Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7692. 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 06-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\Gauche2frequen cy.chk Default route: MaxDisk=10GB --------------------------------- # freq hf/3-21g geom=connectivity --------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.46003 -0.10994 -0.4685 C -2.18677 -0.98596 0.19134 C 2.18677 -0.98596 -0.19134 C 1.46003 -0.10994 0.4685 C 0.7607 1.07454 -0.15031 C -0.7607 1.07454 0.15031 H 2.66515 -1.81067 0.30155 H -2.33207 -0.91705 1.25383 H -2.66515 -1.81067 -0.30155 H -1.33368 -0.215 -1.53272 H 1.33368 -0.215 1.53272 H 1.18857 1.99168 0.24628 H 0.91865 1.07919 -1.22368 H -0.91865 1.07919 1.22368 H -1.18857 1.99168 -0.24628 H 2.33207 -0.91705 -1.25383 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 -1.460033 -0.109943 -0.468503 2 6 0 -2.186774 -0.985958 0.191341 3 6 0 2.186774 -0.985958 -0.191341 4 6 0 1.460033 -0.109943 0.468503 5 6 0 0.760704 1.074542 -0.150312 6 6 0 -0.760704 1.074542 0.150312 7 1 0 2.665147 -1.810672 0.301551 8 1 0 -2.332072 -0.917047 1.253830 9 1 0 -2.665147 -1.810672 -0.301551 10 1 0 -1.333683 -0.214996 -1.532718 11 1 0 1.333683 -0.214996 1.532718 12 1 0 1.188566 1.991677 0.246279 13 1 0 0.918648 1.079190 -1.223684 14 1 0 -0.918648 1.079190 1.223684 15 1 0 -1.188566 1.991677 -0.246279 16 1 0 2.332072 -0.917047 -1.253830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315655 0.000000 3 C 3.760774 4.390258 0.000000 4 C 3.066719 3.760774 1.315655 0.000000 5 C 2.536912 3.612480 2.506196 1.508310 0.000000 6 C 1.508310 2.506196 3.612480 2.536912 1.550825 7 H 4.527977 4.922747 1.073283 2.091089 3.486480 8 H 2.092439 1.074590 4.744812 3.955783 3.937424 9 H 2.091089 1.073283 4.922747 4.527977 4.481494 10 H 1.076826 2.072324 3.845425 3.438135 2.821420 11 H 3.438135 3.845425 2.072324 1.076826 2.196316 12 H 3.455835 4.501361 3.170842 2.130700 1.086962 13 H 2.764500 3.988832 2.634143 2.137904 1.084940 14 H 2.137904 2.634143 3.988832 2.764500 2.169818 15 H 2.130700 3.170842 4.501361 3.455835 2.156386 16 H 3.955783 4.744812 1.074590 2.092439 2.766474 6 7 8 9 10 6 C 0.000000 7 H 4.481494 0.000000 8 H 2.766474 5.165036 0.000000 9 H 3.486480 5.364305 1.824477 0.000000 10 H 2.196316 4.679890 3.042122 2.415523 0.000000 11 H 2.821420 2.415523 3.742782 4.679890 4.063464 12 H 2.156386 4.079363 4.676615 5.441423 3.794203 13 H 2.169818 3.705118 4.548650 4.695234 2.615992 14 H 1.084940 4.695234 2.446148 3.705118 3.073259 15 H 1.086962 5.441423 3.466786 4.079363 2.558396 16 H 3.937424 1.824477 5.295526 5.165036 3.742782 11 12 13 14 15 11 H 0.000000 12 H 2.558396 0.000000 13 H 3.073259 1.751080 0.000000 14 H 2.615992 2.495657 3.060272 0.000000 15 H 3.794203 2.427626 2.495657 1.751080 0.000000 16 H 3.042122 3.466786 2.446148 4.548650 4.676615 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 0.256686 1.511722 -0.109943 2 6 0 -0.499564 2.137528 -0.985958 3 6 0 0.499564 -2.137528 -0.985958 4 6 0 -0.256686 -1.511722 -0.109943 5 6 0 0.256686 -0.731694 1.074542 6 6 0 -0.256686 0.731694 1.074542 7 1 0 0.079504 -2.680974 -1.810672 8 1 0 -1.571920 2.130661 -0.917047 9 1 0 -0.079504 2.680974 -1.810672 10 1 0 1.328063 1.537591 -0.214996 11 1 0 -1.328063 -1.537591 -0.214996 12 1 0 -0.075211 -1.211481 1.991677 13 1 0 1.341608 -0.735802 1.079190 14 1 0 -1.341608 0.735802 1.079190 15 1 0 0.075211 1.211481 1.991677 16 1 0 1.571920 -2.130661 -0.917047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448234 2.1864049 1.7837912 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 218.7353096735 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) = -231.691667021 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= 9.31D-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 9.69D-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= 5.82D-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= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.73D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in 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= 4.59D-02 4.80D-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= 1.43D-03 1.19D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 2.45D-05 1.12D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.63D-07 9.69D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.66D-09 6.59D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.67D-11 6.22D-07. 