Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5020. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder\04Nov\b)guess1.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq hf/3-21g scrf=check guess=tcheck geom=connectivity --------------------------------------------------------- 1/10=4,30=1,38=1,40=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=1,70=2,71=2,116=-2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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 -0.97723 -1.20589 0.25738 H -1.30117 -2.12599 -0.19687 H -0.8224 -1.27686 1.31803 C -1.41244 0. -0.27781 H -1.80446 -0.00047 -1.27969 C -0.97694 1.20651 0.25615 H -0.82367 1.27899 1.31695 H -1.30084 2.12587 -0.19968 C 0.97743 1.20613 -0.2561 H 1.30185 2.12506 0.20005 H 0.82425 1.27883 -1.31688 C 1.4124 -0.0006 0.27765 H 1.80471 -0.00124 1.27943 C 0.9767 -1.20627 -0.25737 H 0.82204 -1.27726 -1.31803 H 1.30019 -2.12625 0.19729 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 -0.977232 -1.205887 0.257379 2 1 0 -1.301169 -2.125986 -0.196868 3 1 0 -0.822401 -1.276864 1.318032 4 6 0 -1.412440 0.000000 -0.277812 5 1 0 -1.804464 -0.000465 -1.279693 6 6 0 -0.976940 1.206514 0.256149 7 1 0 -0.823673 1.278989 1.316948 8 1 0 -1.300844 2.125869 -0.199678 9 6 0 0.977432 1.206132 -0.256096 10 1 0 1.301852 2.125062 0.200054 11 1 0 0.824246 1.278834 -1.316880 12 6 0 1.412400 -0.000601 0.277650 13 1 0 1.804709 -0.001236 1.279425 14 6 0 0.976700 -1.206273 -0.257370 15 1 0 0.822039 -1.277260 -1.318027 16 1 0 1.300187 -2.126252 0.197294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076038 0.000000 3 H 1.074242 1.801430 0.000000 4 C 1.389244 2.130434 2.127263 0.000000 5 H 2.121307 2.437961 3.056439 1.075848 0.000000 6 C 2.412401 3.378743 2.705299 1.389407 2.121416 7 H 2.705712 3.756793 2.555854 2.127374 3.056386 8 H 3.378494 4.251856 3.756454 2.130229 2.437491 9 C 3.146777 4.037145 3.447107 2.677072 3.200402 10 H 4.036426 5.000467 4.163583 3.480176 4.044344 11 H 3.449268 4.167087 4.023158 2.778101 2.923714 12 C 2.676465 3.479351 2.775892 2.878934 3.574008 13 H 3.199212 4.042336 2.920689 3.574218 4.424389 14 C 2.020598 2.457279 2.392413 2.676472 3.199061 15 H 2.392566 2.546634 3.106926 2.776029 2.920649 16 H 2.457096 2.631049 2.546153 3.479227 4.042192 6 7 8 9 10 6 C 0.000000 7 H 1.074262 0.000000 8 H 1.076060 1.801403 0.000000 9 C 2.020387 2.392437 2.457568 0.000000 10 H 2.457594 2.545810 2.633213 1.075990 0.000000 11 H 2.392472 3.106877 2.545902 1.074251 1.801471 12 C 2.677038 2.778041 3.480145 1.389348 2.129950 13 H 3.200519 2.923829 4.044352 2.121308 2.437017 14 C 3.146737 3.449108 4.036546 2.412405 3.378277 15 H 3.447244 4.023167 4.163967 2.705380 3.756406 16 H 4.036843 4.166542 5.000348 3.378538 4.251315 11 12 13 14 15 11 H 0.000000 12 C 2.127300 0.000000 13 H 3.056254 1.075853 0.000000 14 C 2.705838 1.389146 2.121191 0.000000 15 H 2.556095 2.127104 3.056245 1.074222 0.000000 16 H 3.756841 2.130127 2.437467 1.075976 1.801558 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 0.977232 -1.205887 -0.257379 2 1 0 1.301169 -2.125986 0.196868 3 1 0 0.822401 -1.276864 -1.318032 4 6 0 1.412440 0.000000 0.277812 5 1 0 1.804464 -0.000465 1.279693 6 6 0 0.976940 1.206514 -0.256149 7 1 0 0.823673 1.278989 -1.316948 8 1 0 1.300844 2.125869 0.199678 9 6 0 -0.977432 1.206132 0.256096 10 1 0 -1.301852 2.125062 -0.200054 11 1 0 -0.824246 1.278834 1.316880 12 6 0 -1.412400 -0.000601 -0.277650 13 1 0 -1.804709 -0.001236 -1.279425 14 6 0 -0.976700 -1.206273 0.257370 15 1 0 -0.822039 -1.277260 1.318027 16 1 0 -1.300187 -2.126252 -0.197294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905385 4.0335727 2.4715651 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 231.7554188186 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder\04Nov\b)guess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 0.000000 1.000000 0.000000 Ang= 180.