Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5196. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\HEXADIENE_GAUCHE6_freq.ch k 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; ---------------------- hexadiene_gauche6_freq ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44311 1.381 0.16045 C -2.28638 0.70607 -0.02183 C 1.78701 0.16605 -0.2098 C -1.41226 -0.1986 -0.40935 C 0.95715 -1.09386 -0.09341 C -0.45581 -0.93023 0.50493 H 0.48145 1.60907 0.57243 H -2.96171 1.1726 -0.71328 H -1.36753 -0.48519 -1.44638 H 1.51107 -1.80337 0.5169 H 2.11945 2.2069 0.04563 H -2.36431 1.01813 1.00397 H 2.76441 0.00895 -0.6344 H 0.87166 -1.54649 -1.0791 H -0.39978 -0.43515 1.46769 H -0.85164 -1.92805 0.68063 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 1.443106 1.380997 0.160451 2 6 0 -2.286381 0.706071 -0.021831 3 6 0 1.787014 0.166049 -0.209800 4 6 0 -1.412257 -0.198598 -0.409352 5 6 0 0.957153 -1.093862 -0.093410 6 6 0 -0.455813 -0.930225 0.504926 7 1 0 0.481445 1.609067 0.572429 8 1 0 -2.961706 1.172601 -0.713284 9 1 0 -1.367526 -0.485188 -1.446376 10 1 0 1.511067 -1.803366 0.516897 11 1 0 2.119451 2.206898 0.045633 12 1 0 -2.364306 1.018126 1.003968 13 1 0 2.764408 0.008950 -0.634402 14 1 0 0.871663 -1.546492 -1.079095 15 1 0 -0.399780 -0.435151 1.467691 16 1 0 -0.851644 -1.928047 0.680633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.794447 0.000000 3 C 1.315848 4.113332 0.000000 4 C 3.312536 1.316317 3.226162 0.000000 5 C 2.534861 3.710175 1.513140 2.552532 0.000000 6 C 3.011030 2.511158 2.596714 1.511942 1.543132 7 H 1.070763 2.971432 2.097306 2.796007 2.824087 8 H 4.495466 1.073229 4.880265 2.091256 4.569306 9 H 3.736869 2.071888 3.450268 1.076826 2.757741 10 H 3.204971 4.583461 2.117270 3.461075 1.087516 11 H 1.073656 4.654932 2.083465 4.297253 3.502183 12 H 3.916578 1.075041 4.408257 2.093869 4.086174 13 H 2.064011 5.135337 1.077156 4.187870 2.185186 14 H 3.230048 4.020583 2.127519 2.735263 1.088006 15 H 2.898879 2.660888 2.820902 2.145777 2.170761 16 H 4.060325 3.080666 3.484340 2.119752 2.136996 6 7 8 9 10 6 C 0.000000 7 H 2.707584 0.000000 8 H 3.490761 3.701196 0.000000 9 H 2.199286 3.446762 2.413938 0.000000 10 H 2.152007 3.564815 5.511390 3.725363 0.000000 11 H 4.084663 1.821532 5.240599 4.651067 4.083435 12 H 2.772627 2.938322 1.824748 3.042648 4.818358 13 H 3.542590 3.037883 5.843688 4.239853 2.486130 14 H 2.156641 3.582925 4.714022 2.505041 1.738394 15 H 1.084045 2.399350 3.728939 3.070964 2.535223 16 H 1.087752 3.781535 4.001173 2.621477 2.371657 11 12 13 14 15 11 H 0.000000 12 H 4.736630 0.000000 13 H 2.389434 5.477810 0.000000 14 H 4.112168 4.624707 2.489907 0.000000 15 H 3.917805 2.487251 3.824671 3.055776 0.000000 16 H 5.131121 3.327556 4.307796 2.492391 1.747106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443106 1.380997 0.160451 2 6 0 -2.286381 0.706071 -0.021831 3 6 0 1.787014 0.166049 -0.209800 4 6 0 -1.412257 -0.198598 -0.409352 5 6 0 0.957153 -1.093862 -0.093410 6 6 0 -0.455813 -0.930225 0.504926 7 1 0 0.481445 1.609067 0.572429 8 1 0 -2.961706 1.172601 -0.713284 9 1 0 -1.367526 -0.485188 -1.446376 10 1 0 1.511067 -1.803366 0.516897 11 1 0 2.119451 2.206898 0.045633 12 1 0 -2.364306 1.018126 1.003968 13 1 0 2.764408 0.008950 -0.634402 14 1 0 0.871663 -1.546492 -1.079095 15 1 0 -0.399780 -0.435151 1.467691 16 1 0 -0.851644 -1.928047 0.680633 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7002489 2.3981406 1.8684451 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9185034433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160197 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4698932. 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= 1.70D+01 1.77D+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= 6.40D-01 1.61D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 7.63D-02 1.02D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 1.64D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 3.24D-04 5.36D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.52D-05 7.82D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.97D-07 1.05D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-09 1.28D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.47D-11 9.80D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.59D-13 2.03D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699300. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 5.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-05 8.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 6.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 4.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 2.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 292 with 51 vectors. Isotropic polarizability for W= 0.000000 55.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73577 -0.65623 -0.63294 -0.61761 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54386 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18785 0.19985 0.27426 0.29064 0.30542 Alpha virt. eigenvalues -- 0.32661 0.34767 0.35551 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39762 0.42512 0.50953 0.52383 Alpha virt. eigenvalues -- 0.59568 0.61771 0.87418 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96032 0.97486 1.02560 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08891 1.09458 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23740 1.29962 1.34393 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37800 1.39579 1.41214 1.43920 Alpha virt. eigenvalues -- 1.45568 1.48265 1.57860 1.63413 1.67194 Alpha virt. eigenvalues -- 1.73034 1.77555 2.02162 2.05143 2.26910 Alpha virt. eigenvalues -- 2.57194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207961 -0.001601 0.547561 -0.003295 -0.069260 -0.002012 2 C -0.001601 5.197732 0.000093 0.546557 0.001827 -0.079089 3 C 0.547561 0.000093 5.253995 0.004362 0.263889 -0.071136 4 C -0.003295 0.546557 0.004362 5.271391 -0.084681 0.264599 5 C -0.069260 0.001827 0.263889 -0.084681 5.439342 0.254138 6 C -0.002012 -0.079089 -0.071136 0.264599 0.254138 5.445831 7 H 0.394865 0.002509 -0.048621 0.001550 -0.003630 -0.001659 8 H 0.000009 0.396765 0.000000 -0.050905 -0.000066 0.002574 9 H -0.000007 -0.039822 0.000289 0.398274 -0.000977 -0.040462 10 H 0.000786 -0.000045 -0.050227 0.003670 0.388655 -0.040389 11 H 0.396973 0.000015 -0.052781 0.000031 0.002569 -0.000002 12 H -0.000025 0.400340 -0.000004 -0.055827 0.000025 -0.001587 13 H -0.045006 0.000000 0.404301 -0.000058 -0.042546 0.002197 14 H 0.001095 0.000102 -0.049248 -0.002434 0.382864 -0.043156 15 H 0.001617 0.001949 -0.001169 -0.049037 -0.039263 0.390943 16 H -0.000061 -0.000595 0.003430 -0.050426 -0.046792 0.388919 7 8 9 10 11 12 1 C 0.394865 0.000009 -0.000007 0.000786 0.396973 -0.000025 2 C 0.002509 0.396765 -0.039822 -0.000045 0.000015 0.400340 3 C -0.048621 0.000000 0.000289 -0.050227 -0.052781 -0.000004 4 C 0.001550 -0.050905 0.398274 0.003670 0.000031 -0.055827 5 C -0.003630 -0.000066 -0.000977 0.388655 0.002569 0.000025 6 C -0.001659 0.002574 -0.040462 -0.040389 -0.000002 -0.001587 7 H 0.450784 0.000011 0.000087 0.000054 -0.021078 0.000275 8 H 0.000011 0.465347 -0.002193 0.000000 0.000000 -0.021718 9 H 0.000087 -0.002193 0.456249 -0.000016 0.000000 0.002297 10 H 0.000054 0.000000 -0.000016 0.507674 -0.000055 0.000000 11 H -0.021078 0.000000 0.000000 -0.000055 0.469749 0.000000 12 H 0.000275 -0.021718 0.002297 0.000000 0.000000 0.472054 13 H 0.002184 0.000000 -0.000009 -0.000554 -0.002799 0.000000 14 H 0.000062 0.000000 0.002456 -0.029122 -0.000053 0.000003 15 H 0.000411 0.000043 0.002112 -0.001614 -0.000025 0.002021 16 H 0.000124 -0.000071 0.000518 -0.002450 0.000000 0.000127 13 14 15 16 1 C -0.045006 0.001095 0.001617 -0.000061 2 C 0.000000 0.000102 0.001949 -0.000595 3 C 0.404301 -0.049248 -0.001169 0.003430 4 C -0.000058 -0.002434 -0.049037 -0.050426 5 C -0.042546 0.382864 -0.039263 -0.046792 6 C 0.002197 -0.043156 0.390943 0.388919 7 H 0.002184 0.000062 0.000411 0.000124 8 H 0.000000 0.000000 0.000043 -0.000071 9 H -0.000009 0.002456 0.002112 0.000518 10 H -0.000554 -0.029122 -0.001614 -0.002450 11 H -0.002799 -0.000053 -0.000025 0.000000 12 H 0.000000 0.000003 0.002021 0.000127 13 H 0.466372 -0.000600 0.000004 -0.000030 14 H -0.000600 0.519194 0.003138 -0.000898 15 H 0.000004 0.003138 0.491462 -0.023218 16 H -0.000030 -0.000898 -0.023218 0.501130 Mulliken charges: 1 1 C -0.429601 2 C -0.426735 3 C -0.204735 4 C -0.193769 5 C -0.446093 6 C -0.469711 7 H 