Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5068. 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 08-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\CR_gauge_part3.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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; -------------- CR_gauge_part3 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.35062 -0.94854 0.146 H -3.09441 -1.46445 -0.45561 H -2.16179 -1.35393 1.13817 C -1.7062 0.12938 -0.30331 H -1.92852 0.49749 -1.30741 C -0.66771 0.90746 0.45885 H -1.01246 1.94556 0.57668 H -0.55482 0.49189 1.46771 C 0.71432 0.94323 -0.24218 H 0.57506 1.33999 -1.26007 H 1.36613 1.65243 0.28297 C 1.3844 -0.40169 -0.31453 H 0.81473 -1.19084 -0.80611 C 2.58924 -0.6824 0.1836 H 3.02507 -1.67505 0.10515 H 3.19048 0.07222 0.68791 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 -2.350616 -0.948540 0.146001 2 1 0 -3.094413 -1.464451 -0.455614 3 1 0 -2.161787 -1.353931 1.138167 4 6 0 -1.706204 0.129384 -0.303310 5 1 0 -1.928515 0.497492 -1.307412 6 6 0 -0.667710 0.907461 0.458850 7 1 0 -1.012462 1.945556 0.576681 8 1 0 -0.554821 0.491891 1.467709 9 6 0 0.714317 0.943230 -0.242180 10 1 0 0.575064 1.339986 -1.260067 11 1 0 1.366130 1.652429 0.282970 12 6 0 1.384400 -0.401687 -0.314528 13 1 0 0.814728 -1.190838 -0.806112 14 6 0 2.589236 -0.682400 0.183603 15 1 0 3.025067 -1.675049 0.105148 16 1 0 3.190475 0.072223 0.687909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086895 0.000000 3 H 1.088297 1.849904 0.000000 4 C 1.333816 2.119111 2.117931 0.000000 5 H 2.093224 2.436001 3.076205 1.092313 0.000000 6 C 2.524834 3.514414 2.794214 1.504913 2.208480 7 H 3.217442 4.126537 3.538761 2.134044 2.546733 8 H 2.654549 3.738446 2.469412 2.143269 3.096508 9 C 3.622609 4.510976 3.931193 2.554409 2.884088 10 H 3.971647 4.687971 4.527589 2.754111 2.641958 11 H 4.538502 5.491530 4.713360 3.478884 3.836389 12 C 3.802826 4.605339 3.948739 3.135921 3.573479 13 H 3.314308 3.934349 3.558998 2.889792 3.259930 14 C 4.947160 5.772701 4.892277 4.398510 4.901566 15 H 5.424708 6.148728 5.298463 5.080133 5.590460 16 H 5.660328 6.570300 5.557280 4.996324 5.510556 6 7 8 9 10 6 C 0.000000 7 H 1.100172 0.000000 8 H 1.096922 1.765363 0.000000 9 C 1.550072 2.157998 2.176727 0.000000 10 H 2.164773 2.502118 3.071915 1.101317 0.000000 11 H 2.173112 2.414516 2.537816 1.097090 1.761922 12 C 2.554044 3.471131 2.781264 1.504343 2.140676 13 H 2.863671 3.884290 3.142850 2.209603 2.582359 14 C 3.634710 4.475812 3.593465 2.517794 3.198611 15 H 4.520074 5.443599 4.400887 3.509357 4.117859 16 H 3.954198 4.602872 3.848565 2.784794 3.498887 11 12 13 14 15 11 H 0.000000 12 C 2.139330 0.000000 13 H 3.094238 1.090385 0.000000 14 C 2.637667 1.333628 2.094498 0.000000 15 H 3.722339 2.118812 2.439355 1.086948 0.000000 16 H 2.447297 2.119287 3.077596 1.088700 1.849305 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 -2.350616 -0.948540 0.146001 2 1 0 -3.094413 -1.464451 -0.455614 3 1 0 -2.161787 -1.353931 1.138167 4 6 0 -1.706204 0.129384 -0.303310 5 1 0 -1.928515 0.497492 -1.307412 6 6 0 -0.667710 0.907461 0.458850 7 1 0 -1.012462 1.945556 0.576681 8 1 0 -0.554821 0.491891 1.467709 9 6 0 0.714317 0.943230 -0.242180 10 1 0 0.575064 1.339986 -1.260067 11 1 0 1.366130 1.652429 0.282970 12 6 0 1.384400 -0.401687 -0.314528 13 1 0 0.814728 -1.190838 -0.806112 14 6 0 2.589236 -0.682400 0.183603 15 1 0 3.025067 -1.675049 0.105148 16 1 0 3.190475 0.072223 0.687909 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1234829 1.8530147 1.6084349 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6559006245 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611326049 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.99D+01 4.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.49D+00 5.48D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.21D-02 2.84D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.08D-05 9.22D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.13D-08 1.87D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.85D-12 3.62D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.82D-15 7.