Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4372. 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 10-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tam10\3rdyearlab\0910\THF\THF BH3UltraFineFreq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.03617 -1.19735 -0.14556 O -0.72846 0.03972 -0.3223 C 0.06377 1.18112 0.10841 C 1.49489 0.73127 -0.143 C 1.44371 -0.75129 0.27167 H -0.47544 -1.79925 0.60732 H 0.00697 -1.71351 -1.10763 H -0.27196 2.03445 -0.48105 H -0.14159 1.3649 1.16915 H 1.74353 0.83185 -1.20441 H 2.21903 1.31029 0.43536 H 2.22189 -1.35333 -0.20352 H 1.56409 -0.84293 1.35548 B -2.30613 0.00979 0.15532 H -2.71828 1.08809 -0.19419 H -2.75867 -0.92953 -0.45046 H -2.24466 -0.14502 1.35729 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 0.036170 -1.197351 -0.145563 2 8 0 -0.728458 0.039720 -0.322299 3 6 0 0.063768 1.181116 0.108412 4 6 0 1.494885 0.731271 -0.142999 5 6 0 1.443706 -0.751291 0.271669 6 1 0 -0.475438 -1.799253 0.607318 7 1 0 0.006967 -1.713507 -1.107627 8 1 0 -0.271957 2.034455 -0.481052 9 1 0 -0.141587 1.364902 1.169153 10 1 0 1.743527 0.831845 -1.204409 11 1 0 2.219031 1.310292 0.435363 12 1 0 2.221887 -1.353330 -0.203515 13 1 0 1.564085 -0.842926 1.355476 14 5 0 -2.306130 0.009788 0.155318 15 1 0 -2.718276 1.088085 -0.194193 16 1 0 -2.758672 -0.929528 -0.450461 17 1 0 -2.244664 -0.145018 1.357287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465004 0.000000 3 C 2.392148 1.454620 0.000000 4 C 2.418148 2.335304 1.521073 0.000000 5 C 1.534343 2.386796 2.380143 1.540311 0.000000 6 H 1.091265 2.076061 3.069568 3.293736 2.212238 7 H 1.092171 2.057035 3.140194 3.020157 2.211908 8 H 3.263750 2.052453 1.090122 2.221328 3.357152 9 H 2.885345 2.079652 1.095956 2.191180 2.792294 10 H 2.855496 2.741585 2.160342 1.094774 2.185182 11 H 3.375001 3.297893 2.183745 1.092774 2.208631 12 H 2.192042 3.264848 3.343380 2.208564 1.092619 13 H 2.171004 2.974852 2.811204 2.174468 1.094315 14 B 2.652185 1.648655 2.643979 3.880367 3.828061 15 H 3.579463 2.252744 2.799999 4.228553 4.574104 16 H 2.824152 2.253361 3.568378 4.576629 4.267695 17 H 2.927143 2.270246 2.940609 4.123465 3.892327 6 7 8 9 10 6 H 0.000000 7 H 1.783565 0.000000 8 H 3.990397 3.810199 0.000000 9 H 3.230943 3.831762 1.785630 0.000000 10 H 3.889581 3.082827 2.455950 3.077597 0.000000 11 H 4.118131 4.051840 2.751227 2.472640 1.773096 12 H 2.851642 2.419301 4.215848 3.854739 2.450634 13 H 2.373596 3.041283 3.875978 2.796165 3.064322 14 B 2.613114 3.148840 2.939745 2.747625 4.350213 15 H 3.742922 4.013755 2.638632 2.928253 4.581908 16 H 2.662419 2.948771 3.869093 3.838840 4.892920 17 H 2.535568 3.688604 3.467155 2.595802 4.839650 11 12 13 14 15 11 H 0.000000 12 H 2.739171 0.000000 13 H 2.431442 1.767390 0.000000 14 B 4.716653 4.742340 4.140781 0.000000 15 H 4.982240 5.510518 4.946604 1.206129 0.000000 16 H 5.529829 5.004654 4.685631 1.205851 2.034224 17 H 4.784605 4.883257 3.872163 1.213455 2.037631 16 17 16 H 0.000000 17 H 2.036569 0.000000 Symmetry turned off by external request. Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4129968 3.0226859 2.2826317 Standard basis: 6-31G(d,p) (6D, 7F) 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6058879484 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 145 RedAO= T EigKep= 3.73D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57665799. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -259.109412596 A.U. after 14 cycles NFock= 14 Conv=0.46D-09 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 145 NOA= 24 NOB= 24 NVA= 121 NVB= 121 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. 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=11111111111111111 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=57589171. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.38D-15 1.85D-09 XBig12= 3.59D+01 1.93D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.38D-15 1.85D-09 XBig12= 1.49D+00 2.52D-01. 51 vectors produced by pass 2 Test12= 5.38D-15 1.85D-09 XBig12= 1.14D-02 2.20D-02. 51 vectors produced by pass 3 Test12= 5.38D-15 1.85D-09 XBig12= 1.37D-05 6.01D-04. 51 vectors produced by pass 4 Test12= 5.38D-15 1.85D-09 XBig12= 9.89D-09 1.43D-05. 20 vectors produced by pass 5 Test12= 5.38D-15 1.85D-09 XBig12= 6.22D-12 3.54D-07. 