Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3808. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisat ionchairboat\IRC\51IRCFREQPART1QLOHF.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; --------------------- QLOHF51STRUCTUREPART1 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.19134 2.18663 -0.98605 H -0.30157 2.66496 -1.81078 H 1.25385 2.33183 -0.91726 C -0.46849 1.46006 -0.10988 H -1.53274 1.33383 -0.21474 C 0.15038 0.76075 1.07458 H -0.24616 1.18866 1.99171 H 1.22375 0.9187 1.07914 C -0.19134 -2.18663 -0.98605 H 0.30157 -2.66496 -1.81078 H -1.25385 -2.33183 -0.91726 C 0.46849 -1.46006 -0.10988 H 1.53274 -1.33383 -0.21474 C -0.15038 -0.76075 1.07458 H 0.24616 -1.18866 1.99171 H -1.22375 -0.9187 1.07914 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 0.191343 2.186626 -0.986047 2 1 0 -0.301569 2.664959 -1.810776 3 1 0 1.253853 2.331829 -0.917259 4 6 0 -0.468491 1.460059 -0.109879 5 1 0 -1.532739 1.333826 -0.214744 6 6 0 0.150380 0.760748 1.074581 7 1 0 -0.246158 1.188657 1.991712 8 1 0 1.223753 0.918704 1.079144 9 6 0 -0.191343 -2.186626 -0.986047 10 1 0 0.301569 -2.664959 -1.810776 11 1 0 -1.253853 -2.331829 -0.917259 12 6 0 0.468491 -1.460059 -0.109879 13 1 0 1.532739 -1.333826 -0.214744 14 6 0 -0.150380 -0.760748 1.074581 15 1 0 0.246158 -1.188657 1.991712 16 1 0 -1.223753 -0.918704 1.079144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073286 0.000000 3 H 1.074589 1.824468 0.000000 4 C 1.315656 2.091100 2.092442 0.000000 5 H 2.072351 2.415578 3.042143 1.076826 0.000000 6 C 2.506191 3.486483 2.766474 1.508305 2.196285 7 H 3.170867 4.079394 3.466841 2.130675 2.558283 8 H 2.634105 3.705084 2.446110 2.137880 3.073227 9 C 4.389963 4.922418 4.744445 3.760690 3.845494 10 H 4.922418 5.363935 5.164601 4.527893 4.679987 11 H 4.744445 5.164601 5.295120 3.955638 3.742770 12 C 3.760690 4.527893 3.955638 3.066761 3.438271 13 H 3.845494 4.679987 3.742770 3.438271 4.063683 14 C 3.612474 4.481474 3.937426 2.536951 2.821438 15 H 4.501398 5.441440 4.676685 3.455880 3.794185 16 H 3.988807 4.695178 4.548639 2.764545 2.616009 6 7 8 9 10 6 C 0.000000 7 H 1.086958 0.000000 8 H 1.084943 1.751084 0.000000 9 C 3.612474 4.501398 3.988807 0.000000 10 H 4.481474 5.441440 4.695178 1.073286 0.000000 11 H 3.937426 4.676685 4.548639 1.074589 1.824468 12 C 2.536951 3.455880 2.764545 1.315656 2.091100 13 H 2.821438 3.794185 2.616009 2.072351 2.415578 14 C 1.550936 2.156497 2.169981 2.506191 3.486483 15 H 2.156497 2.427755 2.495885 3.170867 4.079394 16 H 2.169981 2.495885 3.060450 2.634105 3.705084 11 12 13 14 15 11 H 0.000000 12 C 2.092442 0.000000 13 H 3.042143 1.076826 0.000000 14 C 2.766474 1.508305 2.196285 0.000000 15 H 3.466841 2.130675 2.558283 1.086958 0.000000 16 H 2.446110 2.137880 3.073227 1.084943 1.751084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128471 2.191219 -0.986047 2 1 0 -0.377974 2.655200 -1.810776 3 1 0 1.186373 2.366874 -0.917259 4 6 0 -0.510227 1.446003 -0.109879 5 1 0 -1.570411 1.289260 -0.214744 6 6 0 0.128471 0.764752 1.074581 7 1 0 -0.280191 1.181098 1.991712 8 1 0 1.196866 0.953467 1.079144 9 6 0 -0.128471 -2.191219 -0.986047 10 1 0 0.377974 -2.655200 -1.810776 11 1 0 -1.186373 -2.366874 -0.917259 12 6 0 0.510227 -1.446003 -0.109879 13 1 0 1.570411 -1.289260 -0.214744 14 6 0 -0.128471 -0.764752 1.074581 15 1 0 0.280191 -1.181098 1.991712 16 1 0 -1.196866 -0.953467 1.079144 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7442986 2.1865404 1.7838402 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7344870670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691667016 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 symmetry-blocked form, NReq=5785819. 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= 1.61D+01 2.01D+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= 9.32D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 8.71D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.80D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.81D-08 4.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-09 1.12D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-13 1.77D-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= 1.75D+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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.08D-02 3.48D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 9.44D-04 5.54D-03. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.54D-05 8.41D-04. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.48D-07 7.94D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 9.79D-10 4.77D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 8.13D-12 3.95D-07. 20 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.77D-14 3.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 164 with 27 vectors. Isotropic polarizability for W= 0.000000 56.07 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16862 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09906 -1.04819 -0.97731 -0.86487 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59896 -0.55353 -0.52381 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46623 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28444 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33118 0.35711 0.36482 0.37661 Alpha virt. eigenvalues -- 0.38333 0.38903 0.44014 0.50065 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84679 0.90494 0.93239 Alpha virt. eigenvalues -- 0.94762 0.94782 1.01700 1.02381 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09193 1.12179 1.12277 1.14996 Alpha virt. eigenvalues -- 1.19762 1.23009 1.27927 1.30672 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40428 1.44115 Alpha virt. eigenvalues -- 1.46236 1.48701 1.62137 1.62821 1.65842 Alpha virt. eigenvalues -- 1.72964 1.76961 1.97845 2.18682 2.25561 Alpha virt. eigenvalues -- 2.49050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.396373 0.399978 0.549008 -0.040205 -0.078347 2 H 0.396373 0.467187 -0.021818 -0.051146 -0.002165 0.002631 3 H 0.399978 -0.021818 0.472001 -0.055068 0.002328 -0.001964 4 C 0.549008 -0.051146 -0.055068 5.266730 0.398152 0.267078 5 H -0.040205 -0.002165 0.002328 0.398152 0.461024 -0.041262 6 C -0.078347 0.002631 -0.001964 0.267078 -0.041262 5.458563 7 H 0.000534 -0.000064 0.000080 -0.048817 -0.000155 0.387692 8 H 0.001954 0.000056 0.002358 -0.050529 0.002267 0.391218 9 C -0.000064 0.000004 0.000000 0.000696 0.000060 0.000847 10 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 11 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 12 C 0.000696 0.000006 0.000027 0.001764 0.000186 -0.090281 13 H 0.000060 0.000001 0.000028 0.000186 0.000019 -0.000404 14 C 0.000847 -0.000071 0.000001 -0.090281 -0.000404 0.248461 15 H -0.000049 0.000001 0.000000 0.003921 -0.000024 -0.045017 16 H 0.000081 0.000001 0.000004 -0.001257 0.001945 -0.041182 7 8 9 10 11 12 1 C 0.000534 0.001954 -0.000064 0.000004 0.000000 0.000696 2 H -0.000064 0.000056 0.000004 0.000000 0.000000 0.000006 3 H 0.000080 0.002358 0.000000 0.000000 0.000000 0.000027 4 C -0.048817 -0.050529 0.000696 0.000006 0.000027 0.001764 5 H -0.000155 0.002267 0.000060 0.000001 0.000028 0.000186 6 C 0.387692 0.391218 0.000847 -0.000071 0.000001 -0.090281 7 H 0.503820 -0.023226 -0.000049 0.000001 0.000000 0.003921 8 H -0.023226 0.500998 0.000081 0.000001 0.000004 -0.001257 9 C -0.000049 0.000081 5.187656 0.396373 0.399978 0.549008 10 H 0.000001 0.000001 0.396373 0.467187 -0.021818 -0.051146 11 H 0.000000 0.000004 0.399978 -0.021818 0.472001 -0.055068 12 C 0.003921 -0.001257 0.549008 -0.051146 -0.055068 5.266730 13 H -0.000024 0.001945 -0.040205 -0.002165 0.002328 0.398152 14 C -0.045017 -0.041182 -0.078347 0.002631 -0.001964 0.267078 15 H -0.001408 -0.001292 0.000534 -0.000064 0.000080 -0.048817 16 H -0.001292 0.002906 0.001954 0.000056 0.002358 -0.050529 13 14 15 16 1 C 0.000060 0.000847 -0.000049 0.000081 2 H 0.000001 -0.000071 0.000001 0.000001 3 H 0.000028 0.000001 0.000000 0.000004 4 C 0.000186 -0.090281 0.003921 -0.001257 5 H 0.000019 -0.000404 -0.000024 0.001945 6 C -0.000404 0.248461 -0.045017 -0.041182 7 H -0.000024 -0.045017 -0.001408 -0.001292 8 H 0.001945 -0.041182 -0.001292 0.002906 9 C -0.040205 -0.078347 0.000534 0.001954 10 H -0.002165 0.002631 -0.000064 0.000056 11 H 0.002328 -0.001964 0.000080 0.002358 12 C 0.398152 0.267078 -0.048817 -0.050529 13 H 0.461024 -0.041262 -0.000155 0.002267 14 C -0.041262 5.458563 0.387692 0.391218 15 H -0.000155 0.387692 0.503820 -0.023226 16 H 0.002267 0.391218 -0.023226 0.500998 Mulliken charges: 1 1 C -0.418526 2 H 0.209004 3 H 0.202044 4 C -0.190468 5 H 0.218205 6 C -0.457962 7 H 0.224004 8 H 0.213699 9 C -0.418526 10 H 0.209004 11 H 0.202044 12 C -0.190468 13 H 0.218205 14 C -0.457962 15 H 0.224004 16 H 0.213699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007477 4 C 0.027737 6 C -0.020260 9 C -0.007477 12 C 0.027737 14 C -0.020260 APT charges: 1 1 C -0.133331 2 H 0.032796 3 H 0.035500 4 C 0.012782 5 H 0.013570 6 C 0.101876 7 H -0.042523 8 H -0.020670 9 C -0.133331 10 H 0.032796 11 H 0.035500 12 C 0.012782 13 H 0.013570 14 C 0.101876 15 H -0.042523 16 H -0.020670 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.065035 4 C 0.026352 6 C 0.038683 9 C -0.065035 12 C 0.026352 14 C 0.038683 Electronic spatial extent (au): = 735.8412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3804 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4074 YY= -41.6950 ZZ= -38.3906 XY= 0.7714 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4236 YY= -2.8640 ZZ= 0.4404 XY= 0.7714 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2383 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8915 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1934 XYZ= 0.5194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7668 YYYY= -710.6520 ZZZZ= -250.3103 XXXY= 11.0105 XXXZ= 0.0000 YYYX= 18.4304 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3879 XXZZ= -59.5144 YYZZ= -136.8266 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6533 N-N= 2.187344870670D+02 E-N=-9.757198494616D+02 KE= 2.312790639392D+02 Symmetry A KE= 1.166986219170D+02 Symmetry B KE= 1.145804420223D+02 Exact polarizability: 53.216 9.319 55.274 0.000 0.000 59.718 Approx polarizability: 49.805 8.859 40.915 0.000 0.000 50.334 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0903 0.0008 0.0008 0.1279 2.4512 2.5593 Low frequencies --- 63.5963 98.2281 113.3887 Diagonal vibrational polarizability: 0.7513287 4.0118103 2.1095105 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -89.4164218 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 B A Frequencies -- 63.5963 98.2281 113.3887 Red. masses -- 2.4689 2.2027 2.1787 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0310 0.0255 0.0133 Raman Activ -- 17.1709 6.2218 4.3531 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8511 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.21 0.11 -0.05 0.13 0.03 0.08 -0.11 0.00 2 1 0.07 0.21 0.08 -0.07 0.07 0.01 0.17 -0.23 -0.13 3 1 -0.02 0.41 0.29 -0.11 0.39 0.18 0.04 0.03 0.18 4 6 0.03 -0.01 -0.08 0.03 -0.12 -0.12 0.01 -0.13 -0.07 5 1 0.08 -0.20 -0.26 0.08 -0.37 -0.27 0.05 -0.27 -0.25 6 6 -0.02 0.00 -0.04 0.03 -0.02 -0.07 -0.10 0.02 0.07 7 1 -0.09 -0.01 -0.06 0.02 0.05 -0.10 -0.29 -0.01 -0.01 8 1 -0.03 0.04 0.03 0.03 -0.01 -0.08 -0.12 0.15 0.22 9 6 -0.03 -0.21 0.11 -0.05 0.13 -0.03 -0.08 0.11 0.00 10 1 -0.07 -0.21 0.08 -0.07 0.07 -0.01 -0.17 0.23 -0.13 11 1 0.02 -0.41 0.29 -0.11 0.39 -0.18 -0.04 -0.03 0.18 12 6 -0.03 0.01 -0.08 0.03 -0.12 0.12 -0.01 0.13 -0.07 13 1 -0.08 0.20 -0.26 0.08 -0.37 0.27 -0.05 0.27 -0.25 14 6 0.02 0.00 -0.04 0.03 -0.02 0.07 0.10 -0.02 0.07 15 1 0.09 0.01 -0.06 0.02 0.05 0.10 0.29 0.01 -0.01 16 1 0.03 -0.04 0.03 0.03 -0.01 0.08 0.12 -0.15 0.22 4 5 6 A B A Frequencies -- 289.7973 386.6302 465.5018 Red. masses -- 2.1464 1.7107 2.1416 Frc consts -- 0.1062 0.1507 0.2734 IR Inten -- 0.0334 2.8055 0.4528 Raman Activ -- 3.3563 2.1918 5.1110 Depolar (P) -- 0.7404 0.7500 0.1285 Depolar (U) -- 0.8508 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.02 -0.04 -0.03 -0.02 0.03 -0.07 0.11 2 1 0.18 0.18 0.04 -0.11 -0.30 -0.13 0.23 0.05 0.07 3 1 0.10 -0.25 0.03 -0.09 0.24 0.02 0.04 -0.20 0.31 4 6 -0.10 0.13 0.00 0.06 -0.03 0.06 -0.11 -0.08 -0.01 5 1 -0.14 0.36 0.03 0.11 -0.27 -0.04 -0.11 -0.07 -0.03 6 6 -0.14 0.03 -0.03 0.01 0.08 0.13 0.03 -0.04 -0.10 7 1 -0.27 -0.11 -0.03 -0.22 -0.07 0.09 0.28 0.02 -0.02 8 1 -0.17 0.20 0.08 -0.01 0.17 0.33 0.05 -0.10 -0.37 9 6 -0.06 -0.02 0.02 -0.04 -0.03 0.02 -0.03 0.07 0.11 10 1 -0.18 -0.18 0.04 -0.11 -0.30 0.13 -0.23 -0.05 0.07 11 1 -0.10 0.25 0.03 -0.09 0.24 -0.02 -0.04 0.20 0.31 12 6 0.10 -0.13 0.00 0.06 -0.03 -0.06 0.11 0.08 -0.01 13 1 0.14 -0.36 0.03 0.11 -0.27 0.04 0.11 0.07 -0.03 14 6 0.14 -0.03 -0.03 0.01 0.08 -0.13 -0.03 0.04 -0.10 15 1 0.27 0.11 -0.03 -0.22 -0.07 -0.09 -0.28 -0.02 -0.02 16 1 0.17 -0.20 0.08 -0.01 0.17 -0.33 -0.05 0.10 -0.37 7 8 9 B A B Frequencies -- 483.6491 683.0591 729.2812 Red. masses -- 2.0143 1.4804 1.4003 Frc consts -- 0.2776 0.4070 0.4388 IR Inten -- 0.2440 8.0775 17.3784 Raman Activ -- 5.1356 22.6555 0.3664 Depolar (P) -- 0.7500 0.7077 0.7500 Depolar (U) -- 0.8571 0.8289 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.10 0.01 0.00 -0.03 -0.01 -0.02 0.04 2 1 0.26 -0.17 -0.09 0.15 -0.37 -0.33 -0.04 0.32 0.25 3 1 0.01 -0.05 0.39 -0.04 0.24 0.21 0.03 -0.26 -0.06 4 6 -0.11 -0.03 0.02 -0.05 0.12 0.04 0.00 -0.09 -0.03 5 1 -0.07 -0.19 -0.09 0.01 -0.14 -0.16 -0.04 0.08 0.16 6 6 0.04 0.12 -0.01 0.01 0.05 0.02 0.03 0.07 -0.01 7 1 0.21 0.12 0.06 0.18 -0.01 0.12 -0.26 0.05 -0.13 8 1 0.04 0.14 -0.24 0.02 0.00 -0.13 -0.01 0.28 0.21 9 6 0.03 -0.08 -0.10 -0.01 0.00 -0.03 -0.01 -0.02 -0.04 10 1 0.26 -0.17 0.09 -0.15 0.37 -0.33 -0.04 0.32 -0.25 11 1 0.01 -0.05 -0.39 0.04 -0.24 0.21 0.03 -0.26 0.06 12 6 -0.11 -0.03 -0.02 0.05 -0.12 0.04 0.00 -0.09 0.03 13 1 -0.07 -0.19 0.09 -0.01 0.14 -0.16 -0.04 0.08 -0.16 14 6 0.04 0.12 0.01 -0.01 -0.05 0.02 0.03 0.07 0.01 15 1 0.21 0.12 -0.06 -0.18 0.01 0.12 -0.26 0.05 0.13 16 1 0.04 0.14 0.24 -0.02 0.00 -0.13 -0.01 0.28 -0.21 10 11 12 A B A Frequencies -- 878.1276 928.9739 1050.9144 Red. masses -- 2.3741 1.9776 1.3524 Frc consts -- 1.0786 1.0055 0.8800 IR Inten -- 0.1832 0.4113 2.9459 Raman Activ -- 15.7854 2.9055 2.2546 Depolar (P) -- 0.2009 0.7500 0.2668 Depolar (U) -- 0.3346 0.8571 0.4212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.02 -0.04 0.06 -0.05 0.01 -0.02 2 1 -0.14 -0.34 -0.02 -0.29 -0.09 0.22 0.26 0.11 -0.15 3 1 -0.03 0.17 -0.02 0.01 0.11 -0.21 -0.03 -0.19 0.27 4 6 0.07 0.02 0.12 0.10 -0.06 0.06 -0.01 0.01 0.00 5 1 0.09 -0.09 0.05 0.09 0.02 0.02 -0.01 -0.15 0.24 6 6 -0.03 -0.09 -0.17 -0.11 0.08 -0.05 0.10 0.04 -0.03 7 1 -0.26 -0.39 -0.13 0.17 0.33 -0.04 -0.22 -0.05 -0.12 8 1 -0.05 0.02 0.12 -0.06 -0.22 -0.24 0.09 0.06 0.33 9 6 0.00 0.04 0.06 0.02 -0.04 -0.06 0.05 -0.01 -0.02 10 1 0.14 0.34 -0.02 -0.29 -0.09 -0.22 -0.26 -0.11 -0.15 11 1 0.03 -0.17 -0.02 0.01 0.11 0.21 0.03 0.19 0.27 12 6 -0.07 -0.02 0.12 0.10 -0.06 -0.06 0.01 -0.01 0.00 13 1 -0.09 0.09 0.05 0.09 0.02 -0.02 0.01 0.15 0.24 14 6 0.03 0.09 -0.17 -0.11 0.08 0.05 -0.10 -0.04 -0.03 15 1 0.26 0.39 -0.13 0.17 0.33 0.04 0.22 0.05 -0.12 16 1 0.05 -0.02 0.12 -0.06 -0.22 0.24 -0.09 -0.06 0.33 13 14 15 B A B Frequencies -- 1072.4882 1077.0809 1108.3301 Red. masses -- 1.8488 3.0806 1.2250 Frc consts -- 1.2529 2.1056 0.8866 IR Inten -- 13.2264 0.5866 100.8674 Raman Activ -- 1.3665 13.0246 0.4310 Depolar (P) -- 0.7500 0.6609 0.7500 Depolar (U) -- 0.8571 0.7958 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.02 -0.05 0.06 0.01 -0.08 -0.05 2 1 0.01 0.42 0.17 -0.20 -0.06 0.19 -0.04 0.19 0.14 3 1 0.00 -0.03 0.02 0.00 0.10 -0.07 -0.10 0.48 0.34 4 6 -0.02 -0.04 -0.06 0.05 -0.03 0.04 0.00 0.01 0.01 5 1 -0.01 -0.05 -0.09 0.05 0.03 0.08 -0.04 0.21 0.17 6 6 -0.02 0.03 0.17 0.01 0.27 -0.09 0.00 -0.01 -0.03 7 1 0.30 0.03 0.30 -0.03 0.35 -0.14 -0.06 -0.01 -0.05 8 1 0.03 -0.22 -0.12 0.00 0.36 -0.17 0.00 0.02 0.02 9 6 0.00 -0.01 0.06 -0.02 0.05 0.06 0.01 -0.08 0.05 10 1 0.01 0.42 -0.17 0.20 0.06 0.19 -0.04 0.19 -0.14 11 1 0.00 -0.03 -0.02 0.00 -0.10 -0.07 -0.10 0.48 -0.34 12 6 -0.02 -0.04 0.06 -0.05 0.03 0.04 0.00 0.01 -0.01 13 1 -0.01 -0.05 0.09 -0.05 -0.03 0.08 -0.04 0.21 -0.17 14 6 -0.02 0.03 -0.17 -0.01 -0.27 -0.09 0.00 -0.01 0.03 15 1 0.30 0.03 -0.30 0.03 -0.35 -0.14 -0.06 -0.01 0.05 16 1 0.03 -0.22 0.12 0.00 -0.36 -0.17 0.00 0.02 -0.02 16 17 18 A B A Frequencies -- 1110.6902 1158.9286 1163.0777 Red. masses -- 1.2526 1.2153 1.1877 Frc consts -- 0.9104 0.9617 0.9466 IR Inten -- 43.0492 0.9523 0.6517 Raman Activ -- 2.8377 0.2457 8.5851 Depolar (P) -- 0.7497 0.7500 0.6730 Depolar (U) -- 0.8570 0.8571 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.06 0.05 -0.04 0.01 -0.01 0.04 0.03 2 1 0.04 -0.28 -0.18 -0.24 0.09 0.25 0.06 -0.32 -0.21 3 1 0.10 -0.46 -0.33 0.03 0.11 -0.23 -0.03 0.13 0.08 4 6 0.00 -0.01 0.00 -0.04 0.05 0.02 0.01 -0.06 -0.04 5 1 0.04 -0.16 -0.12 0.02 -0.14 -0.40 -0.10 0.45 0.31 6 6 0.00 0.01 0.00 0.02 -0.02 -0.02 -0.01 -0.01 0.01 7 1 0.01 0.04 -0.01 -0.01 -0.17 0.04 -0.02 0.07 -0.04 8 1 0.00 0.03 -0.01 -0.04 0.28 -0.08 0.00 -0.04 -0.02 9 6 0.02 -0.08 0.06 0.05 -0.04 -0.01 0.01 -0.04 0.03 10 1 -0.04 0.28 -0.18 -0.24 0.09 -0.25 -0.06 0.32 -0.21 11 1 -0.10 0.46 -0.33 0.03 0.11 0.23 0.03 -0.13 0.08 12 6 0.00 0.01 0.00 -0.04 0.05 -0.02 -0.01 0.06 -0.04 13 1 -0.04 0.16 -0.12 0.02 -0.14 0.40 0.10 -0.45 0.31 14 6 0.00 -0.01 0.00 0.02 -0.02 0.02 0.01 0.01 0.01 15 1 -0.01 -0.04 -0.01 -0.01 -0.17 -0.04 0.02 -0.07 -0.04 16 1 0.00 -0.03 -0.01 -0.04 0.28 0.08 0.00 0.04 -0.02 19 20 21 B A A Frequencies -- 1181.0114 1306.2834 1376.2255 Red. masses -- 1.3551 1.9528 1.1609 Frc consts -- 1.1136 1.9633 1.2954 IR Inten -- 6.9599 0.0134 0.5842 Raman Activ -- 1.6323 1.6985 21.3736 Depolar (P) -- 0.7500 0.5990 0.3739 Depolar (U) -- 0.8571 0.7492 0.5443 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.05 -0.03 0.05 0.00 -0.02 0.01 2 1 -0.11 -0.30 -0.06 -0.25 -0.17 0.15 -0.03 -0.05 0.00 3 1 0.01 0.18 -0.15 0.03 0.18 -0.23 -0.01 0.02 0.04 4 6 -0.03 -0.06 -0.07 -0.11 0.02 -0.06 -0.01 0.05 0.02 5 1 -0.12 0.49 0.03 -0.12 0.18 -0.27 0.01 -0.04 -0.05 6 6 0.01 0.00 0.05 0.14 -0.01 0.01 -0.01 -0.06 0.00 7 1 0.06 -0.11 0.11 -0.14 -0.10 -0.06 -0.12 0.58 -0.34 8 1 -0.01 0.17 -0.11 0.12 0.07 0.30 0.00 -0.12 0.06 9 6 0.03 0.03 -0.04 -0.05 0.03 0.05 0.00 0.02 0.01 10 1 -0.11 -0.30 0.06 0.25 0.17 0.15 0.03 0.05 0.00 11 1 0.01 0.18 0.15 -0.03 -0.18 -0.23 0.01 -0.02 0.04 12 6 -0.03 -0.06 0.07 0.11 -0.02 -0.06 0.01 -0.05 0.02 13 1 -0.12 0.49 -0.03 0.12 -0.18 -0.27 -0.01 0.04 -0.05 14 6 0.01 0.00 -0.05 -0.14 0.01 0.01 0.01 0.06 0.00 15 1 0.06 -0.11 -0.11 0.14 0.10 -0.06 0.12 -0.58 -0.34 16 1 -0.01 0.17 0.11 -0.12 -0.07 0.30 0.00 0.12 0.06 22 23 24 B A B Frequencies -- 1386.9714 1464.0452 1465.1916 Red. masses -- 1.3263 1.2616 1.2490 Frc consts -- 1.5032 1.5932 1.5798 IR Inten -- 0.6787 0.0431 1.3041 Raman Activ -- 11.2477 21.4618 25.9037 Depolar (P) -- 0.7500 0.3117 0.7500 Depolar (U) -- 0.8571 0.4753 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.08 0.03 -0.02 0.08 0.03 -0.01 2 1 0.16 0.11 -0.10 0.03 0.01 -0.01 0.01 0.00 0.01 3 1 -0.01 -0.07 0.09 0.07 0.20 -0.25 0.07 0.18 -0.24 4 6 0.07 -0.03 0.04 -0.06 -0.01 0.00 -0.06 -0.01 -0.01 5 1 0.07 -0.01 0.09 -0.06 -0.34 0.47 -0.06 -0.35 0.49 6 6 -0.06 -0.02 -0.01 0.00 -0.03 0.01 -0.02 0.01 -0.01 7 1 0.07 -0.20 0.13 0.00 0.04 -0.02 -0.01 -0.13 0.06 8 1 -0.14 0.45 -0.36 -0.04 0.19 -0.08 -0.02 -0.01 -0.05 9 6 -0.03 0.02 0.04 -0.08 -0.03 -0.02 0.08 0.03 0.01 10 1 0.16 0.11 0.10 -0.03 -0.01 -0.01 0.01 0.00 -0.01 11 1 -0.01 -0.07 -0.09 -0.07 -0.20 -0.25 0.07 0.18 0.24 12 6 0.07 -0.03 -0.04 0.06 0.01 0.00 -0.06 -0.01 0.01 13 1 0.07 -0.01 -0.09 0.06 0.34 0.47 -0.06 -0.35 -0.49 14 6 -0.06 -0.02 0.01 0.00 0.03 0.01 -0.02 0.01 0.01 15 1 0.07 -0.20 -0.13 0.00 -0.04 -0.02 -0.01 -0.13 -0.06 16 1 -0.14 0.45 0.36 0.04 -0.19 -0.08 -0.02 -0.01 0.05 25 26 27 A B A Frequencies -- 1484.0779 1511.4472 1614.3878 Red. masses -- 1.2420 1.3229 1.1717 Frc consts -- 1.6117 1.7806 1.7992 IR Inten -- 1.0456 1.4552 2.2883 Raman Activ -- 6.8506 3.4845 11.0877 Depolar (P) -- 0.4911 0.7500 0.1589 Depolar (U) -- 0.6587 0.8571 0.2742 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.02 0.00 -0.01 0.02 0.01 -0.01 2 1 -0.09 -0.04 0.06 0.06 0.02 -0.04 -0.40 -0.19 0.15 3 1 0.02 0.01 -0.04 0.01 0.09 -0.09 0.02 -0.23 0.34 4 6 -0.03 0.01 -0.03 -0.03 0.01 0.02 0.02 0.04 -0.06 5 1 -0.03 -0.13 0.15 -0.03 -0.06 0.04 0.02 -0.10 0.16 6 6 -0.05 0.07 -0.02 0.01 -0.08 0.08 -0.01 -0.02 0.00 7 1 0.01 -0.04 0.06 -0.05 0.57 -0.24 0.17 0.01 0.07 8 1 0.07 -0.62 0.20 -0.04 0.24 -0.12 -0.03 0.16 0.09 9 6 -0.02 0.00 0.01 0.02 0.00 0.01 -0.02 -0.01 -0.01 10 1 0.09 0.04 0.06 0.06 0.02 0.04 0.40 0.19 0.15 11 1 -0.02 -0.01 -0.04 0.01 0.09 0.09 -0.02 0.23 0.34 12 6 0.03 -0.01 -0.03 -0.03 0.01 -0.02 -0.02 -0.04 -0.06 13 1 0.03 0.13 0.15 -0.03 -0.06 -0.04 -0.02 0.10 0.16 14 6 0.05 -0.07 -0.02 0.01 -0.08 -0.08 0.01 0.02 0.00 15 1 -0.01 0.04 0.06 -0.05 0.57 0.24 -0.17 -0.01 0.07 16 1 -0.07 0.62 0.20 -0.04 0.24 0.12 0.03 -0.16 0.09 28 29 30 B B A Frequencies -- 1617.6838 1645.5747 1650.0067 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0625 15.8054 1.3077 Raman Activ -- 16.5157 17.8211 12.1477 Depolar (P) -- 0.7500 0.7500 