0.222071 8 H 0.210203 9 H 0.221204 10 H 0.223630 11 H 0.207458 12 H 0.202018 13 H 0.216546 14 H 0.216596 15 H 0.220626 16 H 0.230292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000072 2 C -0.014514 3 C 0.011811 4 C 0.027435 5 C -0.005868 6 C -0.018792 APT charges: 1 1 C -0.150394 2 C -0.145884 3 C 0.033239 4 C 0.030051 5 C 0.109611 6 C 0.068944 7 H 0.054269 8 H 0.032496 9 H 0.014842 10 H -0.038444 11 H 0.028156 12 H 0.038385 13 H -0.002247 14 H -0.026947 15 H -0.013148 16 H -0.032930 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067969 2 C -0.075003 3 C 0.030993 4 C 0.044894 5 C 0.044220 6 C 0.022865 Electronic spatial extent (au): = 702.3109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5199 Z= -0.0290 Tot= 0.5362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0975 YY= -37.8976 ZZ= -38.9863 XY= -1.4896 XZ= -0.7022 YZ= 0.9621 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4370 YY= 0.7629 ZZ= -0.3259 XY= -1.4896 XZ= -0.7022 YZ= 0.9621 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2908 YYY= 0.1508 ZZZ= -0.6326 XYY= 1.6985 XXY= 5.1653 XXZ= -4.5772 XZZ= -4.3008 YZZ= -1.6721 YYZ= 1.5575 XYZ= -0.5759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4960 YYYY= -260.9034 ZZZZ= -88.6418 XXXY= -16.2493 XXXZ= -5.1053 YYYX= 5.9788 YYYZ= 0.4080 ZZZX= -0.1241 ZZZY= 3.3085 XXYY= -137.9889 XXZZ= -116.5613 YYZZ= -60.3641 XXYZ= -2.5623 YYXZ= 0.1675 ZZXY= -5.1090 N-N= 2.209185034433D+02 E-N=-9.800660552020D+02 KE= 2.312718644676D+02 Exact polarizability: 58.794 -11.917 64.432 -4.182 6.644 42.234 Approx polarizability: 45.755 -11.667 56.410 -4.621 7.943 38.994 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.2000 -0.0008 -0.0007 -0.0005 0.3524 1.6452 Low frequencies --- 87.1916 121.7301 142.2233 Diagonal vibrational polarizability: 2.6977725 1.9788581 2.7248658 Diagonal vibrational hyperpolarizability: -36.7834339 6.4420529 13.2665718 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 87.1915 121.7300 142.2233 Red. masses -- 2.0898 2.2585 2.0726 Frc consts -- 0.0094 0.0197 0.0247 IR Inten -- 0.0167 0.2698 0.1260 Raman Activ -- 9.9589 5.9461 6.5291 Depolar (P) -- 0.7221 0.7495 0.7441 Depolar (U) -- 0.8386 0.8568 0.8533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.12 0.17 -0.03 0.13 0.13 0.02 0.00 2 6 0.16 0.10 -0.08 -0.14 -0.10 -0.06 -0.08 -0.03 -0.01 3 6 -0.07 0.05 -0.07 -0.01 0.00 -0.14 0.11 -0.02 0.11 4 6 -0.06 -0.15 0.02 0.00 0.02 -0.01 -0.14 -0.10 0.02 5 6 -0.01 0.02 -0.03 -0.02 0.02 0.02 -0.03 0.06 -0.10 6 6 0.01 -0.04 0.04 0.01 0.10 0.05 0.01 0.07 0.00 7 1 0.05 -0.05 0.32 0.31 -0.05 0.49 0.04 0.11 -0.25 8 1 0.11 0.02 -0.09 -0.14 -0.17 -0.11 -0.21 -0.18 0.01 9 1 -0.29 -0.44 0.10 0.12 0.05 -0.01 -0.31 -0.30 0.07 10 1 0.05 0.04 -0.06 0.00 0.07 0.06 -0.07 -0.11 -0.26 11 1 -0.06 0.03 0.07 0.16 -0.04 0.01 0.23 -0.04 0.16 12 1 0.38 0.40 -0.15 -0.27 -0.13 -0.06 0.08 0.17 -0.06 13 1 -0.15 0.12 -0.27 -0.16 0.01 -0.48 0.20 -0.11 0.35 14 1 -0.05 0.01 -0.02 -0.07 -0.07 0.06 -0.11 0.24 -0.18 15 1 0.02 0.03 0.00 0.03 0.18 0.01 0.08 0.17 -0.06 16 1 0.07 -0.05 0.12 0.00 0.12 0.15 0.07 0.07 0.15 4 5 6 A A A Frequencies -- 270.9227 348.1991 460.7897 Red. masses -- 2.3383 2.0306 2.2012 Frc consts -- 0.1011 0.1451 0.2754 IR Inten -- 0.1328 0.2491 0.2518 Raman Activ -- 2.4289 2.3201 4.9766 Depolar (P) -- 0.7071 0.7176 0.3341 Depolar (U) -- 0.8284 0.8356 0.5009 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.10 -0.04 0.08 0.10 -0.03 0.02 0.05 0.01 2 6 0.01 -0.01 0.07 0.02 -0.01 -0.07 0.14 -0.11 0.07 3 6 0.01 0.05 0.00 -0.07 0.03 0.02 -0.12 -0.01 0.04 4 6 -0.10 -0.06 -0.06 0.08 -0.02 0.10 0.08 -0.05 -0.15 5 6 0.01 0.04 0.12 -0.10 0.03 -0.06 -0.11 -0.01 -0.01 6 6 -0.11 -0.12 -0.10 -0.04 -0.13 0.11 -0.02 0.09 0.00 7 1 0.24 0.23 0.06 0.11 0.26 -0.06 0.04 0.23 -0.03 8 1 -0.03 0.09 0.18 0.27 0.08 -0.26 0.05 0.08 0.29 9 1 -0.21 -0.03 -0.07 0.33 0.12 0.07 0.11 0.02 -0.16 10 1 -0.02 0.19 0.32 0.01 -0.10 -0.32 -0.09 -0.03 -0.06 11 1 0.25 0.02 -0.18 0.22 -0.02 -0.06 0.16 -0.07 0.01 12 1 0.15 -0.06 0.10 -0.28 -0.09 -0.07 0.32 -0.36 0.16 13 1 -0.05 -0.05 -0.09 -0.07 -0.06 0.05 -0.11 -0.06 0.08 14 1 0.21 -0.13 0.18 -0.25 0.25 -0.15 -0.15 0.04 -0.03 15 1 -0.30 -0.26 -0.01 -0.03 -0.26 0.17 0.03 0.41 -0.17 16 1 -0.03 -0.19 -0.31 -0.02 -0.17 -0.05 -0.07 0.18 0.35 7 8 9 A A A Frequencies -- 612.0032 619.2641 685.2074 Red. masses -- 1.4239 1.6345 1.5207 Frc consts -- 0.3142 0.3693 0.4207 IR Inten -- 10.5970 5.2394 10.7627 Raman Activ -- 12.1566 0.1718 15.0964 Depolar (P) -- 0.7140 0.6647 0.6792 Depolar (U) -- 0.8331 0.7986 0.8089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.03 0.00 0.06 -0.02 0.00 -0.04 0.00 2 6 0.03 -0.02 0.01 -0.04 0.00 0.00 0.03 -0.06 0.00 3 6 0.12 -0.01 0.06 -0.09 -0.03 0.13 0.00 -0.01 -0.06 4 6 -0.01 -0.03 -0.04 0.05 0.07 0.01 0.12 0.05 0.00 5 6 -0.01 0.08 0.04 0.03 -0.10 0.00 -0.08 0.10 0.03 6 6 -0.06 0.02 0.03 0.07 0.00 -0.05 -0.02 0.04 0.01 7 1 0.06 -0.28 0.29 0.17 0.25 0.28 -0.07 -0.10 -0.13 8 1 0.05 0.11 0.07 -0.29 -0.33 0.02 -0.31 -0.44 0.09 9 1 0.04 0.01 -0.05 -0.18 -0.13 0.05 -0.07 -0.24 0.08 10 1 -0.09 -0.22 -0.24 0.01 -0.23 -0.13 -0.06 0.08 0.00 11 1 -0.33 0.16 -0.43 0.02 -0.02 -0.49 0.02 -0.03 0.22 12 1 0.06 -0.13 0.04 0.12 0.26 -0.07 0.27 0.19 -0.06 13 1 -0.02 0.02 -0.29 -0.20 0.06 -0.15 0.04 -0.10 0.07 14 1 -0.18 0.38 -0.09 0.05 0.12 -0.10 -0.18 0.05 0.06 15 1 -0.20 -0.02 0.06 0.13 -0.06 -0.02 -0.22 -0.28 0.18 16 1 0.02 -0.03 -0.05 -0.09 0.05 -0.10 -0.06 -0.03 -0.41 10 11 12 A A A Frequencies -- 856.4842 921.6553 1047.2724 Red. masses -- 2.6872 2.1853 1.7583 Frc consts -- 1.1614 1.0937 1.1362 IR Inten -- 4.0058 0.2013 2.7773 Raman Activ -- 15.8791 4.3059 1.8165 Depolar (P) -- 0.2095 0.6815 0.6956 Depolar (U) -- 0.3465 0.8106 0.8205 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 0.01 0.02 0.07 0.01 0.03 -0.03 0.00 2 6 -0.03 0.02 -0.01 0.07 -0.06 0.03 -0.01 0.05 -0.01 3 6 0.12 0.11 -0.08 0.11 0.05 0.03 -0.01 -0.02 0.03 4 6 0.02 0.08 -0.10 0.08 -0.03 0.13 0.03 0.06 -0.04 5 6 0.04 -0.21 0.00 -0.13 -0.07 -0.07 -0.06 0.13 -0.01 6 6 -0.12 -0.10 0.14 -0.11 0.03 -0.12 0.02 -0.19 0.02 7 1 -0.07 -0.08 -0.09 -0.01 -0.17 0.09 -0.03 -0.23 -0.05 8 1 -0.34 -0.11 0.21 0.19 -0.27 -0.23 -0.31 -0.26 0.08 9 1 -0.05 -0.08 -0.05 0.02 0.00 0.12 -0.04 0.14 -0.07 10 1 0.18 -0.27 -0.20 -0.35 0.07 0.29 0.08 0.28 0.06 11 1 -0.08 0.23 0.27 -0.25 0.27 -0.10 -0.16 0.10 -0.08 12 1 0.24 0.02 0.01 -0.17 0.15 -0.05 0.01 0.09 -0.02 13 1 0.17 0.18 0.01 0.06 0.03 -0.07 -0.07 -0.25 -0.03 14 1 -0.17 -0.06 -0.05 0.17 -0.29 0.01 0.21 0.06 0.00 15 1 -0.08 0.05 0.06 0.13 0.13 -0.18 0.27 0.22 -0.20 16 1 -0.37 0.02 0.24 -0.22 0.11 0.09 0.03 -0.09 0.51 13 14 15 A A A Frequencies -- 1071.8641 1088.1169 1107.2392 Red. masses -- 1.4133 2.3235 1.2685 Frc consts -- 0.9566 1.6208 0.9162 IR Inten -- 0.9471 3.5569 78.8688 Raman Activ -- 1.5898 6.4495 2.4966 Depolar (P) -- 0.4025 0.7310 0.7457 Depolar (U) -- 0.5740 0.8446 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.04 -0.09 0.03 0.02 0.01 0.05 2 6 -0.04 0.02 -0.07 0.05 0.01 -0.02 0.09 0.10 -0.02 3 6 0.03 0.00 0.04 0.00 -0.03 0.03 0.00 0.01 -0.01 4 6 -0.02 0.01 -0.02 0.03 0.01 0.03 -0.02 -0.02 0.00 5 6 -0.08 -0.02 -0.09 0.15 0.07 -0.15 -0.01 -0.02 0.03 6 6 0.07 0.02 0.07 -0.21 0.03 0.08 0.03 0.01 -0.02 7 1 -0.01 -0.03 0.00 0.05 0.27 0.00 -0.11 0.04 -0.28 8 1 -0.17 0.31 0.26 -0.16 -0.16 0.07 -0.25 -0.28 0.05 9 1 0.19 -0.20 0.05 0.09 -0.16 0.09 -0.22 -0.20 0.04 10 1 -0.16 0.19 0.23 0.16 0.27 0.07 -0.04 -0.08 -0.02 11 1 -0.15 0.12 -0.25 0.15 -0.29 -0.38 -0.06 0.05 -0.09 12 1 0.28 -0.26 0.05 -0.03 -0.19 0.04 -0.53 -0.54 0.13 13 1 0.02 -0.01 0.02 0.04 0.21 0.04 -0.05 0.01 -0.13 14 1 0.06 -0.33 0.05 0.39 -0.10 -0.09 -0.10 0.02 0.02 15 1 0.25 -0.27 0.20 -0.16 0.07 0.06 0.00 -0.02 0.00 16 1 0.10 -0.04 -0.17 -0.22 0.03 0.07 0.05 -0.01 -0.07 16 17 18 A A A Frequencies -- 1114.5179 1162.6180 1167.7617 Red. masses -- 1.2519 1.2148 1.1737 Frc consts -- 0.9162 0.9674 0.9430 IR Inten -- 73.7973 1.7765 1.9165 Raman Activ -- 2.5627 4.9898 3.3368 Depolar (P) -- 0.7006 0.6823 0.7406 Depolar (U) -- 0.8240 0.8112 0.8510 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.12 0.01 0.00 -0.03 -0.03 0.01 -0.05 2 6 -0.03 -0.04 0.02 -0.05 -0.05 0.00 0.01 0.02 -0.02 3 6 -0.01 0.00 -0.02 -0.01 -0.01 0.03 0.04 -0.02 0.09 4 6 0.01 0.00 0.00 0.07 0.08 -0.01 -0.02 -0.03 0.02 5 6 0.01 0.00 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.01 0.01 0.00 7 1 -0.27 0.12 -0.71 -0.03 -0.09 -0.06 -0.07 0.05 -0.18 8 1 0.15 0.10 -0.07 0.30 0.38 -0.05 -0.15 -0.07 0.08 