3 vectors produced by pass 6 Test12= 5.38D-15 1.85D-09 XBig12= 4.14D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 278 with 54 vectors. Isotropic polarizability for W= 0.000000 58.61 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. ********************************************************************** Alpha occ. eigenvalues -- -19.21737 -10.26016 -10.26002 -10.21659 -10.21621 Alpha occ. eigenvalues -- -6.68710 -1.08617 -0.81832 -0.77080 -0.63020 Alpha occ. eigenvalues -- -0.62679 -0.56202 -0.53342 -0.47562 -0.45714 Alpha occ. eigenvalues -- -0.44561 -0.43446 -0.38484 -0.37859 -0.36685 Alpha occ. eigenvalues -- -0.36092 -0.31911 -0.27153 -0.26037 Alpha virt. eigenvalues -- 0.05550 0.08212 0.08879 0.11621 0.12298 Alpha virt. eigenvalues -- 0.13071 0.14207 0.15486 0.16901 0.18644 Alpha virt. eigenvalues -- 0.19272 0.21305 0.23292 0.23778 0.25237 Alpha virt. eigenvalues -- 0.25798 0.26137 0.44921 0.46968 0.48281 Alpha virt. eigenvalues -- 0.49863 0.50402 0.52234 0.53060 0.54725 Alpha virt. eigenvalues -- 0.56516 0.62458 0.63549 0.67594 0.69767 Alpha virt. eigenvalues -- 0.73850 0.78039 0.79240 0.80627 0.82636 Alpha virt. eigenvalues -- 0.83893 0.86263 0.87902 0.88816 0.89322 Alpha virt. eigenvalues -- 0.90121 0.94013 0.95332 0.99461 1.03269 Alpha virt. eigenvalues -- 1.05802 1.10796 1.16252 1.21491 1.29634 Alpha virt. eigenvalues -- 1.32435 1.39372 1.49335 1.53617 1.58609 Alpha virt. eigenvalues -- 1.60168 1.63040 1.64733 1.66080 1.74103 Alpha virt. eigenvalues -- 1.75132 1.76596 1.79246 1.82354 1.83396 Alpha virt. eigenvalues -- 1.86593 1.90489 1.94466 1.95690 1.96585 Alpha virt. eigenvalues -- 1.98814 2.01789 2.07063 2.09162 2.11063 Alpha virt. eigenvalues -- 2.17062 2.18537 2.20404 2.27157 2.31662 Alpha virt. eigenvalues -- 2.34850 2.36332 2.39530 2.41655 2.43110 Alpha virt. eigenvalues -- 2.43676 2.45841 2.47250 2.49589 2.56344 Alpha virt. eigenvalues -- 2.58177 2.65410 2.66124 2.66875 2.68811 Alpha virt. eigenvalues -- 2.72652 2.74170 2.76020 2.77883 2.81370 Alpha virt. eigenvalues -- 2.84314 2.92580 2.95156 2.98141 3.07321 Alpha virt. eigenvalues -- 3.18532 3.23174 3.25346 3.26484 3.28606 Alpha virt. eigenvalues -- 3.29795 3.39248 3.44911 3.46329 3.51294 Alpha virt. eigenvalues -- 3.70886 4.11772 4.31076 4.36446 4.59152 Alpha virt. eigenvalues -- 4.67940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.759577 0.218106 -0.060182 -0.059756 0.361040 0.385516 2 O 0.218106 8.147680 0.220262 -0.044999 -0.039089 -0.034192 3 C -0.060182 0.220262 4.770072 0.357941 -0.054528 0.002046 4 C -0.059756 -0.044999 0.357941 4.976133 0.352377 0.004655 5 C 0.361040 -0.039089 -0.054528 0.352377 4.989933 -0.033356 6 H 0.385516 -0.034192 0.002046 0.004655 -0.033356 0.571870 7 H 0.391487 -0.036532 0.004177 -0.001412 -0.034157 -0.041583 8 H 0.004796 -0.032103 0.391766 -0.028313 0.004971 -0.000298 9 H 0.001260 -0.038449 0.378976 -0.038481 -0.006443 0.001746 10 H 0.000396 0.000218 -0.033267 0.386950 -0.039427 -0.000008 11 H 0.004707 0.002909 -0.028472 0.380300 -0.026798 -0.000083 12 H -0.028280 0.002513 0.004661 -0.024843 0.381380 0.002596 13 H -0.034268 0.000337 0.000660 -0.037680 0.388668 -0.008211 14 B -0.016879 0.162207 -0.016519 0.002772 0.001982 -0.001127 15 H 0.002239 -0.022004 0.000899 0.000467 -0.000206 -0.000244 16 H 0.001239 -0.022041 0.002197 -0.000262 0.000450 -0.000948 17 H -0.004696 -0.026317 -0.005865 0.000239 -0.000636 0.009047 7 8 9 10 11 12 1 C 0.391487 0.004796 0.001260 0.000396 0.004707 -0.028280 2 O -0.036532 -0.032103 -0.038449 0.000218 0.002909 0.002513 3 C 0.004177 0.391766 0.378976 -0.033267 -0.028472 0.004661 4 C -0.001412 -0.028313 -0.038481 0.386950 0.380300 -0.024843 5 C -0.034157 0.004971 -0.006443 -0.039427 -0.026798 0.381380 6 H -0.041583 -0.000298 0.001746 -0.000008 -0.000083 0.002596 7 H 0.584389 -0.000071 -0.000336 0.000923 -0.000145 -0.006211 8 H -0.000071 0.562313 -0.041517 -0.007146 0.001579 -0.000143 9 H -0.000336 -0.041517 0.604000 0.005016 -0.003134 -0.000109 10 H 0.000923 -0.007146 0.005016 0.594218 -0.031612 -0.006870 11 H -0.000145 0.001579 -0.003134 -0.031612 0.584857 0.000756 12 H -0.006211 -0.000143 -0.000109 -0.006870 0.000756 0.585980 13 H 0.004562 -0.000080 0.002090 0.004954 -0.006858 -0.033661 14 B 0.000828 0.000008 -0.001344 -0.000085 -0.000080 -0.000021 15 H -0.000103 0.002956 -0.001596 -0.000014 -0.000002 0.000003 16 H 0.000931 -0.000039 -0.000234 0.000007 0.000002 -0.000001 17 H -0.000206 -0.000638 0.009336 0.000000 0.000013 -0.000012 13 14 15 16 17 1 C -0.034268 -0.016879 0.002239 0.001239 -0.004696 2 O 0.000337 0.162207 -0.022004 -0.022041 -0.026317 3 C 0.000660 -0.016519 0.000899 0.002197 -0.005865 4 C -0.037680 0.002772 0.000467 -0.000262 0.000239 5 C 0.388668 0.001982 -0.000206 0.000450 -0.000636 6 H -0.008211 -0.001127 -0.000244 -0.000948 0.009047 7 H 0.004562 0.000828 -0.000103 0.000931 -0.000206 8 H -0.000080 0.000008 0.002956 -0.000039 -0.000638 9 H 0.002090 -0.001344 -0.001596 -0.000234 0.009336 10 H 0.004954 -0.000085 -0.000014 0.000007 0.000000 11 H -0.006858 -0.000080 -0.000002 0.000002 0.000013 12 H -0.033661 -0.000021 0.000003 -0.000001 -0.000012 13 H 0.592455 -0.000109 -0.000002 0.000001 0.000134 14 B -0.000109 3.516643 0.407860 0.409234 0.400056 15 H -0.000002 0.407860 0.785315 -0.021107 -0.028179 16 H 0.000001 0.409234 -0.021107 0.782644 -0.028666 17 H 0.000134 0.400056 -0.028179 -0.028666 0.813680 Mulliken charges: 1 1 C 0.073698 2 O -0.458507 3 C 0.065176 4 C -0.226089 5 C -0.246160 6 H 0.142572 7 H 0.133460 8 H 0.141959 9 H 0.129219 10 H 0.125748 11 H 0.122060 12 H 0.122260 13 H 0.127009 14 B 0.134575 15 H -0.126283 16 H -0.123405 17 H -0.137292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349730 2 O -0.458507 3 C 0.336354 4 C 0.021719 5 C 0.003109 14 B -0.252405 APT charges: 1 1 C 0.421354 2 O -0.804558 3 C 0.430794 4 C 0.061647 5 C 0.050373 6 H 0.002351 7 H -0.027863 8 H 0.001520 9 H -0.023485 10 H -0.026585 11 H -0.006657 12 H -0.009744 13 H -0.022331 14 B 0.670422 15 H -0.232693 16 H -0.233095 17 H -0.251452 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.395842 2 O -0.804558 3 C 0.408830 4 C 0.028405 5 C 0.018299 14 B -0.046818 Electronic spatial extent (au): = 614.8767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6533 Y= -0.0489 Z= -0.1722 Tot= 5.6561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6161 YY= -36.2460 ZZ= -39.9876 XY= 0.0862 XZ= 0.6306 YZ= 0.3136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3329 YY= 6.0372 ZZ= 2.2956 XY= 0.0862 XZ= 0.6306 YZ= 0.3136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.7920 YYY= 0.3788 ZZZ= -4.1384 XYY= 8.5931 XXY= -0.1495 XXZ= -1.9811 XZZ= 9.6584 YZZ= -0.0990 YYZ= -1.7053 XYZ= 0.7067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -639.5448 YYYY= -234.1949 ZZZZ= -90.2739 XXXY= 0.6649 XXXZ= 3.8144 YYYX= 0.1511 YYYZ= -0.3937 ZZZX= 7.1075 ZZZY= 0.7778 XXYY= -141.9399 XXZZ= -116.7218 YYZZ= -52.5709 XXYZ= 1.0608 YYXZ= 1.1987 ZZXY= -0.0334 N-N= 2.556058879484D+02 E-N=-1.111577161825D+03 KE= 2.566187098822D+02 Exact polarizability: 63.044 -0.114 60.299 0.681 0.526 52.474 Approx polarizability: 76.113 -0.256 81.349 1.464 0.784 76.021 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 --- -9.3408 0.0007 0.0009 0.0011 4.9592 13.6031 Low frequencies --- 50.4086 171.7010 203.3594 Diagonal vibrational polarizability: 15.5768569 8.3113695 56.7753894 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 -- 50.3756 171.7009 203.3594 Red. masses -- 2.0497 1.1023 2.0122 Frc consts -- 0.0031 0.0191 0.0490 IR Inten -- 5.1517 0.8375 2.8458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.16 0.00 -0.01 -0.03 0.04 0.01 -0.09 2 8 0.02 0.00 0.04 0.00 0.00 -0.04 -0.01 0.01 0.19 3 6 0.00 -0.03 0.12 -0.02 -0.01 0.01 0.05 0.01 0.06 4 6 -0.01 0.02 -0.04 0.00 0.01 0.05 0.01 -0.04 -0.12 5 6 0.07 -0.01 -0.13 0.00 -0.01 -0.03 -0.01 0.02 0.05 6 1 0.06 0.16 0.36 0.00 -0.01 -0.03 0.05 -0.22 -0.27 7 1 -0.22 -0.19 0.27 -0.01 -0.01 -0.03 0.13 0.24 -0.22 8 1 -0.07 0.02 0.23 0.00 0.00 0.01 -0.01 0.00 0.07 9 1 0.07 -0.14 0.15 -0.06 -0.03 0.00 0.19 0.05 0.08 10 1 -0.12 0.10 -0.06 0.05 0.07 0.07 -0.16 -0.17 -0.17 11 1 0.03 0.00 -0.08 -0.04 -0.01 0.12 0.12 0.00 -0.30 12 1 -0.03 0.03 -0.34 0.00 0.02 -0.07 0.04 -0.05 0.23 13 1 0.32 -0.08 -0.16 0.02 -0.08 -0.03 -0.16 0.16 0.08 14 5 -0.04 0.02 -0.16 0.02 0.03 0.03 -0.08 -0.01 -0.08 15 1 0.00 0.00 -0.29 -0.13 -0.19 -0.45 -0.09 -0.11 -0.36 16 1 0.05 -0.02 -0.16 0.11 -0.31 0.48 0.11 -0.15 -0.01 17 1 -0.20 0.10 -0.15 0.08 0.58 0.10 -0.31 0.20 -0.04 4 5 6 A A A Frequencies -- 263.1043 272.3745 430.5623 Red. masses -- 2.5048 1.9656 4.6865 Frc consts -- 0.1022 0.0859 0.5119 IR Inten -- 9.4287 1.9403 20.3427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.09 