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322244 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0017 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=4700597. 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= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.77D-08 6.72D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 9.78D-10 9.46D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.36D-10 2.78D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.39D-12 5.06D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.34D-14 7.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.47D-15 Solved reduced A of dimension 31 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= 1.45D+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=4700965. 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= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.90D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03224 -0.95520 -0.87203 Alpha occ. eigenvalues -- -0.76458 -0.74764 -0.65470 -0.63081 -0.60681 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50792 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47898 -0.33713 -0.28103 Alpha virt. eigenvalues -- 0.14413 0.20677 0.28002 0.28801 0.30974 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34111 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41864 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57355 0.88001 0.88842 0.89366 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98265 1.06963 1.07131 Alpha virt. eigenvalues -- 1.07487 1.09169 1.12140 1.14694 1.20024 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29579 1.31543 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38375 1.40626 1.41950 1.43380 Alpha virt. eigenvalues -- 1.45969 1.48856 1.61266 1.62727 1.67680 Alpha virt. eigenvalues -- 1.77725 1.95838 2.00057 2.28229 2.30812 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373159 0.387630 0.397091 0.438582 -0.042366 -0.112844 2 H 0.387630 0.471700 -0.024086 -0.044439 -0.002373 0.003381 3 H 0.397091 -0.024086 0.474396 -0.049740 0.002274 0.000555 4 C 0.438582 -0.044439 -0.049740 5.303787 0.407677 0.438334 5 H -0.042366 -0.002373 0.002274 0.407677 0.468684 -0.042351 6 C -0.112844 0.003381 0.000555 0.438334 -0.042351 5.372870 7 H 0.000551 -0.000042 0.001855 -0.049728 0.002273 0.397069 8 H 0.003386 -0.000062 -0.000042 -0.044485 -0.002381 0.387633 9 C -0.018433 0.000187 0.000462 -0.055771 0.000222 0.093567 10 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010537 11 H 0.000459 -0.000011 -0.000005 -0.006376 0.000395 -0.020998 12 C -0.055843 0.001083 -0.006401 -0.052671 0.000010 -0.055775 13 H 0.000212 -0.000016 0.000399 0.000010 0.000004 0.000221 14 C 0.093113 -0.010534 -0.020994 -0.055844 0.000211 -0.018436 15 H -0.020986 -0.000561 0.000958 -0.006405 0.000399 0.000461 16 H -0.010540 -0.000293 -0.000560 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000551 0.003386 -0.018433 0.000187 0.000459 -0.055843 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001083 3 H 0.001855 -0.000042 0.000462 -0.000011 -0.000005 -0.006401 4 C -0.049728 -0.044485 -0.055771 0.001083 -0.006376 -0.052671 5 H 0.002273 -0.002381 0.000222 -0.000016 0.000395 0.000010 6 C 0.397069 0.387633 0.093567 -0.010537 -0.020998 -0.055775 7 H 0.474442 -0.024098 -0.020996 -0.000562 0.000957 -0.006373 8 H -0.024098 0.471844 -0.010539 -0.000291 -0.000563 0.001083 9 C -0.020996 -0.010539 5.372908 0.387646 0.397079 0.438302 10 H -0.000562 -0.000291 0.387646 0.471843 -0.024083 -0.044519 11 H 0.000957 -0.000563 0.397079 -0.024083 0.474430 -0.049737 12 C -0.006373 0.001083 0.438302 -0.044519 -0.049737 5.303885 13 H 0.000394 -0.000016 -0.042365 -0.002384 0.002274 0.407695 14 C 0.000459 0.000187 -0.112834 0.003388 0.000554 0.438540 15 H -0.000005 -0.000011 0.000556 -0.000042 0.001855 -0.049760 16 H -0.000011 0.000000 0.003384 -0.000062 -0.000042 -0.044479 13 14 15 16 1 C 0.000212 0.093113 -0.020986 -0.010540 2 H -0.000016 -0.010534 -0.000561 -0.000293 3 H 0.000399 -0.020994 0.000958 -0.000560 4 C 0.000010 -0.055844 -0.006405 0.001084 5 H 0.000004 0.000211 0.000399 -0.000016 6 C 0.000221 -0.018436 0.000461 0.000187 7 H 0.000394 0.000459 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042365 -0.112834 0.000556 0.003384 10 H -0.002384 0.003388 -0.000042 -0.000062 11 H 0.002274 0.000554 0.001855 -0.000042 12 C 0.407695 0.438540 -0.049760 -0.044479 13 H 0.468711 -0.042380 0.002275 -0.002376 14 C -0.042380 5.373226 0.397109 0.387644 15 H 0.002275 0.397109 0.474368 -0.024064 16 H -0.002376 0.387644 -0.024064 0.471697 Mulliken charges: 1 1 C -0.433357 2 H 0.218437 3 H 0.223849 4 C -0.225098 5 H 0.207354 6 C -0.433339 7 H 0.223813 8 H 0.218353 9 C -0.433375 10 H 0.218359 11 H 0.223812 12 C -0.225040 13 H 0.207342 14 C -0.433410 15 H 0.223851 16 H 0.218449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008929 4 C -0.017744 6 C 0.008827 9 C 0.008796 12 C -0.017698 14 C 0.008890 APT charges: 1 1 C 0.084241 2 H 0.018119 3 H -0.009732 4 C -0.212532 5 H 0.027463 6 C 0.084332 7 H -0.009778 8 H 0.017921 9 C 0.084329 10 H 0.017909 11 H -0.009770 12 C -0.212492 13 H 0.027417 14 C 0.084168 15 H -0.009715 16 H 0.018121 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092627 4 C -0.185069 6 C 0.092475 9 C 0.092468 12 C -0.185075 14 C 0.092574 Electronic spatial extent (au): = 569.9083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0018 Z= -0.0002 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3699 YY= -35.6428 ZZ= -36.8771 XY= -0.0022 XZ= 2.0242 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4066 YY= 3.3205 ZZ= 2.0862 XY= -0.0022 XZ= 2.0242 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0046 YYY= -0.0189 ZZZ= 0.0013 XYY= 0.0017 XXY= 0.0031 XXZ= -0.0009 XZZ= -0.0009 YZZ= 0.0040 YYZ= -0.0025 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6385 YYYY= -308.2335 ZZZZ= -86.4986 XXXY= -0.0152 XXXZ= 13.2406 YYYX= -0.0060 YYYZ= 0.0043 ZZZX= 2.6498 ZZZY= 0.0007 XXYY= -111.4750 XXZZ= -73.4600 YYZZ= -68.8287 XXYZ= 0.0009 YYXZ= 4.0216 ZZXY= 0.0000 N-N= 2.317554188186D+02 E-N=-1.001851535717D+03 KE= 2.312262681178D+02 Exact polarizability: 64.164 -0.002 70.944 5.803 0.002 49.764 Approx polarizability: 63.864 -0.002 69.194 7.399 0.002 45.876 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 --- -817.9710 -0.0003 -0.0002 0.0002 2.9528 3.8243 Low frequencies --- 5.1244 209.6411 395.9243 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0438497 2.5588303 0.4524396 Diagonal vibrational hyperpolarizability: -0.0089245 0.0837597 -0.0039276 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 -- -817.9710 209.6408 395.9243 Red. masses -- 9.8860 2.2191 6.7665 Frc consts -- 3.8972 0.0575 0.6249 IR Inten -- 5.8531 1.5768 0.0000 Raman Activ -- 0.0004 0.0000 16.9227 Depolar (P) -- 0.2538 0.2923 0.3841 Depolar (U) -- 0.4048 0.4524 0.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 11 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.03 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.24 -0.01 0.02 4 5 6 A A A Frequencies -- 419.1887 422.0123 497.0896 Red. masses -- 4.3752 1.9981 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0010 6.3527 0.0000 Raman Activ -- 17.2161 0.0037 3.8887 Depolar (P) -- 0.7500 0.7452 0.5421 Depolar (U) -- 0.8571 0.8540 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 2 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.03 0.28 3 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.35 