 0.00 11 1 0.17 0.33 -0.03 -0.07 0.15 -0.08 -0.01 0.00 -0.01 12 6 0.03 0.00 -0.08 0.01 -0.09 0.01 0.00 0.00 0.00 13 1 0.08 -0.30 0.10 -0.09 -0.16 0.02 0.01 0.01 0.00 14 1 -0.17 0.33 0.03 -0.07 -0.15 -0.08 0.01 0.00 0.01 15 1 0.21 0.21 -0.11 0.22 0.21 -0.11 -0.10 -0.34 0.09 16 1 -0.21 0.21 0.11 0.22 -0.21 -0.11 0.10 -0.34 -0.09 28 29 30 A A A Frequencies -- 1633.1261 1634.1365 1690.4254 Red. masses -- 1.1065 1.8247 1.2488 Frc consts -- 1.7388 2.8710 2.1024 IR Inten -- 2.7750 7.5475 3.6963 Raman Activ -- 4.4655 11.7887 12.2641 Depolar (P) -- 0.7500 0.4572 0.5177 Depolar (U) -- 0.8571 0.6275 0.6822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.18 0.02 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.03 -0.18 0.02 0.01 0.01 -0.01 3 1 0.01 -0.01 0.00 0.20 -0.31 -0.16 -0.01 0.02 -0.01 4 1 -0.01 -0.01 0.00 0.20 0.31 -0.16 -0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 -0.03 -0.04 0.02 -0.02 0.04 0.04 6 1 0.01 0.00 0.00 0.26 -0.06 -0.33 0.13 0.00 -0.31 7 6 0.00 0.00 0.00 -0.03 0.04 0.02 -0.02 -0.04 0.04 8 1 -0.01 0.00 0.00 0.26 0.06 -0.33 0.13 0.00 -0.31 9 6 -0.01 0.07 0.00 0.02 -0.01 0.01 -0.02 0.08 -0.01 10 1 0.19 -0.40 -0.24 -0.13 0.15 0.07 0.17 -0.26 -0.18 11 1 0.01 -0.38 0.31 -0.05 0.15 -0.14 0.02 -0.25 0.25 12 6 0.01 0.07 0.00 0.02 0.01 0.01 -0.02 -0.08 -0.01 13 1 -0.19 -0.40 0.24 -0.13 -0.15 0.07 0.17 0.26 -0.18 14 1 -0.01 -0.38 -0.31 -0.05 -0.15 -0.14 0.02 0.25 0.25 15 1 0.00 0.00 0.00 0.07 0.16 0.00 0.04 0.34 -0.09 16 1 0.00 0.00 0.00 0.07 -0.16 0.00 0.04 -0.34 -0.09 31 32 33 A A A Frequencies -- 1724.7878 1736.3284 3315.6470 Red. masses -- 1.8404 2.0134 1.0595 Frc consts -- 3.2257 3.5763 6.8627 IR Inten -- 2.7503 2.7271 1.9100 Raman Activ -- 16.6306 9.1914 7.4198 Depolar (P) -- 0.7300 0.7500 0.7500 Depolar (U) -- 0.8439 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 -0.03 -0.09 0.09 0.09 -0.01 -0.01 0.02 2 6 0.04 0.11 -0.03 0.09 0.09 -0.09 0.01 -0.01 -0.02 3 1 -0.08 0.12 0.04 0.10 -0.36 -0.05 0.15 0.14 -0.21 4 1 -0.07 -0.12 0.04 -0.10 -0.36 0.05 -0.15 0.14 0.21 5 6 -0.05 0.07 0.05 0.08 -0.08 -0.09 -0.01 0.02 0.01 6 1 0.10 0.05 -0.26 -0.16 -0.07 0.34 0.02 -0.30 0.04 7 6 -0.05 -0.07 0.05 -0.08 -0.09 0.09 0.01 0.02 -0.01 8 1 0.10 -0.05 -0.26 0.16 -0.07 -0.34 -0.02 -0.30 -0.04 9 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 10 1 -0.11 0.23 0.19 -0.01 0.00 0.00 0.04 0.14 -0.25 11 1 0.04 0.22 -0.21 -0.02 0.00 -0.01 -0.21 0.22 0.34 12 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 13 1 -0.11 -0.23 0.19 0.01 0.00 0.00 -0.04 0.14 0.25 14 1 0.04 -0.22 -0.21 0.02 0.00 0.01 0.21 0.22 -0.34 15 1 0.07 0.38 -0.09 0.07 0.39 -0.05 -0.05 0.07 0.16 16 1 0.07 -0.38 -0.09 -0.07 0.39 0.05 0.05 0.07 -0.16 34 35 36 A A A Frequencies -- 3319.2497 3323.5601 3331.7285 Red. masses -- 1.0706 1.0626 1.0704 Frc consts -- 6.9498 6.9158 7.0009 IR Inten -- 0.8277 11.1023 32.0892 Raman Activ -- 73.5243 77.0237 8.0121 Depolar (P) -- 0.7500 0.5747 0.7500 Depolar (U) -- 0.8571 0.7299 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 0.02 2 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 3 1 -0.26 -0.24 0.38 -0.13 -0.12 0.19 0.18 0.17 -0.26 4 1 0.26 -0.24 -0.37 -0.13 0.12 0.19 -0.18 0.17 0.26 5 6 0.00 -0.02 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 6 1 -0.01 0.21 -0.03 -0.04 0.54 -0.07 -0.03 0.46 -0.06 7 6 0.00 -0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 8 1 0.01 0.21 0.03 -0.04 -0.54 -0.07 0.03 0.46 0.06 9 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.03 0.11 -0.20 -0.01 -0.05 0.08 0.01 0.05 -0.09 11 1 -0.16 0.18 0.27 0.07 -0.07 -0.11 -0.07 0.07 0.11 12 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.03 0.11 0.20 -0.01 0.05 0.08 -0.01 0.05 0.09 14 1 0.16 0.18 -0.27 0.07 0.07 -0.11 0.07 0.07 -0.11 15 1 0.02 -0.02 -0.04 -0.10 0.13 0.29 0.11 -0.13 -0.31 16 1 -0.02 -0.02 0.05 -0.10 -0.13 0.29 -0.11 -0.13 0.31 37 38 39 A A A Frequencies -- 3334.7995 3348.0832 3395.5574 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9807 7.1995 7.5509 IR Inten -- 12.9235 14.2333 0.4524 Raman Activ -- 127.8061 227.5679 57.8602 Depolar (P) -- 0.0865 0.1186 0.7500 Depolar (U) -- 0.1592 0.2120 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.03 -0.04 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 3 1 0.06 0.06 -0.09 -0.32 -0.30 0.46 0.02 0.02 -0.02 4 1 0.06 -0.06 -0.09 -0.32 0.30 0.46 -0.02 0.02 0.02 5 6 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 6 1 0.01 -0.13 0.01 0.01 -0.19 0.02 -0.01 0.14 -0.01 7 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 8 1 0.01 0.13 0.01 0.01 0.19 0.02 0.01 0.14 0.01 9 6 -0.02 0.05 0.01 0.00 0.00 0.00 0.02 0.01 -0.06 10 1 -0.05 -0.19 0.34 0.00 -0.02 0.04 -0.06 -0.29 0.49 11 1 0.26 -0.27 -0.41 0.02 -0.02 -0.04 -0.16 0.17 0.25 12 6 -0.02 -0.05 0.01 0.00 0.00 0.00 -0.02 0.01 0.06 13 1 -0.05 0.19 0.34 0.00 0.02 0.04 0.06 -0.29 -0.49 14 1 0.26 0.27 -0.41 0.02 0.03 -0.04 0.16 0.17 -0.25 15 1 0.01 -0.02 -0.04 0.07 -0.09 -0.21 -0.06 0.06 0.17 16 1 0.01 0.02 -0.04 0.07 0.09 -0.21 0.06 0.06 -0.16 40 41 42 A A A Frequencies -- 3408.3551 3408.9951 3425.5308 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6126 7.6131 7.7085 IR Inten -- 12.8804 4.7754 20.2443 Raman Activ -- 14.1783 80.8978 37.7607 Depolar (P) -- 0.7500 0.7159 0.6934 Depolar (U) -- 0.8571 0.8345 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.04 0.03 -0.06 0.05 0.05 -0.08 0.01 0.01 -0.01 4 1 -0.04 0.04 0.06 0.05 -0.05 -0.07 0.01 -0.01 -0.01 5 6 -0.01 -0.04 0.04 -0.01 -0.05 0.05 0.00 -0.01 0.01 6 1 -0.03 0.35 -0.03 -0.03 0.38 -0.04 -0.01 0.08 -0.01 7 6 0.01 -0.05 -0.05 -0.01 0.05 0.04 0.00 0.01 0.01 8 1 0.03 0.36 0.03 -0.03 -0.37 -0.04 -0.01 -0.08 -0.01 9 6 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.02 -0.01 0.06 10 1 0.02 0.09 -0.16 -0.02 -0.07 0.12 0.06 0.29 -0.48 11 1 0.07 -0.07 -0.11 -0.03 0.04 0.05 0.18 -0.20 -0.28 12 6 0.01 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.01 0.06 13 1 -0.02 0.09 0.16 -0.02 0.08 0.12 0.06 -0.29 -0.48 14 1 -0.07 -0.07 0.10 -0.03 -0.04 0.05 0.18 0.20 -0.28 15 1 -0.17 0.20 0.50 0.17 -0.19 -0.49 0.04 -0.05 -0.12 16 1 0.16 0.19 -0.48 0.17 0.20 -0.51 0.04 0.05 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 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 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 -- 405.98318 497.97963 766.50771 X 0.99975 -0.00002 -0.02224 Y 0.00002 1.00000 -0.00001 Z 0.02224 0.00000 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21334 0.17393 0.11300 Rotational constants (GHZ): 4.44536 3.62413 2.35450 1 imaginary frequencies ignored. Zero-point vibrational energy 398736.0 (Joules/Mol) 95.30020 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.64 409.18 466.80 614.14 685.48 (Kelvin) 816.49 962.31 1051.36 1135.98 1248.63 1289.75 1390.65 1503.87 1568.74 1579.72 1605.65 1648.76 1692.44 1692.83 1745.72 1771.05 1942.08 1995.68 2016.30 2069.92 2298.40 2349.70 2351.16 2432.14 2481.58 2498.19 4770.47 4775.65 4781.86 4793.61 4798.03 4817.14 4885.44 4903.86 4904.78 4928.57 Zero-point correction= 0.151871 (Hartree/Particle) Thermal correction to Energy= 0.157559 Thermal correction to Enthalpy= 0.158503 Thermal correction to Gibbs Free Energy= 0.122930 Sum of electronic and zero-point Energies= -231.451338 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444706 Sum of electronic and thermal Free Energies= -231.480278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.870 21.703 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.741 9.198 Vibration 1 0.624 1.884 2.474 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285842D-56 -56.543874 -130.197080 Total V=0 0.204916D+14 13.311577 30.651038 Vib (Bot) 0.694008D-69 -69.158635 -159.243643 Vib (Bot) 1 0.121126D+01 0.083238 0.191663 Vib (Bot) 2 0.674457D+00 -0.171046 -0.393848 Vib (Bot) 3 0.577862D+00 -0.238176 -0.548420 Vib (Bot) 4 0.409198D+00 -0.388067 -0.893557 Vib (Bot) 5 0.352114D+00 -0.453317 -1.043802 Vib (Bot) 6 0.271878D+00 -0.565626 -1.302402 Vib (V=0) 0.497525D+01 0.696815 1.604475 Vib (V=0) 1 0.181040D+01 0.257775 0.593549 Vib (V=0) 2 0.133958D+01 0.126968 0.292355 Vib (V=0) 3 0.126415D+01 0.101798 0.234400 Vib (V=0) 4 0.114610D+01 0.059222 0.136363 Vib (V=0) 5 0.111154D+01 0.045926 0.105748 Vib (V=0) 6 0.106914D+01 0.029034 0.066852 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140917D+06 