0.05 0.00 0.00 -0.01 0.08 0.06 0.01 2 8 0.01 0.15 -0.03 -0.02 -0.02 0.15 -0.01 0.02 -0.15 3 6 0.09 0.09 0.00 0.01 0.07 -0.14 0.10 -0.08 0.00 4 6 0.06 -0.05 -0.01 0.05 0.01 0.10 0.15 -0.01 0.00 5 6 -0.07 -0.04 0.00 0.03 -0.04 -0.09 0.13 0.02 0.04 6 1 -0.16 0.21 0.10 0.07 -0.07 -0.01 0.09 0.09 0.04 7 1 -0.19 0.02 0.09 -0.07 0.06 -0.04 0.16 -0.04 0.06 8 1 0.17 0.13 0.01 0.10 -0.10 -0.43 0.14 0.06 0.18 9 1 0.11 0.09 0.00 -0.08 0.41 -0.22 0.16 -0.25 0.04 10 1 0.05 -0.08 -0.02 0.30 0.14 0.17 0.18 -0.01 0.01 11 1 0.12 -0.10 -0.04 -0.07 -0.05 0.32 0.09 0.04 0.03 12 1 -0.14 -0.11 -0.01 -0.01 0.03 -0.26 0.10 -0.04 0.07 13 1 -0.05 -0.04 0.00 0.15 -0.22 -0.11 0.12 0.05 0.04 14 5 0.03 -0.24 -0.01 -0.09 -0.02 -0.01 -0.49 -0.01 0.11 15 1 -0.34 -0.38 0.00 -0.04 -0.01 -0.04 -0.40 0.00 0.10 16 1 0.33 -0.40 0.01 0.00 0.00 -0.10 -0.38 -0.03 0.09 17 1 0.10 -0.25 -0.01 -0.24 -0.06 -0.01 -0.22 -0.02 0.07 7 8 9 A A A Frequencies -- 584.8297 726.1600 840.2067 Red. masses -- 1.8641 3.0242 1.5627 Frc consts -- 0.3756 0.9396 0.6500 IR Inten -- 1.0381 24.4708 7.7835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 -0.01 0.00 -0.19 -0.04 -0.07 -0.01 0.04 2 8 -0.01 -0.06 0.04 0.22 -0.03 -0.03 0.07 -0.07 -0.01 3 6 0.07 -0.07 -0.01 0.04 0.18 0.08 0.06 0.03 -0.02 4 6 0.12 0.10 -0.05 -0.06 0.06 0.03 0.03 0.09 -0.01 5 6 -0.11 0.09 -0.06 -0.11 -0.01 -0.07 -0.10 0.02 0.07 6 1 0.02 -0.01 0.10 0.05 -0.01 0.15 -0.24 -0.24 -0.25 7 1 -0.16 -0.13 0.04 -0.20 -0.36 0.05 0.31 0.17 -0.07 8 1 -0.12 -0.04 0.15 0.07 0.01 -0.18 -0.16 0.00 0.07 9 1 0.23 -0.21 0.04 -0.18 0.37 0.00 0.14 -0.08 0.02 10 1 0.43 0.35 0.06 -0.34 0.06 -0.04 0.02 -0.09 -0.03 11 1 -0.06 -0.05 0.34 0.25 -0.15 -0.15 0.08 0.11 -0.10 12 1 -0.04 -0.07 0.27 0.13 0.10 0.19 -0.34 0.11 -0.44 13 1 -0.33 0.32 -0.01 -0.34 0.10 -0.03 0.37 -0.27 -0.01 14 5 0.02 -0.01 0.00 -0.12 -0.01 0.04 -0.02 -0.02 0.00 15 1 0.04 0.00 -0.02 -0.02 0.02 0.01 0.09 0.01 -0.02 16 1 0.01 0.00 -0.01 -0.09 -0.02 0.04 -0.10 0.00 0.03 17 1 -0.04 -0.01 0.00 0.02 0.01 0.02 0.03 0.01 0.00 10 11 12 A A A Frequencies -- 866.0931 883.2257 899.3817 Red. masses -- 1.8907 4.9775 1.6323 Frc consts -- 0.8356 2.2877 0.7779 IR Inten -- 6.6521 140.5117 4.3440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.15 -0.04 -0.01 0.30 -0.01 0.09 0.05 0.06 2 8 -0.05 -0.10 0.00 0.34 0.01 0.08 -0.01 -0.01 -0.02 3 6 0.04 -0.02 0.05 -0.12 -0.21 -0.07 -0.05 0.14 0.03 4 6 0.09 -0.03 0.08 -0.12 -0.05 -0.03 -0.01 -0.05 -0.07 5 6 -0.02 0.09 -0.03 -0.07 -0.05 -0.03 -0.02 -0.08 -0.03 6 1 0.16 0.16 0.11 -0.01 0.34 0.03 0.04 -0.04 -0.05 7 1 -0.11 -0.03 0.05 -0.10 0.20 0.04 0.24 0.12 0.02 8 1 0.18 -0.14 -0.19 -0.22 -0.26 -0.07 -0.15 0.16 0.12 9 1 -0.26 0.13 -0.04 -0.04 -0.10 -0.06 0.01 0.03 0.06 10 1 -0.27 -0.19 -0.03 0.02 0.08 0.02 0.22 0.22 0.01 11 1 0.32 0.03 -0.27 -0.34 0.03 0.16 -0.01 -0.36 0.24 12 1 -0.07 0.02 -0.02 -0.17 -0.25 0.07 -0.10 -0.26 0.08 13 1 -0.11 -0.02 -0.03 -0.19 0.03 -0.01 0.02 0.16 -0.01 14 5 0.02 -0.07 -0.02 -0.10 -0.01 0.04 0.00 -0.07 -0.02 15 1 0.41 0.05 -0.11 0.18 0.05 -0.05 0.36 0.06 -0.07 16 1 -0.40 0.04 0.12 0.13 -0.03 -0.05 -0.48 0.05 0.15 17 1 0.03 0.08 0.00 0.19 0.01 0.00 0.06 0.09 0.00 13 14 15 A A A Frequencies -- 925.9967 932.6488 953.3739 Red. masses -- 2.4118 1.2324 1.3556 Frc consts -- 1.2185 0.6316 0.7260 IR Inten -- 9.3132 14.1341 8.9619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.06 -0.01 -0.01 0.03 -0.01 -0.02 -0.05 2 8 0.01 0.00 0.02 0.00 -0.01 0.04 0.01 0.02 0.05 3 6 -0.10 0.05 -0.01 -0.03 -0.03 0.04 0.07 0.02 -0.04 4 6 0.11 0.16 -0.03 0.05 0.01 -0.01 -0.09 -0.03 0.01 5 6 0.14 -0.18 0.07 0.01 0.00 -0.02 0.02 0.03 0.03 6 1 -0.19 0.12 0.00 -0.05 -0.13 -0.08 0.06 0.10 0.10 7 1 -0.33 -0.06 -0.03 0.09 0.13 -0.04 -0.21 -0.10 0.00 8 1 -0.38 0.01 0.08 0.05 -0.12 -0.14 0.01 0.11 0.13 9 1 -0.05 -0.02 0.02 -0.18 0.13 -0.02 0.34 -0.09 0.03 10 1 0.01 0.02 -0.07 -0.06 0.13 -0.03 0.12 -0.20 0.05 11 1 0.05 0.43 -0.21 0.11 -0.04 -0.02 -0.25 0.13 0.06 12 1 0.14 -0.33 0.23 -0.07 -0.15 0.04 0.19 0.32 -0.05 13 1 -0.10 -0.22 0.10 0.05 0.14 -0.01 -0.04 -0.16 0.02 14 5 0.00 -0.03 0.00 -0.02 0.04 -0.10 -0.02 -0.04 -0.07 15 1 0.17 0.02 -0.04 -0.46 -0.02 0.25 0.03 0.03 0.07 16 1 -0.18 0.02 0.06 -0.13 -0.06 0.15 -0.45 -0.01 0.21 17 1 0.03 0.04 0.00 0.64 -0.03 -0.13 0.41 0.05 -0.07 16 17 18 A A A Frequencies -- 988.1920 1055.0840 1090.8544 Red. masses -- 