0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 5 1 -0.01 0.11 0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 6 6 0.20 0.17 -0.04 0.04 -0.05 -0.06 0.00 0.09 0.06 7 1 0.26 0.22 -0.05 0.18 -0.24 -0.09 0.02 0.35 0.08 8 1 0.16 0.14 0.04 -0.02 0.02 -0.16 0.05 -0.04 0.28 9 6 0.20 -0.17 -0.04 0.04 0.05 -0.06 0.00 0.09 -0.06 10 1 0.16 -0.14 0.04 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 11 1 0.26 -0.22 -0.05 0.18 0.24 -0.09 -0.03 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 1 -0.01 -0.11 0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1116 574.7956 876.1899 Red. masses -- 1.5775 2.6366 1.6009 Frc consts -- 0.2592 0.5132 0.7241 IR Inten -- 1.2970 0.0000 170.2854 Raman Activ -- 0.0001 36.2037 0.0825 Depolar (P) -- 0.6902 0.7495 0.7249 Depolar (U) -- 0.8167 0.8568 0.8405 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.00 2 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.33 0.03 -0.10 3 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.13 0.03 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.14 0.00 0.01 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.29 0.00 -0.16 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.00 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.13 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.33 -0.03 -0.10 9 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.03 0.01 10 1 0.00 0.03 0.24 0.06 0.01 0.02 0.39 0.03 -0.13 11 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.15 0.04 0.04 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.16 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.37 0.00 -0.19 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.15 -0.04 0.04 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.39 -0.03 -0.13 10 11 12 A A A Frequencies -- 876.6187 905.2516 909.6275 Red. masses -- 1.3929 1.1816 1.1447 Frc consts -- 0.6306 0.5705 0.5580 IR Inten -- 1.4479 30.2530 0.0014 Raman Activ -- 9.6656 0.0002 0.7398 Depolar (P) -- 0.7224 0.5560 0.7500 Depolar (U) -- 0.8388 0.7147 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 1 -0.34 0.02 0.17 -0.42 -0.02 0.17 0.21 -0.11 -0.25 3 1 0.15 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 4 6 0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 -0.44 0.00 0.18 0.00 -0.11 0.00 0.00 0.06 0.00 6 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.15 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 8 1 -0.34 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 9 6 0.00 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 10 1 0.27 -0.02 -0.15 -0.42 -0.02 0.17 -0.21 0.11 0.26 11 1 -0.12 0.05 0.03 -0.18 -0.03 0.05 0.29 -0.20 -0.07 12 6 -0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 1 0.39 0.00 -0.14 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 0.00 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 -0.12 -0.05 0.03 0.18 -0.03 -0.05 -0.29 -0.20 0.07 16 1 0.28 0.02 -0.15 0.42 -0.02 -0.17 0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1506 1087.1471 1097.0679 Red. masses -- 1.2973 1.9471 1.2730 Frc consts -- 0.7939 1.3559 0.9027 IR Inten -- 3.4864 0.0006 38.3790 Raman Activ -- 0.0000 36.3975 0.0009 Depolar (P) -- 0.2269 0.1281 0.2632 Depolar (U) -- 0.3699 0.2271 0.4168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 3 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 8 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 0.02 -0.15 -0.22 0.14 -0.22 -0.28 0.12 -0.14 -0.20 11 1 -0.24 0.29 0.10 0.03 0.09 -0.01 -0.25 0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.18 -0.42 0.00 0.16 14 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 15 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 -0.24 -0.08 0.05 16 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.21 16 