Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5668. 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 02-Dec-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_ANTIPP2_FREQ.chk Default route: MaxDisk=10GB --------------------------------- # freq hf/3-21g geom=connectivity --------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------------------------------------------- Antiperiplanar conformer 2 (HF optimized) - frequency computation ----------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54379 0.16936 -0.52751 C 0.54383 -0.16921 0.52772 H -0.20986 -0.1992 -1.49254 H -0.64903 1.24626 -0.60404 H 0.20999 0.19887 1.49285 H 0.64932 -1.24616 0.60379 C 1.87023 0.45432 0.16889 C 2.95614 -0.21917 -0.14653 H 1.8906 1.53105 0.16467 H 3.87288 0.27403 -0.40825 H 2.97467 -1.29365 -0.1532 C -1.87012 -0.45411 -0.16878 C -2.95628 0.21896 0.14649 H -1.89025 -1.53088 -0.16519 H -3.87309 -0.27465 0.40718 H -2.97526 1.29343 0.15305 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 -0.543794 0.169362 -0.527514 2 6 0 0.543828 -0.169208 0.527720 3 1 0 -0.209863 -0.199196 -1.492542 4 1 0 -0.649030 1.246261 -0.604037 5 1 0 0.209987 0.198874 1.492853 6 1 0 0.649317 -1.246162 0.603788 7 6 0 1.870234 0.454319 0.168892 8 6 0 2.956142 -0.219174 -0.146525 9 1 0 1.890600 1.531051 0.164667 10 1 0 3.872877 0.274029 -0.408254 11 1 0 2.974670 -1.293645 -0.153198 12 6 0 -1.870122 -0.454111 -0.168778 13 6 0 -2.956281 0.218960 0.146486 14 1 0 -1.890252 -1.530880 -0.165188 15 1 0 -3.873085 -0.274646 0.407182 16 1 0 -2.975264 1.293428 0.153050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552762 0.000000 3 H 1.085644 2.156480 0.000000 4 H 1.084731 2.169640 1.752614 0.000000 5 H 2.156604 1.085549 3.040940 2.496373 0.000000 6 H 2.169577 1.084778 2.495782 3.058875 1.752591 7 C 2.528579 1.508939 2.741213 2.751596 2.138819 8 C 3.541986 2.505267 3.440312 3.918429 3.225475 9 H 2.873949 2.199201 3.186227 2.668657 2.522545 10 H 4.419520 3.486413 4.250693 4.629385 4.127544 11 H 3.828850 2.763512 3.623936 4.448098 3.546910 12 C 1.508826 2.528524 2.138643 2.138172 2.741215 13 C 2.505360 3.542143 3.225535 2.634775 3.440692 14 H 2.198875 2.873851 2.521697 3.073391 3.186244 15 H 3.486399 4.419815 4.127207 3.705436 4.251397 16 H 2.763827 3.829320 3.547301 2.446788 3.624768 6 7 8 9 10 6 H 0.000000 7 C 2.138085 0.000000 8 C 2.634220 1.316160 0.000000 9 H 3.073520 1.076933 2.072561 0.000000 10 H 3.704936 2.091932 1.073385 2.416147 0.000000 11 H 2.445925 2.092582 1.074651 3.042228 1.824673 12 C 2.751686 3.863875 4.832030 4.265570 5.793926 13 C 3.918679 4.832302 5.935871 5.021371 6.851873 14 H 2.668670 4.265428 5.020802 4.876379 6.044041 15 H 4.629753 5.794298 6.851862 6.044785 7.808067 16 H 4.448626 4.917642 6.128563 4.871677 6.946314 11 12 13 14 15 11 H 0.000000 12 C 4.917018 0.000000 13 C 6.128129 1.316114 0.000000 14 H 4.870718 1.076963 2.072558 0.000000 15 H 6.945800 2.091841 1.073377 2.416062 0.000000 16 H 6.495264 2.092559 1.074656 3.042243 1.824698 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 -0.543794 0.169362 -0.527514 2 6 0 0.543828 -0.169208 0.527720 3 1 0 -0.209863 -0.199196 -1.492542 4 1 0 -0.649030 1.246261 -0.604037 5 1 0 0.209987 0.198874 1.492853 6 1 0 0.649317 -1.246162 0.603788 7 6 0 1.870234 0.454319 0.168892 8 6 0 2.956142 -0.219174 -0.146525 9 1 0 1.890600 1.531051 0.164667 10 1 0 3.872877 0.274029 -0.408254 11 1 0 2.974670 -1.293645 -0.153198 12 6 0 -1.870122 -0.454111 -0.168778 13 6 0 -2.956281 0.218960 0.146486 14 1 0 -1.890252 -1.530880 -0.165188 15 1 0 -3.873085 -0.274646 0.407182 16 1 0 -2.975264 1.293428 0.153050 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9039697 1.3639224 1.3467156 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 213.0969856477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-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=4722208. 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) = -231.692535185 A.U. after 11 cycles NFock= 11 Conv=0.40D-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=4697428. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D+01 2.74D+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= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.12D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.10D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 8.14D-09 3.24D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 9.11D-10 7.76D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.18D-12 4.32D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.45D-13 7.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 29 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= 1.81D+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=4697796. 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= 4.38D-02 5.01D-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= 1.54D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 8.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 6.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 2.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. Isotropic polarizability for W= 0.000000 57.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16817 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05402 -0.97644 -0.86631 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65915 -0.63805 -0.61330 Alpha occ. eigenvalues -- -0.56626 -0.56534 -0.52799 -0.49669 -0.48255 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19660 0.28201 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34211 0.37388 0.37417 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43788 0.51323 0.53019 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85535 0.90358 0.92872 Alpha virt. eigenvalues -- 0.94063 0.98692 0.99996 1.01562 1.01850 Alpha virt. eigenvalues -- 1.09457 1.10512 1.11894 1.12371 1.12461 Alpha virt. eigenvalues -- 1.19320 1.21510 1.27299 1.30305 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36846 1.39495 1.39596 1.42240 Alpha virt. eigenvalues -- 1.43028 1.46178 1.62115 1.66275 1.72138 Alpha virt. eigenvalues -- 1.76264 1.81102 1.98566 2.16371 2.22791 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463066 0.234553 0.382668 0.391656 -0.049116 -0.043514 2 C 0.234553 5.462951 -0.049142 -0.043496 0.382656 0.391657 3 H 0.382668 -0.049142 0.501024 -0.022579 0.003367 -0.001048 4 H 0.391656 -0.043496 -0.022579 0.499231 -0.001044 0.002814 5 H -0.049116 0.382656 0.003367 -0.001044 0.500962 -0.022582 6 H -0.043514 0.391657 -0.001048 0.002814 -0.022582 0.499286 7 C -0.082188 0.273855 0.000960 -0.000107 -0.045495 -0.049633 8 C 0.000762 -0.080095 0.000919 0.000182 0.000951 0.001783 9 H -0.000137 -0.040134 0.000209 0.001402 -0.000553 0.002210 10 H -0.000070 0.002628 -0.000010 0.000000 -0.000059 0.000055 11 H 0.000056 -0.001950 0.000062 0.000003 0.000058 0.002262 12 C 0.273785 -0.082199 -0.045524 -0.049607 0.000956 -0.000101 13 C -0.080054 0.000761 0.000949 0.001784 0.000918 0.000182 14 H -0.040182 -0.000135 -0.000556 0.002211 0.000209 0.001402 15 H 0.002627 -0.000070 -0.000059 0.000055 -0.000010 0.000000 16 H -0.001947 0.000056 0.000057 0.002260 0.000062 0.000003 7 8 9 10 11 12 1 C -0.082188 0.000762 -0.000137 -0.000070 0.000056 0.273785 2 C 0.273855 -0.080095 -0.040134 0.002628 -0.001950 -0.082199 3 H 0.000960 0.000919 0.000209 -0.000010 0.000062 -0.045524 4 H -0.000107 0.000182 0.001402 0.000000 0.000003 -0.049607 5 H -0.045495 0.000951 -0.000553 -0.000059 0.000058 0.000956 6 H -0.049633 0.001783 0.002210 0.000055 0.002262 -0.000101 7 C 5.268852 0.544559 0.398240 -0.051137 -0.054797 0.004462 8 C 0.544559 5.195567 -0.040990 0.396007 0.399797 -0.000055 9 H 0.398240 -0.040990 0.459297 -0.002115 0.002310 -0.000032 10 H -0.051137 0.396007 -0.002115 0.466160 -0.021672 0.000001 11 H -0.054797 0.399797 0.002310 -0.021672 0.469535 -0.000001 12 C 0.004462 -0.000055 -0.000032 0.000001 -0.000001 5.268836 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544587 14 H -0.000033 0.000002 0.000000 0.000000 0.000000 0.398245 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051150 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054801 13 14 15 16 1 C -0.080054 -0.040182 0.002627 -0.001947 2 C 0.000761 -0.000135 -0.000070 0.000056 3 H 0.000949 -0.000556 -0.000059 0.000057 4 H 0.001784 0.002211 0.000055 0.002260 5 H 0.000918 0.000209 -0.000010 0.000062 6 H 0.000182 0.001402 0.000000 0.000003 7 C -0.000055 -0.000033 