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 259 with 51 vectors. Isotropic polarizability for W= 0.000000 62.29 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) (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 -- -10.18780 -10.18757 -10.18745 -10.18299 -10.17672 Alpha occ. eigenvalues -- -10.17336 -0.80868 -0.76470 -0.70976 -0.62991 Alpha occ. eigenvalues -- -0.55953 -0.54251 -0.47013 -0.45613 -0.42931 Alpha occ. eigenvalues -- -0.42697 -0.39002 -0.36726 -0.36037 -0.33545 Alpha occ. eigenvalues -- -0.32805 -0.25783 -0.24531 Alpha virt. eigenvalues -- 0.01896 0.02874 0.11464 0.12527 0.13011 Alpha virt. eigenvalues -- 0.13417 0.15062 0.17373 0.18031 0.18913 Alpha virt. eigenvalues -- 0.19368 0.20132 0.23663 0.29427 0.31095 Alpha virt. eigenvalues -- 0.37081 0.37669 0.49247 0.49561 0.52621 Alpha virt. eigenvalues -- 0.53931 0.55691 0.57964 0.61599 0.62886 Alpha virt. eigenvalues -- 0.63968 0.66345 0.67698 0.68847 0.70129 Alpha virt. eigenvalues -- 0.72174 0.76126 0.83443 0.84663 0.85764 Alpha virt. eigenvalues -- 0.86520 0.88733 0.89636 0.92169 0.92668 Alpha virt. eigenvalues -- 0.93622 0.96698 0.97775 1.00067 1.07855 Alpha virt. eigenvalues -- 1.13996 1.15137 1.23595 1.27712 1.38496 Alpha virt. eigenvalues -- 1.42064 1.47722 1.51541 1.57223 1.63060 Alpha virt. eigenvalues -- 1.68438 1.70977 1.80616 1.84157 1.87285 Alpha virt. eigenvalues -- 1.89302 1.94702 1.98370 1.98757 2.05204 Alpha virt. eigenvalues -- 2.09397 2.17586 2.19320 2.23498 2.24568 Alpha virt. eigenvalues -- 2.33389 2.36186 2.43014 2.48742 2.50199 Alpha virt. eigenvalues -- 2.57080 2.61742 2.77959 2.79512 2.87504 Alpha virt. eigenvalues -- 2.89356 4.10898 4.13174 4.18470 4.33295 Alpha virt. eigenvalues -- 4.42167 4.50182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007711 0.364637 0.369249 0.684230 -0.047381 -0.035071 2 H 0.364637 0.568975 -0.043583 -0.024807 -0.008280 0.005030 3 H 0.369249 -0.043583 0.570679 -0.034777 0.006122 -0.012312 4 C 0.684230 -0.024807 -0.034777 4.767162 0.366349 0.402608 5 H -0.047381 -0.008280 0.006122 0.366349 0.612375 -0.058262 6 C -0.035071 0.005030 -0.012312 0.402608 -0.058262 5.052119 7 H 0.000920 -0.000211 0.000150 -0.034346 -0.002032 0.359646 8 H -0.006387 0.000059 0.006844 -0.039240 0.005397 0.365736 9 C -0.001434 -0.000124 0.000224 -0.046757 -0.001366 0.344350 10 H 0.000216 0.000004 0.000021 -0.005516 0.004472 -0.045863 11 H -0.000092 0.000003 -0.000008 0.004301 -0.000070 -0.029079 12 C 0.000555 -0.000029 0.000019 -0.003545 -0.000443 -0.046125 13 H 0.002267 0.000035 0.000054 0.008132 0.000133 -0.003539 14 C 0.000120 0.000001 -0.000009 0.000201 -0.000007 -0.000931 15 H 0.000002 0.000000 0.000000 0.000003 0.000000 -0.000119 16 H -0.000001 0.000000 0.000000 0.000008 0.000000 0.000134 7 8 9 10 11 12 1 C 0.000920 -0.006387 -0.001434 0.000216 -0.000092 0.000555 2 H -0.000211 0.000059 -0.000124 0.000004 0.000003 -0.000029 3 H 0.000150 0.006844 0.000224 0.000021 -0.000008 0.000019 4 C -0.034346 -0.039240 -0.046757 -0.005516 0.004301 -0.003545 5 H -0.002032 0.005397 -0.001366 0.004472 -0.000070 -0.000443 6 C 0.359646 0.365736 0.344350 -0.045863 -0.029079 -0.046125 7 H 0.604182 -0.033728 -0.037632 -0.002238 -0.003729 0.005395 8 H -0.033728 0.589697 -0.036365 0.005777 -0.002248 -0.002266 9 C -0.037632 -0.036365 5.066814 0.365029 0.363201 0.396002 10 H -0.002238 0.005777 0.365029 0.606782 -0.034615 -0.036291 11 H -0.003729 -0.002248 0.363201 -0.034615 0.596513 -0.039737 12 C 0.005395 -0.002266 0.396002 -0.036291 -0.039737 4.771173 13 H 0.000064 0.000036 -0.058151 -0.001077 0.005396 0.366775 14 C -0.000036 0.001488 -0.034877 0.000172 -0.006146 0.685329 15 H 0.000003 -0.000045 0.005046 -0.000217 0.000048 -0.026026 16 H -0.000015 0.000048 -0.012371 0.000194 0.007214 -0.034918 13 14 15 16 1 C 0.002267 0.000120 0.000002 -0.000001 2 H 0.000035 0.000001 0.000000 0.000000 3 H 0.000054 -0.000009 0.000000 0.000000 4 C 0.008132 0.000201 0.000003 0.000008 5 H 0.000133 -0.000007 0.000000 0.000000 6 C -0.003539 -0.000931 -0.000119 0.000134 7 H 0.000064 -0.000036 0.000003 -0.000015 8 H 0.000036 0.001488 -0.000045 0.000048 9 C -0.058151 -0.034877 0.005046 -0.012371 10 H -0.001077 0.000172 -0.000217 0.000194 11 H 0.005396 -0.006146 0.000048 0.007214 12 C 0.366775 0.685329 -0.026026 -0.034918 13 H 0.593650 -0.045439 -0.007780 0.005909 14 C -0.045439 5.009317 0.366544 0.367736 15 H -0.007780 0.366544 0.569417 -0.044165 16 H 0.005909 0.367736 -0.044165 0.577875 Mulliken charges: 1 1 C -0.339540 2 H 0.138289 3 H 0.137327 4 C -0.044006 5 H 0.122993 6 C -0.298321 7 H 0.143607 8 H 0.145196 9 C -0.311586 10 H 0.143150 11 H 0.139047 12 C -0.035868 13 H 0.133533 14 C -0.343462 15 H 0.137290 16 H 0.132351 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063924 4 C 0.078988 6 C -0.009518 9 C -0.029390 12 C 0.097665 14 C -0.073822 APT charges: 1 1 C -0.099562 2 H 0.018811 3 H 0.019574 4 C 0.059701 5 H -0.012114 6 C 0.113063 7 H -0.066351 8 H -0.036748 9 C 0.129784 10 H -0.050496 11 H -0.055181 12 C 0.030867 13 H 0.008804 14 C -0.088686 15 H 0.015556 16 H 0.012978 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061177 4 C 0.047587 6 C 0.009964 9 C 0.024107 12 C 0.039671 14 C -0.060152 Electronic spatial extent (au): = 790.8789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1518 Y= 0.3581 Z= -0.0768 Tot= 0.3965 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1515 YY= -36.8658 ZZ= -38.0950 XY= 0.6872 XZ= 1.5903 YZ= -0.0481 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1141 YY= 1.1717 ZZ= -0.0576 XY= 0.6872 XZ= 1.5903 YZ= -0.0481 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9806 YYY= 0.1365 ZZZ= -0.1792 XYY= 0.4634 XXY= -4.3233 XXZ= 0.8387 XZZ= -3.5162 YZZ= 0.6916 YYZ= -0.0959 XYZ= 1.6109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -788.3586 YYYY= -211.6804 ZZZZ= -92.0363 XXXY= 9.8047 XXXZ= 24.2856 YYYX= -3.9597 YYYZ= 1.4269 ZZZX= 1.1264 ZZZY= -2.1189 XXYY= -153.9076 XXZZ= -148.3626 YYZZ= -51.0200 XXYZ= 1.7770 YYXZ= -0.5311 ZZXY= 3.1342 N-N= 2.156559006245D+02 E-N=-9.733131360217D+02 KE= 2.322206103353D+02 Exact polarizability: 76.210 4.977 62.685 7.834 -2.910 47.982 Approx polarizability: 98.139 8.453 90.828 12.862 -8.105 70.363 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 --- -0.0007 -0.0006 -0.0004 2.2526 3.6054 6.3483 Low frequencies --- 73.5395 100.9848 123.9110 Diagonal vibrational polarizability: 3.1777992 1.4063852 2.2377370 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 -- 73.5393 100.9846 123.9110 Red. masses -- 2.8852 2.0800 2.1249 Frc consts -- 0.0092 0.0125 0.0192 IR Inten -- 0.0138 0.0827 0.1455 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.11 0.02 0.14 -0.06 -0.09 -0.05 0.02 -0.03 2 1 0.24 -0.17 0.06 0.12 -0.03 -0.09 -0.18 0.18 -0.01 3 1 0.40 -0.16 -0.03 0.33 -0.23 -0.20 0.10 -0.20 -0.15 4 6 0.02 0.02 0.04 -0.07 0.12 0.03 -0.09 0.08 0.07 5 1 -0.13 0.07 0.09 -0.25 0.29 0.14 -0.25 0.30 0.19 6 6 0.01 0.09 -0.02 -0.02 0.07 0.02 0.07 -0.10 0.04 7 1 -0.01 0.08 -0.04 0.05 0.09 0.01 0.14 -0.10 0.25 8 1 0.05 0.12 -0.01 -0.02 0.07 0.02 0.20 -0.26 -0.04 9 6 0.00 0.08 -0.04 -0.03 -0.05 -0.02 -0.02 -0.06 -0.14 10 1 0.01 0.14 -0.02 -0.05 -0.19 -0.08 -0.16 -0.14 -0.15 11 1 0.03 0.02 0.00 0.00 0.00 -0.15 -0.01 0.03 -0.26 12 6 -0.07 0.05 -0.12 -0.07 -0.08 0.14 0.08 -0.01 -0.09 13 1 -0.03 0.16 -0.34 -0.18 -0.18 0.44 0.21 -0.04 -0.19 14 6 -0.20 -0.12 0.11 0.04 0.02 -0.06 0.01 0.07 0.13 15 1 -0.27 -0.15 0.06 0.01 -0.01 0.06 0.09 0.10 0.22 16 1 -0.25 -0.24 0.34 0.16 0.12 -0.36 -0.14 0.12 0.24 4 5 6 A A A Frequencies -- 261.1560 343.6461 402.0666 Red. masses -- 2.0304 1.9760 1.9842 Frc consts -- 0.0816 0.1375 0.1890 IR Inten -- 0.2218 2.6560 0.5010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.06 0.05 0.03 -0.03 0.10 0.09 0.07 2 1 0.11 0.04 -0.22 0.25 -0.09 -0.17 -0.02 -0.04 0.32 3 1 -0.29 0.04 0.01 -0.17 0.14 0.06 0.33 0.26 0.09 4 6 0.17 -0.06 0.03 0.06 0.04 0.03 0.02 0.04 -0.15 5 1 0.41 -0.13 -0.05 0.29 -0.09 -0.07 -0.05 0.05 -0.12 6 6 0.09 -0.03 0.11 -0.04 0.09 0.08 0.03 -0.13 -0.03 7 1 0.00 -0.08 0.23 0.06 0.14 -0.12 0.04 -0.16 0.29 8 1 0.22 -0.13 0.05 -0.13 0.22 0.14 0.01 -0.43 -0.15 9 6 -0.03 0.05 -0.10 -0.06 -0.15 0.04 0.01 -0.02 0.05 10 1 -0.23 -0.09 -0.13 -0.09 -0.12 0.05 0.11 0.15 0.10 11 1 0.04 0.14 -0.30 0.04 -0.21 -0.02 0.03 -0.16 0.21 12 6 -0.10 0.02 0.03 -0.03 -0.13 -0.09 -0.09 -0.05 -0.01 13 1 -0.23 -0.03 0.26 0.16 -0.13 -0.30 -0.12 -0.09 0.08 14 6 -0.10 0.02 0.00 -0.01 0.10 0.00 -0.07 0.09 0.00 15 1 -0.20 -0.04 0.20 0.30 0.24 -0.09 0.04 0.13 0.14 16 1 0.01 0.08 -0.22 -0.31 0.21 0.18 -0.16 0.23 -0.12 7 8 9 A A A Frequencies -- 464.0769 617.5383 689.2148 Red. masses -- 1.7928 1.4248 1.5176 Frc consts -- 0.2275 0.3201 0.4247 IR Inten -- 0.4092 4.6959 11.5199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.02 0.00 -0.03 0.00 0.02 0.04 0.00 2 1 -0.21 0.20 -0.08 0.35 -0.34 -0.17 -0.25 0.23 0.17 3 1 -0.07 -0.32 -0.13 -0.24 0.18 0.13 0.23 -0.07 -0.09 4 6 0.02 -0.06 0.08 -0.11 0.06 0.03 0.09 -0.03 -0.04 5 1 -0.15 0.05 0.16 0.13 -0.17 -0.10 -0.05 0.17 0.07 6 6 0.09 0.03 -0.06 -0.04 0.02 0.02 -0.06 -0.01 0.06 7 1 0.03 0.03 -0.24 0.10 0.05 0.16 -0.10 0.01 -0.29 8 1 0.11 0.21 0.01 0.01 -0.10 -0.03 -0.25 0.24 0.18 9 6 0.12 0.02 0.03 0.03 0.01 -0.03 -0.06 -0.03 0.04 10 1 0.32 0.27 0.10 0.09 0.25 0.06 -0.26 0.07 0.10 11 1 0.16 -0.21 0.29 0.01 -0.12 0.18 -0.05 -0.01 0.00 12 6 -0.07 -0.05 -0.04 0.06 -0.01 -0.10 0.07 0.02 -0.12 13 1 -0.15 -0.07 0.08 -0.06 -0.10 0.19 -0.03 -0.09 0.17 14 6 -0.07 0.08 0.00 0.02 -0.02 0.03 0.01 -0.02 0.02 15 1 0.05 0.12 0.21 -0.14 -0.12 0.43 -0.19 -0.14 0.44 16 1 -0.17 0.26 -0.15 0.14 0.08 -0.26 0.15 0.06 -0.25 10 11 12 A A A Frequencies -- 841.4395 851.0450 938.7952 Red. masses -- 2.0062 1.9412 1.3434 Frc consts -- 0.8369 0.8284 0.6976 IR Inten -- 2.5646 1.3223 40.1192 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.02 0.02 0.02 0.02 0.01 -0.01 0.00 2 1 0.17 0.21 -0.24 -0.13 0.28 -0.03 -0.03 0.07 -0.01 3 1 -0.16 -0.10 -0.01 -0.03 -0.18 -0.05 -0.06 0.00 0.02 4 6 0.06 0.05 0.10 0.09 -0.04 0.01 0.00 0.00 0.00 5 1 0.09 0.00 0.08 -0.07 -0.02 0.05 -0.02 -0.02 0.00 6 6 0.02 -0.10 -0.13 -0.11 0.11 0.00 0.00 0.00 -0.01 7 1 0.13 -0.05 -0.22 -0.34 -0.02 0.45 0.00 0.00 0.03 8 1 0.12 0.02 -0.09 0.18 -0.25 -0.18 -0.01 -0.03 -0.02 9 6 -0.15 -0.09 -0.03 -0.09 0.10 -0.09 0.00 0.00 0.01 10 1 0.15 0.22 0.05 0.21 0.33 -0.03 0.01 -0.04 -0.01 11 1 -0.35 -0.23 0.40 -0.06 -0.13 0.20 0.00 0.01 -0.01 12 6 0.00 0.07 0.03 0.01 -0.12 0.00 -0.02 -0.01 0.04 13 1 0.14 -0.05 0.06 0.13 -0.19 -0.02 0.00 0.01 -0.02 14 6 -0.01 0.04 0.01 0.07 -0.06 0.02 0.07 0.04 -0.15 15 1 -0.28 -0.07 -0.16 0.24 0.01 0.04 -0.29 -0.18 0.61 16 1 0.24 -0.18 0.03 -0.01 0.02 0.02 -0.29 -0.17 0.59 13 14 15 A A A Frequencies -- 940.2969 956.2305 977.1278 Red. masses -- 1.3474 1.4707 1.4543 Frc consts -- 0.7019 0.7923 0.8181 IR Inten -- 34.6535 2.3992 3.0059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.07 0.08 0.03 0.04 -0.01 0.00 -0.06 2 1 0.52 -0.38 -0.29 0.13 0.30 -0.26 -0.01 -0.27 0.18 3 1 0.46 -0.41 -0.25 -0.31 -0.13 0.04 0.14 0.35 0.06 4 6 0.04 -0.03 -0.01 0.00 0.04 0.05 -0.01 0.02 0.04 5 1 -0.02 0.02 0.02 -0.09 -0.10 0.02 0.22 0.28 0.08 6 6 -0.01 -0.01 -0.01 -0.04 -0.08 -0.09 0.02 -0.10 0.02 7 1 -0.04 -0.02 -0.03 -0.07 -0.09 -0.10 -0.11 -0.10 -0.34 8 1 -0.02 0.00 0.00 -0.20 -0.10 -0.08 0.15 0.29 0.17 9 6 0.00 0.02 0.00 0.02 0.05 0.06 -0.04 0.10 -0.07 10 1 -0.01 -0.01 0.00 -0.14 -0.19 -0.01 0.03 0.26 -0.01 11 1 -0.02 0.04 -0.01 -0.13 0.32 -0.11 -0.19 0.07 0.16 12 6 0.00 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.05 0.04 13 1 -0.02 0.01 -0.01 -0.22 0.17 -0.05 -0.07 0.01 0.01 14 6 0.01 -0.01 -0.01 0.00 -0.07 -0.01 0.04 -0.06 -0.02 15 1 0.04 0.00 0.08 0.36 0.07 0.18 0.30 0.05 0.06 16 1 -0.06 0.02 0.02 -0.27 0.23 -0.14 -0.21 0.07 0.10 16 17 18 A A A Frequencies -- 1031.2849 1040.0248 1043.0594 Red. masses -- 1.7420 1.0830 1.3853 Frc consts -- 1.0916 0.6902 0.8880 IR Inten -- 3.5161 8.5673 12.9081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 2 1 -0.22 0.03 0.16 0.02 -0.07 0.02 -0.19 0.23 0.08 3 1 0.25 -0.19 -0.13 -0.03 0.09 0.03 0.31 -0.25 -0.16 4 6 -0.06 0.02 -0.01 0.01 -0.01 0.00 -0.05 0.06 0.06 5 1 0.32 -0.39 -0.25 -0.06 0.11 0.06 0.59 -0.37 -0.24 6 6 0.15 0.08 -0.05 0.00 0.01 0.00 -0.09 -0.06 0.03 7 1 0.35 0.12 0.12 -0.02 0.00 0.01 -0.14 -0.06 -0.06 8 1 0.22 0.00 -0.09 0.08 0.00 -0.01 -0.18 0.03 0.07 9 6 -0.14 0.01 0.08 0.00 -0.01 0.01 0.08 0.00 -0.06 10 1 -0.20 0.02 0.09 0.06 -0.09 -0.04 0.15 0.01 -0.07 11 1 -0.24 0.12 0.06 -0.07 0.02 0.04 0.10 -0.05 -0.01 12 6 0.01 0.00 -0.01 -0.03 -0.01 0.07 -0.02 0.00 0.03 13 1 -0.04 0.05 -0.04 0.30 0.22 -0.68 0.07 0.04 -0.13 14 6 0.02 -0.05 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 15 1 0.18 0.00 0.16 -0.12 -0.08 0.31 -0.08 -0.01 -0.02 16 1 -0.09 0.10 -0.09 0.16 0.14 -0.42 0.05 -0.01 -0.04 19 20 21 A A A Frequencies -- 1112.3316 1164.3157 1249.1647 Red. masses -- 1.5208 1.8497 1.3963 Frc consts -- 1.1087 1.4774 1.2837 IR Inten -- 3.1875 3.7864 1.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.02 0.00 0.04 0.04 0.02 0.05 2 1 0.09 0.13 -0.15 0.00 0.15 -0.07 0.10 0.19 -0.16 3 1 -0.18 -0.15 0.01 -0.11 -0.17 -0.01 -0.13 -0.15 0.00 4 6 -0.05 0.01 -0.06 0.00 -0.03 -0.10 -0.09 0.00 -0.11 5 1 -0.21 -0.18 -0.10 -0.23 -0.10 -0.07 -0.07 -0.07 -0.14 6 6 0.08 -0.05 0.03 -0.02 0.00 0.12 0.04 -0.02 0.08 7 1 0.10 -0.01 -0.19 0.49 0.18 -0.03 -0.38 -0.14 -0.09 8 1 -0.26 0.08 0.12 -0.15 0.07 0.16 0.57 0.33 0.16 9 6 -0.01 0.11 -0.02 0.00 -0.08 -0.14 -0.04 0.01 0.03 10 1 -0.44 0.39 0.15 0.11 0.25 -0.02 0.34 -0.25 -0.12 11 1 0.21 -0.04 -0.09 -0.09 -0.23 0.20 -0.01 0.00 0.01 12 6 -0.05 -0.10 0.04 0.00 0.11 0.07 0.01 0.00 -0.03 13 1 0.28 -0.22 -0.15 -0.17 0.30 -0.02 0.00 -0.03 0.03 14 6 0.02 0.03 0.01 0.01 -0.07 -0.02 -0.01 0.00 0.00 15 1 -0.08 -0.02 -0.08 0.28 0.05 0.08 -0.04 -0.01 0.02 16 1 0.19 -0.11 0.03 -0.25 0.15 -0.03 0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 1279.0868 1332.5288 1336.7875 Red. masses -- 1.3000 1.2266 1.2318 Frc consts -- 1.2531 1.2832 1.2970 IR Inten -- 0.4910 1.4816 1.1726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.04 0.05 0.00 -0.05 0.07 2 1 -0.03 0.03 0.01 -0.01 -0.01 0.02 0.00 0.01 0.00 3 1 -0.02 -0.06 -0.01 -0.15 -0.19 0.02 -0.19 -0.25 0.03 4 6 0.02 -0.01 -0.03 0.00 0.01 -0.04 -0.01 0.02 -0.06 5 1 -0.01 0.04 0.00 0.33 0.41 0.03 0.43 0.51 0.02 6 6 -0.05 -0.01 0.04 -0.02 -0.01 -0.02 -0.02 0.01 -0.03 7 1 0.46 0.16 0.02 0.22 0.07 -0.01 0.04 0.03 0.00 8 1 0.00 0.05 0.07 -0.04 -0.03 -0.02 0.13 -0.02 -0.06 9 6 0.05 0.05 -0.01 -0.01 0.04 0.02 0.00 -0.02 0.00 10 1 0.19 -0.13 -0.10 0.12 -0.06 -0.03 -0.17 0.10 0.06 11 1 -0.57 0.48 0.18 0.11 0.01 -0.08 0.11 -0.08 -0.05 12 6 0.00 -0.10 -0.04 0.03 0.05 0.02 -0.03 -0.03 -0.02 13 1 -0.05 -0.09 -0.02 0.53 -0.39 0.15 -0.40 0.30 -0.13 14 6 -0.01 0.06 0.01 -0.06 -0.04 -0.04 0.05 0.03 0.03 15 1 -0.19 -0.02 -0.11 0.01 -0.01 0.01 0.04 0.01 0.02 16 1 0.11 -0.08 0.05 -0.25 0.14 -0.09 0.22 -0.13 0.07 25 26 27 A A A Frequencies -- 1361.3667 1378.0425 1472.9000 Red. masses -- 1.3154 1.3638 1.1757 Frc consts -- 1.4363 1.5259 1.5028 IR Inten -- 1.5883 8.5185 1.5421 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.00 -0.01 0.02 -0.01 -0.02 0.02 2 1 0.01 0.14 -0.10 0.00 -0.05 0.04 0.09 0.35 -0.39 3 1 0.14 0.13 -0.01 -0.11 -0.13 0.00 0.32 0.34 0.09 4 6 -0.01 -0.03 0.01 -0.01 0.02 -0.03 -0.05 -0.07 0.00 5 1 -0.04 -0.08 0.00 0.08 0.10 -0.03 0.14 0.16 0.05 6 6 -0.13 -0.02 -0.03 0.06 0.06 0.01 0.03 0.01 -0.02 7 1 0.22 0.09 -0.01 -0.52 -0.14 0.07 0.05 0.00 0.17 8 1 0.71 0.11 -0.07 -0.06 -0.03 -0.01 -0.16 0.09 0.05 9 6 0.08 -0.03 0.02 0.09 -0.09 -0.04 -0.03 0.00 0.00 10 1 -0.48 0.17 0.18 -0.38 0.19 0.14 0.12 0.16 0.04 11 1 0.07 0.02 -0.03 -0.46 0.21 0.23 0.05 0.05 -0.16 12 6 0.00 0.01 0.02 0.04 0.01 0.03 0.05 -0.03 0.02 13 1 0.12 -0.07 0.02 0.09 -0.03 0.04 -0.12 0.12 -0.03 14 6 -0.01 -0.01 -0.01 -0.03 0.00 -0.02 0.02 0.00 0.01 15 1 0.00 0.00 -0.03 -0.15 -0.04 -0.11 -0.32 -0.12 -0.18 16 1 -0.07 0.03 -0.01 -0.21 0.14 -0.04 -0.24 0.23 -0.05 28 29 30 A A A Frequencies -- 1479.3889 1509.4030 1515.0462 Red. masses -- 1.1909 1.1074 1.1160 Frc consts -- 1.5356 1.4865 1.5093 IR Inten -- 1.5776 9.5598 2.1609 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 2 1 -0.06 -0.26 0.29 0.01 0.05 -0.05 -0.02 -0.12 0.13 3 1 -0.23 -0.24 -0.07 0.05 0.04 0.01 -0.11 -0.10 -0.03 4 6 0.04 0.05 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 5 1 -0.11 -0.13 -0.03 0.01 -0.01 0.00 -0.06 -0.04 0.00 6 6 -0.03 -0.02 0.01 0.00 0.03 0.05 -0.01 -0.04 -0.06 7 1 0.06 0.02 -0.16 -0.06 0.05 -0.42 0.01 -0.08 0.51 8 1 0.15 -0.07 -0.04 0.09 -0.40 -0.15 -0.07 0.50 0.19 9 6 -0.04 0.01 0.01 -0.01 -0.06 0.02 0.00 -0.06 0.01 10 1 0.09 0.12 0.03 0.31 0.40 0.14 0.19 0.34 0.13 11 1 0.16 -0.02 -0.17 -0.07 0.34 -0.42 -0.01 0.23 -0.35 12 6 0.07 -0.05 0.02 -0.02 0.01 0.00 -0.01 0.01 0.00 13 1 -0.15 0.15 -0.04 0.05 -0.03 -0.01 0.03 -0.01 -0.01 14 6 0.03 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 15 1 -0.44 -0.16 -0.25 0.12 0.05 0.08 0.10 0.04 0.06 16 1 -0.33 0.33 -0.07 0.09 -0.09 0.01 0.07 -0.07 0.00 31 32 33 A A A Frequencies -- 1731.8297 1732.7061 3011.2440 Red. masses -- 4.4460 4.4688 1.0672 Frc consts -- 7.8566 7.9048 5.7015 IR Inten -- 6.7466 6.2763 26.