1.4829 1.8464 4.1350 Frc consts -- 0.8532 1.2110 2.8990 IR Inten -- 0.6961 17.9779 93.5497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.03 0.14 0.03 0.02 0.12 -0.20 0.06 2 8 0.01 0.03 -0.02 -0.06 0.00 0.00 0.02 0.29 0.03 3 6 0.09 -0.06 0.03 0.10 -0.03 0.00 -0.15 -0.20 -0.04 4 6 -0.08 0.02 -0.02 -0.05 0.12 0.01 0.13 0.04 0.02 5 6 0.08 -0.01 0.00 -0.11 -0.11 -0.01 -0.11 0.07 -0.03 6 1 -0.31 -0.11 -0.18 0.31 0.05 0.14 -0.05 -0.12 0.00 7 1 0.07 0.14 -0.07 0.12 -0.09 0.08 -0.11 0.09 -0.08 8 1 0.46 -0.06 -0.18 0.31 0.03 -0.04 0.12 -0.10 -0.06 9 1 -0.06 0.16 -0.04 0.09 0.01 -0.02 -0.10 0.03 -0.05 10 1 -0.16 0.37 -0.01 -0.21 0.14 -0.03 0.03 -0.21 -0.03 11 1 -0.27 0.15 0.09 -0.21 0.42 -0.10 0.23 0.08 -0.15 12 1 0.09 -0.08 0.10 -0.31 -0.38 0.00 -0.16 0.08 -0.12 13 1 0.15 0.28 0.02 -0.24 -0.25 -0.01 -0.04 -0.08 -0.05 14 5 0.00 -0.05 0.01 0.01 0.01 -0.02 -0.01 -0.10 -0.01 15 1 0.27 0.02 -0.10 -0.08 -0.01 0.04 0.50 0.07 -0.10 16 1 -0.17 0.02 0.04 -0.04 0.00 0.03 -0.43 0.05 0.08 17 1 -0.08 0.03 0.02 0.00 0.00 -0.01 0.01 0.16 0.02 19 20 21 A A A Frequencies -- 1168.0471 1198.2684 1202.5991 Red. masses -- 1.6950 1.1055 1.2831 Frc consts -- 1.3625 0.9352 1.0934 IR Inten -- 6.6366 16.3512 44.1826 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.12 -0.01 -0.01 -0.02 -0.03 -0.03 -0.01 2 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 3 6 -0.01 -0.04 0.12 -0.02 0.02 0.01 -0.04 0.05 0.06 4 6 0.01 0.01 -0.12 0.01 -0.02 -0.01 0.03 -0.07 -0.02 5 6 -0.03 0.00 0.12 0.01 0.02 0.01 0.02 0.07 0.00 6 1 -0.06 0.38 0.11 0.05 -0.01 0.03 0.28 -0.24 0.05 7 1 -0.01 -0.38 0.09 0.00 -0.06 0.00 -0.14 0.05 -0.05 8 1 -0.02 -0.30 -0.25 0.09 0.08 0.03 0.07 0.04 -0.02 9 1 -0.02 0.39 0.04 -0.05 -0.01 0.01 0.02 0.18 0.06 10 1 0.23 0.17 -0.05 0.06 -0.02 0.00 0.22 -0.18 0.02 11 1 -0.09 -0.15 0.16 -0.09 0.09 0.00 -0.34 0.36 0.02 12 1 -0.14 0.12 -0.20 -0.10 -0.09 -0.02 -0.24 -0.25 -0.03 13 1 0.25 -0.14 0.08 0.05 0.01 0.00 0.03 -0.02 -0.01 14 5 0.02 0.00 0.00 -0.04 0.00 -0.07 -0.03 0.02 0.04 15 1 -0.08 -0.03 0.00 0.34 0.33 0.53 0.14 -0.04 -0.36 16 1 -0.06 0.03 0.02 0.36 -0.42 0.29 0.14 0.03 -0.11 17 1 -0.09 0.00 0.01 -0.10 0.14 -0.03 0.29 -0.23 -0.02 22 23 24 A A A Frequencies -- 1204.3294 1208.9721 1219.4931 Red. masses -- 1.0915 1.2366 1.2628 Frc consts -- 0.9328 1.0649 1.1065 IR Inten -- 7.6650 71.5481 14.1558 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.01 0.03 0.08 2 8 0.00 0.01 0.01 0.06 0.00 0.00 0.00 0.01 -0.07 3 6 0.00 -0.01 -0.02 -0.02 0.02 0.00 0.03 -0.03 0.07 4 6 0.00 0.01 0.00 0.02 -0.06 0.01 -0.01 0.01 -0.01 5 6 -0.01 -0.01 0.00 0.01 0.06 -0.01 0.00 -0.02 -0.04 6 1 -0.08 0.07 -0.01 -0.02 0.00 0.00 0.14 -0.24 -0.03 7 1 0.03 -0.01 0.01 -0.04 -0.02 -0.02 -0.09 0.33 -0.07 8 1 0.02 0.02 0.02 0.04 0.09 0.05 -0.31 -0.35 -0.20 9 1 -0.02 -0.05 -0.01 -0.12 -0.08 0.00 0.25 0.34 0.05 10 1 -0.04 0.04 0.00 0.05 -0.10 0.02 0.13 -0.16 0.00 11 1 0.08 -0.07 -0.01 -0.19 0.23 -0.02 -0.07 0.05 0.02 12 1 0.04 0.05 0.00 -0.20 -0.22 -0.02 0.22 0.18 0.07 13 1 0.00 0.01 0.00 0.05 0.08 -0.02 -0.25 -0.17 -0.02 14 5 0.00 0.08 -0.01 0.08 0.00 -0.02 0.02 0.00 -0.02 15 1 0.09 0.01 -0.28 -0.42 -0.12 0.21 -0.05 0.03 0.16 16 1 -0.05 -0.24 0.51 -0.41 0.08 0.22 -0.05 -0.08 0.16 17 1 -0.11 -0.73 -0.10 -0.54 0.02 0.02 -0.23 -0.01 -0.01 25 26 27 A A A Frequencies -- 1251.4154 1273.3666 1330.3573 Red. masses -- 1.1605 1.2162 1.3542 Frc consts -- 1.0707 1.1619 1.4121 IR Inten -- 3.1893 7.3158 0.0805 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.01 0.02 0.05 0.02 -0.01 0.02 2 8 -0.02 0.01 0.01 0.01 -0.03 0.02 0.00 -0.04 -0.01 3 6 0.00 0.00 0.01 -0.04 0.02 0.05 -0.03 -0.02 0.01 4 6 0.01 -0.03 0.07 0.05 0.00 -0.07 -0.08 0.08 -0.01 5 6 0.01 0.02 -0.09 -0.03 -0.03 -0.04 0.08 0.08 -0.01 6 1 -0.42 0.26 -0.08 -0.26 0.08 -0.09 -0.27 0.09 -0.09 7 1 0.50 -0.29 0.12 0.24 0.00 0.05 -0.15 0.08 -0.03 8 1 -0.24 -0.12 -0.03 0.38 0.17 0.03 0.33 0.11 -0.01 9 1 0.32 0.20 0.05 -0.37 -0.08 0.00 0.23 0.09 0.04 10 1 -0.01 -0.21 0.05 0.29 -0.13 -0.03 0.20 -0.28 0.02 11 1 -0.08 0.21 -0.06 -0.16 0.21 -0.01 0.23 -0.38 0.05 12 1 -0.02 -0.14 0.07 0.28 0.35 0.01 -0.22 -0.35 0.04 13 1 -0.07 0.16 -0.07 -0.29 -0.25 -0.03 -0.25 -0.33 0.00 14 5 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.01 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 0.01 16 1 0.04 -0.01 -0.01 0.03 0.02 -0.04 0.01 0.00 -0.01 17 1 