5.148964 11.855929 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007131 -0.000001501 -0.000003966 2 6 0.000005097 0.000014710 -0.000009022 3 1 0.000001720 -0.000002674 0.000001204 4 1 -0.000002824 0.000000146 -0.000002478 5 6 0.000008792 -0.000013115 -0.000004841 6 1 -0.000004779 0.000000327 0.000005526 7 6 -0.000017065 0.000001263 0.000004521 8 1 0.000006382 -0.000002159 0.000006670 9 6 0.000007707 -0.000011329 -0.000000698 10 1 -0.000007767 0.000000167 -0.000000468 11 1 -0.000004012 -0.000003299 -0.000001706 12 6 0.000010509 0.000012016 0.000003644 13 1 -0.000002595 0.000000741 -0.000000596 14 1 -0.000006832 0.000001200 -0.000003677 15 1 0.000000148 0.000002354 0.000001233 16 1 -0.000001613 0.000001153 0.000004653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017065 RMS 0.000006118 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 --- -0.26198 0.00211 0.00957 0.01141 0.01491 Eigenvalues --- 0.01918 0.02704 0.02764 0.03277 0.03712 Eigenvalues --- 0.03934 0.04352 0.04378 0.05253 0.06608 Eigenvalues --- 0.07732 0.08199 0.08907 0.10385 0.12683 Eigenvalues --- 0.13866 0.16145 0.16952 0.18490 0.18698 Eigenvalues --- 0.19958 0.21577 0.28128 0.30784 0.33592 Eigenvalues --- 0.44748 0.58446 0.64461 0.81057 0.85991 Eigenvalues --- 0.97747 1.02700 1.11862 1.12738 1.19719 Eigenvalues --- 1.36937 1.41085 Eigenvalue 1 is -2.62D-01 should be greater than 0.000000 Eigenvector: X12 X9 X5 X7 Y9 1 0.44420 0.44417 -0.43107 -0.43107 0.16927 Y12 Z9 Z12 Y1 Y2 1 -0.16914 0.15112 0.15108 -0.12445 0.12445 Angle between quadratic step and forces= 73.10 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000000 -0.000011 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.44467 0.00001 0.00000 0.00006 0.00007 2.44474 Y1 1.31791 0.00000 0.00000 -0.00004 -0.00004 1.31787 Z1 -0.54904 0.00000 0.00000 -0.00013 -0.00014 -0.54918 X2 2.44513 0.00001 0.00000 -0.00006 -0.00006 2.44508 Y2 -1.31722 0.00001 0.00000 -0.00001 -0.00001 -1.31723 Z2 -0.54914 -0.00001 0.00000 -0.00004 -0.00005 -0.54919 X3 3.45638 0.00000 0.00000 0.00007 0.00008 3.45646 Y3 2.27991 0.00000 0.00000 -0.00009 -0.00010 2.27981 Z3 -2.02340 0.00000 0.00000 -0.00015 -0.00017 -2.02357 X4 3.45724 0.00000 0.00000 -0.00019 -0.00019 3.45705 Y4 -2.27873 0.00000 0.00000 -0.00016 -0.00017 -2.27890 Z4 -2.02355 0.00000 0.00000 -0.00002 -0.00004 -2.02359 X5 0.80816 0.00001 0.00000 0.00013 0.00014 0.80830 Y5 2.66933 -0.00001 0.00000 -0.00005 -0.00005 2.66929 Z5 0.93361 0.00000 0.00000 -0.00003 -0.00004 0.93357 X6 0.67378 0.00000 0.00000 0.00009 0.00011 0.67389 Y6 4.68365 0.00000 0.00000 -0.00003 -0.00003 4.68362 Z6 0.71948 0.00001 0.00000 0.00012 0.00011 0.71959 X7 0.80910 -0.00002 0.00000 -0.00011 -0.00011 0.80899 Y7 -2.66926 