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.28 -0.11 -0.06 -0.09 0.03 0.00 0.00 0.00 2 1 0.10 -0.12 0.40 -0.03 0.04 -0.13 0.00 0.00 0.00 3 1 -0.33 -0.23 -0.27 0.11 0.07 0.08 0.00 0.00 0.00 4 6 -0.22 -0.32 0.08 0.07 0.10 -0.02 0.00 0.00 0.00 5 1 0.27 0.20 0.21 -0.08 -0.06 -0.06 0.00 0.00 -0.01 6 6 0.04 0.05 0.00 -0.02 -0.01 0.00 0.01 -0.02 0.00 7 1 0.10 0.06 0.04 -0.02 0.00 -0.03 -0.07 0.22 0.02 8 1 -0.12 -0.11 -0.04 0.07 0.02 0.00 0.00 0.00 -0.02 9 6 -0.01 0.02 0.00 -0.05 0.03 -0.01 0.01 0.04 -0.06 10 1 -0.04 0.01 0.00 -0.06 0.09 0.02 0.13 -0.32 0.85 11 1 0.03 -0.05 0.03 0.13 -0.13 -0.01 -0.19 -0.20 -0.17 12 6 0.11 -0.05 0.04 0.35 -0.14 0.13 0.00 0.00 0.00 13 1 -0.06 0.11 0.01 -0.17 0.36 0.02 -0.01 -0.01 0.00 14 6 -0.10 0.03 -0.04 -0.32 0.09 -0.13 0.00 0.00 0.00 15 1 0.06 0.11 0.06 0.21 0.33 0.19 0.00 -0.01 0.00 16 1 0.06 -0.14 -0.01 0.19 -0.44 -0.03 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3022.1952 3072.5514 3081.7202 Red. masses -- 1.0657 1.0942 1.0969 Frc consts -- 5.7349 6.0861 6.1378 IR Inten -- 36.1366 25.9951 25.4017 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.02 0.01 -0.02 0.05 -0.03 0.05 -0.13 6 6 0.02 -0.06 -0.04 0.01 -0.03 0.02 -0.01 0.05 -0.06 7 1 -0.28 0.84 0.08 -0.08 0.23 0.03 0.08 -0.26 -0.04 8 1 0.05 -0.16 0.35 -0.04 0.14 -0.34 0.09 -0.32 0.77 9 6 0.00 -0.01 0.02 -0.04 -0.04 -0.05 -0.02 -0.01 -0.03 10 1 -0.03 0.08 -0.21 0.02 -0.09 0.19 0.02 -0.08 0.20 11 1 -0.02 -0.03 -0.02 0.51 0.56 0.42 0.23 0.25 0.18 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.01 -0.04 -0.05 -0.03 -0.02 -0.02 -0.02 14 6 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 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3130.5993 3149.1583 3156.0599 Red. masses -- 1.0849 1.0619 1.0648 Frc consts -- 6.2649 6.2045 6.2489 IR Inten -- 30.3914 19.8027 5.9081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.05 -0.03 2 1 -0.14 -0.09 -0.11 0.00 0.00 0.00 -0.41 -0.28 -0.34 3 1 0.02 -0.03 0.08 0.00 0.00 0.00 0.14 -0.28 0.70 4 6 -0.02 0.03 -0.07 0.00 0.00 0.00 0.00 -0.01 0.02 5 1 0.20 -0.32 0.88 0.00 0.00 -0.01 -0.04 0.06 -0.17 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.02 -0.05 0.12 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.03 -0.04 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 0.03 0.02 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.01 -0.28 -0.39 -0.24 0.03 0.04 0.03 14 6 0.00 0.00 0.00 0.05 -0.01 0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.22 0.52 0.05 -0.01 0.02 0.00 16 1 0.00 0.00 0.00 -0.33 -0.43 -0.28 -0.02 -0.03 -0.02 40 41 42 A A A Frequencies -- 3157.9451 3231.3182 3234.1707 Red. masses -- 1.0879 1.1152 1.1158 Frc consts -- 6.3922 6.8608 6.8766 IR Inten -- 5.8581 22.2647 21.6887 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 -0.05 -0.01 -0.08 2 1 0.03 0.02 0.03 0.00 0.00 0.00 0.53 0.37 0.42 3 1 -0.01 0.02 -0.05 0.00 0.00 0.00 0.10 -0.24 0.56 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.02 -0.03 0.09 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.03 0.03 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 12 6 -0.04 -0.05 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 13 1 0.43 0.59 0.37 -0.07 -0.10 -0.06 0.00 0.00 0.00 14 6 0.04 0.01 0.02 0.00 0.09 0.03 0.00 0.00 0.00 15 1 -0.09 0.23 0.02 0.32 -0.72 -0.06 0.00 0.00 0.00 16 1 -0.28 -0.36 -0.23 -0.33 -0.41 -0.28 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 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 -- 253.35096 973.948671122.04802 X 0.99995 0.00728 0.00648 Y -0.00727 0.99997 -0.00135 Z -0.00649 0.00130 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34187 0.08893 0.07719 Rotational constants (GHZ): 7.12348 1.85301 1.60843 Zero-point vibrational energy 374415.0 (Joules/Mol) 89.48733 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.81 145.29 178.28 375.74 494.43 (Kelvin) 578.48 