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544587 0.398245 -0.051150 -0.054801 13 C 5.195521 -0.040986 0.396020 0.399798 14 H -0.040986 0.459350 -0.002118 0.002310 15 H 0.396020 -0.002118 0.466150 -0.021668 16 H 0.399798 0.002310 -0.021668 0.469526 Mulliken charges: 1 1 C -0.451966 2 C -0.451897 3 H 0.228701 4 H 0.215233 5 H 0.228721 6 H 0.215222 7 C -0.207482 8 C -0.419390 9 H 0.220292 10 H 0.210214 11 H 0.204338 12 C -0.207401 13 C -0.419429 14 H 0.220279 15 H 0.210222 16 H 0.204343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008032 2 C -0.007954 7 C 0.012811 8 C -0.004839 12 C 0.012878 13 C -0.004863 APT charges: 1 1 C 0.081262 2 C 0.081315 3 H -0.018776 4 H -0.020743 5 H -0.018763 6 H -0.020740 7 C 0.024134 8 C -0.143428 9 H 0.011287 10 H 0.029269 11 H 0.036940 12 C 0.024214 13 C -0.143433 14 H 0.011263 15 H 0.029259 16 H 0.036941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041742 2 C 0.041811 7 C 0.035420 8 C -0.077219 12 C 0.035477 13 C -0.077233 Electronic spatial extent (au): = 910.2340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= -0.0013 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8974 YY= -36.1944 ZZ= -42.0932 XY= -0.0384 XZ= -1.6234 YZ= 0.2358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1643 YY= 2.8673 ZZ= -3.0315 XY= -0.0384 XZ= -1.6234 YZ= 0.2358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0151 YYY= 0.0011 ZZZ= -0.0006 XYY= 0.0001 XXY= -0.0004 XXZ= -0.0168 XZZ= 0.0029 YZZ= -0.0001 YYZ= -0.0028 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0309 YYYY= -93.2226 ZZZZ= -87.8415 XXXY= 3.8813 XXXZ= -36.1808 YYYX= -1.7147 YYYZ= 0.1156 ZZZX= -1.0168 ZZZY= 1.3300 XXYY= -183.1931 XXZZ= -217.8895 YYZZ= -33.4051 XXYZ= -1.2528 YYXZ= -0.6113 ZZXY= -0.2033 N-N= 2.130969856477D+02 E-N=-9.643691007455D+02 KE= 2.312830124830D+02 Exact polarizability: 85.793 -10.684 54.911 -11.163 2.512 32.641 Approx polarizability: 61.361 -9.980 50.813 -9.474 3.049 29.386 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 --- -3.1308 -1.6653 -0.0005 0.0005 0.0007 2.5472 Low frequencies --- 71.3378 85.7578 116.2067 Diagonal vibrational polarizability: 1.3842452 0.6871232 4.7875969 Diagonal vibrational hyperpolarizability: 0.0752038 0.0195982 -0.0091307 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 -- 71.3375 85.7577 116.2067 Red. masses -- 2.6548 2.7319 2.4547 Frc consts -- 0.0080 0.0118 0.0195 IR Inten -- 0.0091 0.0637 0.0000 Raman Activ -- 0.0000 0.0000 12.3584 Depolar (P) -- 0.7461 0.7311 0.7423 Depolar (U) -- 0.8546 0.8447 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.12 0.00 0.18 0.07 -0.06 0.09 0.10 2 6 0.04 -0.03 0.12 0.00 0.18 0.07 0.06 -0.09 -0.10 3 1 0.04 -0.05 0.13 0.06 0.30 0.04 -0.18 0.25 -0.01 4 1 0.06 -0.03 0.09 -0.11 0.18 0.16 -0.07 0.10 0.28 5 1 0.04 -0.05 0.13 0.06 0.30 0.04 0.18 -0.25 0.01 6 1 0.06 -0.03 0.09 -0.11 0.18 0.16 0.07 -0.10 -0.28 7 6 0.02 0.00 0.10 0.06 0.00 -0.04 0.03 -0.04 -0.12 8 6 -0.05 0.03 -0.21 -0.05 -0.18 -0.03 0.13 0.02 0.10 9 1 0.06 0.00 0.33 0.20 -0.01 -0.13 -0.06 -0.04 -0.29 10 1 -0.07 0.05 -0.24 0.01 -0.33 -0.12 0.11 0.07 0.11 11 1 -0.10 0.03 -0.45 -0.20 -0.18 0.06 0.24 0.02 0.27 12 6 0.02 0.00 0.10 0.06 0.00 -0.04 -0.03 0.04 0.12 13 6 -0.05 0.03 -0.21 -0.05 -0.18 -0.03 -0.13 -0.02 -0.10 14 1 0.06 0.00 0.33 0.20 -0.01 -0.13 0.06 0.04 0.29 15 1 -0.07 0.05 -0.24 0.01 -0.33 -0.12 -0.11 -0.07 -0.11 16 1 -0.10 0.03 -0.45 -0.20 -0.18 0.06 -0.24 -0.02 -0.27 4 5 6 A A A Frequencies -- 248.9025 376.4608 444.6686 Red. masses -- 1.7816 2.5305 1.9624 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4329 0.0000 0.0000 Raman Activ -- 0.0000 11.2630 6.8862 Depolar (P) -- 0.7188 0.4791 0.5548 Depolar (U) -- 0.8364 0.6478 0.7136 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.14 -0.06 -0.08 0.00 -0.07 -0.03 0.08 2 6 0.03 -0.04 0.14 0.06 0.08 0.00 0.07 0.03 -0.08 3 1 0.10 0.05 0.13 -0.10 -0.22 0.04 -0.09 0.18 -0.01 4 1 0.04 -0.03 0.20 -0.04 -0.09 -0.17 -0.23 -0.03 0.24 5 1 0.10 0.05 0.13 0.10 0.22 -0.04 0.09 -0.18 0.01 6 1 0.04 -0.03 0.20 0.04 0.09 0.17 0.23 0.04 -0.24 7 6 -0.04 -0.02 -0.10 0.17 0.00 0.04 0.03 0.15 -0.02 8 6 0.01 0.04 -0.03 0.16 0.00 -0.02 -0.07 -0.05 0.04 9 1 -0.17 -0.01 -0.41 0.29 0.00 0.28 0.14 0.14 0.10 10 1 -0.09 0.10 -0.27 0.21 0.02 0.17 