9 1 0.03 0.09 -0.03 -0.45 -0.55 0.14 0.24 0.13 -0.01 10 1 0.04 -0.03 -0.04 0.04 0.03 -0.01 -0.11 -0.03 0.05 11 1 -0.14 0.07 -0.38 0.02 0.02 0.19 0.20 -0.10 0.45 12 1 0.15 0.24 -0.05 -0.08 -0.16 0.04 0.12 0.00 0.00 13 1 -0.11 0.04 -0.25 -0.12 -0.06 -0.21 -0.26 0.14 -0.67 14 1 -0.03 0.04 0.00 0.14 0.09 -0.04 0.11 0.02 -0.03 15 1 -0.05 0.02 -0.01 0.12 0.02 -0.03 0.05 -0.03 0.02 16 1 -0.02 0.01 -0.01 -0.15 0.04 0.03 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 1222.9329 1258.9524 1374.0906 Red. masses -- 1.4720 1.6955 1.2670 Frc consts -- 1.2971 1.5833 1.4095 IR Inten -- 2.7813 4.0993 0.0855 Raman Activ -- 1.3152 1.0870 10.6509 Depolar (P) -- 0.5488 0.3300 0.6952 Depolar (U) -- 0.7087 0.4963 0.8202 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.01 -0.04 -0.04 0.03 0.02 0.02 -0.01 2 6 0.01 0.01 -0.04 -0.04 0.02 -0.07 -0.04 0.02 -0.04 3 6 -0.11 -0.02 0.00 0.04 0.03 -0.09 -0.02 -0.02 0.04 4 6 -0.02 -0.04 0.07 0.03 0.00 0.11 0.06 0.01 0.08 5 6 0.07 -0.02 0.01 -0.02 0.02 0.11 0.03 -0.01 -0.03 6 6 -0.04 0.06 -0.03 -0.02 -0.05 -0.11 -0.01 -0.02 -0.06 7 1 -0.05 -0.41 -0.06 0.01 0.24 -0.01 0.00 -0.06 0.00 8 1 -0.12 0.04 0.11 -0.19 0.21 0.21 -0.13 0.15 0.14 9 1 0.30 -0.01 0.08 0.27 -0.18 0.17 0.03 -0.09 0.11 10 1 0.19 -0.03 -0.10 -0.26 -0.25 -0.01 0.12 0.05 -0.04 11 1 -0.24 0.31 0.14 0.14 -0.20 -0.10 -0.06 0.09 0.03 12 1 0.13 -0.13 0.02 0.26 -0.20 0.03 0.11 -0.07 0.01 13 1 -0.13 -0.40 0.10 0.16 0.16 0.14 -0.04 0.00 -0.03 14 1 0.29 0.22 -0.12 0.05 0.30 -0.03 -0.36 -0.25 0.11 15 1 0.05 -0.04 0.01 0.28 0.07 -0.19 -0.57 0.30 -0.19 16 1 -0.22 0.12 -0.09 -0.09 0.02 0.14 0.40 -0.15 0.12 22 23 24 A A A Frequencies -- 1404.6730 1467.4263 1479.0799 Red. masses -- 1.1778 1.2638 1.2541 Frc consts -- 1.3692 1.6033 1.6164 IR Inten -- 1.7262 0.1609 2.8009 Raman Activ -- 8.1154 22.4590 17.2470 Depolar (P) -- 0.4987 0.4655 0.5323 Depolar (U) -- 0.6655 0.6353 0.6948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.09 -0.05 -0.05 2 6 0.00 0.00 -0.02 -0.03 0.05 0.10 0.00 0.00 0.01 3 6 0.05 0.01 0.03 0.01 0.00 0.00 -0.08 0.01 0.04 4 6 -0.02 -0.03 0.03 0.01 -0.02 -0.09 -0.01 0.00 -0.01 5 6 -0.05 0.01 0.02 -0.02 -0.01 0.00 0.00 0.01 0.02 6 6 0.05 -0.01 -0.04 0.01 -0.01 -0.02 -0.03 0.00 -0.02 7 1 0.01 0.07 0.04 0.00 0.04 0.01 0.00 -0.41 -0.07 8 1 0.00 0.05 0.02 -0.01 0.01 0.02 0.02 -0.03 -0.02 9 1 0.04 0.04 0.02 0.64 -0.57 0.09 0.08 -0.07 0.01 10 1 0.56 0.32 -0.17 0.07 0.02 -0.05 0.06 0.05 0.00 11 1 0.05 -0.09 -0.06 0.01 -0.01 -0.01 0.01 0.01 0.00 12 1 0.03 -0.07 0.01 -0.33 0.31 0.01 -0.01 0.01 0.00 13 1 0.00 -0.05 -0.07 0.00 -0.06 -0.01 0.07 0.80 0.11 14 1 -0.29 -0.14 0.11 0.05 -0.01 -0.01 -0.24 -0.04 0.07 15 1 0.01 0.02 -0.06 -0.08 0.05 -0.05 0.25 -0.06 -0.01 16 1 -0.57 0.22 -0.09 0.03 -0.02 -0.01 -0.01 0.00 0.01 25 26 27 A A A Frequencies -- 1493.9607 1528.2963 1614.3417 Red. masses -- 1.2902 1.3881 1.2013 Frc consts -- 1.6966 1.9102 1.8445 IR Inten -- 1.5961 1.7760 0.9877 Raman Activ -- 9.1213 4.7193 8.6604 Depolar (P) -- 0.4532 0.5872 0.6306 Depolar (U) -- 0.6237 0.7400 0.7734 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.01 0.02 0.00 0.01 -0.01 -0.01 2 6 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 0.02 3 6 -0.02 0.03 -0.01 -0.03 -0.03 0.00 0.00 -0.07 -0.01 4 6 0.01 -0.02 0.01 -0.01 -0.02 -0.01 -0.07 0.07 0.00 5 6 -0.07 -0.02 -0.02 0.13 0.09 -0.04 -0.02 0.03 0.01 6 6 0.12 -0.03 0.04 0.04 -0.06 0.01 0.03 -0.02 0.01 7 1 0.00 -0.15 -0.03 0.00 0.00 0.00 0.09 0.33 0.02 8 1 -0.05 0.10 0.08 -0.01 0.03 0.03 0.23 -0.30 -0.40 9 1 -0.06 0.06 -0.01 0.05 -0.02 -0.01 0.16 -0.14 0.07 10 1 -0.17 0.00 0.09 -0.56 -0.26 0.16 0.01 -0.08 -0.13 11 1 0.05 -0.06 -0.02 -0.05 0.07 0.03 -0.27 0.26 0.15 12 1 -0.06 0.02 -0.01 -0.06 0.05 -0.01 0.35 -0.30 0.13 13 1 0.05 0.30 0.06 -0.05 -0.11 0.01 0.05 0.18 0.01 14 1 0.45 0.17 -0.15 -0.41 -0.22 0.15 0.15 -0.10 0.04 15 1 -0.63 0.15 -0.01 -0.02 0.06 -0.04 -0.12 0.09 -0.04 16 1 -0.32 0.13 -0.02 -0.51 0.16 -0.01 -0.04 0.00 -0.01 28 29 30 A A A Frequencies -- 1615.7673 1645.5811 1651.4786 Red. masses -- 1.1773 1.0872 1.0810 Frc consts -- 1.8109 1.7346 1.7371 IR Inten -- 2.6492 4.8215 15.8611 Raman Activ -- 18.8868 18.4389 12.4304 Depolar (P) -- 0.5473 0.6458 0.7450 Depolar (U) -- 0.7074 0.7848 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 