0.00000 0.00000 0.00017 0.00017 -2.66909 Z7 0.93341 0.00000 0.00000 0.00015 0.00013 0.93354 X8 0.67502 0.00001 0.00000 0.00008 0.00008 0.67510 Y8 -4.68355 0.00000 0.00000 0.00011 0.00011 -4.68345 Z8 0.71899 0.00001 0.00000 0.00057 0.00055 0.71954 X9 -2.89084 0.00001 0.00000 -0.00006 -0.00005 -2.89088 Y9 1.29970 -0.00001 0.00000 -0.00004 -0.00003 1.29967 Z9 -0.43544 0.00000 0.00000 0.00013 0.00013 -0.43531 X10 -2.69076 -0.00001 0.00000 -0.00032 -0.00031 -2.69108 Y10 2.31047 0.00000 0.00000 0.00023 0.00023 2.31070 Z10 -2.17697 0.00000 0.00000 0.00026 0.00025 -2.17672 X11 -3.85083 0.00000 0.00000 -0.00016 -0.00014 -3.85097 Y11 2.30689 0.00000 0.00000 -0.00038 -0.00037 2.30653 Z11 1.04148 0.00000 0.00000 0.00030 0.00029 1.04178 X12 -2.89068 0.00001 0.00000 0.00012 0.00013 -2.89055 Y12 -1.30037 0.00001 0.00000 -0.00004 -0.00004 -1.30041 Z12 -0.43512 0.00000 0.00000 -0.00020 -0.00021 -0.43532 X13 -2.69072 0.00000 0.00000 0.00024 0.00023 -2.69048 Y13 -2.31160 0.00000 0.00000 0.00022 0.00023 -2.31137 Z13 -2.17639 0.00000 0.00000 -0.00034 -0.00035 -2.17674 X14 -3.85027 -0.00001 0.00000 -0.00011 -0.00011 -3.85037 Y14 -2.30727 0.00000 0.00000 -0.00026 -0.00025 -2.30753 Z14 1.04226 0.00000 0.00000 -0.00050 -0.00050 1.04176 X15 0.23380 0.00000 0.00000 -0.00006 -0.00005 0.23375 Y15 -1.97302 0.00000 0.00000 0.00044 0.00043 -1.97258 Z15 2.74415 0.00000 0.00000 0.00006 0.00005 2.74421 X16 0.23305 0.00000 0.00000 0.00017 0.00019 0.23324 Y16 1.97270 0.00000 0.00000 -0.00008 -0.00008 1.97262 Z16 2.74426 0.00000 0.00000 -0.00002 -0.00003 2.74422 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000555 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-9.279873D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RHF|3-21G|C6H10|MYH11|07-Nov-201 4|0||# freq hf/3-21g geom=connectivity||ii) freq||0,1|C,1.29366128,0.6 9740676,-0.29053728|C,1.29390888,-0.69704262,-0.29059338|H,1.82903964, 1.20647658,-1.07073666|H,1.82949312,-1.20585348,-1.07081624|C,0.427659 24,1.41255084,0.49404254|H,0.35655162,2.47847907,0.38073049|C,0.428158 79,-1.41251012,0.49393798|H,0.35720687,-2.47843049,0.38047207|C,-1.529 76467,0.68777203,-0.23042352|H,-1.42389134,1.22264564,-1.15200197|H,-2 .03776889,1.22075498,0.55113003|C,-1.52968006,-0.68812712,-0.23025349| H,-1.42386692,-1.22324568,-1.15169488|H,-2.03747423,-1.22095729,0.5515 3955|H,0.12372308,-1.04407677,1.45214326|H,0.12332638,1.04390884,1.452 1973||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6032086|RMSD=6.898e-0 09|RMSF=6.118e-006|ZeroPoint=0.1518705|Thermal=0.1575586|Dipole=-0.225 0719,0.0000164,0.025346|DipoleDeriv=-0.2479785,-0.1070298,-0.1728066,0 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Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 07 08:23:25 2014.