17 18 A A A Frequencies -- 1107.4281 1135.3206 1137.2722 Red. masses -- 1.0524 1.7035 1.0261 Frc consts -- 0.7605 1.2937 0.7820 IR Inten -- 0.0042 4.3010 2.7804 Raman Activ -- 3.5600 0.0001 0.0001 Depolar (P) -- 0.7500 0.3761 0.2614 Depolar (U) -- 0.8571 0.5466 0.4144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 3 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 7 1 0.22 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 8 1 -0.25 0.16 -0.10 0.31 -0.27 0.09 0.24 -0.12 0.06 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 -0.25 -0.16 -0.10 0.31 0.27 0.10 -0.24 -0.12 -0.06 11 1 0.22 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.9314 1221.9160 1247.3580 Red. masses -- 1.2573 1.1710 1.2331 Frc consts -- 1.0053 1.0301 1.1304 IR Inten -- 0.0001 0.0000 0.0002 Raman Activ -- 20.9979 12.6364 7.7151 Depolar (P) -- 0.6647 0.0865 0.7500 Depolar (U) -- 0.7986 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 3 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 7 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.07 0.09 11 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 15 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 16 1 -0.40 0.20 0.00 0.03 -0.02 0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1383 1367.7989 1391.5585 Red. masses -- 1.3423 1.4595 1.8718 Frc consts -- 1.2698 1.6088 2.1356 IR Inten -- 6.1723 2.9484 0.0001 Raman Activ -- 0.0001 0.0006 23.8852 Depolar (P) -- 0.7395 0.6231 0.2108 Depolar (U) -- 0.8502 0.7678 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 3 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 11 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8353 1414.4223 1575.2118 Red. masses -- 1.3661 1.9608 1.4009 Frc consts -- 1.6044 2.3112 2.0480 IR Inten -- 0.0014 1.1705 4.9152 Raman Activ -- 26.0792 0.0329 0.0001 Depolar (P) -- 0.7500 0.7476 0.3933 Depolar (U) -- 0.8571 0.8556 0.5645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 2 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 3 1 -0.07 -0.18 -0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.61 0.00 0.03 0.03 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 7 1 0.08 -0.21 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 8 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.03 0.05 0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 10 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 11 1 0.08 0.21 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 -0.03 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.07 0.19 -0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 16 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9792 1677.7157 1679.4677 Red. masses -- 1.2443 1.4318 1.2230 Frc consts -- 1.8908 2.3745 2.0325 IR Inten -- 0.0001 0.1970 11.5204 Raman Activ -- 18.3304 0.0032 0.0271 Depolar (P) -- 0.7500 0.7370 0.7461 Depolar (U) -- 0.8571 0.8486 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.05 -0.03 2 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.14 0.31 3 1 -0.08 0.26 -0.01 0.11 -0.34 0.03 -0.07 0.31 -0.04 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.05 -0.03 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.31 -0.04 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.31 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.16 0.33 11 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.08 0.34 -0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.01 -0.11 -0.34 -0.03 -0.08 -0.34 -0.05 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.28 0.07 -0.16 0.33 31 32 33 A A A Frequencies -- 1680.7224 1731.9413 3299.0372 Red. masses -- 1.2185 2.5156 1.0604 Frc consts -- 2.0280 4.4459 6.7995 IR Inten -- 0.0170 0.0000 18.2249 Raman Activ -- 18.7244 3.3270 2.0884 Depolar (P) -- 0.7471 0.7500 0.6762 