2 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.09 0.02 0.00 0.00 0.00 0.00 0.03 0.00 4 6 -0.05 0.05 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 5 6 0.01 -0.02 -0.01 0.02 -0.06 -0.02 -0.02 0.02 0.01 6 6 0.02 0.00 -0.02 0.00 -0.02 0.03 -0.01 -0.02 0.06 7 1 -0.12 -0.44 -0.03 0.02 0.06 0.01 -0.06 -0.21 0.00 8 1 0.17 -0.22 -0.30 0.05 -0.07 -0.09 0.01 -0.02 -0.03 9 1 0.12 -0.12 0.05 0.06 -0.03 0.01 0.00 0.02 0.00 10 1 -0.08 -0.02 0.06 -0.04 0.36 0.49 -0.01 -0.20 -0.23 11 1 0.35 -0.34 -0.20 -0.04 0.02 0.02 0.15 -0.14 -0.08 12 1 0.26 -0.22 0.09 0.08 -0.06 0.03 0.04 -0.02 0.01 13 1 -0.07 -0.22 -0.01 0.00 -0.03 0.00 -0.02 -0.06 0.00 14 1 -0.08 -0.01 -0.01 -0.31 0.49 -0.22 0.17 -0.24 0.10 15 1 -0.15 -0.14 0.07 0.06 0.29 -0.14 0.18 0.51 -0.25 16 1 0.03 0.03 0.23 0.01 -0.08 -0.30 0.04 -0.13 -0.57 31 32 33 A A A Frequencies -- 1853.1431 1862.1048 3175.5243 Red. masses -- 4.0323 3.9075 1.0613 Frc consts -- 8.1586 7.9829 6.3054 IR Inten -- 7.3327 8.1362 18.2017 Raman Activ -- 17.7335 14.2635 51.2166 Depolar (P) -- 0.1584 0.0860 0.4163 Depolar (U) -- 0.2735 0.1583 0.5878 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.08 0.32 0.09 0.00 0.00 0.00 2 6 -0.24 0.24 0.09 -0.02 0.02 0.01 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.05 -0.36 -0.09 0.00 0.00 0.00 4 6 0.27 -0.27 -0.06 0.02 -0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.04 0.01 -0.02 0.05 0.02 6 6 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 7 1 0.03 0.04 0.01 -0.32 -0.42 0.06 0.00 0.00 0.00 8 1 0.01 -0.12 -0.47 0.00 -0.01 -0.03 0.00 0.00 0.00 9 1 -0.25 0.18 -0.26 -0.02 0.01 -0.02 0.00 0.00 0.00 10 1 -0.01 -0.02 -0.02 0.11 0.16 0.05 0.29 -0.37 0.35 11 1 -0.04 0.01 0.02 0.42 -0.07 -0.18 0.00 0.00 0.00 12 1 0.34 -0.24 0.34 0.03 -0.02 0.03 0.00 0.00 0.00 13 1 -0.02 -0.02 0.01 0.24 0.32 -0.03 -0.05 0.01 0.02 14 1 0.02 -0.03 0.01 0.06 0.17 -0.06 -0.06 -0.24 -0.57 15 1 0.12 -0.09 0.05 0.01 0.00 0.00 -0.01 -0.05 -0.08 16 1 -0.07 0.03 -0.05 -0.06 0.02 0.01 0.18 0.46 -0.07 34 35 36 A A A Frequencies -- 3188.2978 3202.6727 3242.6138 Red. masses -- 1.0676 1.0967 1.0939 Frc consts -- 6.3943 6.6275 6.7769 IR Inten -- 27.7556 35.0121 18.6720 Raman Activ -- 146.2623 140.7162 35.2693 Depolar (P) -- 0.1280 0.5186 0.6361 Depolar (U) -- 0.2269 0.6830 0.7775 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 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 0.00 0.00 -0.01 5 6 0.00 0.02 0.04 0.04 -0.03 0.07 0.00 0.00 0.02 6 6 0.02 0.04 -0.03 -0.01 -0.03 0.00 0.01 0.06 0.06 7 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 8 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 9 1 0.00 0.01 0.02 0.00 0.00 0.00 -0.01 0.04 0.12 10 1 0.02 -0.02 0.04 -0.41 0.53 -0.45 -0.04 0.05 -0.03 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 13 1 -0.03 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 14 1 -0.05 -0.24 -0.54 -0.03 -0.20 -0.41 -0.01 -0.07 -0.15 15 1 0.03 0.17 0.29 0.00 0.01 0.03 -0.05 -0.43 -0.82 16 1 -0.26 -0.66 0.11 0.13 0.33 -0.06 -0.10 -0.26 0.06 37 38 39 A A A Frequencies -- 3299.4681 3303.4079 3314.4013 Red. masses -- 1.0821 1.0656 1.0886 Frc consts -- 6.9405 6.8513 7.0456 IR Inten -- 22.3760 17.7483 4.3210 Raman Activ -- 72.4952 23.4256 117.0683 Depolar (P) -- 0.4968 0.3574 0.1827 Depolar (U) -- 0.6638 0.5266 0.3090 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.03 0.02 -0.02 0.03 0.04 3 6 -0.07 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.05 0.01 -0.02 -0.06 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 0.01 0.01 0.00 -0.01 0.00 7 1 0.10 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.33 -0.23 0.35 0.17 -0.12 0.18 9 1 0.00 0.00 0.01 0.03 -0.17 -0.61 -0.03 0.20 0.70 10 1 0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.21 -0.25 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.03 -0.15 -0.52 0.04 -0.18 -0.59 13 1 0.84 -0.14 -0.37 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 -0.01 -0.02 -0.04 0.00 -0.01 -0.02 0.00 0.01 0.02 15 1 0.00 0.00 0.00 -0.01 -0.04 -0.09 0.00 0.02 0.05 16 1 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.03 -0.01 40 41 42 A A A Frequencies -- 3333.0990 3384.1075 3412.8515 Red. masses -- 1.0736 1.1133 1.1103 Frc consts -- 7.0272 7.5122 7.6193 IR Inten -- 14.2045 21.9239 15.0759 Raman Activ -- 135.5733 69.0068 33.5045 Depolar (P) -- 0.1471 0.5572 0.7427 Depolar (U) -- 0.2565 0.7156 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 0.00 0.00 0.00 -0.09 -0.01 0.03 2 6 0.00 0.00 0.00 -0.04 0.02 -0.09 0.00 0.00 0.00 3 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 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 -0.46 0.10 0.20 0.00 0.00 0.00 0.77 -0.19 -0.33 8 1 0.01 -0.01 0.01 0.50 -0.35 0.51 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.05 0.17 0.00 0.00 0.00 10 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.50 0.60 -0.09 -0.01 -0.01 0.00 0.31 0.39 -0.05 12 1 0.00 0.00 0.00 -0.05 0.17 0.54 0.00 0.00 0.01 13 1 0.29 -0.05 -0.13 0.00 0.00 0.00 0.08 -0.02 -0.04 14 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 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 -- 316.60744 752.55854 965.90538 X 0.99985 -0.01613 -0.00554 Y 0.01620 0.99980 0.01161 Z 0.00535 -0.01170 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27357 0.11509 0.08967 Rotational constants (GHZ): 5.70025 2.39814 1.86845 Zero-point vibrational energy 402025.0 (Joules/Mol) 96.08628 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.45 175.14 204.63 389.80 500.98 (Kelvin) 662.97 880.53 890.98 985.86 1232.29 1326.05 1506.79 1542.17 1565.56 1593.07 1603.54 1672.75 1680.15 1759.53 1811.35 1977.01 2021.01 2111.30 2128.06 2149.47 2198.87 2322.67 2324.73 2367.62 2376.11 2666.26 2679.15 4568.87 4587.24 4607.93 4665.39 4747.19 4752.86 4768.68 4795.58 4868.97 4910.33 Zero-point correction= 0.153123 (Hartree/Particle) Thermal correction to Energy= 0.159926 Thermal correction to Enthalpy= 0.160870 Thermal correction to Gibbs Free Energy= 0.122270 Sum of electronic and zero-point Energies= -231.536037 Sum of electronic and thermal Energies= -231.529234 Sum of electronic and thermal Enthalpies= -231.528290 Sum of electronic and thermal Free Energies= -231.566890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.355 23.334 81.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.934 Vibrational 98.578 17.372 15.178 Vibration 1 0.601 1.958 3.722 Vibration 2 0.609 1.931 3.073 Vibration 3 0.616 1.911 2.774 Vibration 4 0.675 1.727 1.590 Vibration 5 0.726 1.579 1.174 Vibration 6 0.819 1.337 0.764 Vibration 7 0.971 1.006 0.429 Vibration 8 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.575383D-56 -56.240043 -129.497484 Total V=0 0.155456D+15 14.191608 32.677386 Vib (Bot) 0.114635D-68 -68.940684 -158.741792 Vib (Bot) 1 0.235922D+01 0.372769 0.858332 Vib (Bot) 2 0.167810D+01 0.224818 0.517662 Vib (Bot) 3 0.142883D+01 0.154981 0.356856 Vib (Bot) 4 0.713010D+00 -0.146905 -0.338260 Vib (Bot) 5 0.530486D+00 -0.275326 -0.633961 Vib (Bot) 6 0.368882D+00 -0.433113 -0.997279 Vib (Bot) 7 0.240969D+00 -0.618040 -1.423089 Vib (Bot) 8 0.236336D+00 -0.626470 -1.442502 Vib (V=0) 0.309718D+02 1.490966 3.433077 Vib (V=0) 1 0.291162D+01 0.464135 1.068711 Vib (V=0) 2 0.225100D+01 0.352376 0.811377 Vib (V=0) 3 0.201379D+01 0.304014 0.700018 Vib (V=0) 4 0.137085D+01 0.136991 0.315432 Vib (V=0) 5 0.122898D+01 0.089546 0.206187 Vib (V=0) 6 0.112135D+01 0.049741 0.114532 Vib (V=0) 7 0.105504D+01 0.023268 0.053576 Vib (V=0) 8 0.105304D+01 0.022445 0.051682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.171729D+06 5.234844 12.053675 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002519 0.000000370 0.000002344 2 6 -0.000007627 -0.000002865 0.000010675 3 6 -0.000004559 0.000005570 0.000001047 4 6 -0.000000156 0.000006156 -0.000017484 5 6 -0.000000815 0.000016282 0.000001548 6 6 -0.000005283 -0.000020007 0.000013302 7 1 0.000004657 -0.000006108 -0.000002468 8 1 0.000007351 0.000002181 0.000000497 9 1 0.000005802 -0.000005712 -0.000001734 10 1 0.000000056 0.000000915 -0.000004385 11 1 0.000000997 -0.000004130 -0.000003081 12 1 -0.000000953 0.000004976 0.000004485 13 1 0.000001530 -0.000000692 0.000000375 14 1 0.000003229 -0.000002952 -0.000000713 15 1 -0.000002943 0.000004104 -0.000005920 16 1 0.000001234 0.000001909 0.000001512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020007 RMS 0.000006191 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 --- 0.00061 0.00108 0.00200 0.00649 0.00996 Eigenvalues --- 