0.09 -0.29 0.15 11 1 0.16 0.04 0.27 0.12 0.00 -0.28 -0.37 -0.05 -0.02 12 6 -0.04 -0.02 -0.10 -0.17 0.00 -0.04 -0.03 -0.15 0.02 13 6 0.01 0.04 -0.03 -0.17 0.00 0.02 0.07 0.05 -0.04 14 1 -0.17 -0.01 -0.41 -0.29 0.00 -0.28 -0.14 -0.14 -0.10 15 1 -0.09 0.10 -0.27 -0.21 -0.02 -0.17 -0.09 0.29 -0.15 16 1 0.16 0.04 0.27 -0.12 0.00 0.28 0.37 0.06 0.02 7 8 9 A A A Frequencies -- 505.4447 682.3493 744.8535 Red. masses -- 1.9492 1.5749 1.4538 Frc consts -- 0.2934 0.4320 0.4752 IR Inten -- 2.7342 0.0000 32.9119 Raman Activ -- 0.0000 23.8512 0.0000 Depolar (P) -- 0.4007 0.5538 0.7034 Depolar (U) -- 0.5721 0.7128 0.8259 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.01 -0.03 0.02 -0.06 0.03 -0.03 0.05 2 6 0.10 -0.06 -0.01 0.03 -0.02 0.06 0.03 -0.03 0.05 3 1 0.05 -0.28 0.06 0.09 0.18 -0.08 0.16 0.14 0.03 4 1 0.29 -0.06 -0.20 -0.10 0.02 0.10 0.07 -0.01 0.21 5 1 0.05 -0.28 0.06 -0.09 -0.18 0.08 0.16 0.14 0.03 6 1 0.29 -0.06 -0.20 0.10 -0.02 -0.10 0.07 -0.01 0.21 7 6 0.00 0.13 0.00 0.09 0.04 0.10 -0.04 0.02 -0.12 8 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 9 1 -0.02 0.13 -0.10 0.03 0.04 -0.21 0.01 0.01 0.18 10 1 -0.02 -0.26 -0.10 -0.07 -0.08 -0.50 0.14 -0.04 0.48 11 1 -0.32 -0.03 0.18 0.05 -0.01 0.31 -0.15 0.01 -0.27 12 6 0.00 0.13 0.00 -0.09 -0.04 -0.10 -0.04 0.02 -0.12 13 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 14 1 -0.02 0.13 -0.10 -0.03 -0.04 0.21 0.01 0.01 0.18 15 1 -0.01 -0.26 -0.10 0.07 0.08 0.50 0.14 -0.04 0.49 16 1 -0.32 -0.03 0.18 -0.05 0.01 -0.31 -0.15 0.01 -0.27 10 11 12 A A A Frequencies -- 854.5764 975.4419 1027.8834 Red. masses -- 1.2445 2.9019 1.7805 Frc consts -- 0.5355 1.6268 1.1084 IR Inten -- 5.0248 0.3724 0.0000 Raman Activ -- 0.0000 0.0000 9.6632 Depolar (P) -- 0.4791 0.5293 0.2243 Depolar (U) -- 0.6478 0.6922 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.06 0.19 0.10 -0.05 0.06 0.11 -0.08 2 6 0.05 -0.05 -0.06 0.19 0.10 -0.05 -0.06 -0.11 0.08 3 1 -0.15 0.38 -0.28 0.25 0.06 -0.02 0.08 -0.04 -0.02 4 1 0.04 -0.01 0.45 0.13 0.09 -0.13 0.22 0.12 -0.16 5 1 -0.15 0.38 -0.28 0.25 0.06 -0.02 -0.08 0.04 0.02 6 1 0.04 -0.01 0.45 0.13 0.09 -0.13 -0.22 -0.12 0.16 7 6 0.00 0.01 0.04 -0.10 -0.11 0.03 0.03 0.05 -0.05 8 6 -0.02 0.01 0.00 -0.11 -0.02 0.03 0.06 0.04 -0.03 9 1 -0.08 0.01 0.00 -0.04 -0.12 0.01 -0.18 0.06 0.03 10 1 -0.03 -0.05 -0.12 -0.31 0.36 0.07 0.30 -0.34 0.10 11 1 -0.09 0.01 0.07 0.25 -0.01 -0.05 -0.34 0.03 0.05 12 6 0.00 0.01 0.04 -0.10 -0.11 0.03 -0.03 -0.05 0.05 13 6 -0.02 0.01 0.00 -0.11 -0.02 0.03 -0.06 -0.04 0.03 14 1 -0.08 0.01 0.00 -0.04 -0.12 0.01 0.18 -0.06 -0.03 15 1 -0.03 -0.05 -0.12 -0.31 0.36 0.07 -0.30 0.34 -0.10 16 1 -0.09 0.01 0.07 0.25 0.00 -0.05 0.34 -0.03 -0.05 13 14 15 A A A Frequencies -- 1050.5412 1095.1754 1112.1623 Red. masses -- 2.8337 1.6689 1.2407 Frc consts -- 1.8426 1.1793 0.9042 IR Inten -- 0.0000 0.0001 152.9846 Raman Activ -- 14.2736 9.5458 0.0003 Depolar (P) -- 0.5896 0.2238 0.4420 Depolar (U) -- 0.7418 0.3658 0.6131 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.08 0.09 0.01 0.01 0.16 0.00 0.00 0.00 2 6 -0.25 0.08 -0.09 -0.01 -0.01 -0.16 0.00 0.00 0.00 3 1 0.41 0.19 0.05 -0.12 -0.26 0.21 0.00 -0.01 0.01 4 1 0.15 -0.07 0.32 0.21 0.01 -0.12 0.02 0.00 0.00 5 1 -0.41 -0.19 -0.05 0.12 0.26 -0.21 0.00 -0.01 0.01 6 1 -0.15 0.07 -0.32 -0.21 -0.01 0.12 0.02 0.00 0.00 7 6 0.04 0.04 -0.02 0.01 -0.01 0.04 0.00 0.00 -0.01 8 6 0.05 -0.02 -0.02 0.02 0.03 0.05 0.03 0.00 0.10 9 1 0.21 0.05 -0.11 -0.16 -0.01 0.08 -0.05 0.00 -0.22 10 1 0.05 0.00 0.01 -0.04 -0.12 -0.44 -0.10 0.01 -0.32 11 1 0.12 -0.02 -0.03 -0.20 0.02 -0.06 -0.15 0.00 -0.56 12 6 -0.04 -0.04 0.02 -0.01 0.01 -0.04 0.00 0.00 -0.01 13 6 -0.05 0.02 0.02 -0.02 -0.03 -0.05 0.03 0.00 0.10 14 1 -0.21 -0.05 0.11 0.16 0.01 -0.08 -0.05 0.00 -0.21 15 1 -0.06 0.00 -0.01 0.04 0.12 0.44 -0.10 0.01 -0.31 16 1 -0.12 0.02 0.03 0.20 -0.02 0.06 -0.14 0.00 -0.55 16 17 18 A A A Frequencies -- 1113.7308 1160.3098 1175.0868 Red. masses -- 1.2594 1.1754 1.3867 Frc consts -- 0.9204 0.9324 1.1281 IR Inten -- 0.0109 1.9230 0.0000 Raman Activ -- 4.6182 0.0003 18.2133 Depolar (P) -- 0.5583 0.5766 0.6273 Depolar (U) -- 0.7165 0.7314 0.7710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.02 -0.01 0.01 0.01 0.00 -0.05 2 6 0.00 