0.06 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1356.5601 1382.1709 1404.2711 Red. masses -- 1.2641 1.3733 1.3514 Frc consts -- 1.3706 1.5458 1.5701 IR Inten -- 1.0181 1.9526 0.8575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.08 0.00 0.02 0.11 -0.03 0.02 2 8 0.00 0.02 0.00 0.00 -0.07 -0.02 -0.03 -0.01 0.00 3 6 0.00 0.01 -0.03 -0.09 0.01 0.00 0.12 0.03 0.01 4 6 0.04 -0.09 -0.02 0.07 -0.05 0.02 -0.01 -0.02 0.00 5 6 0.05 0.09 0.02 -0.06 -0.02 0.01 0.00 0.03 -0.01 6 1 -0.05 -0.03 -0.01 -0.30 0.19 -0.10 -0.43 0.22 -0.14 7 1 0.15 -0.05 0.03 -0.43 0.24 -0.09 -0.43 0.19 -0.08 8 1 -0.17 -0.01 0.02 0.23 0.17 0.05 -0.37 -0.19 -0.02 9 1 0.06 -0.02 -0.01 0.49 0.21 0.07 -0.46 -0.16 -0.07 10 1 -0.34 0.56 -0.05 -0.19 0.26 -0.01 0.01 -0.07 0.00 11 1 -0.07 0.00 0.02 -0.04 0.18 -0.06 -0.13 0.08 0.04 12 1 -0.06 -0.02 -0.01 0.04 0.17 -0.05 -0.12 -0.09 -0.04 13 1 -0.37 -0.58 0.01 0.11 0.14 0.00 -0.04 0.01 -0.01 14 5 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 15 1 0.02 0.00 -0.01 -0.03 0.00 0.03 0.05 0.03 -0.02 16 1 0.00 0.00 0.00 0.04 0.00 -0.02 0.05 -0.02 -0.03 17 1 0.01 0.00 0.00 -0.01 0.02 0.00 0.07 0.00 0.01 31 32 33 A A A Frequencies -- 1502.5103 1512.3192 1528.7626 Red. masses -- 1.0925 1.0911 1.0894 Frc consts -- 1.4531 1.4702 1.5000 IR Inten -- 3.6911 3.2793 0.6886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.05 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.02 0.01 0.03 -0.05 -0.02 4 6 -0.06 -0.04 0.03 -0.03 -0.02 0.01 -0.01 0.00 0.00 5 6 0.03 -0.02 0.02 -0.05 0.03 -0.03 0.01 0.00 0.00 6 1 0.00 -0.02 -0.01 0.01 0.20 0.17 0.08 0.34 0.35 7 1 -0.02 -0.01 0.01 0.09 0.20 -0.12 0.21 0.38 -0.23 8 1 -0.01 -0.04 -0.04 0.03 -0.11 -0.18 -0.11 0.22 0.43 9 1 0.02 -0.04 0.01 0.05 -0.20 0.05 -0.18 0.46 -0.13 10 1 0.47 0.34 0.17 0.24 0.17 0.09 0.02 0.00 0.00 11 1 0.26 0.13 -0.52 0.12 0.08 -0.27 0.01 -0.01 -0.02 12 1 -0.13 0.07 -0.33 0.16 -0.12 0.49 -0.02 0.00 -0.05 13 1 -0.29 0.21 0.07 0.43 -0.32 -0.10 -0.04 0.02 0.01 14 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 17 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1542.2403 2464.3854 2534.0284 Red. masses -- 1.1045 1.0342 1.0997 Frc consts -- 1.5478 3.7005 4.1604 IR Inten -- 1.8315 88.7701 199.5692 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 -0.30 -0.31 0.00 0.00 0.01 0.00 0.01 0.00 7 1 -0.19 -0.33 0.21 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.10 0.19 0.38 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.14 0.42 -0.12 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.14 0.10 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.08 0.03 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 -0.05 0.25 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.22 -0.16 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 5 0.01 0.00 0.00 -0.02 -0.01 0.05 0.04 -0.01 0.09 15 1 -0.01 0.00 0.01 0.13 -0.32 0.12 -0.22 0.57 -0.17 16 1 -0.01 0.00 0.01 0.13 0.27 0.19 -0.22 -0.47 -0.29 17 1 -0.01 0.00 -0.01 -0.04 0.11 -0.85 -0.02 0.06 -0.47 37 38 39 A A A Frequencies -- 2564.8649 3063.4243 3072.5907 Red. masses -- 1.1199 1.0682 1.0649 Frc consts -- 4.3408 5.9063 5.9236 IR Inten -- 186.1770 20.1489 15.3170 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 8 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 0.02 -0.03 -0.06 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.02 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.03 6 1 0.01 0.00 0.00 0.02 0.02 -0.03 -0.02 -0.03 0.04 7 1 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.00 -0.01 8 1 -0.01 0.00 0.00 -0.08 0.23 -0.17 -0.03 0.09 -0.07 9 1 0.00 0.00 0.00 -0.17 0.14 0.88 -0.03 0.02 0.16 10 1 0.00 0.00 0.00 0.06 0.03 -0.26 -0.16 -0.06 0.71 11 1 0.00 0.00 0.00 0.03 0.02 0.03 -0.24 -0.19 -0.21 12 1 0.00 0.00 0.00 -0.04 0.03 0.03 -0.13 0.10 0.09 13 1 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 0.04 -0.49 14 5 0.00 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.24 -0.61 0.21 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.27 -0.56 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3075.6096 3092.7270 3123.2054 Red. masses -- 1.0609 1.0596 1.1013 Frc consts -- 5.9129 5.9716 6.3294 IR Inten -- 19.3744 19.3068 8.