20 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.06D-13 6.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59897 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28445 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35710 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84679 0.90493 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94784 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65842 Alpha virt. eigenvalues -- 1.72968 1.76961 1.97846 2.18682 2.25559 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266724 0.549004 0.000696 0.001765 -0.090287 0.267088 2 C 0.549004 5.187662 -0.000064 0.000696 0.000848 -0.078343 3 C 0.000696 -0.000064 5.187662 0.549004 -0.078343 0.000848 4 C 0.001765 0.000696 0.549004 5.266724 0.267088 -0.090287 5 C -0.090287 0.000848 -0.078343 0.267088 5.458624 0.248411 6 C 0.267088 -0.078343 0.000848 -0.090287 0.248411 5.458624 7 H 0.000006 0.000004 0.396375 -0.051148 0.002631 -0.000071 8 H -0.055068 0.399978 0.000000 0.000027 0.000001 -0.001964 9 H -0.051148 0.396375 0.000004 0.000006 -0.000071 0.002631 10 H 0.398152 -0.040210 0.000060 0.000186 -0.000404 -0.041258 11 H 0.000186 0.000060 -0.040210 0.398152 -0.041258 -0.000404 12 H 0.003922 -0.000049 0.000533 -0.048812 0.387700 -0.045029 13 H -0.001258 0.000080 0.001954 -0.050525 0.391220 -0.041203 14 H -0.050525 0.001954 0.000080 -0.001258 -0.041203 0.391220 15 H -0.048812 0.000533 -0.000049 0.003922 -0.045029 0.387700 16 H 0.000027 0.000000 0.399978 -0.055068 -0.001964 0.000001 7 8 9 10 11 12 1 C 0.000006 -0.055068 -0.051148 0.398152 0.000186 0.003922 2 C 0.000004 0.399978 0.396375 -0.040210 0.000060 -0.000049 3 C 0.396375 0.000000 0.000004 0.000060 -0.040210 0.000533 4 C -0.051148 0.000027 0.000006 0.000186 0.398152 -0.048812 5 C 0.002631 0.000001 -0.000071 -0.000404 -0.041258 0.387700 6 C -0.000071 -0.001964 0.002631 -0.041258 -0.000404 -0.045029 7 H 0.467185 0.000000 0.000000 0.000001 -0.002165 -0.000064 8 H 0.000000 0.472000 -0.021816 0.002328 0.000028 0.000000 9 H 0.000000 -0.021816 0.467185 -0.002165 0.000001 0.000001 10 H 0.000001 0.002328 -0.002165 0.461023 0.000019 -0.000024 11 H -0.002165 0.000028 0.000001 0.000019 0.461023 -0.000154 12 H -0.000064 0.000000 0.000001 -0.000024 -0.000154 0.503818 13 H 0.000056 0.000004 0.000001 0.001945 0.002267 -0.023225 14 H 0.000001 0.002358 0.000056 0.002267 0.001945 -0.001294 15 H 0.000001 0.000080 -0.000064 -0.000154 -0.000024 -0.001409 16 H -0.021816 0.000000 0.000000 0.000028 0.002328 0.000080 13 14 15 16 1 C -0.001258 -0.050525 -0.048812 0.000027 2 C 0.000080 0.001954 0.000533 0.000000 3 C 0.001954 0.000080 -0.000049 0.399978 4 C -0.050525 -0.001258 0.003922 -0.055068 5 C 0.391220 -0.041203 -0.045029 -0.001964 6 C -0.041203 0.391220 0.387700 0.000001 7 H 0.000056 0.000001 0.000001 -0.021816 8 H 0.000004 0.002358 0.000080 0.000000 9 H 0.000001 0.000056 -0.000064 0.000000 10 H 0.001945 0.002267 -0.000154 0.000028 11 H 0.002267 0.001945 -0.000024 0.002328 12 H -0.023225 -0.001294 -0.001409 0.000080 13 H 0.501010 0.002908 -0.001294 0.002358 14 H 0.002908 0.501010 -0.023225 0.000004 15 H -0.001294 -0.023225 0.503818 0.000000 16 H 0.002358 0.000004 0.000000 0.472000 Mulliken charges: 1 1 C -0.190471 2 C -0.418527 3 C -0.418527 4 C -0.190471 5 C -0.457962 6 C -0.457962 7 H 0.209005 8 H 0.202045 9 H 0.209005 10 H 0.218206 11 H 0.218206 12 H 0.224007 13 H 0.213699 14 H 0.213699 15 H 0.224007 16 H 