0.00 -0.05 -0.02 -0.01 0.01 -0.01 0.00 0.05 3 1 -0.04 -0.09 0.07 -0.19 -0.05 -0.04 0.02 0.06 -0.07 4 1 0.07 0.00 -0.02 0.16 0.01 0.06 -0.02 0.01 0.06 5 1 0.04 0.09 -0.07 -0.19 -0.05 -0.04 -0.03 -0.06 0.07 6 1 -0.07 0.00 0.02 0.16 0.01 0.06 0.02 -0.01 -0.05 7 6 0.00 -0.01 0.02 0.03 0.03 0.05 -0.02 0.01 -0.10 8 6 -0.03 0.01 -0.09 -0.03 -0.03 -0.04 0.02 -0.01 0.05 9 1 0.02 -0.01 0.28 0.07 0.03 -0.48 0.20 0.01 0.54 10 1 0.07 -0.03 0.18 0.00 0.13 0.35 -0.10 0.01 -0.34 11 1 0.11 0.01 0.58 0.15 -0.02 -0.15 0.05 0.00 0.07 12 6 0.00 0.01 -0.02 0.03 0.03 0.05 0.03 -0.01 0.10 13 6 0.03 -0.01 0.09 -0.03 -0.03 -0.04 -0.02 0.00 -0.05 14 1 -0.02 0.01 -0.28 0.07 0.03 -0.48 -0.19 -0.01 -0.54 15 1 -0.07 0.03 -0.18 0.00 0.13 0.35 0.10 -0.01 0.35 16 1 -0.12 -0.01 -0.59 0.15 -0.02 -0.15 -0.05 0.00 -0.08 19 20 21 A A A Frequencies -- 1177.2339 1305.5677 1377.4982 Red. masses -- 1.2544 1.9289 1.3246 Frc consts -- 1.0243 1.9371 1.4809 IR Inten -- 9.6674 0.0000 1.7991 Raman Activ -- 0.0004 4.8376 0.0001 Depolar (P) -- 0.6308 0.7366 0.5233 Depolar (U) -- 0.7736 0.8483 0.6871 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.01 0.14 0.02 -0.02 -0.06 -0.03 2 6 0.03 0.02 -0.01 -0.01 -0.14 -0.02 -0.02 -0.06 -0.03 3 1 0.16 0.02 0.03 0.02 -0.16 0.13 0.48 0.12 0.08 4 1 -0.24 -0.01 -0.09 0.16 0.13 -0.27 -0.40 -0.09 0.02 5 1 0.16 0.02 0.03 -0.02 0.16 -0.13 0.48 0.12 0.08 6 1 -0.24 -0.01 -0.10 -0.16 -0.13 0.27 -0.40 -0.09 0.02 7 6 -0.01 -0.05 0.06 0.06 0.11 -0.02 0.05 0.06 0.02 8 6 0.02 0.05 -0.03 -0.06 -0.05 0.02 -0.04 -0.02 0.01 9 1 -0.38 -0.04 -0.25 0.30 0.11 -0.08 0.08 0.06 -0.08 10 1 0.20 -0.20 0.15 -0.21 0.26 0.05 -0.13 0.15 0.02 11 1 -0.28 0.03 -0.01 0.27 -0.04 -0.07 0.10 -0.01 -0.01 12 6 -0.01 -0.05 0.06 -0.06 -0.11 0.02 0.05 0.06 0.02 13 6 0.02 0.05 -0.03 0.06 0.05 -0.02 -0.04 -0.02 0.01 14 1 -0.38 -0.04 -0.25 -0.30 -0.11 0.08 0.08 0.06 -0.08 15 1 0.20 -0.20 0.16 0.21 -0.26 -0.05 -0.13 0.15 0.02 16 1 -0.28 0.03 -0.01 -0.27 0.04 0.07 0.10 -0.01 -0.01 22 23 24 A A A Frequencies -- 1429.8062 1443.5330 1469.6316 Red. masses -- 1.2819 1.1096 1.2536 Frc consts -- 1.5441 1.3623 1.5953 IR Inten -- 0.3805 0.0000 1.1937 Raman Activ -- 0.0032 75.1496 0.0218 Depolar (P) -- 0.6015 0.5869 0.2570 Depolar (U) -- 0.7512 0.7397 0.4089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.05 -0.02 0.02 0.03 0.02 -0.01 0.01 2 6 -0.08 0.01 -0.05 0.02 -0.02 -0.03 0.02 -0.02 0.01 3 1 0.42 0.03 0.12 0.43 -0.01 0.20 -0.08 -0.02 -0.03 4 1 0.47 0.07 0.14 -0.37 -0.02 -0.17 -0.18 -0.04 -0.03 5 1 0.43 0.03 0.12 -0.42 0.01 -0.20 -0.10 -0.02 -0.04 6 1 0.47 0.07 0.14 0.38 0.02 0.17 -0.16 -0.04 -0.02 7 6 -0.02 -0.04 0.04 -0.02 0.01 -0.01 0.00 -0.06 -0.01 8 6 0.01 0.03 -0.01 0.03 -0.03 -0.01 -0.03 0.08 0.01 9 1 0.14 -0.04 -0.07 -0.26 0.02 0.10 0.58 -0.08 -0.16 10 1 0.05 -0.08 -0.05 0.05 -0.06 -0.01 -0.01 0.03 0.01 11 1 -0.07 0.02 0.05 0.14 -0.04 -0.04 -0.31 0.08 0.08 12 6 -0.02 -0.04 0.04 0.02 -0.01 0.01 0.00 -0.06 -0.01 13 6 0.01 0.03 -0.01 -0.03 0.04 0.01 -0.03 0.07 0.01 14 1 0.14 -0.04 -0.07 0.26 -0.02 -0.10 0.54 -0.07 -0.15 15 1 0.05 -0.08 -0.05 -0.05 0.06 0.01 -0.02 0.03 0.01 16 1 -0.07 0.02 0.05 -0.14 0.04 0.04 -0.29 0.07 0.08 25 26 27 A A A Frequencies -- 1471.2391 1497.7560 1613.8280 Red. masses -- 1.2663 1.3064 1.1759 Frc consts -- 1.6149 1.7267 1.8045 IR Inten -- 0.0021 0.0000 0.0001 Raman Activ -- 13.3086 9.9195 42.4351 Depolar (P) -- 0.2648 0.5650 0.4637 Depolar (U) -- 0.4187 0.7220 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 -0.11 -0.03 -0.02 -0.02 0.01 -0.01 2 6 0.02 -0.03 -0.02 0.11 0.03 0.02 0.02 -0.01 0.01 3 1 0.24 -0.01 0.12 0.41 0.00 0.16 -0.05 -0.14 0.04 4 1 -0.17 0.01 -0.11 0.48 0.04 0.23 0.06 0.02 0.14 5 1 -0.23 0.01 -0.12 -0.41 0.00 -0.16 0.05 0.14 -0.04 6 1 0.19 -0.01 0.11 -0.48 -0.04 -0.23 -0.06 -0.02 -0.14 7 6 -0.02 -0.07 0.00 0.01 0.00 -0.02 -0.08 0.02 0.03 8 6 -0.01 0.07 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 9 1 0.49 -0.08 -0.13 -0.04 0.00 0.00 0.19 0.02 -0.06 10 1 0.03 -0.03 -0.01 -0.03 0.06 0.03 0.22 -0.42 -0.07 11 1 -0.25 0.07 0.07 -0.05 0.00 -0.02 0.41 0.01 -0.12 12 6 0.02 0.07 0.00 -0.01 0.00 0.02 0.08 -0.02 -0.02 13 6 0.01 -0.08 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 14 1 -0.54 0.09 0.14 0.04 0.00 0.00 -0.18 -0.02 