Depolar (U) -- 0.8552 0.8571 0.8068 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.04 0.02 0.12 0.03 0.00 0.02 0.01 2 1 -0.06 -0.16 -0.34 -0.03 -0.02 -0.22 0.09 -0.26 0.13 3 1 0.08 -0.34 0.05 0.04 -0.32 0.06 -0.03 -0.01 -0.19 4 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 5 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 6 6 0.01 -0.06 0.04 -0.02 0.11 -0.03 -0.01 -0.04 0.01 7 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 -0.06 0.01 -0.32 8 1 -0.06 0.16 -0.34 0.03 -0.02 0.22 0.13 0.39 0.20 9 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 10 1 0.05 0.14 0.31 0.03 0.02 0.22 0.12 -0.36 0.19 11 1 -0.07 0.31 -0.04 -0.04 0.32 -0.06 -0.05 -0.01 -0.30 12 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 13 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.24 14 6 -0.01 0.05 -0.03 0.02 -0.12 0.03 0.00 -0.02 0.01 15 1 -0.07 -0.31 -0.04 0.04 0.32 0.06 -0.03 0.01 -0.18 16 1 0.05 -0.15 0.32 -0.03 0.02 -0.22 0.08 0.24 0.13 34 35 36 A A A Frequencies -- 3299.5624 3303.8813 3305.9241 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7926 6.8385 6.8070 IR Inten -- 0.7587 0.1053 42.0978 Raman Activ -- 46.9285 149.4282 0.2809 Depolar (P) -- 0.7499 0.2667 0.4069 Depolar (U) -- 0.8571 0.4210 0.5784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.02 0.01 0.00 0.03 0.02 2 1 -0.13 0.39 -0.20 0.09 -0.27 0.14 0.11 -0.31 0.16 3 1 0.06 0.02 0.37 -0.04 -0.01 -0.21 -0.06 -0.01 -0.33 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.02 0.00 0.05 -0.14 0.00 -0.34 -0.01 0.00 -0.02 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.01 7 1 -0.04 0.01 -0.27 -0.04 0.01 -0.23 0.05 -0.01 0.31 8 1 0.09 0.26 0.14 0.10 0.30 0.15 -0.10 -0.29 -0.15 9 6 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 1 0.08 -0.24 0.13 -0.11 0.32 -0.17 0.11 -0.31 0.16 11 1 -0.04 -0.01 -0.26 0.05 0.01 0.25 -0.05 -0.02 -0.33 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.02 0.00 0.05 0.15 0.00 0.37 0.01 0.00 0.02 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.06 -0.01 0.35 0.04 -0.01 0.22 0.06 -0.02 0.35 16 1 -0.12 -0.37 -0.19 -0.10 -0.29 -0.15 -0.12 -0.33 -0.17 37 38 39 A A A Frequencies -- 3316.8754 3319.4422 3372.3458 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0353 7.4686 IR Inten -- 26.5454 0.0014 6.1832 Raman Activ -- 0.0061 319.5479 0.1825 Depolar (P) -- 0.1839 0.1419 0.7023 Depolar (U) -- 0.3106 0.2485 0.8251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 3 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.37 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.38 8 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.31 -0.15 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 11 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.35 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.05 0.02 -0.34 16 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.09 -0.27 -0.13 40 41 42 A A A Frequencies -- 3377.9911 3378.3541 3382.8878 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4932 7.4881 7.4989 IR Inten -- 0.0760 0.0408 43.2484 Raman Activ -- 124.3903 92.9492 0.2643 Depolar (P) -- 0.6446 0.7500 0.6474 Depolar (U) -- 0.7839 0.8571 0.7860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 2 1 0.10 -0.31 0.15 -0.09 0.26 -0.12 -0.09 0.26 -0.13 3 1 0.06 0.03 0.38 -0.05 -0.02 -0.35 -0.06 -0.03 -0.36 4 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.15 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.35 0.06 -0.03 0.38 -0.05 0.03 -0.34 8 1 0.09 0.28 0.14 0.09 0.28 0.13 -0.08 -0.25 -0.12 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.09 0.27 -0.13 0.10 -0.29 0.14 -0.09 0.27 -0.13 11 1 -0.05 -0.03 -0.33 0.06 0.03 0.39 -0.06 -0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.07 0.00 -0.17 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.06 