0.6453 Depolar (U) -- 0.8571 0.8571 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 2 1 0.42 0.20 -0.16 -0.02 -0.01 0.01 0.13 0.05 -0.05 3 1 -0.03 0.24 -0.36 0.00 -0.02 0.02 -0.01 0.08 -0.10 4 6 -0.02 -0.05 0.07 0.00 0.01 0.00 0.00 -0.02 0.01 5 1 -0.02 0.11 -0.18 0.01 0.00 -0.02 -0.01 0.05 -0.04 6 6 0.01 0.02 -0.02 0.03 0.02 0.04 -0.03 -0.01 -0.05 7 1 -0.05 -0.04 -0.02 -0.46 -0.12 -0.13 0.44 0.13 0.11 8 1 0.03 -0.11 0.05 0.06 -0.21 -0.45 -0.05 0.14 0.46 9 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 10 1 0.42 0.20 0.16 -0.02 -0.01 -0.01 -0.13 -0.05 -0.05 11 1 -0.03 0.24 0.36 0.00 -0.02 -0.02 0.01 -0.08 -0.10 12 6 -0.02 -0.05 -0.07 0.00 0.01 0.00 0.00 0.02 0.01 13 1 -0.02 0.11 0.18 0.01 0.00 0.02 0.01 -0.05 -0.04 14 6 0.01 0.02 0.02 0.03 0.02 -0.04 0.03 0.01 -0.05 15 1 -0.05 -0.04 0.02 -0.46 -0.12 0.13 -0.44 -0.13 0.11 16 1 0.03 -0.11 -0.05 0.06 -0.21 0.45 0.05 -0.14 0.46 31 32 33 B A B Frequencies -- 1858.1737 1858.6763 3184.3086 Red. masses -- 4.0308 4.0964 1.0616 Frc consts -- 8.2001 8.3379 6.3425 IR Inten -- 8.7256 6.5726 15.8744 Raman Activ -- 12.3821 31.8344 44.2245 Depolar (P) -- 0.7500 0.0252 0.7500 Depolar (U) -- 0.8571 0.0492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 -0.17 -0.12 -0.14 0.17 0.00 0.00 0.00 2 1 -0.33 -0.04 -0.04 0.33 0.04 0.05 0.00 0.00 0.00 3 1 0.17 -0.16 0.29 -0.17 0.16 -0.29 0.01 0.00 0.00 4 6 -0.10 -0.16 0.20 0.10 0.16 -0.20 0.00 0.00 0.00 5 1 -0.14 0.13 -0.23 0.14 -0.12 0.22 0.00 0.00 0.00 6 6 0.01 0.02 -0.02 -0.01 -0.02 0.03 0.00 0.02 0.04 7 1 -0.05 0.05 -0.06 0.02 -0.06 0.06 0.25 -0.24 -0.54 8 1 0.03 -0.09 0.07 -0.02 0.06 -0.10 -0.30 -0.04 0.01 9 6 0.11 0.14 0.17 0.12 0.14 0.17 0.00 0.00 0.00 10 1 -0.33 -0.04 0.04 -0.33 -0.04 0.05 0.00 0.00 0.00 11 1 0.17 -0.16 -0.29 0.17 -0.16 -0.29 0.01 0.00 0.00 12 6 -0.10 -0.16 -0.20 -0.10 -0.16 -0.20 0.00 0.00 0.00 13 1 -0.14 0.13 0.23 -0.14 0.12 0.22 0.00 0.00 0.00 14 6 0.01 0.02 0.02 0.01 0.02 0.03 0.00 0.02 -0.04 15 1 -0.05 0.05 0.06 -0.02 0.06 0.06 0.25 -0.24 0.54 16 1 0.03 -0.09 -0.07 0.02 -0.06 -0.10 -0.30 -0.04 -0.01 34 35 36 A A B Frequencies -- 3197.9116 3224.9525 3241.3264 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3835 6.7525 6.8008 IR Inten -- 51.7601 7.0513 27.2648 Raman Activ -- 185.3398 103.9519 24.5226 Depolar (P) -- 0.0849 0.7468 0.7500 Depolar (U) -- 0.1566 0.8551 0.8571 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 -0.01 0.01 -0.01 3 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.01 0.00 0.00 -0.06 -0.01 0.00 0.11 0.02 0.01 6 6 -0.01 -0.02 -0.04 -0.06 0.00 0.03 0.06 0.00 -0.02 7 1 -0.23 0.22 0.48 0.14 -0.15 -0.34 -0.10 0.11 0.24 8 1 0.40 0.06 -0.01 0.57 0.10 0.00 -0.62 -0.11 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 11 1 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 -0.01 0.00 0.00 0.06 0.01 0.00 0.11 0.02 -0.01 14 6 0.01 0.02 -0.04 0.06 0.00 0.03 0.06 0.00 0.02 15 1 0.23 -0.22 0.48 -0.14 0.15 -0.34 -0.10 0.11 -0.24 16 1 -0.40 -0.06 -0.01 -0.57 -0.10 0.00 -0.62 -0.11 0.00 37 38 39 A B B Frequencies -- 3303.1838 3304.8868 3316.4650 Red. masses -- 1.0702 1.0688 1.0853 Frc consts -- 6.8802 6.8780 7.0332 IR Inten -- 2.0916 37.2325 6.4006 Raman Activ -- 21.1052 20.7753 6.3417 Depolar (P) -- 0.5722 0.7500 0.7500 Depolar (U) -- 0.7279 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 -0.01 -0.02 0.02 -0.03 -0.02 0.02 2 1 -0.17 0.15 -0.26 -0.18 0.16 -0.28 -0.13 0.11 -0.20 3 1 0.29 0.05 0.02 0.31 0.05 0.02 0.46 0.07 0.03 4 6 -0.04 -0.01 -0.01 -0.04 -0.01 -0.01 0.04 0.01 0.00 5 1 0.53 0.08 0.05 0.50 0.07 0.05 -0.45 -0.07 -0.04 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.01 0.01 0.03 8 1 0.04 0.00 0.00 0.09 0.02 0.00 -0.05 -0.01 0.00 9 6 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.03 -0.02 -0.02 10 1 0.17 -0.15 -0.26 -0.18 0.16 0.28 -0.13 0.11 0.20 11 1 -0.29 -0.05 0.02 0.31 0.05 -0.02 0.46 0.07 -0.03 12 6 0.04 0.01 -0.01 -0.04 -0.01 0.01 0.04 0.01 0.00 13 1 -0.53 -0.08 0.05 0.50 0.07 -0.05 -0.45 -0.07 0.04 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.03 16 1 -0.04 0.00 0.00 0.09 0.02 0.00 -0.05 -0.01 0.00 40 41 42 A A B Frequencies -- 3316.5767 3385.4770 3385.8602 Red. masses -- 1.0835 1.1139 1.1138 Frc consts -- 7.0223 7.5217 7.5231 IR Inten -- 2.6042 9.9686 32.0269 Raman Activ -- 224.2460 78.1303 48.4044 Depolar (P) -- 0.1378 0.5339 0.7500 Depolar (U) -- 0.2422 0.6962 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.02 -0.05 0.01 -0.04 -0.05 0.01 -0.04 2 1 -0.14 0.12 -0.21 0.25 -0.24 0.42 0.25 -0.24 0.42 3 1 0.47 0.08 0.03 0.42 0.07 0.02 0.42 0.07 0.02 4 6 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.43 -0.06 -0.04 0.11 0.02 0.01 0.12 0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 9 6 0.03 0.02 0.02 0.05 -0.01 -0.04 -0.05 0.01 0.04 10 1 0.14 -0.12 -0.21 -0.25 0.24 0.42 0.25 -0.24 -0.42 11 1 -0.47 -0.08 0.03 -0.42 -0.07 0.02 0.42 0.07 -0.02 12 6 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.43 0.06 -0.04 -0.11 -0.02 0.01 0.12 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 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 16 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 -- 314.17956 825.386611011.71688 X -0.03793 0.00000 0.99928 Y 0.99928 0.00000 0.03793 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27568 0.10494 0.08561 Rotational constants (GHZ): 5.74430 2.18654 1.78384 Zero-point vibrational energy 401601.0 (Joules/Mol) 95.98495 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.50 141.33 163.14 416.95 556.27 (Kelvin) 669.75 695.86 982.77 1049.27 1263.43 1336.58 1512.03 1543.07 1549.68 1594.64 1598.03 1667.44 1673.41 1699.21 1879.45 1980.08 1995.54 2106.43 2108.08 2135.25 2174.63 2322.74 2327.48 2367.61 2373.99 2673.49 2674.22 4581.50 4601.08 4639.98 4663.54 4752.54 4754.99 4771.65 4771.81 4870.94 4871.49 Zero-point correction= 0.152962 (Hartree/Particle) Thermal correction to Energy= 0.159872 Thermal correction to Enthalpy= 0.160816 Thermal correction to Gibbs Free Energy= 0.122189 Sum of electronic and zero-point Energies= -231.538705 Sum of electronic and thermal Energies= -231.531795 Sum of electronic and thermal Enthalpies= -231.530851 Sum of electronic and thermal Free Energies= -231.569478 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.321 23.329 81.298 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.687 Vibrational 98.544 17.368 16.482 Vibration 1 0.597 1.972 4.342 Vibration 2 0.604 1.950 3.489 Vibration 3 0.607 1.938 3.210 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.626877D-56 -56.202818 -129.411770 Total V=0 0.142743D+15 14.154554 32.592066 Vib (Bot) 0.233949D-68 -68.630878 -158.028438 Vib (Bot) 1 0.324569D+01 0.511307 1.177328 Vib (Bot) 2 0.209001D+01 0.320148 0.737168 Vib (Bot) 3 0.180496D+01 0.256468 0.590539 Vib (Bot) 4 0.659959D+00 -0.180483 -0.415577 Vib (Bot) 5 0.465465D+00 -0.332113 -0.764718 Vib (Bot) 6 0.363719D+00 -0.439234 -1.011373 Vib (Bot) 7 0.344718D+00 -0.462536 -1.065030 Vib (V=0) 0.532713D+02 1.726494 3.975398 Vib (V=0) 1 0.378398D+01 0.577949 1.330776 Vib (V=0) 2 0.264898D+01 0.423079 0.974176 Vib (V=0) 3 0.237293D+01 0.375286 0.864127 Vib (V=0) 4 0.132798D+01 0.123191 0.283657 Vib (V=0) 5 0.118312D+01 0.073030 0.168158 Vib (V=0) 6 0.111830D+01 0.048557 0.111807 Vib (V=0) 7 0.110731D+01 0.044271 0.101937 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.916777D+05 4.962264 11.426034 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000052 -0.000000011 -0.000001639 2 1 0.000000340 0.000000450 0.000001296 3 1 0.000000500 0.000000078 0.000000047 4 6 -0.000000930 -0.000003405 0.000001715 5 1 0.000000545 -0.000000087 -0.000000398 6 6 -0.000021649 -0.000041443 -0.000000815 7 1 -0.000000706 -0.000001542 -0.000000019 8 1 -0.000000516 -0.000009863 -0.000000188 9 6 -0.000000052 0.000000011 -0.000001639 10 1 -0.000000340 -0.000000450 0.000001296 11 1 -0.000000500 -0.000000078 0.000000047 12 6 0.000000930 0.000003405 0.000001715 13 1 -0.000000545 0.000000087 -0.000000398 14 6 0.000021649 0.000041443 -0.000000815 15 1 0.000000706 0.000001542 -0.000000019 16 1 0.000000516 0.000009863 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041443 RMS 0.000009807 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 --- 0.00037 0.00080 0.00123 0.00668 0.01060 Eigenvalues --- 0.01703 0.01802 0.03319 0.03337 0.05708 Eigenvalues --- 0.05858 0.05983 0.06660 0.07313 0.07646 Eigenvalues --- 0.08357 0.09609 0.11480 0.11982 0.12971 Eigenvalues --- 0.14972 0.17152 0.18593 0.19840 0.22149 Eigenvalues --- 0.25018 0.27783 0.28963 0.35803 0.43587 Eigenvalues --- 0.57900 0.63343 0.65640 0.75172 0.82995 Eigenvalues --- 0.84106 0.88865 0.96561 1.04593 1.07747 Eigenvalues --- 1.70534 1.70772 Angle between quadratic step and forces= 82.00 degrees. ClnCor: largest displacement from symmetrization is 2.97D-12 for atom 13. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 11. TrRot= 0.000000 0.000000 -0.000007 -0.000003 0.000000 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.36159 0.00000 0.00000 0.00012 0.00014 0.36173 Y1 4.13212 0.00000 0.00000 0.00022 0.00022 4.13234 Z1 -1.86336 0.00000 0.00000 0.00017 0.00016 -1.86320 X2 -0.56988 0.00000 0.00000 0.00023 0.00025 -0.56963 Y2 5.03604 0.00000 0.00000 0.00024 0.00024 5.03629 Z2 -3.42187 0.00000 0.00000 0.00012 0.00011 -3.42176 X3 2.36944 0.00000 0.00000 0.00006 0.00008 2.36952 Y3 4.40652 0.00000 0.00000 0.00052 0.00050 4.40702 Z3 -1.73337 0.00000 0.00000 0.00052 0.00051 -1.73286 X4 -0.88532 0.00000 0.00000 0.00006 0.00008 -0.88524 Y4 2.75911 0.00000 0.00000 -0.00012 -0.00011 2.75900 Z4 -0.20764 0.00000 0.00000 -0.00015 -0.00016 -0.20780 X5 -2.89646 0.00000 0.00000 0.00013 0.00014 -2.89631 Y5 2.52057 0.00000 0.00000 -0.00041 -0.00039 2.52017 Z5 -0.40581 0.00000 0.00000 -0.00049 -0.00050 -0.40631 X6 0.28418 -0.00002 0.00000 -0.00009 -0.00008 0.28410 Y6 1.43760 -0.00004 0.00000 -0.00010 -0.00010 1.43751 Z6 2.03066 0.00000 0.00000 -0.00006 -0.00007 2.03060 X7 -0.46517 0.00000 0.00000 -0.00020 -0.00019 -0.46536 Y7 2.24624 0.00000 0.00000 -0.00007 -0.00006 2.24617 Z7 3.76379 0.00000 0.00000 -0.00012 -0.00013 3.76366 X8 2.31256 0.00000 0.00000 -0.00009 -0.00008 2.31248 Y8 1.73610 -0.00001 0.00000 -0.00010 -0.00011 1.73599 Z8 2.03929 0.00000 0.00000 0.00007 0.00006 2.03935 X9 -0.36159 0.00000 0.00000 -0.00012 -0.00014 -0.36173 Y9 -4.13212 0.00000 0.00000 -0.00022 -0.00022 -4.13234 Z9 -1.86336 0.00000 0.00000 0.00017 0.00016 -1.86320 X10 0.56988 0.00000 0.00000 -0.00023 -0.00025 0.56963 Y10 -5.03604 0.00000 0.00000 -0.00024 -0.00024 -5.03629 Z10 -3.42187 0.00000 0.00000 0.00012 0.00011 -3.42176 X11 -2.36944 0.00000 0.00000 -0.00006 -0.00008 -2.36952 Y11 -4.40652 0.00000 0.00000 -0.00052 -0.00050 -4.40702 Z11 -1.73337 0.00000 0.00000 0.00052 0.00051 -1.73286 X12 0.88532 0.00000 0.00000 -0.00006 -0.00008 0.88524 Y12 -2.75911 0.00000 0.00000 0.00012 0.00011 -2.75900 Z12 -0.20764 0.00000 0.00000 -0.00015 -0.00016 -0.20780 X13 2.89646 0.00000 0.00000 -0.00013 -0.00014 2.89631 Y13 -2.52057 0.00000 0.00000 0.00041 0.00039 -2.52017 Z13 -0.40581 0.00000 0.00000 -0.00049 -0.00050 -0.40631 X14 -0.28418 0.00002 0.00000 0.00009 0.00008 -0.28410 Y14 -1.43760 0.00004 0.00000 0.00010 0.00010 -1.43751 Z14 2.03066 0.00000 0.00000 -0.00006 -0.00007 2.03060 X15 0.46517 0.00000 0.00000 0.00020 0.00019 0.46536 Y15 -2.24624 0.00000 0.00000 0.00007 0.00006 -2.24617 Z15 3.76379 0.00000 0.00000 -0.00012 -0.00013 3.76366 X16 -2.31256 0.00000 0.00000 0.00009 0.00008 -2.31248 Y16 -1.73610 0.00001 0.00000 0.00010 0.00011 -1.73599 Z16 2.03929 0.00000 0.00000 0.00007 0.00006 2.03935 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-7.659339D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RHF|3-21G|C6H10|QL811|13-Mar-2014| 0||# freq hf/3-21g geom=connectivity||QLOHF51STRUCTUREPART1||0,1|C,0.1 9134346,2.18662562,-0.98604732|H,-0.30156855,2.66495905,-1.81077626|H, 1.25385283,2.331829,-0.91725943|C,-0.46849129,1.4600589,-0.10987926|H, -1.53273923,1.33382556,-0.21474415|C,0.15037963,0.76074755,1.07458067| H,-0.24615836,1.18865673,1.99171172|H,1.22375329,0.91870368,1.07914356 |C,-0.19134346,-2.1866256175,-0.9860473255|H,0.30156855,-2.6649590454, -1.8107762667|H,-1.25385283,-2.3318289977,-0.9172594359|C,0.46849129,- 1.4600588997,-0.1098792637|H,1.53273923,-1.3338255595,-0.2147441534|C, -0.15037963,-0.7607475527,1.0745806681|H,0.24615836,-1.188656735,1.991 711717|H,-1.22375329,-0.9187036827,1.0791435577||Version=EM64W-G09RevD .01|State=1-A|HF=-231.691667|RMSD=4.534e-009|RMSF=9.807e-006|ZeroPoint =0.1529618|Thermal=0.1598718|Dipole=0.,0.,0.1496739|DipoleDeriv=0.0687 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00040,-0.00002165,-0.00004144,0.00000082,-0.00000071,-0.00000154,0.000 00002,-0.00000052,-0.00000986,0.00000019|||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:34:25 2014.