0.06 15 1 -0.03 0.03 0.01 0.03 -0.06 -0.03 -0.22 0.42 0.06 16 1 0.27 -0.07 -0.08 0.05 0.00 0.02 -0.40 -0.01 0.12 28 29 30 A A A Frequencies -- 1617.2620 1647.1369 1656.2828 Red. masses -- 1.1808 1.0889 1.0989 Frc consts -- 1.8196 1.7405 1.7761 IR Inten -- 2.6985 0.0001 12.6761 Raman Activ -- 0.0018 22.3750 0.0001 Depolar (P) -- 0.4789 0.7448 0.7477 Depolar (U) -- 0.6476 0.8538 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.03 0.03 -0.04 -0.02 -0.04 0.05 2 6 -0.02 0.01 -0.01 -0.03 -0.03 0.04 -0.02 -0.03 0.05 3 1 -0.03 -0.10 0.04 -0.02 -0.46 0.15 0.01 0.47 -0.15 4 1 0.08 0.02 0.09 -0.21 0.03 0.44 0.17 -0.04 -0.46 5 1 -0.03 -0.10 0.04 0.02 0.46 -0.15 0.01 0.47 -0.15 6 1 0.08 0.02 0.09 0.21 -0.03 -0.44 0.17 -0.04 -0.46 7 6 0.08 -0.02 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 8 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.20 -0.02 0.06 -0.04 0.00 0.00 -0.02 0.00 -0.01 10 1 -0.22 0.42 0.06 -0.05 0.10 0.02 -0.03 0.07 0.01 11 1 -0.41 -0.02 0.12 -0.10 -0.01 0.02 -0.07 0.00 0.01 12 6 0.08 -0.02 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.20 -0.02 0.06 0.04 0.00 0.00 -0.02 0.00 -0.01 15 1 -0.23 0.43 0.06 0.05 -0.10 -0.02 -0.03 0.07 0.01 16 1 -0.41 -0.02 0.12 0.10 0.01 -0.02 -0.07 0.00 0.01 31 32 33 A A A Frequencies -- 1855.6389 1858.1625 3198.5955 Red. masses -- 4.0009 4.0484 1.0575 Frc consts -- 8.1170 8.2357 6.3743 IR Inten -- 0.0334 16.8301 0.0372 Raman Activ -- 55.8109 0.1130 142.1767 Depolar (P) -- 0.1643 0.1659 0.1456 Depolar (U) -- 0.2823 0.2846 0.2542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.04 0.01 0.01 0.01 0.02 -0.04 2 6 0.03 -0.01 -0.01 -0.04 0.01 0.01 -0.01 -0.02 0.04 3 1 -0.11 -0.04 -0.01 -0.09 -0.04 0.01 -0.18 0.21 0.51 4 1 0.09 0.01 -0.02 0.13 0.02 -0.01 0.05 -0.42 0.01 5 1 0.12 0.04 0.01 -0.08 -0.04 0.01 0.17 -0.20 -0.48 6 1 -0.10 -0.02 0.02 0.12 0.02 0.00 -0.04 0.40 -0.01 7 6 -0.25 0.11 0.07 0.23 -0.10 -0.07 0.00 0.00 0.00 8 6 0.22 -0.13 -0.06 -0.20 0.11 0.06 0.00 0.00 0.00 9 1 0.25 0.14 -0.07 -0.24 -0.12 0.07 0.00 0.01 0.00 10 1 0.02 0.36 -0.01 -0.02 -0.32 0.01 0.00 0.00 0.00 11 1 -0.34 -0.17 0.10 0.31 0.16 -0.09 0.00 -0.01 0.00 12 6 0.23 -0.10 -0.07 0.25 -0.11 -0.07 0.00 0.00 0.00 13 6 -0.20 0.12 0.06 -0.22 0.13 0.06 0.00 0.00 0.00 14 1 -0.23 -0.13 0.07 -0.26 -0.14 0.07 0.00 -0.01 0.00 15 1 -0.01 -0.33 0.01 -0.02 -0.35 0.01 0.00 0.00 0.00 16 1 0.31 0.16 -0.09 0.33 0.17 -0.10 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3205.9440 3228.8667 3253.0549 Red. masses -- 1.0580 1.1025 1.1047 Frc consts -- 6.4070 6.7722 6.8880 IR Inten -- 48.2087 0.0100 24.0166 Raman Activ -- 0.1025 110.8585 0.0070 Depolar (P) -- 0.1238 0.7433 0.2104 Depolar (U) -- 0.2203 0.8527 0.3476 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 -0.06 -0.03 0.02 -0.06 -0.03 2 6 0.01 0.02 -0.04 -0.01 0.06 0.03 0.02 -0.06 -0.03 3 1 -0.16 0.19 0.46 -0.13 0.13 0.36 -0.13 0.15 0.40 4 1 0.05 -0.44 0.02 -0.05 0.57 -0.04 -0.05 0.52 -0.04 5 1 -0.17 0.20 0.48 0.13 -0.13 -0.37 -0.14 0.15 0.40 6 1 0.05 -0.47 0.02 0.05 -0.56 0.04 -0.05 0.52 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 15 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 16 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 3302.8208 3304.0888 3315.7305 Red. masses -- 1.0707 1.0696 1.0838 Frc consts -- 6.8819 6.8796 7.0202 IR Inten -- 0.2122 41.3163 6.6393 Raman Activ -- 48.6360 0.2554 114.7610 Depolar (P) -- 0.6469 0.5302 0.1510 Depolar (U) -- 0.7856 0.6930 0.2623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 -0.04 -0.02 0.02 0.06 -0.02 0.02 0.05 4 1 0.00 -0.05 0.00 -0.01 0.10 -0.01 0.00 0.04 0.00 5 1 -0.01 0.01 0.03 -0.02 0.02 0.06 0.00 0.00 0.01 6 1 0.00 0.04 0.00 -0.01 0.11 -0.01 0.00 0.03 0.00 7 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 8 6 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 9 1 0.01 0.50 0.00 0.01 0.54 0.00 0.00 0.04 0.00 10 1 -0.27 -0.15 0.08 -0.33 -0.18 0.09 0.00 0.00 0.00 11 1 0.00 0.27 0.00 0.00 0.33 0.00 0.00 -0.02 0.00 12 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 13 6 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.04 0.05 0.01 14 1 -0.01 -0.58 0.00 0.01 0.47 0.00 0.01 0.61 0.00 15 1 0.31 0.18 -0.09 -0.28 -0.16 0.08 0.33 0.19 -0.09 16 1 0.00 -0.31 0.00 0.00 0.28 