0.202045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027734 2 C -0.007477 3 C -0.007477 4 C 0.027734 5 C -0.020257 6 C -0.020257 APT charges: 1 1 C 0.012783 2 C -0.133332 3 C -0.133332 4 C 0.012783 5 C 0.101878 6 C 0.101878 7 H 0.032794 8 H 0.035503 9 H 0.032794 10 H 0.013569 11 H 0.013569 12 H -0.042523 13 H -0.020672 14 H -0.020672 15 H -0.042523 16 H 0.035503 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026352 2 C -0.065035 3 C -0.065035 4 C 0.026352 5 C 0.038683 6 C 0.038683 Electronic spatial extent (au): = 735.8556 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= -36.3020 YY= -41.8004 ZZ= -38.3907 XY= 0.1597 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5291 YY= -2.9694 ZZ= 0.4403 XY= 0.1597 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9287 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1584 XYZ= 0.7348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9649 YYYY= -702.8960 ZZZZ= -250.2898 XXXY= 34.7294 XXXZ= 0.0000 YYYX= 40.9952 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1898 XXZZ= -62.3050 YYZZ= -134.0373 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5271 N-N= 2.187353096735D+02 E-N=-9.757216235152D+02 KE= 2.312792667609D+02 Symmetry A KE= 1.166988574676D+02 Symmetry B KE= 1.145804092933D+02 Exact polarizability: 56.401 -9.128 52.092 0.000 0.000 59.713 Approx polarizability: 52.520 -6.858 38.203 0.000 0.000 50.328 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 --- -1.0382 -0.8934 -0.0012 0.0005 0.0117 1.9022 Low frequencies --- 63.5596 98.1599 113.3821 Diagonal vibrational polarizability: 0.5938484 4.1692137 2.1099257 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -89.4506389 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 -- 63.5596 98.1599 113.3821 Red. masses -- 2.4689 2.2027 2.1785 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0309 0.0255 0.0133 Raman Activ -- 17.1706 6.2224 4.3528 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.08 -0.01 -0.12 -0.12 -0.01 0.13 0.07 2 6 -0.06 0.20 0.11 0.03 0.13 0.03 0.06 0.12 0.00 3 6 0.06 -0.20 0.11 0.03 0.13 -0.03 -0.06 -0.12 0.00 4 6 0.03 0.01 -0.08 -0.01 -0.12 0.12 0.01 -0.13 0.07 5 6 -0.02 -0.01 -0.04 -0.03 -0.03 0.07 0.10 0.03 -0.07 6 6 0.02 0.01 -0.04 -0.03 -0.03 -0.07 -0.10 -0.03 -0.07 7 1 0.10 -0.20 0.08 0.05 0.08 -0.01 -0.13 -0.25 0.13 8 1 -0.05 0.40 0.29 0.04 0.40 0.18 0.05 -0.02 -0.18 9 1 -0.10 0.20 0.08 0.05 0.08 0.01 0.13 0.25 0.13 10 1 -0.04 -0.21 -0.26 -0.01 -0.38 -0.27 0.00 0.28 0.25 11 1 0.04 0.21 -0.26 -0.01 -0.38 0.27 0.00 -0.28 0.25 12 1 -0.09 -0.01 -0.06 -0.03 0.05 0.10 0.29 0.04 0.01 13 1 -0.02 -0.04 0.03 -0.03 -0.02 0.08 0.10 0.17 -0.22 14 1 0.02 0.04 0.03 -0.03 -0.02 -0.08 -0.10 -0.17 -0.22 15 1 0.09 0.01 -0.06 -0.03 0.05 -0.10 -0.29 -0.04 0.01 16 1 0.05 -0.40 0.29 0.04 0.40 -0.18 -0.05 0.02 -0.18 4 5 6 A B A Frequencies -- 289.7379 386.6094 465.5006 Red. masses -- 2.1465 1.7107 2.1417 Frc consts -- 0.1062 0.1506 0.2734 IR Inten -- 0.0334 2.8048 0.4527 Raman Activ -- 3.3578 2.1892 5.1093 Depolar (P) -- 0.7404 0.7500 0.1286 Depolar (U) -- 0.8508 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 0.00 0.06 0.04 -0.06 0.13 -0.06 -0.01 2 6 0.06 -0.01 -0.02 -0.05 0.02 0.02 -0.02 -0.08 0.11 3 6 -0.06 0.01 -0.02 -0.05 0.02 -0.02 0.02 0.08 0.11 4 6 0.08 0.14 0.00 0.06 0.04 0.06 -0.13 0.06 -0.01 5 6 0.13 0.05 0.03 0.02 -0.07 0.13 0.03 0.05 -0.10 6 6 -0.13 -0.05 0.03 0.02 -0.07 -0.13 -0.03 -0.05 -0.10 7 1 -0.21 0.14 -0.04 -0.16 0.28 -0.13 0.23 -0.01 0.07 8 1 0.06 0.26 -0.03 -0.05 -0.25 -0.02 0.00 -0.21 0.31 9 1 0.21 -0.14 -0.04 -0.16 0.28 0.13 -0.23 0.01 0.07 10 1 -0.08 -0.38 -0.03 0.06 0.28 0.04 0.12 -0.05 -0.03 11 1 0.08 0.38 -0.03 0.06 0.28 -0.04 -0.12 0.05 -0.03 12 1 0.28 -0.06 0.03 -0.22 0.03 0.09 0.28 0.02 -0.02 13 1 0.13 0.23 -0.08 0.02 -0.17 0.33 0.03 0.11 -0.37 14 1 -0.13 -0.23 -0.08 0.02 -0.17 -0.33 -0.03 -0.11 -0.37 15 1 -0.28 0.06 0.03 -0.22 0.03 -0.09 -0.28 -0.02 -0.02 16 1 -0.06 -0.26 -0.03 -0.05 -0.25 0.02 0.00 0.21 0.31 7 8 9 B A B Frequencies -- 483.6664 683.0773 729.2729 Red. masses -- 2.0144 1.4803 1.4004 Frc consts -- 0.2776 0.4069 0.4388 IR Inten -- 0.2447 8.0818 17.3785 Raman Activ -- 5.1382 22.6619 0.3658 Depolar (P) -- 0.7500 0.7079 0.7500 Depolar (U) -- 0.8571 0.8289 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.02 0.03 0.12 0.04 -0.01 0.09 0.03 2 6 -0.02 -0.08 0.10 -0.01 0.00 -0.03 -0.02 0.01 -0.04 3 6 -0.02 -0.08 -0.10 0.01 0.00 -0.03 -0.02 0.01 0.04 4 6 0.11 -0.01 -0.02 -0.03 -0.12 0.04 -0.01 0.09 -0.03 5 6 -0.06 0.11 0.01 0.02 -0.05 0.02 0.05 -0.06 -0.01 6 6 -0.06 0.11 -0.01 -0.02 0.05 0.02 0.05 -0.06 0.01 7 1 -0.23 -0.21 0.09 0.08 0.39 -0.33 0.02 -0.32 0.25 8 1 0.00 -0.05 0.39 0.00 0.24 0.21 -0.01 0.26 0.06 9 1 -0.23 -0.21 -0.09 -0.08 -0.39 -0.33 0.02 -0.32 -0.25 10 1 0.10 -0.18 -0.09 0.02 -0.14 -0.16 -0.02 -0.08 -0.16 11 1 0.10 -0.18 0.09 -0.02 0.14 -0.16 -0.02 -0.08 0.16 12 1 -0.23 0.09 -0.06 0.17 0.04 0.12 -0.25 -0.09 -0.13 13 1 -0.06 0.13 0.24 0.02 0.01 -0.13 0.04 -0.28 0.21 14 1 -0.06 0.13 -0.24 -0.02 -0.01 -0.13 0.04 -0.28 -0.21 15 1 -0.23 0.09 0.06 -0.17 -0.04 0.12 -0.25 -0.09 0.13 16 1 0.00 -0.05 -0.39 0.00 -0.24 0.21 -0.01 0.26 -0.06 10 11 12 A B A Frequencies -- 878.1574 928.9701 1050.9445 Red. masses -- 2.3745 1.9777 1.3513 Frc consts -- 1.0788 1.0056 0.8794 IR Inten -- 0.1835 0.4108 2.9396 Raman Activ -- 15.7759 2.9064 2.2321 Depolar (P) -- 0.2008 0.7500 0.2651 Depolar (U) -- 0.3344 0.8571 0.4191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.12 0.09 0.07 -0.06 0.01 0.01 0.00 2 6 0.01 -0.04 0.06 0.01 0.04 -0.06 0.04 0.02 -0.02 3 6 -0.01 0.04 0.06 0.01 0.04 0.06 -0.04 -0.02 -0.02 4 6 0.07 -0.01 0.12 0.09 0.07 0.06 -0.01 -0.01 0.00 5 6 -0.05 0.08 -0.17 -0.10 -0.10 -0.05 0.11 -0.02 -0.03 6 6 0.05 -0.08 -0.17 -0.10 -0.10 0.05 -0.11 0.02 -0.03 7 1 -0.19 0.31 -0.02 -0.30 0.04 0.22 0.28 -0.06 -0.15 8 1 0.00 0.17 -0.02 0.02 -0.10 0.21 0.06 -0.18 0.27 9 1 0.19 -0.31 -0.02 -0.30 0.04 -0.22 -0.28 0.06 -0.15 10 1 -0.08 -0.11 0.05 0.10 -0.01 -0.02 0.03 -0.14 0.24 11 1 0.08 0.11 0.05 0.10 -0.01 0.02 -0.03 0.14 0.24 12 1 -0.32 0.34 -0.13 0.22 -0.30 -0.04 -0.23 0.01 -0.12 13 1 -0.05 -0.02 0.12 -0.09 0.20 -0.24 0.10 -0.04 0.33 14 1 0.05 0.02 0.12 -0.09 0.20 0.24 -0.10 0.04 0.33 15 1 0.32 -0.34 -0.13 0.22 -0.30 0.04 0.23 -0.01 -0.12 16 1 0.00 -0.17 -0.02 0.02 -0.10 -0.21 -0.06 0.18 0.27 13 14 15 B A B Frequencies -- 1072.4842 1077.2833 1108.3310 Red. masses -- 1.8486 3.0847 1.2250 Frc consts -- 1.2528 2.1093 0.8866 IR Inten -- 13.2311 0.5972 100.8492 Raman Activ -- 1.3665 13.0338 0.4310 Depolar (P) -- 0.7500 0.6605 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.06 0.05 0.04 -0.04 0.00 -0.01 -0.01 2 6 0.00 0.01 0.06 0.01 0.05 -0.06 0.00 0.08 0.05 3 6 0.00 0.01 -0.06 -0.01 -0.05 -0.06 0.00 0.08 -0.05 4 6 -0.02 0.04 -0.06 -0.05 -0.04 -0.04 0.00 -0.01 0.01 5 6 -0.01 -0.04 0.17 -0.06 0.27 0.09 0.00 0.01 -0.03 6 6 -0.01 -0.04 -0.17 0.06 -0.27 0.09 0.00 0.01 0.03 7 1 0.09 -0.41 0.17 0.21 -0.03 -0.19 -0.01 -0.19 0.14 8 1 0.00 0.03 -0.02 0.01 -0.10 0.06 -0.02 -0.49 -0.34 9 1 0.09 -0.41 -0.17 -0.21 0.03 -0.19 -0.01 -0.19 -0.14 10 1 -0.02 0.05 0.09 0.05 -0.02 -0.09 -0.01 -0.21 -0.17 11 1 -0.02 0.05 -0.09 -0.05 0.02 -0.09 -0.01 -0.21 0.17 12 1 0.30 0.02 0.30 -0.03 0.35 0.14 -0.06 0.00 -0.05 13 1 0.00 0.22 -0.12 -0.06 0.36 0.17 0.00 -0.02 0.02 14 1 0.00 0.22 0.12 0.06 -0.36 0.17 0.00 -0.02 -0.02 15 1 0.30 0.02 -0.30 0.03 -0.35 0.14 -0.06 0.00 0.05 16 1 0.00 0.03 0.02 -0.01 0.10 0.06 -0.02 -0.49 0.34 16 17 18 A B A Frequencies -- 1110.6903 1158.9389 1163.0727 Red. masses -- 1.2526 1.2154 1.1877 Frc consts -- 0.9104 0.9618 0.9466 IR Inten -- 43.0556 0.9503 0.6521 Raman Activ -- 2.8443 0.2464 8.5829 Depolar (P) -- 0.7497 0.7500 0.6730 Depolar (U) -- 0.8569 0.8571 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.04 0.05 0.02 0.00 -0.06 -0.04 2 6 0.00 -0.08 -0.06 -0.04 -0.05 0.01 0.00 0.04 0.03 3 6 0.00 0.08 -0.06 -0.04 -0.05 -0.01 0.00 -0.04 0.03 4 6 0.00 -0.01 0.00 0.04 0.05 -0.02 0.00 0.06 -0.04 5 6 0.00 0.01 0.00 -0.01 -0.02 0.02 -0.01 0.01 0.01 6 6 0.00 -0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.01 0.01 7 1 0.01 -0.29 0.18 0.22 0.13 -0.25 0.01 0.32 -0.21 8 1 0.02 0.47 0.33 -0.05 0.10 -0.23 0.00 0.13 0.08 9 1 -0.01 0.29 0.18 0.22 0.13 0.25 -0.01 -0.32 -0.21 10 1 0.01 0.17 0.12 0.00 -0.14 -0.40 0.02 0.46 0.31 11 1 -0.01 -0.17 0.12 0.00 -0.14 0.40 -0.02 -0.46 0.31 12 1 -0.01 0.04 0.01 0.04 -0.17 -0.04 -0.01 -0.08 -0.04 13 1 0.00 0.03 0.01 -0.01 0.28 0.08 -0.01 0.04 -0.02 14 1 0.00 -0.03 0.01 -0.01 0.28 -0.08 0.01 -0.04 -0.02 15 1 0.01 -0.04 0.01 0.04 -0.17 0.04 0.01 0.08 -0.04 16 1 -0.02 -0.47 0.33 -0.05 0.10 0.23 0.00 -0.13 0.08 19 20 21 B A A Frequencies -- 1181.0139 1306.2810 1376.2919 Red. masses -- 1.3551 1.9527 1.1609 Frc consts -- 1.1136 1.9632 1.2956 IR Inten -- 6.9622 0.0132 0.5822 Raman Activ -- 1.6322 1.7002 21.3703 Depolar (P) -- 0.7500 0.5999 0.3739 Depolar (U) -- 0.8571 0.7499 0.5443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.07 0.11 0.04 -0.06 0.00 -0.05 -0.02 2 6 0.03 -0.02 -0.04 -0.05 -0.04 0.05 -0.01 0.02 -0.01 3 6 0.03 -0.02 0.04 0.05 0.04 0.05 0.01 -0.02 -0.01 4 6 -0.04 0.06 -0.07 -0.11 -0.04 -0.06 0.00 0.05 -0.02 5 6 0.01 0.00 0.05 0.14 0.03 0.01 0.02 -0.06 0.00 6 6 0.01 0.00 -0.05 -0.14 -0.03 0.01 -0.02 0.06 0.00 7 1 -0.16 0.28 -0.06 -0.27 0.12 0.15 0.04 -0.04 0.00 8 1 0.04 -0.18 0.15 -0.06 0.17 -0.23 -0.01 -0.02 -0.04 9 1 -0.16 0.28 0.06 0.27 -0.12 0.15 -0.04 0.04 0.00 10 1 -0.04 -0.50 -0.03 0.09 0.19 -0.27 0.00 0.05 0.05 11 1 -0.04 -0.50 0.03 -0.09 -0.19 -0.27 0.00 -0.05 0.05 12 1 0.04 0.12 0.11 -0.15 0.08 -0.06 0.01 0.59 0.34 13 1 0.01 -0.17 -0.11 0.13 -0.05 0.30 0.03 -0.12 -0.06 14 1 0.01 -0.17 0.11 -0.13 0.05 0.30 -0.03 0.12 -0.06 15 1 0.04 0.12 -0.11 0.15 -0.08 -0.06 -0.01 -0.59 0.34 16 1 0.04 -0.18 -0.15 0.06 -0.17 -0.23 0.01 0.02 -0.04 22 23 24 B A B Frequencies -- 1386.9859 1464.0596 1465.2012 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5031 1.5934 1.5798 IR Inten -- 0.6775 0.0428 1.3037 Raman Activ -- 11.2489 21.4590 25.8955 Depolar (P) -- 0.7500 0.3114 0.7500 Depolar (U) -- 0.8571 0.4749 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.04 0.06 0.00 0.00 -0.06 0.00 0.01 2 6 0.02 0.03 -0.04 -0.08 0.01 -0.02 0.08 -0.01 0.01 3 6 0.02 0.03 0.04 0.08 -0.01 -0.02 0.08 -0.01 -0.01 4 6 -0.07 -0.04 -0.04 -0.06 0.00 0.00 -0.06 0.00 -0.01 5 6 0.06 -0.01 0.01 -0.01 0.03 0.01 -0.01 -0.02 -0.01 6 6 0.06 -0.01 -0.01 0.01 -0.03 0.01 -0.01 -0.02 0.01 7 1 -0.18 0.08 0.10 0.03 0.00 -0.01 0.01 0.00 0.01 8 1 0.02 -0.07 0.09 -0.10 0.18 -0.25 0.10 -0.16 0.24 9 1 -0.18 0.08 -0.10 -0.03 0.00 -0.01 0.01 0.00 -0.01 10 1 -0.06 -0.02 0.09 0.12 -0.32 0.47 -0.12 0.34 -0.49 11 1 -0.06 -0.02 -0.09 -0.12 0.32 0.47 -0.12 0.34 0.49 12 1 -0.03 -0.20 -0.13 0.01 -0.04 -0.02 -0.03 0.13 0.06 13 1 0.06 0.47 0.36 -0.01 -0.19 -0.08 -0.02 0.01 -0.05 14 1 0.06 0.47 -0.36 0.01 0.19 -0.08 -0.02 0.01 0.05 15 1 -0.03 -0.20 0.13 -0.01 0.04 -0.02 -0.03 0.13 -0.06 16 1 0.02 -0.07 -0.09 0.10 -0.18 -0.25 0.10 -0.16 -0.24 25 26 27 A B A Frequencies -- 1484.1428 1511.5033 1614.3866 Red. masses -- 1.2420 1.3229 1.1717 Frc consts -- 1.6118 1.7807 1.7992 IR Inten -- 1.0477 1.4536 2.2881 Raman Activ -- 6.8549 3.4835 11.0892 Depolar (P) -- 0.4925 0.7500 0.1590 Depolar (U) -- 0.6600 0.8571 0.2743 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.03 -0.02 -0.01 -0.02 0.02 -0.04 0.06 2 6 -0.02 -0.01 0.01 0.02 0.00 0.01 0.02 0.00 0.01 3 6 0.02 0.01 0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 4 6 -0.03 -0.01 -0.03 -0.02 -0.01 0.02 -0.02 0.04 0.06 5 6 -0.04 -0.08 -0.02 0.00 0.08 0.08 0.01 -0.02 0.00 6 6 0.04 0.08 -0.02 0.00 0.08 -0.08 -0.01 0.02 0.00 7 1 -0.09 0.02 0.06 0.06 -0.01 -0.04 0.42 -0.12 -0.15 8 1 -0.02 0.01 -0.04 0.03 -0.08 0.09 -0.02 0.23 -0.34 9 1 0.09 -0.02 0.06 0.06 -0.01 0.04 -0.42 0.12 -0.15 10 1 0.05 -0.12 0.15 -0.03 0.05 -0.04 0.00 0.10 -0.16 11 1 -0.05 0.12 0.15 -0.03 0.05 0.04 0.00 -0.10 -0.16 12 1 0.00 0.04 0.06 0.05 -0.57 -0.24 -0.17 -0.02 -0.07 13 1 -0.04 0.62 0.20 0.00 -0.24 -0.12 0.01 0.17 -0.09 14 1 0.04 -0.62 0.20 0.00 -0.24 0.12 -0.01 -0.17 -0.09 15 1 0.00 -0.04 0.06 0.05 -0.57 0.24 0.17 0.02 -0.07 16 1 0.02 -0.01 -0.04 0.03 -0.08 -0.09 0.02 -0.23 -0.34 28 29 30 B B A Frequencies -- 1617.6808 1645.5757 1650.0062 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0643 15.8096 1.3078 Raman Activ -- 16.5110 17.8231 12.1469 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 0.04 -0.07 -0.01 0.01 0.00 0.01 -0.02 0.01 2 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 -0.02 0.04 0.07 -0.01 0.01 0.00 -0.01 0.02 0.01 5 6 0.01 -0.02 -0.02 -0.04 0.02 -0.04 -0.03 0.00 -0.05 6 6 0.01 -0.02 0.02 -0.04 0.02 0.04 0.03 0.00 -0.05 7 1 0.45 -0.13 -0.16 0.02 -0.01 -0.01 0.14 -0.03 -0.05 8 1 0.02 -0.24 0.36 0.00 -0.02 0.02 0.00 0.08 -0.10 9 1 0.45 -0.13 0.16 0.02 -0.01 0.01 -0.14 0.03 -0.05 10 1 0.00 -0.12 0.18 -0.01 0.00 -0.02 0.00 0.05 -0.04 11 1 0.00 -0.12 -0.18 -0.01 0.00 0.02 0.00 -0.05 -0.04 12 1 -0.05 0.03 -0.02 0.48 -0.04 0.13 0.46 -0.05 0.11 13 1 0.01 0.11 0.05 -0.02 -0.22 0.45 -0.02 -0.15 0.46 14 1 0.01 0.11 -0.05 -0.02 -0.22 -0.45 0.02 0.15 0.46 15 1 -0.05 0.03 0.02 0.48 -0.04 -0.13 -0.46 0.05 0.11 16 1 0.02 -0.24 -0.36 0.00 -0.02 -0.02 0.00 -0.08 -0.10 31 32 33 B A B Frequencies -- 1858.1773 1858.6802 3184.2748 Red. masses -- 4.0310 4.0966 1.0617 Frc consts -- 8.2005 8.3384 6.3424 IR Inten -- 8.7256 6.5709 15.8689 Raman Activ -- 12.3815 31.8369 44.2434 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 0.12 -0.14 0.20 0.12 -0.14 0.20 0.00 0.00 0.00 2 6 -0.14 0.12 -0.17 -0.14 0.12 -0.17 0.00 0.00 0.00 3 6 -0.14 0.12 0.17 0.14 -0.12 -0.17 0.00 0.00 0.00 4 6 0.12 -0.14 -0.20 -0.12 0.14 0.20 0.00 0.00 0.00 5 6 -0.01 0.02 0.02 0.01 -0.02 -0.03 -0.01 0.02 -0.04 6 6 -0.01 0.02 -0.02 -0.01 0.02 -0.03 -0.01 0.02 0.04 7 1 0.34 0.01 0.04 -0.34 -0.01 -0.05 0.00 0.00 0.00 8 1 -0.14 -0.19 0.29 -0.14 -0.19 0.29 -0.01 0.00 0.00 9 1 0.34 0.01 -0.04 0.34 0.01 -0.05 0.00 0.00 0.00 10 1 0.11 0.15 -0.23 0.11 0.14 -0.22 0.00 0.00 0.00 11 1 0.11 0.15 0.23 -0.11 -0.14 -0.22 0.00 0.00 0.00 12 1 0.04 0.06 0.06 -0.01 -0.06 -0.06 -0.21 -0.28 0.54 13 1 -0.01 -0.09 -0.07 0.01 0.06 0.10 0.30 0.01 -0.01 14 1 -0.01 -0.09 0.07 -0.01 -0.06 0.10 0.30 0.01 0.01 15 1 0.04 0.06 -0.06 0.01 0.06 -0.06 -0.21 -0.28 -0.54 16 1 -0.14 -0.19 -0.29 0.14 0.19 0.29 -0.01 0.00 0.00 34 35 36 A A B Frequencies -- 3197.8913 3224.9426 3241.3370 Red. masses -- 1.0595 1.1019 1.0986 Frc consts -- 6.3835 6.7523 6.8008 IR Inten -- 51.8038 7.0101 27.2754 Raman Activ -- 185.4339 103.8517 24.5053 Depolar (P) -- 0.0851 0.7470 0.7500 Depolar (U) -- 0.1568 0.8552 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 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.02 -0.02 0.04 -0.06 -0.01 0.03 0.06 0.01 -0.02 6 6 -0.02 0.02 0.04 0.06 0.01 0.03 0.06 0.01 0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 10 1 0.01 0.00 0.00 0.06 0.00 0.00 0.12 0.00 -0.01 11 1 -0.01 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.01 12 1 0.19 0.25 -0.49 0.11 0.17 -0.34 -0.08 -0.13 0.24 13 1 -0.40 -0.01 0.01 0.58 0.00 0.00 -0.63 0.00 0.00 14 1 0.40 0.01 0.01 -0.58 0.00 0.00 -0.63 0.00 0.00 15 1 -0.19 -0.25 -0.49 -0.11 -0.17 -0.34 -0.08 -0.13 -0.24 16 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 37 38 39 A B B Frequencies -- 3303.1921 3304.8954 3316.4669 Red. masses -- 1.0702 1.0688 1.0853 Frc consts -- 6.8802 6.8780 7.0332 IR Inten -- 2.0870 37.2459 6.3959 Raman Activ -- 21.0975 20.7601 6.3436 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 -0.04 0.00 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 2 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.03 -0.01 0.02 3 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.03 -0.01 -0.02 4 6 0.04 0.00 0.01 0.04 0.00 0.01 -0.04 