0.03 -0.33 -0.06 0.03 -0.38 -0.06 0.03 -0.39 16 1 -0.09 -0.27 -0.13 -0.10 -0.29 -0.14 -0.10 -0.29 -0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14368 447.42995 730.20177 X 0.99990 -0.00014 0.01381 Y 0.00014 1.00000 0.00001 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19358 0.11862 Rotational constants (GHZ): 4.59054 4.03357 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400701.9 (Joules/Mol) 95.77006 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.63 569.65 603.12 607.18 715.20 (Kelvin) 759.83 827.00 1260.64 1261.26 1302.45 1308.75 1466.33 1564.16 1578.43 1593.34 1633.47 1636.28 1676.07 1758.06 1794.67 1823.13 1967.96 2002.14 2031.31 2035.04 2266.38 2310.64 2413.86 2416.38 2418.18 2491.87 4746.57 4747.33 4753.54 4756.48 4772.24 4775.93 4852.05 4860.17 4860.69 4867.21 Zero-point correction= 0.152619 (Hartree/Particle) Thermal correction to Energy= 0.157979 Thermal correction to Enthalpy= 0.158923 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.849 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.356 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816305D-57 -57.088148 -131.450317 Total V=0 0.129334D+14 13.111713 30.190836 Vib (Bot) 0.217695D-69 -69.662151 -160.403030 Vib (Bot) 1 0.947549D+00 -0.023398 -0.053877 Vib (Bot) 2 0.451517D+00 -0.345326 -0.795142 Vib (Bot) 3 0.419139D+00 -0.377642 -0.869553 Vib (Bot) 4 0.415436D+00 -0.381496 -0.878427 Vib (Bot) 5 0.331484D+00 -0.479538 -1.104176 Vib (Bot) 6 0.303364D+00 -0.518036 -1.192821 Vib (Bot) 7 0.266487D+00 -0.574324 -1.322429 Vib (V=0) 0.344913D+01 0.537710 1.238123 Vib (V=0) 1 0.157138D+01 0.196280 0.451952 Vib (V=0) 2 0.117370D+01 0.069556 0.160159 Vib (V=0) 3 0.115244D+01 0.061618 0.141881 Vib (V=0) 4 0.115007D+01 0.060723 0.139820 Vib (V=0) 5 0.109990D+01 0.041354 0.095220 Vib (V=0) 6 0.108483D+01 0.035363 0.081426 Vib (V=0) 7 0.106658D+01 0.027994 0.064459 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128294D+06 5.108206 11.762079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072976 0.000023268 -0.000025153 2 1 0.000006402 0.000052541 -0.000021371 3 1 0.000005566 0.000004619 -0.000004115 4 6 -0.000018886 -0.000019590 0.000053980 5 1 0.000017384 -0.000005063 -0.000002777 6 6 0.000026558 0.000007122 -0.000022934 7 1 0.000031194 -0.000016422 -0.000011045 8 1 0.000037804 -0.000038048 0.000001634 9 6 -0.000032997 -0.000014068 -0.000003308 10 1 -0.000032424 0.000025593 -0.000008168 11 1 -0.000040670 0.000002221 0.000006376 12 6 0.000064507 0.000010297 0.000029824 13 1 -0.000032883 -0.000005281 0.000011019 14 6 0.000055151 0.000005671 0.000001606 15 1 -0.000025298 -0.000026919 -0.000003749 16 1 0.000011567 -0.000005940 -0.000001819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072976 RMS 0.000027052 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 --- -0.28942 0.00360 0.01203 0.01545 0.01583 Eigenvalues --- 0.02347 0.02415 0.03179 0.03517 0.04119 Eigenvalues --- 0.04489 0.05141 0.05555 0.06031 0.06082 Eigenvalues --- 0.08184 0.09063 0.10240 0.10573 0.10632 Eigenvalues --- 0.11346 0.17518 0.17941 0.18300 0.19029 Eigenvalues --- 0.19106 0.24832 0.25959 0.31221 0.36056 Eigenvalues --- 0.45854 0.54200 0.68504 0.72707 0.90139 Eigenvalues --- 1.01477 1.01892 1.02330 1.11817 1.23941 Eigenvalues --- 1.24657 1.36200 Eigenvalue 1 is -2.89D-01 should be greater than 0.000000 Eigenvector: X6 X9 X14 X1 Y4 1 0.47675 -0.47671 0.47664 -0.47661 -0.13429 Y12 Z14 Z1 Z9 Z6 1 -0.13421 -0.07282 0.07282 0.07235 -0.07232 Angle between quadratic step and forces= 71.07 degrees. Linear search not attempted -- first point. TrRot= 0.000026 0.000038 0.000032 -0.000001 0.000009 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.84670 -0.00007 0.00000 -0.00040 -0.00037 -1.84707 Y1 -2.27880 0.00002 