667.70 888.50 991.63 1210.64 1224.46 1350.72 1352.88 1375.80 1405.87 1483.79 1496.36 1500.73 1600.40 1675.19 1797.27 1840.32 1917.21 1923.34 1958.70 1982.69 2119.17 2128.51 2171.69 2179.81 2491.71 2492.97 4332.50 4348.26 4420.71 4433.90 4504.23 4530.93 4540.86 4543.57 4649.14 4653.24 Zero-point correction= 0.142607 (Hartree/Particle) Thermal correction to Energy= 0.149849 Thermal correction to Enthalpy= 0.150793 Thermal correction to Gibbs Free Energy= 0.111153 Sum of electronic and zero-point Energies= -234.468719 Sum of electronic and thermal Energies= -234.461477 Sum of electronic and thermal Enthalpies= -234.460533 Sum of electronic and thermal Free Energies= -234.500173 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.032 25.376 83.430 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.118 Vibrational 92.254 19.414 17.183 Vibration 1 0.599 1.966 4.056 Vibration 2 0.604 1.948 3.435 Vibration 3 0.610 1.929 3.038 Vibration 4 0.669 1.744 1.654 Vibration 5 0.722 1.588 1.195 Vibration 6 0.768 1.466 0.955 Vibration 7 0.822 1.330 0.754 Vibration 8 0.977 0.995 0.420 Q Log10(Q) Ln(Q) Total Bot 0.747220D-51 -51.126551 -117.723235 Total V=0 0.293791D+15 14.468039 33.313891 Vib (Bot) 0.135728D-63 -63.867330 -147.059962 Vib (Bot) 1 0.280315D+01 0.447646 1.030742 Vib (Bot) 2 0.203188D+01 0.307898 0.708961 Vib (Bot) 3 0.164771D+01 0.216881 0.499387 Vib (Bot) 4 0.743315D+00 -0.128827 -0.296636 Vib (Bot) 5 0.539088D+00 -0.268340 -0.617876 Vib (Bot) 6 0.442629D+00 -0.353960 -0.815023 Vib (Bot) 7 0.365270D+00 -0.437386 -1.007118 Vib (Bot) 8 0.237427D+00 -0.624469 -1.437894 Vib (V=0) 0.533654D+02 1.727260 3.977163 Vib (V=0) 1 0.334739D+01 0.524706 1.208181 Vib (V=0) 2 0.259249D+01 0.413718 0.952620 Vib (V=0) 3 0.222190D+01 0.346725 0.798364 Vib (V=0) 4 0.139583D+01 0.144833 0.333491 Vib (V=0) 5 0.123527D+01 0.091761 0.211286 Vib (V=0) 6 0.116777D+01 0.067358 0.155098 Vib (V=0) 7 0.111921D+01 0.048912 0.112624 Vib (V=0) 8 0.105351D+01 0.022638 0.052126 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.188357D+06 5.274981 12.146094 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001736 0.000003459 -0.000011467 2 1 -0.000000408 -0.000000157 0.000002242 3 1 0.000000454 0.000000368 0.000002919 4 6 0.000002765 -0.000006893 0.000008887 5 1 -0.000001493 0.000004322 -0.000002229 6 6 0.000000863 -0.000005685 -0.000004472 7 1 0.000000792 0.000002213 0.000000677 8 1 0.000001408 0.000001135 0.000003536 9 6 -0.000000982 -0.000005378 -0.000002250 10 1 -0.000000722 0.000004828 -0.000001692 11 1 -0.000000917 0.000001964 0.000001088 12 6 0.000001909 -0.000000941 0.000008163 13 1 -0.000001946 0.000000222 -0.000000742 14 6 -0.000007042 -0.000002391 -0.000003891 15 1 0.000002659 0.000001264 -0.000000988 16 1 0.000000926 0.000001671 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011467 RMS 0.000003600 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 --- 0.00058 0.00080 0.00134 0.00539 0.00921 Eigenvalues --- 0.01251 0.01504 0.02670 0.03002 0.04654 Eigenvalues --- 0.04722 0.05046 0.05124 0.06209 0.06569 Eigenvalues --- 0.07285 0.08276 0.08582 0.09839 0.10222 Eigenvalues --- 0.12578 0.14218 0.15622 0.16565 0.18282 Eigenvalues --- 0.20015 0.22361 0.23272 0.31842 0.39708 Eigenvalues --- 0.51798 0.57271 0.61945 0.68331 0.74919 Eigenvalues --- 0.77763 0.81950 0.86490 0.95356 0.95917 Eigenvalues --- 1.47863 1.48228 Angle between quadratic step and forces= 83.99 degrees. Linear search not attempted -- first point. TrRot= -0.000005 -0.000007 0.000009 -0.000001 -0.000009 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.44202 0.00000 0.00000 0.00009 0.00008 -4.44194 Y1 -1.79248 0.00000 0.00000 -0.00004 -0.00004 -1.79252 Z1 0.27590 -0.00001 0.00000 -0.00029 -0.00032 0.27558 X2 -5.84759 0.00000 0.00000 0.00000 0.00000 -5.84760 Y2 -2.76741 0.00000 0.00000 0.00011 0.00012 -2.76730 Z2 -0.86099 0.00000 0.00000 -0.00030 -0.00034 -0.86133 X3 -4.08519 0.00000 0.00000 0.00033 0.00030 -4.08489 Y3 -2.55856 0.00000 0.00000 -0.00036 -0.00036 -2.55892 Z3 2.15082 0.00000 0.00000 -0.00046 -0.00049 2.15034 X4 -3.22426 0.00000 0.00000 -0.00012 -0.00012 -3.22438 Y4 0.24450 -0.00001 0.00000 0.00021 0.00021 0.24471 Z4 -0.57317 0.00001 