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.14 0.17 0.26 0.15 0.18 0.28 0.11 0.13 0.20 8 1 0.30 0.00 -0.02 -0.32 0.00 0.02 -0.46 -0.01 0.03 9 1 -0.14 -0.17 0.26 0.15 0.18 -0.28 0.11 0.13 -0.20 10 1 0.53 0.01 -0.05 -0.50 -0.01 0.05 0.45 0.01 -0.04 11 1 -0.53 -0.01 -0.05 -0.50 -0.01 -0.05 0.45 0.01 0.04 12 1 -0.01 -0.01 0.03 -0.01 -0.02 0.03 0.01 0.01 -0.03 13 1 -0.04 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 14 1 0.04 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 15 1 0.01 0.01 0.03 -0.01 -0.02 -0.03 0.01 0.01 0.03 16 1 -0.30 0.00 -0.02 -0.32 0.00 -0.02 -0.46 -0.01 -0.03 40 41 42 A A B Frequencies -- 3316.5786 3385.4973 3385.8803 Red. masses -- 1.0835 1.1138 1.1138 Frc consts -- 7.0223 7.5218 7.5232 IR Inten -- 2.6035 9.9741 32.0184 Raman Activ -- 224.2388 78.1422 48.4171 Depolar (P) -- 0.1378 0.5338 0.7500 Depolar (U) -- 0.2422 0.6960 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.03 0.02 -0.02 0.05 0.02 -0.04 -0.05 -0.02 0.04 3 6 0.03 -0.02 -0.02 -0.05 -0.02 -0.04 -0.05 -0.02 -0.04 4 6 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 0.14 0.21 0.21 0.28 0.42 0.21 0.28 0.42 8 1 0.48 0.01 -0.03 -0.42 0.00 0.02 0.42 0.00 -0.02 9 1 -0.12 -0.14 0.21 -0.21 -0.28 0.42 0.21 0.28 -0.42 10 1 -0.43 -0.01 0.04 -0.12 0.00 0.01 0.12 0.00 -0.01 11 1 0.43 0.01 0.04 0.12 0.00 0.01 0.12 0.00 0.01 12 1 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 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 -0.48 -0.01 -0.03 0.42 0.00 0.02 0.42 0.00 0.02 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 314.15086 825.437781011.74467 X -0.13270 0.00000 0.99116 Y 0.99116 0.00000 0.13270 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27571 0.10493 0.08561 Rotational constants (GHZ): 5.74482 2.18640 1.78379 Zero-point vibrational energy 401603.0 (Joules/Mol) 95.98542 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.45 141.23 163.13 416.87 556.24 (Kelvin) 669.75 695.89 982.79 1049.26 1263.47 1336.58 1512.07 1543.06 1549.97 1594.64 1598.03 1667.45 1673.40 1699.21 1879.44 1980.17 1995.56 2106.45 2108.10 2135.35 2174.71 2322.74 2327.48 2367.61 2373.99 2673.50 2674.22 4581.46 4601.05 4639.97 4663.56 4752.55 4755.00 4771.65 4771.81 4870.97 4871.52 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.122188 Sum of electronic and zero-point Energies= -231.538705 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.569479 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 81.301 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 16.485 Vibration 1 0.597 1.972 4.344 Vibration 2 0.604 1.950 3.491 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 0.627108D-56 -56.202658 -129.411402 Total V=0 0.142910D+15 14.155063 32.593237 Vib (Bot) 0.234036D-68 -68.630718 -158.028069 Vib (Bot) 1 0.324758D+01 0.511559 1.177909 Vib (Bot) 2 0.209149D+01 0.320455 0.737875 Vib (Bot) 3 0.180507D+01 0.256494 0.590598 Vib (Bot) 4 0.660116D+00 -0.180380 -0.415340 Vib (Bot) 5 0.465497D+00 -0.332083 -0.764649 Vib (Bot) 6 0.363721D+00 -0.439232 -1.011369 Vib (Bot) 7 0.344700D+00 -0.462559 -1.065080 Vib (V=0) 0.533338D+02 1.727002 3.976570 Vib (V=0) 1 0.378584D+01 0.578162 1.331268 Vib (V=0) 2 0.265042D+01 0.423315 0.974719 Vib (V=0) 3 0.237304D+01 0.375305 0.864171 Vib (V=0) 4 0.132810D+01 0.123231 0.283751 Vib (V=0) 5 0.118315D+01 0.073038 0.168176 Vib (V=0) 6 0.111830D+01 0.048558 0.111808 Vib (V=0) 7 0.110730D+01 0.044267 0.101928 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.916776D+05 4.962263 11.426033 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002760 0.000001872 -0.000000023 2 6 0.000002123 0.000000462 0.000004517 3 6 -0.000002123 0.000000462 -0.000004517 4 6 -0.000002760 0.000001872 0.000000023 5 6 -0.000006029 0.000001683 0.000000034 6 6 0.000006029 0.000001683 -0.000000034 7 1 0.000000223 -0.000002240 -0.000001461 8 1 -0.000003471 0.000000185 -0.000000466 9 1 -0.000000223 -0.000002240 0.000001461 10 1 0.000001698 