0.00000 -0.00007 -0.00003 -2.27883 Z1 0.48638 -0.00003 0.00000 -0.00112 -0.00107 0.48531 X2 -2.45885 0.00001 0.00000 -0.00009 -0.00007 -2.45893 Y2 -4.01753 0.00005 0.00000 0.00096 0.00100 -4.01653 Z2 -0.37203 -0.00002 0.00000 -0.00318 -0.00313 -0.37516 X3 -1.55411 0.00001 0.00000 -0.00130 -0.00125 -1.55537 Y3 -2.41292 0.00000 0.00000 -0.00180 -0.00176 -2.41469 Z3 2.49072 0.00000 0.00000 -0.00111 -0.00106 2.48965 X4 -2.66912 -0.00002 0.00000 -0.00003 -0.00001 -2.66914 Y4 0.00000 -0.00002 0.00000 0.00051 0.00055 0.00055 Z4 -0.52499 0.00005 0.00000 0.00027 0.00032 -0.52467 X5 -3.40994 0.00002 0.00000 0.00039 0.00039 -3.40955 Y5 -0.00088 -0.00001 0.00000 0.00164 0.00168 0.00080 Z5 -2.41827 0.00000 0.00000 0.00010 0.00016 -2.41811 X6 -1.84615 0.00003 0.00000 0.00060 0.00064 -1.84551 Y6 2.27998 0.00001 0.00000 -0.00019 -0.00015 2.27983 Z6 0.48405 -0.00002 0.00000 0.00115 0.00120 0.48525 X7 -1.55652 0.00003 0.00000 0.00206 0.00212 -1.55440 Y7 2.41694 -0.00002 0.00000 -0.00151 -0.00147 2.41547 Z7 2.48867 -0.00001 0.00000 0.00099 0.00104 2.48971 X8 -2.45824 0.00004 0.00000 0.00100 0.00103 -2.45721 Y8 4.01731 -0.00004 0.00000 0.00034 0.00038 4.01769 Z8 -0.37734 0.00000 0.00000 0.00220 0.00226 -0.37508 X9 1.84708 -0.00003 0.00000 -0.00053 -0.00051 1.84657 Y9 2.27926 -0.00001 0.00000 -0.00024 -0.00021 2.27905 Z9 -0.48395 0.00000 0.00000 -0.00116 -0.00114 -0.48510 X10 2.46014 -0.00003 0.00000 -0.00117 -0.00113 2.45901 Y10 4.01579 0.00003 0.00000 0.00082 0.00086 4.01664 Z10 0.37805 -0.00001 0.00000 -0.00280 -0.00279 0.37525 X11 1.55760 -0.00004 0.00000 -0.00209 -0.00208 1.55552 Y11 2.41665 0.00000 0.00000 -0.00184 -0.00180 2.41485 Z11 -2.48854 0.00001 0.00000 -0.00103 -0.00101 -2.48956 X12 2.66905 0.00006 0.00000 0.00015 0.00018 2.66923 Y12 -0.00114 0.00001 0.00000 0.00052 0.00055 -0.00058 Z12 0.52468 0.00003 0.00000 0.00010 0.00010 0.52479 X13 3.41041 -0.00003 0.00000 -0.00081 -0.00076 3.40965 Y13 -0.00234 -0.00001 0.00000 0.00162 0.00165 -0.00068 Z13 2.41776 0.00001 0.00000 0.00047 0.00047 2.41823 X14 1.84570 0.00006 0.00000 0.00048 0.00050 1.84620 Y14 -2.27953 0.00001 0.00000 -0.00011 -0.00008 -2.27960 Z14 -0.48636 0.00000 0.00000 0.00112 0.00114 -0.48522 X15 1.55343 -0.00003 0.00000 0.00101 0.00101 1.55444 Y15 -2.41367 -0.00003 0.00000 -0.00168 -0.00164 -2.41531 Z15 -2.49071 0.00000 0.00000 0.00112 0.00114 -2.48957 X16 2.45700 0.00001 0.00000 0.00030 0.00032 2.45732 Y16 -4.01803 -0.00001 0.00000 0.00043 0.00046 -4.01757 Z16 0.37283 0.00000 0.00000 0.00238 0.00239 0.37522 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003130 0.001800 NO RMS Displacement 0.001239 0.001200 NO Predicted change in Energy=-2.889796D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-144|Freq|RHF|3-21G|C6H10|WD812|05-Nov-2014| 0||# freq hf/3-21g scrf=check guess=tcheck geom=connectivity||Title Ca rd Required||0,1|C,-0.977232,-1.205887,0.257379|H,-1.301169,-2.125986, -0.196868|H,-0.822401,-1.276864,1.318032|C,-1.41244,0.,-0.277812|H,-1. 804464,-0.000465,-1.279693|C,-0.97694,1.206514,0.256149|H,-0.823673,1. 278989,1.316948|H,-1.300844,2.125869,-0.199678|C,0.977432,1.206132,-0. 256096|H,1.301852,2.125062,0.200054|H,0.824246,1.278834,-1.31688|C,1.4 124,-0.000601,0.27765|H,1.804709,-0.001236,1.279425|C,0.9767,-1.206273 ,-0.25737|H,0.822039,-1.27726,-1.318027|H,1.300187,-2.126252,0.197294| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=5.225e-009|RM 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01407,0.00000331,0.00003242,-0.00002559,0.00000817,0.00004067,-0.00000 222,-0.00000638,-0.00006451,-0.00001030,-0.00002982,0.00003288,0.00000 528,-0.00001102,-0.00005515,-0.00000567,-0.00000161,0.00002530,0.00002 692,0.00000375,-0.00001157,0.00000594,0.00000182|||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 05 09:31:40 2014.