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.06 -0.02 0.01 0.01 -0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.03 5 6 0.03 -0.03 0.04 0.00 0.00 0.01 -0.04 0.03 0.05 6 1 -0.03 -0.04 0.05 0.28 0.32 -0.43 -0.12 -0.14 0.17 7 1 0.00 0.00 -0.01 0.01 0.35 0.69 0.00 0.02 0.04 8 1 0.02 -0.07 0.05 0.00 0.00 0.00 -0.01 0.03 -0.02 9 1 0.03 -0.02 -0.16 0.01 -0.01 -0.06 -0.01 0.01 0.05 10 1 0.08 0.03 -0.36 -0.01 0.00 0.03 -0.04 -0.02 0.15 11 1 0.22 0.17 0.19 0.03 0.02 0.02 0.32 0.25 0.25 12 1 -0.33 0.25 0.22 0.05 -0.04 -0.03 0.53 -0.41 -0.33 13 1 -0.07 0.05 -0.69 -0.01 0.01 -0.10 -0.04 0.03 -0.33 14 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3132.2696 3152.4267 3157.9212 Red. masses -- 1.1049 1.1106 1.1032 Frc consts -- 6.3869 6.5025 6.4819 IR Inten -- 16.9144 13.2660 16.2452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.03 -0.01 0.09 0.00 0.00 0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.00 0.01 -0.01 0.02 -0.06 0.07 4 6 -0.03 -0.03 -0.07 0.00 0.00 0.01 0.00 0.00 0.02 5 6 0.02 -0.01 -0.04 -0.01 0.01 0.03 0.00 0.00 0.01 6 1 0.10 0.11 -0.14 0.34 0.39 -0.49 0.05 0.06 -0.08 7 1 0.00 -0.06 -0.12 -0.02 -0.27 -0.52 0.00 -0.06 -0.11 8 1 -0.05 0.13 -0.09 0.06 -0.16 0.11 -0.28 0.71 -0.50 9 1 -0.01 0.01 0.04 -0.01 0.01 0.05 0.07 -0.06 -0.30 10 1 -0.10 -0.04 0.42 0.01 0.01 -0.04 0.04 0.01 -0.14 11 1 0.47 0.37 0.38 -0.03 -0.02 -0.02 -0.06 -0.05 -0.05 12 1 -0.25 0.19 0.15 0.16 -0.12 -0.10 0.05 -0.04 -0.03 13 1 0.03 -0.03 0.29 -0.03 0.02 -0.20 -0.01 0.01 -0.07 14 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 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 8 and mass 15.99491 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 1 and mass 1.00783 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 5 and mass 11.00931 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 86.09030 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 281.41932 597.06541 790.64057 X 0.99998 0.00184 -0.00613 Y -0.00182 1.00000 0.00232 Z 0.00613 -0.00231 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30777 0.14507 0.10955 Rotational constants (GHZ): 6.41300 3.02269 2.28263 Zero-point vibrational energy 393910.3 (Joules/Mol) 94.14682 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.48 247.04 292.59 378.55 391.89 (Kelvin) 619.48 841.44 1044.78 1208.87 1246.11 1270.76 1294.01 1332.30 1341.87 1371.69 1421.79 1518.03 1569.49 1680.56 1724.04 1730.27 1732.76 1739.44 1754.58 1800.51 1832.09 1914.09 1951.79 1988.63 2020.43 2161.77 2175.89 2199.55 2218.94 3545.70 3645.90 3690.26 4407.58 4420.77 4425.11 4449.74 4493.59 4506.63 4535.63 4543.54 Zero-point correction= 0.150033 (Hartree/Particle) Thermal correction to Energy= 0.156992 Thermal correction to Enthalpy= 0.157936 Thermal correction to Gibbs Free Energy= 0.119223 Sum of electronic and zero-point Energies= -258.959380 Sum of electronic and thermal Energies= -258.952421 Sum of electronic and thermal Enthalpies= -258.951477 Sum of electronic and thermal Free Energies= -258.990189 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.514 25.197 81.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.272 Rotational 0.889 2.981 26.388 Vibrational 96.736 19.236 15.817 Vibration 1 0.595 1.977 4.803 Vibration 2 0.626 1.877 2.417 Vibration 3 0.639 1.835 2.102 Vibration 4 0.670 1.740 1.641 Vibration 5 0.675 1.724 1.581 Vibration 6 0.792 1.404 0.857 Vibration 7 0.942 1.064 0.476 Q Log10(Q) Ln(Q) Total Bot 0.144926D-54 -54.838854 -126.271129 Total V=0 0.148307D+15 14.171162 32.630307 Vib (Bot) 0.353782D-67 -67.451265 -155.312277 Vib (Bot) 1 0.410349D+01 0.613153 1.411837 Vib (Bot) 2 0.117305D+01 0.069316 0.159607 Vib (Bot) 3 0.979239D+00 -0.009111 -0.020980 Vib (Bot) 4 0.737098D+00 -0.132475 -0.305034 Vib (Bot) 5 0.708682D+00 -0.149549 -0.344349 Vib (Bot) 6 0.404500D+00 -0.393082 -0.905104 Vib (Bot) 7 0.259297D+00 -0.586203 -1.349782 Vib (V=0) 0.362036D+02 1.558752 3.589159 Vib (V=0) 1 0.463384D+01 0.665941 1.533385 Vib (V=0) 2 0.177516D+01 0.249239 0.573893 Vib (V=0) 3 0.159950D+01 0.203985 0.469693 Vib (V=0) 4 0.139068D+01 0.143228 0.329794 Vib (V=0) 5 0.136731D+01 0.135868 0.312847 Vib (V=0) 6 0.114313D+01 0.058097 0.133773 Vib (V=0) 7 0.106324D+01 0.026630 0.061317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313969D+08 7.496887 17.262219 Rotational 0.130474D+06 5.115524 11.778929 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004950 -0.000018258 0.000005189 2 8 -0.000005748 0.000023949 -0.000003199 3 6 