0.000006452 -0.000000784 11 1 -0.000001698 0.000006452 0.000000784 12 1 0.000003772 -0.000004765 0.000000522 13 1 0.000005622 -0.000003649 -0.000002029 14 1 -0.000005622 -0.000003649 0.000002029 15 1 -0.000003772 -0.000004765 -0.000000522 16 1 0.000003471 0.000000185 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006452 RMS 0.000003071 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 0.03320 0.03337 0.05708 Eigenvalues --- 0.05858 0.05984 0.06660 0.07313 0.07646 Eigenvalues --- 0.08358 0.09609 0.11481 0.11982 0.12971 Eigenvalues --- 0.14972 0.17152 0.18594 0.19841 0.22149 Eigenvalues --- 0.25019 0.27783 0.28963 0.35804 0.43591 Eigenvalues --- 0.57901 0.63350 0.65641 0.75184 0.82995 Eigenvalues --- 0.84107 0.88863 0.96561 1.04594 1.07747 Eigenvalues --- 1.70534 1.70772 Angle between quadratic step and forces= 62.70 degrees. ClnCor: largest displacement from symmetrization is 1.04D-11 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.20D-15 for atom 8. TrRot= 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.75906 0.00000 0.00000 0.00009 0.00008 -2.75898 Y1 -0.20776 0.00000 0.00000 -0.00002 -0.00002 -0.20778 Z1 -0.88534 0.00000 0.00000 0.00003 0.00003 -0.88531 X2 -4.13240 0.00000 0.00000 0.00005 0.00005 -4.13235 Y2 -1.86319 0.00000 0.00000 0.00001 0.00001 -1.86318 Z2 0.36158 0.00000 0.00000 0.00004 0.00005 0.36163 X3 4.13240 0.00000 0.00000 -0.00005 -0.00005 4.13235 Y3 -1.86319 0.00000 0.00000 0.00001 0.00001 -1.86318 Z3 -0.36158 0.00000 0.00000 -0.00004 -0.00005 -0.36163 X4 2.75906 0.00000 0.00000 -0.00009 -0.00008 2.75898 Y4 -0.20776 0.00000 0.00000 -0.00002 -0.00002 -0.20778 Z4 0.88534 0.00000 0.00000 -0.00003 -0.00003 0.88531 X5 1.43752 -0.00001 0.00000 -0.00001 -0.00001 1.43751 Y5 2.03059 0.00000 0.00000 0.00002 0.00002 2.03061 Z5 -0.28405 0.00000 0.00000 -0.00001 -0.00001 -0.28406 X6 -1.43752 0.00001 0.00000 0.00001 0.00001 -1.43751 Y6 2.03059 0.00000 0.00000 0.00002 0.00002 2.03061 Z6 0.28405 0.00000 0.00000 0.00001 0.00001 0.28406 X7 5.03640 0.00000 0.00000 -0.00013 -0.00012 5.03627 Y7 -3.42167 0.00000 0.00000 -0.00007 -0.00007 -3.42174 Z7 0.56985 0.00000 0.00000 -0.00009 -0.00010 0.56975 X8 -4.40698 0.00000 0.00000 -0.00011 -0.00010 -4.40708 Y8 -1.73297 0.00000 0.00000 0.00012 0.00012 -1.73285 Z8 2.36940 0.00000 0.00000 0.00001 0.00002 2.36941 X9 -5.03640 0.00000 0.00000 0.00013 0.00012 -5.03627 Y9 -3.42167 0.00000 0.00000 -0.00007 -0.00007 -3.42174 Z9 -0.56985 0.00000 0.00000 0.00009 0.00010 -0.56975 X10 -2.52030 0.00000 0.00000 0.00020 0.00019 -2.52011 Y10 -0.40628 0.00001 0.00000 -0.00001 -0.00001 -0.40629 Z10 -2.89642 0.00000 0.00000 0.00004 0.00004 -2.89637 X11 2.52030 0.00000 0.00000 -0.00020 -0.00019 2.52011 Y11 -0.40628 0.00001 0.00000 -0.00001 -0.00001 -0.40629 Z11 2.89642 0.00000 0.00000 -0.00004 -0.00004 2.89637 X12 2.24606 0.00000 0.00000 0.00010 0.00010 2.24616 Y12 3.76372 0.00000 0.00000 -0.00005 -0.00005 3.76368 Z12 0.46540 0.00000 0.00000 0.00002 0.00001 0.46541 X13 1.73599 0.00001 0.00000 0.00006 0.00005 1.73604 Y13 2.03937 0.00000 0.00000 -0.00001 -0.00001 2.03936 Z13 -2.31243 0.00000 0.00000 -0.00001 -0.00001 -2.31244 X14 -1.73599 -0.00001 0.00000 -0.00006 -0.00005 -1.73604 Y14 2.03937 0.00000 0.00000 -0.00001 -0.00001 2.03936 Z14 2.31243 0.00000 0.00000 0.00001 0.00001 2.31244 X15 -2.24606 0.00000 0.00000 -0.00010 -0.00010 -2.24616 Y15 3.76372 0.00000 0.00000 -0.00005 -0.00005 3.76368 Z15 -0.46540 0.00000 0.00000 -0.00002 -0.00001 -0.46541 X16 4.40698 0.00000 0.00000 0.00011 0.00010 4.40708 Y16 -1.73297 0.00000 0.00000 0.00012 0.00012 -1.73285 Z16 -2.36940 0.00000 0.00000 -0.00001 -0.00002 -2.36941 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000190 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-2.423056D-09 Optimization completed. -- Stationary point found. 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AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 06 17:46:07 2014.