0.00 0.01 -0.67 0.00 40 41 42 A A A Frequencies -- 3315.8708 3385.3763 3385.4314 Red. masses -- 1.0840 1.1139 1.1139 Frc consts -- 7.0224 7.5216 7.5218 IR Inten -- 5.5350 1.9314 43.3521 Raman Activ -- 138.7784 147.1021 6.5503 Depolar (P) -- 0.1523 0.5935 0.5938 Depolar (U) -- 0.2644 0.7449 0.7452 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 1 -0.02 0.02 0.05 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 7 6 0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 -0.04 0.05 0.01 -0.05 -0.07 0.01 0.03 0.04 -0.01 9 1 0.01 0.62 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 10 1 0.33 0.19 -0.09 0.56 0.29 -0.16 -0.36 -0.19 0.10 11 1 0.01 -0.67 0.00 -0.02 0.51 0.01 0.01 -0.33 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.03 0.04 -0.01 0.05 0.07 -0.01 14 1 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.14 0.00 15 1 -0.03 -0.01 0.01 -0.36 -0.19 0.10 -0.55 -0.29 0.16 16 1 0.00 0.04 0.00 0.01 -0.33 0.00 0.02 -0.51 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 113.477401323.199291340.10563 X 0.99998 -0.00414 -0.00569 Y 0.00386 0.99887 -0.04738 Z 0.00588 0.04736 0.99886 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76327 0.06546 0.06463 Rotational constants (GHZ): 15.90397 1.36392 1.34672 Zero-point vibrational energy 401689.5 (Joules/Mol) 96.00610 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.64 123.39 167.20 358.11 541.64 (Kelvin) 639.78 727.22 981.75 1071.68 1229.54 1403.44 1478.89 1511.49 1575.71 1600.15 1602.41 1669.42 1690.69 1693.77 1878.42 1981.91 2057.17 2076.92 2114.47 2116.78 2154.93 2321.94 2326.88 2369.86 2383.02 2669.85 2673.48 4602.06 4612.63 4645.61 4680.41 4752.02 4753.84 4770.59 4770.79 4870.80 4870.87 Zero-point correction= 0.152995 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121622 Sum of electronic and zero-point Energies= -231.539540 Sum of electronic and thermal Energies= -231.532566 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570913 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.384 82.696 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.605 17.423 16.766 Vibration 1 0.598 1.968 4.116 Vibration 2 0.601 1.959 3.755 Vibration 3 0.608 1.936 3.163 Vibration 4 0.662 1.765 1.738 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.114276D-55 -55.942046 -128.811320 Total V=0 0.269670D+15 14.430832 33.228219 Vib (Bot) 0.243486D-68 -68.613526 -157.988483 Vib (Bot) 1 0.289056D+01 0.460982 1.061449 Vib (Bot) 2 0.239924D+01 0.380074 0.875153 Vib (Bot) 3 0.176009D+01 0.245535 0.565365 Vib (Bot) 4 0.784536D+00 -0.105387 -0.242662 Vib (Bot) 5 0.481462D+00 -0.317438 -0.730927 Vib (Bot) 6 0.387316D+00 -0.411935 -0.948515 Vib (Bot) 7 0.323591D+00 -0.490004 -1.128276 Vib (V=0) 0.574581D+02 1.759352 4.051057 Vib (V=0) 1 0.343348D+01 0.535735 1.233575 Vib (V=0) 2 0.295079D+01 0.469938 1.082072 Vib (V=0) 3 0.232973D+01 0.367306 0.845753 Vib (V=0) 4 0.143032D+01 0.155434 0.357899 Vib (V=0) 5 0.119412D+01 0.077049 0.177412 Vib (V=0) 6 0.113247D+01 0.054025 0.124398 Vib (V=0) 7 0.109558D+01 0.039643 0.091280 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160577D+06 5.205683 11.986529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002472 -0.000010543 -0.000084436 2 6 0.000081472 -0.000015095 0.000034440 3 1 -0.000016221 0.000022289 0.000049170 4 1 -0.000011684 0.000021706 0.000019697 5 1 -0.000008281 0.000014717 -0.000003662 6 1 -0.000004821 0.000009264 -0.000004947 7 6 0.000008843 -0.000026849 0.000009851 8 6 0.000001897 0.000011721 0.000001470 9 1 -0.000013531 0.000000062 -0.000002271 10 1 -0.000005531 0.000000763 0.000001979 11 1 -0.000006107 -0.000001976 -0.000001281 12 6 0.000002250 -0.000073946 -0.000054837 13 6 -0.000049764 0.000028757 -0.000074286 14 1 -0.000004466 0.000015516 0.000035431 15 1 0.000009773 0.000004231 0.000041031 16 1 0.000013701 -0.000000617 0.000032651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084436 RMS 0.000029958 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 --- 0.00050 0.00077 0.00124 0.00452 0.01330 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04134 Eigenvalues --- 0.05655 0.06001 0.07432 0.07454 0.07906 Eigenvalues --- 0.09023 0.09845 0.10809 0.11188 0.13842 Eigenvalues --- 0.16248 0.16813 