0.000000475 -0.000003486 -0.000001913 4 6 -0.000005403 0.000003310 0.000000593 5 6 0.000002478 0.000000292 0.000001877 6 1 0.000001734 0.000002438 0.000000458 7 1 0.000001557 0.000000366 0.000001269 8 1 -0.000000963 0.000000191 -0.000002134 9 1 -0.000000624 0.000000212 -0.000001456 10 1 -0.000001582 0.000000014 -0.000000658 11 1 -0.000001436 0.000002105 -0.000001468 12 1 0.000001313 0.000001077 -0.000000101 13 1 0.000000505 0.000001817 -0.000000595 14 5 0.000004638 -0.000010005 -0.000000483 15 1 -0.000002190 -0.000001806 0.000001235 16 1 0.000000837 -0.000002403 0.000000880 17 1 -0.000000540 0.000000188 0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023949 RMS 0.000004945 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 --- 0.00020 0.00125 0.00319 0.00654 0.00717 Eigenvalues --- 0.02109 0.02640 0.03474 0.03985 0.04349 Eigenvalues --- 0.04584 0.04741 0.05415 0.05915 0.06167 Eigenvalues --- 0.07116 0.07499 0.07684 0.08044 0.08799 Eigenvalues --- 0.10119 0.11840 0.13652 0.13926 0.15900 Eigenvalues --- 0.17374 0.18609 0.21180 0.22909 0.25743 Eigenvalues --- 0.29409 0.34473 0.45248 0.50279 0.52085 Eigenvalues --- 0.55493 0.57010 0.66162 0.73865 0.79822 Eigenvalues --- 0.80761 0.82474 0.85519 0.90814 0.96236 Angle between quadratic step and forces= 76.55 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000013 -0.000011 -0.000001 -0.000003 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.06835 0.00000 0.00000 -0.00007 -0.00007 0.06828 Y1 -2.26267 -0.00002 0.00000 0.00003 0.00005 -2.26262 Z1 -0.27507 0.00001 0.00000 0.00004 0.00003 -0.27504 X2 -1.37659 -0.00001 0.00000 0.00000 0.00001 -1.37658 Y2 0.07506 0.00002 0.00000 0.00016 0.00017 0.07523 Z2 -0.60906 0.00000 0.00000 -0.00014 -0.00015 -0.60921 X3 0.12050 0.00000 0.00000 0.00004 0.00004 0.12054 Y3 2.23199 0.00000 0.00000 0.00006 0.00007 2.23206 Z3 0.20487 0.00000 0.00000 0.00000 -0.00001 0.20486 X4 2.82492 -0.00001 0.00000 0.00000 0.00001 2.82493 Y4 1.38190 0.00000 0.00000 -0.00001 0.00000 1.38190 Z4 -0.27023 0.00000 0.00000 0.00003 0.00003 -0.27020 X5 2.72821 0.00000 0.00000 -0.00004 -0.00004 2.72817 Y5 -1.41973 0.00000 0.00000 -0.00003 -0.00002 -1.41975 Z5 0.51338 0.00000 0.00000 0.00000 0.00000 0.51338 X6 -0.89845 0.00000 0.00000 -0.00016 -0.00017 -0.89862 Y6 -3.40010 0.00000 0.00000 0.00024 0.00025 -3.39984 Z6 1.14766 0.00000 0.00000 0.00013 0.00011 1.14778 X7 0.01317 0.00000 0.00000 -0.00014 -0.00014 0.01303 Y7 -3.23806 0.00000 0.00000 -0.00005 -0.00004 -3.23810 Z7 -2.09311 0.00000 0.00000 0.00010 0.00009 -2.09302 X8 -0.51392 0.00000 0.00000 0.00014 0.00015 -0.51377 Y8 3.84456 0.00000 0.00000 0.00013 0.00014 3.84471 Z8 -0.90906 0.00000 0.00000 0.00003 0.00002 -0.90904 X9 -0.26756 0.00000 0.00000 0.00000 -0.00001 -0.26757 Y9 2.57929 0.00000 0.00000 -0.00001 0.00001 2.57930 Z9 2.20938 0.00000 0.00000 0.00000 -0.00001 2.20937 X10 3.29479 0.00000 0.00000 0.00000 0.00001 3.29480 Y10 1.57196 0.00000 0.00000 -0.00003 -0.00002 1.57194 Z10 -2.27600 0.00000 0.00000 0.00003 0.00003 -2.27598 X11 4.19336 0.00000 0.00000 0.00003 0.00003 4.19339 Y11 2.47609 0.00000 0.00000 -0.00003 -0.00003 2.47607 Z11 0.82272 0.00000 0.00000 0.00002 0.00002 0.82274 X12 4.19876 0.00000 0.00000 -0.00007 -0.00008 4.19868 Y12 -2.55742 0.00000 0.00000 -0.00003 -0.00002 -2.55745 Z12 -0.38459 0.00000 0.00000 -0.00006 -0.00006 -0.38465 X13 2.95569 0.00000 0.00000 0.00001 0.00000 2.95569 Y13 -1.59290 0.00000 0.00000 -0.00007 -0.00006 -1.59296 Z13 2.56148 0.00000 0.00000 -0.00001 -0.00001 2.56146 X14 -4.35795 0.00000 0.00000 0.00008 0.00008 -4.35788 Y14 0.01850 -0.00001 0.00000 -0.00011 -0.00009 0.01841 Z14 0.29351 0.00000 0.00000 -0.00003 -0.00005 0.29346 X15 -5.13680 0.00000 0.00000 -0.00021 -0.00020 -5.13700 Y15 2.05618 0.00000 0.00000 -0.00018 -0.00016 2.05603 Z15 -0.36697 0.00000 0.00000 0.00009 0.00006 -0.36691 X16 -5.21313 0.00000 0.00000 0.00020 0.00020 -5.21293 Y16 -1.75655 0.00000 0.00000 -0.00018 -0.00016 -1.75671 Z16 -0.85125 0.00000 0.00000 -0.00001 -0.00003 -0.85128 X17 -4.24180 0.00000 0.00000 0.00018 0.00017 -4.24163 Y17 -0.27404 0.00000 0.00000 -0.00012 -0.00010 -0.27415 Z17 2.56490 0.00000 0.00000 -0.00003 -0.00005 2.56485 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.588702D-09 Optimization completed. -- Stationary point found. 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