0.00000 0.00002 0.00001 -0.57317 X5 -3.64437 0.00000 0.00000 -0.00038 -0.00036 -3.64473 Y5 0.94012 0.00000 0.00000 0.00064 0.00064 0.94076 Z5 -2.47065 0.00000 0.00000 0.00023 0.00020 -2.47045 X6 -1.26179 0.00000 0.00000 -0.00003 -0.00004 -1.26183 Y6 1.71485 -0.00001 0.00000 0.00003 0.00003 1.71488 Z6 0.86710 0.00000 0.00000 0.00006 0.00006 0.86716 X7 -1.91328 0.00000 0.00000 0.00012 0.00012 -1.91316 Y7 3.67657 0.00000 0.00000 0.00009 0.00009 3.67665 Z7 1.08977 0.00000 0.00000 0.00006 0.00005 1.08982 X8 -1.04846 0.00000 0.00000 -0.00005 -0.00008 -1.04854 Y8 0.92954 0.00000 0.00000 0.00005 0.00004 0.92958 Z8 2.77357 0.00000 0.00000 0.00008 0.00008 2.77365 X9 1.34986 0.00000 0.00000 -0.00006 -0.00005 1.34981 Y9 1.78245 -0.00001 0.00000 -0.00016 -0.00017 1.78227 Z9 -0.45765 0.00000 0.00000 0.00003 0.00005 -0.45761 X10 1.08671 0.00000 0.00000 -0.00006 -0.00004 1.08667 Y10 2.53221 0.00000 0.00000 -0.00037 -0.00038 2.53183 Z10 -2.38118 0.00000 0.00000 -0.00006 -0.00005 -2.38123 X11 2.58161 0.00000 0.00000 -0.00004 -0.00005 2.58157 Y11 3.12264 0.00000 0.00000 -0.00003 -0.00004 3.12260 Z11 0.53474 0.00000 0.00000 -0.00016 -0.00013 0.53461 X12 2.61614 0.00000 0.00000 -0.00012 -0.00012 2.61602 Y12 -0.75908 0.00000 0.00000 -0.00021 -0.00022 -0.75930 Z12 -0.59437 0.00001 0.00000 0.00041 0.00044 -0.59393 X13 1.53961 0.00000 0.00000 -0.00039 -0.00039 1.53923 Y13 -2.25036 0.00000 0.00000 -0.00044 -0.00045 -2.25081 Z13 -1.52333 0.00000 0.00000 0.00109 0.00111 -1.52222 X14 4.89295 -0.00001 0.00000 0.00016 0.00015 4.89310 Y14 -1.28955 0.00000 0.00000 0.00009 0.00007 -1.28947 Z14 0.34696 0.00000 0.00000 -0.00012 -0.00007 0.34689 X15 5.71655 0.00000 0.00000 0.00023 0.00022 5.71677 Y15 -3.16538 0.00000 0.00000 0.00010 0.00008 -3.16530 Z15 0.19870 0.00000 0.00000 0.00013 0.00018 0.19888 X16 6.02912 0.00000 0.00000 0.00040 0.00038 6.02951 Y16 0.13648 0.00000 0.00000 0.00040 0.00038 0.13686 Z16 1.29996 0.00000 0.00000 -0.00085 -0.00079 1.29917 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001114 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-2.668332D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RB3LYP|6-31G(d)|C6H10|YLL113|08-De c-2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||CR_gauge_part3||0,1|C,-2.35061639,-0.94853973,0.14600145|H,-3.094 41329,-1.46445148,-0.45561425|H,-2.1617873,-1.35393092,1.13816689|C,-1 .70620443,0.12938369,-0.30330991|H,-1.92851526,0.49749244,-1.30741187| C,-0.6677102,0.90746113,0.45885039|H,-1.01246214,1.94555615,0.57668113 |H,-0.55482146,0.49189128,1.46770905|C,0.71431676,0.94322992,-0.242180 18|H,0.57506386,1.33998556,-1.26006654|H,1.36612996,1.65242934,0.28297 007|C,1.3844004,-0.40168691,-0.31452755|H,0.81472821,-1.19083762,-0.80 611202|C,2.58923632,-0.6823996,0.18360255|H,3.02506749,-1.67504877,0.1 0514781|H,3.1904752,0.07222298,0.68790921||Version=EM64W-G09RevD.01|St ate=1-A|HF=-234.611326|RMSD=5.446e-009|RMSF=3.600e-006|ZeroPoint=0.142 6071|Thermal=0.1498488|Dipole=-0.0597405,0.1409007,-0.030205|DipoleDer iv=-0.2030027,0.0763055,0.1317257,0.0839093,-0.1547725,-0.0651903,0.10 36353,-0.0609966,0.0590886,0.0102918,-0.0994828,-0.0771322,-0.1120301, 0.0368061,-0.0072446,-0.097986,-0.0276056,0.009336,0.0805273,-0.016613 8,-0.0688856,-0.0338342,0.0552134,0.0433118,-0.0436196,0.0731524,-0.07 70189,0.0089274,0.1589269,0.0853366,0.1797268,0.0723037,-0.0701081,0.2 343076,-0.0366965,0.0978732,0.0586359,-0.0339545,-0.0409958,-0.0393871 ,0.0165071,0.0703267,-0.0735828,0.0611545,-0.1114854,0.1402872,-0.0683 011,-0.010888,-0.0113132,0.0929183,0.0083946,-0.0259208,0.0544553,0.10 59823,-0.0829441,0.0438305,0.0089879,0.0458555,-0.1699074,-0.0392992,- 0.0174788,-0.0470238,0.0537993,-0.0040938,-0.0236503,-0.0107819,-0.025 433,0.017791,0.0871766,-0.0165868,0.0317702,-0.1239413,0.109237,0.0331 684,-0.0137289,-0.0126557,0.0989685,-0.0346157,-0.0841602,-0.0654468,0 .1811458,0.0038936,0.0623131,-0.0387068,0.0872331,-0.0208516,0.0660442 ,0.0063029,0.0774721,-0.1345312,-0.1096862,-0.1082407,-0.0406585,-0.03 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ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 2 minutes 44.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 17:37:59 2015.