0.01751 0.02164 0.03133 0.03439 0.05775 Eigenvalues --- 0.06026 0.06216 0.06351 0.07266 0.07722 Eigenvalues --- 0.08375 0.08914 0.11001 0.12490 0.13152 Eigenvalues --- 0.14351 0.15545 0.19640 0.20239 0.21691 Eigenvalues --- 0.25052 0.27613 0.28673 0.35784 0.44455 Eigenvalues --- 0.55334 0.63178 0.70307 0.79410 0.82395 Eigenvalues --- 0.84656 0.88150 0.95192 1.06048 1.06398 Eigenvalues --- 1.69848 1.70715 Angle between quadratic step and forces= 77.76 degrees. Linear search not attempted -- first point. TrRot= -0.000013 -0.000006 0.000001 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.72708 0.00000 0.00000 -0.00018 -0.00020 2.72688 Y1 2.60971 0.00000 0.00000 0.00004 0.00004 2.60975 Z1 0.30321 0.00000 0.00000 -0.00001 0.00000 0.30321 X2 -4.32063 -0.00001 0.00000 0.00026 0.00024 -4.32039 Y2 1.33428 0.00000 0.00000 0.00010 0.00008 1.33436 Z2 -0.04125 0.00001 0.00000 0.00002 0.00002 -0.04123 X3 3.37697 0.00000 0.00000 -0.00018 -0.00019 3.37678 Y3 0.31379 0.00001 0.00000 0.00008 0.00008 0.31387 Z3 -0.39646 0.00000 0.00000 -0.00007 -0.00007 -0.39653 X4 -2.66878 0.00000 0.00000 0.00006 0.00004 -2.66873 Y4 -0.37530 0.00001 0.00000 -0.00008 -0.00009 -0.37538 Z4 -0.77356 -0.00002 0.00000 -0.00005 -0.00005 -0.77362 X5 1.80876 0.00000 0.00000 -0.00002 -0.00003 1.80873 Y5 -2.06710 0.00002 0.00000 0.00001 0.00001 -2.06709 Z5 -0.17652 0.00000 0.00000 0.00009 0.00009 -0.17643 X6 -0.86136 -0.00001 0.00000 -0.00008 -0.00009 -0.86146 Y6 -1.75787 -0.00002 0.00000 -0.00022 -0.00023 -1.75810 Z6 0.95417 0.00001 0.00000 0.00003 0.00003 0.95420 X7 0.90980 0.00000 0.00000 -0.00011 -0.00013 0.90967 Y7 3.04070 -0.00001 0.00000 -0.00008 -0.00008 3.04062 Z7 1.08173 0.00000 0.00000 0.00019 0.00019 1.08192 X8 -5.59681 0.00001 0.00000 0.00053 0.00052 -5.59630 Y8 2.21589 0.00000 0.00000 0.00046 0.00044 2.21633 Z8 -1.34791 0.00000 0.00000 0.00001 0.00001 -1.34791 X9 -2.58425 0.00001 0.00000 0.00015 0.00014 -2.58411 Y9 -0.91687 -0.00001 0.00000 -0.00006 -0.00007 -0.91694 Z9 -2.73325 0.00000 0.00000 -0.00006 -0.00006 -2.73331 X10 2.85550 0.00000 0.00000 0.00011 0.00010 2.85560 Y10 -3.40787 0.00000 0.00000 0.00015 0.00015 -3.40772 Z10 0.97679 0.00000 0.00000 0.00014 0.00014 0.97693 X11 4.00518 0.00000 0.00000 -0.00025 -0.00027 4.00491 Y11 4.17043 0.00000 0.00000 0.00006 0.00007 4.17050 Z11 0.08623 0.00000 0.00000 -0.00020 -0.00020 0.08603 X12 -4.46789 0.00000 0.00000 0.00030 0.00028 -4.46761 Y12 1.92398 0.00000 0.00000 0.00007 0.00005 1.92403 Z12 1.89722 0.00000 0.00000 0.00005 0.00005 1.89727 X13 5.22397 0.00000 0.00000 -0.00024 -0.00025 5.22372 Y13 0.01691 0.00000 0.00000 0.00014 0.00014 0.01705 Z13 -1.19885 0.00000 0.00000 -0.00025 -0.00025 -1.19909 X14 1.64720 0.00000 0.00000 0.00012 0.00011 1.64731 Y14 -2.92245 0.00000 0.00000 -0.00015 -0.00015 -2.92260 Z14 -2.03919 0.00000 0.00000 0.00014 0.00015 -2.03905 X15 -0.75547 0.00000 0.00000 -0.00023 -0.00024 -0.75572 Y15 -0.82232 0.00000 0.00000 -0.00018 -0.00019 -0.82250 Z15 2.77353 -0.00001 0.00000 0.00000 0.00000 2.77354 X16 -1.60937 0.00000 0.00000 -0.00002 -0.00003 -1.60940 Y16 -3.64348 0.00000 0.00000 -0.00024 -0.00025 -3.64373 Z16 1.28621 0.00000 0.00000 -0.00005 -0.00005 1.28616 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-5.388304D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|ML4111|17-Mar-2014 |0||# freq hf/3-21g geom=connectivity||hexadiene_gauche6_freq||0,1|C,1 .443106,1.380997,0.160451|C,-2.286381,0.706071,-0.021831|C,1.787014,0. 166049,-0.2098|C,-1.412257,-0.198598,-0.409352|C,0.957153,-1.093862,-0 .09341|C,-0.455813,-0.930225,0.504926|H,0.481445,1.609067,0.572429|H,- 2.961706,1.172601,-0.713284|H,-1.367526,-0.485188,-1.446376|H,1.511067 ,-1.803366,0.516897|H,2.119451,2.206898,0.045633|H,-2.364306,1.018126, 1.003968|H,2.764408,0.00895,-0.634402|H,0.871663,-1.546492,-1.079095|H ,-0.39978,-0.435151,1.467691|H,-0.851644,-1.928047,0.680633||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6891602|RMSD=4.104e-009|RMSF=6.191e- 006|ZeroPoint=0.1531232|Thermal=0.159926|Dipole=0.0503532,-0.2045371,- 0.0114111|DipoleDeriv=-0.0252818,0.0473451,-0.1147815,0.0396574,-0.119 3344,0.0186645,-0.1426856,0.0004712,-0.3065662,-0.2712501,-0.1029174,0 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 18:19:33 2014.