0.18342 0.20646 0.21198 Eigenvalues --- 0.24758 0.26925 0.28981 0.35448 0.47939 Eigenvalues --- 0.55984 0.63163 0.64850 0.75802 0.81819 Eigenvalues --- 0.89470 0.90964 0.93980 1.05866 1.07844 Eigenvalues --- 1.70238 1.70280 Angle between quadratic step and forces= 69.03 degrees. Linear search not attempted -- first point. TrRot= -0.000002 -0.000047 -0.000089 0.000000 -0.000020 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.02762 0.00000 0.00000 -0.00018 -0.00016 -1.02778 Y1 0.32005 -0.00001 0.00000 -0.00001 -0.00006 0.31999 Z1 -0.99686 -0.00008 0.00000 -0.00027 -0.00038 -0.99723 X2 1.02769 0.00008 0.00000 0.00011 0.00009 1.02777 Y2 -0.31976 -0.00002 0.00000 -0.00036 -0.00041 -0.32016 Z2 0.99725 0.00003 0.00000 -0.00028 -0.00035 0.99690 X3 -0.39658 -0.00002 0.00000 -0.00017 -0.00012 -0.39670 Y3 -0.37643 0.00002 0.00000 0.00087 0.00083 -0.37560 Z3 -2.82050 0.00005 0.00000 -0.00041 -0.00051 -2.82101 X4 -1.22649 -0.00001 0.00000 -0.00054 -0.00052 -1.22701 Y4 2.35509 0.00002 0.00000 0.00008 0.00004 2.35513 Z4 -1.14146 0.00002 0.00000 0.00082 0.00071 -1.14076 X5 0.39682 -0.00001 0.00000 -0.00007 -0.00012 0.39669 Y5 0.37582 0.00001 0.00000 -0.00035 -0.00040 0.37542 Z5 2.82108 0.00000 0.00000 -0.00033 -0.00041 2.82068 X6 1.22703 0.00000 0.00000 0.00000 -0.00003 1.22700 Y6 -2.35490 0.00001 0.00000 -0.00035 -0.00040 -2.35530 Z6 1.14099 0.00000 0.00000 -0.00050 -0.00057 1.14043 X7 3.53423 0.00001 0.00000 -0.00003 -0.00004 3.53419 Y7 0.85854 -0.00003 0.00000 -0.00019 -0.00024 0.85830 Z7 0.31916 0.00001 0.00000 -0.00010 -0.00012 0.31904 X8 5.58630 0.00000 0.00000 0.00028 0.00028 5.58658 Y8 -0.41418 0.00001 0.00000 0.00015 0.00010 -0.41407 Z8 -0.27689 0.00000 0.00000 0.00031 0.00034 -0.27656 X9 3.57272 -0.00001 0.00000 -0.00055 -0.00056 3.57216 Y9 2.89327 0.00000 0.00000 -0.00018 -0.00023 2.89304 Z9 0.31118 0.00000 0.00000 -0.00040 -0.00042 0.31076 X10 7.31868 -0.00001 0.00000 0.00014 0.00016 7.31883 Y10 0.51784 0.00000 0.00000 0.00044 0.00040 0.51824 Z10 -0.77149 0.00000 0.00000 0.00046 0.00051 -0.77097 X11 5.62131 -0.00001 0.00000 0.00058 0.00058 5.62189 Y11 -2.44463 0.00000 0.00000 0.00015 0.00010 -2.44453 Z11 -0.28950 0.00000 0.00000 0.00050 0.00052 -0.28898 X12 -3.53402 0.00000 0.00000 -0.00018 -0.00018 -3.53420 Y12 -0.85815 -0.00007 0.00000 -0.00028 -0.00033 -0.85847 Z12 -0.31894 -0.00005 0.00000 -0.00027 -0.00042 -0.31937 X13 -5.58656 -0.00005 0.00000 -0.00002 -0.00002 -5.58659 Y13 0.41377 0.00003 0.00000 0.00017 0.00013 0.41390 Z13 0.27682 -0.00007 0.00000 -0.00039 -0.00059 0.27623 X14 -3.57206 0.00000 0.00000 -0.00011 -0.00011 -3.57217 Y14 -2.89294 0.00002 0.00000 -0.00022 -0.00027 -2.89321 Z14 -0.31216 0.00004 0.00000 0.00123 0.00107 -0.31109 X15 -7.31907 0.00001 0.00000 0.00025 0.00023 -7.31884 Y15 -0.51901 0.00000 0.00000 0.00064 0.00060 -0.51841 Z15 0.76946 0.00004 0.00000 0.00142 0.00118 0.77065 X16 -5.62243 0.00001 0.00000 0.00054 0.00054 -5.62190 Y16 2.44422 0.00000 0.00000 0.00018 0.00013 2.44436 Z16 0.28922 0.00003 0.00000 -0.00037 -0.00057 0.28866 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001183 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-1.146671D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP82|Freq|RHF|3-21G|C6H10|SB4510|02-Dec-20 13|0||# freq hf/3-21g geom=connectivity||Antiperiplanar conformer 2 (H F optimized) - frequency computation||0,1|C,-0.543794,0.169362,-0.5275 14|C,0.543828,-0.169208,0.52772|H,-0.209863,-0.199196,-1.492542|H,-0.6 4903,1.246261,-0.604037|H,0.209987,0.198874,1.492853|H,0.649317,-1.246 162,0.603788|C,1.870234,0.454319,0.168892|C,2.956142,-0.219174,-0.1465 25|H,1.8906,1.531051,0.164667|H,3.872877,0.274029,-0.408254|H,2.97467, -1.293645,-0.153198|C,-1.870122,-0.454111,-0.168778|C,-2.956281,0.2189 6,0.146486|H,-1.890252,-1.53088,-0.165188|H,-3.873085,-0.274646,0.4071 82|H,-2.975264,1.293428,0.15305||Version=EM64W-G09RevD.01|State=1-A|HF =-231.6925352|RMSD=4.020e-009|RMSF=2.996e-005|ZeroPoint=0.1529955|Ther mal=0.1599692|Dipole=-0.0000814,-0.0000204,-0.0005249|DipoleDeriv=0.00 6605,-0.0071198,-0.0011365,-0.0438381,0.0873188,0.0147073,0.0173998,0. 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Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 12:34:11 2013.