Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4880. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Gauch 3\lxGauch3 6-31gfreq1.chk Default route: MaxDisk=10GB --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-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; ------- Ant opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.58639 -0.68342 0.18463 C 1.38377 -0.40039 -0.31747 C 0.71383 0.94452 -0.24276 C -0.66747 0.90787 0.45978 C -1.70698 0.13048 -0.30167 C -2.34634 -0.95129 0.14562 H 3.1858 0.0692 0.69404 H 3.02219 -1.67596 0.10448 H 0.81567 -1.18748 -0.81416 H 1.36594 1.65318 0.28277 H 0.57379 1.34248 -1.26005 H -0.55321 0.49125 1.46808 H -1.01224 1.94576 0.57926 H -1.93416 0.50219 -1.30334 H -3.09087 -1.4671 -0.45517 H -2.152 -1.36015 1.13528 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 2.586388 -0.683418 0.184629 2 6 0 1.383768 -0.400385 -0.317465 3 6 0 0.713826 0.944522 -0.242760 4 6 0 -0.667474 0.907866 0.459784 5 6 0 -1.706984 0.130479 -0.301674 6 6 0 -2.346341 -0.951294 0.145621 7 1 0 3.185804 0.069204 0.694044 8 1 0 3.022188 -1.675957 0.104479 9 1 0 0.815666 -1.187481 -0.814158 10 1 0 1.365937 1.653178 0.282769 11 1 0 0.573787 1.342481 -1.260045 12 1 0 -0.553214 0.491248 1.468077 13 1 0 -1.012236 1.945755 0.579256 14 1 0 -1.934159 0.502192 -1.303335 15 1 0 -3.090868 -1.467096 -0.455170 16 1 0 -2.151998 -1.360148 1.135284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333604 0.000000 3 C 2.517804 1.504386 0.000000 4 C 3.632563 2.554062 1.550129 0.000000 5 C 4.396813 3.136051 2.554693 1.504902 0.000000 6 C 4.940151 3.798903 3.620715 2.524632 1.333823 7 H 1.088689 2.119197 2.784683 3.950441 4.993454 8 H 1.086959 2.118854 3.509419 4.518406 5.078704 9 H 2.094543 1.090396 2.209594 2.865853 2.891958 10 H 2.637956 2.139561 1.097097 2.172921 3.478941 11 H 3.200299 2.140586 1.101295 2.165048 2.754876 12 H 3.589454 2.781199 2.176651 1.096942 2.143212 13 H 4.474190 3.471213 2.158117 1.100158 2.133996 14 H 4.904595 3.577041 2.886572 2.208540 1.092293 15 H 5.766691 4.602087 4.509625 3.514317 2.119184 16 H 4.879960 3.941226 3.927271 2.793564 2.117748 6 7 8 9 10 6 C 0.000000 7 H 5.652151 0.000000 8 H 5.417373 1.849309 0.000000 9 H 3.312891 3.077578 2.439517 0.000000 10 H 4.536859 2.447455 3.722646 3.094413 0.000000 11 H 3.970447 3.501761 4.119170 2.580316 1.761905 12 H 2.654265 3.841550 4.397690 3.146516 2.537356 13 H 3.218815 4.599800 5.442315 3.885871 2.414376 14 H 2.093320 5.512805 5.593894 3.264326 3.838115 15 H 1.086886 6.563347 6.142173 3.932946 5.490335 16 H 1.088285 5.543453 5.285309 3.554879 4.709860 11 12 13 14 15 11 H 0.000000 12 H 3.072032 0.000000 13 H 2.502486 1.765303 0.000000 14 H 2.645327 3.096426 2.545185 0.000000 15 H 4.687349 3.738138 4.127748 2.436279 0.000000 16 H 4.524567 2.468710 3.540794 3.076138 1.849989 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 2.586388 -0.683418 0.184629 2 6 0 1.383768 -0.400385 -0.317465 3 6 0 0.713826 0.944522 -0.242760 4 6 0 -0.667474 0.907866 0.459784 5 6 0 -1.706984 0.130479 -0.301674 6 6 0 -2.346341 -0.951294 0.145621 7 1 0 3.185804 0.069204 0.694044 8 1 0 3.022188 -1.675957 0.104479 9 1 0 0.815666 -1.187481 -0.814158 10 1 0 1.365937 1.653178 0.282769 11 1 0 0.573787 1.342481 -1.260045 12 1 0 -0.553214 0.491248 1.468077 13 1 0 -1.012236 1.945755 0.579256 14 1 0 -1.934159 0.502192 -1.303335 15 1 0 -3.090868 -1.467096 -0.455170 16 1 0 -2.151998 -1.360148 1.135284 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057723 1.8562634 1.6103304 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 215.6792783892 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611329339 A.U. after 13 cycles NFock= 13 Conv=0.87D-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=19573711. 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= 5.97D+01 4.47D+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= 5.46D+00 5.47D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.19D-02 2.83D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.05D-05 9.17D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-08 1.88D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.82D-12 3.60D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.53D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 263 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 -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61596 0.62900 Alpha virt. eigenvalues -- 0.63980 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51559 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05190 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36190 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77960 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009172 0.685401 -0.034875 -0.000981 0.000197 0.000122 2 C 0.685401 4.771145 0.395992 -0.046181 -0.003544 0.000576 3 C -0.034875 0.395992 5.066794 0.344350 -0.046794 -0.001487 4 C -0.000981 -0.046181 0.344350 5.052026 0.402617 -0.035079 5 C 0.000197 -0.003544 -0.046794 0.402617 4.767296 0.684269 6 C 0.000122 0.000576 -0.001487 -0.035079 0.684269 5.007559 7 H 0.367732 -0.034917 -0.012368 0.000134 0.000009 -0.000001 8 H 0.366551 -0.026045 0.005046 -0.000119 0.000002 0.000002 9 H -0.045464 0.366789 -0.058080 -0.003506 0.008092 0.002269 10 H -0.006152 -0.039719 0.363186 -0.029086 0.004308 -0.000091 11 H 0.000224 -0.036259 0.365010 -0.045820 -0.005499 0.000216 12 H 0.001506 -0.002275 -0.036372 0.365763 -0.039244 -0.006400 13 H -0.000035 0.005399 -0.037634 0.359605 -0.034318 0.000964 14 H -0.000007 -0.000439 -0.001344 -0.058211 0.366366 -0.047392 15 H 0.000001 -0.000029 -0.000124 0.005031 -0.024837 0.364646 16 H -0.000009 0.000022 0.000224 -0.012320 -0.034785 0.369255 7 8 9 10 11 12 1 C 0.367732 0.366551 -0.045464 -0.006152 0.000224 0.001506 2 C -0.034917 -0.026045 0.366789 -0.039719 -0.036259 -0.002275 3 C -0.012368 0.005046 -0.058080 0.363186 0.365010 -0.036372 4 C 0.000134 -0.000119 -0.003506 -0.029086 -0.045820 0.365763 5 C 0.000009 0.000002 0.008092 0.004308 -0.005499 -0.039244 6 C -0.000001 0.000002 0.002269 -0.000091 0.000216 -0.006400 7 H 0.577877 -0.044167 0.005910 0.007215 0.000193 0.000049 8 H -0.044167 0.569431 -0.007781 0.000048 -0.000217 -0.000046 9 H 0.005910 -0.007781 0.593643 0.005396 -0.001114 0.000036 10 H 0.007215 0.000048 0.005396 0.596557 -0.034637 -0.002256 11 H 0.000193 -0.000217 -0.001114 -0.034637 0.606817 0.005776 12 H 0.000049 -0.000046 0.000036 -0.002256 0.005776 0.589717 13 H -0.000015 0.000003 0.000061 -0.003733 -0.002237 -0.033752 14 H 0.000000 0.000000 0.000132 -0.000071 0.004442 0.005396 15 H 0.000000 0.000000 0.000036 0.000003 0.000004 0.000060 16 H 0.000000 0.000000 0.000054 -0.000008 0.000022 0.006851 13 14 15 16 1 C -0.000035 -0.000007 0.000001 -0.000009 2 C 0.005399 -0.000439 -0.000029 0.000022 3 C -0.037634 -0.001344 -0.000124 0.000224 4 C 0.359605 -0.058211 0.005031 -0.012320 5 C -0.034318 0.366366 -0.024837 -0.034785 6 C 0.000964 -0.047392 0.364646 0.369255 7 H -0.000015 0.000000 0.000000 0.000000 8 H 0.000003 0.000000 0.000000 0.000000 9 H 0.000061 0.000132 0.000036 0.000054 10 H -0.003733 -0.000071 0.000003 -0.000008 11 H -0.002237 0.004442 0.000004 0.000022 12 H -0.033752 0.005396 0.000060 0.006851 13 H 0.604319 -0.002071 -0.000211 0.000149 14 H -0.002071 0.612346 -0.008274 0.006123 15 H -0.000211 -0.008274 0.568991 -0.043572 16 H 0.000149 0.006123 -0.043572 0.570651 Mulliken charges: 1 1 C -0.343383 2 C -0.035917 3 C -0.311522 4 C -0.298223 5 C -0.044134 6 C -0.339427 7 H 0.132350 8 H 0.137291 9 H 0.133529 10 H 0.139040 11 H 0.143078 12 H 0.145189 13 H 0.143505 14 H 0.123005 15 H 0.138276 16 H 0.137343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073742 2 C 0.097612 3 C -0.029403 4 C -0.009529 5 C 0.078871 6 C -0.063808 APT charges: 1 1 C -0.088667 2 C 0.030904 3 C 0.129757 4 C 0.112985 5 C 0.059698 6 C -0.099534 7 H 0.012981 8 H 0.015594 9 H 0.008775 10 H -0.055221 11 H -0.050410 12 H -0.036791 13 H -0.066378 14 H -0.012111 15 H 0.018840 16 H 0.019579 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060092 2 C 0.039678 3 C 0.024126 4 C 0.009816 5 C 0.047587 6 C -0.061115 Electronic spatial extent (au): = 790.1885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1513 Y= 0.3577 Z= -0.0771 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0563 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9400 YYY= 0.1236 ZZZ= -0.1782 XYY= 0.4411 XXY= -4.3093 XXZ= 0.8177 XZZ= -3.4670 YZZ= 0.6887 YYZ= -0.0976 XYZ= 1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0830 YYYY= -212.0988 ZZZZ= -92.1656 XXXY= 9.6281 XXXZ= 24.4500 YYYX= -3.9226 YYYZ= 1.4200 ZZZX= 1.1601 ZZZY= -2.1085 XXYY= -153.7127 XXZZ= -148.1178 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= -0.5420 ZZXY= 3.0970 N-N= 2.156792783892D+02 E-N=-9.733602938727D+02 KE= 2.322205851161D+02 Exact polarizability: 76.084 4.910 62.774 7.923 -2.914 48.001 Approx polarizability: 97.945 8.329 90.993 13.022 -8.121 70.397 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 --- -4.4081 -0.0009 -0.0007 -0.0006 7.2495 8.2703 Low frequencies --- 75.0328 103.1952 125.5592 Diagonal vibrational polarizability: 3.1667519 1.3945364 2.2300266 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 -- 75.0020 103.1831 125.5590 Red. masses -- 2.9175 2.0937 2.1117 Frc consts -- 0.0097 0.0131 0.0196 IR Inten -- 0.0127 0.0867 0.1408 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 -0.11 0.04 0.02 -0.06 0.01 0.07 0.13 2 6 0.07 -0.05 0.11 -0.07 -0.08 0.15 0.08 -0.01 -0.08 3 6 0.00 -0.08 0.04 -0.03 -0.06 -0.02 -0.02 -0.06 -0.14 4 6 -0.01 -0.09 0.02 -0.02 0.07 0.02 0.07 -0.10 0.04 5 6 -0.02 -0.02 -0.04 -0.07 0.12 0.03 -0.09 0.08 0.08 6 6 -0.23 0.11 -0.02 0.14 -0.06 -0.10 -0.05 0.02 -0.04 7 1 0.25 0.24 -0.33 0.16 0.12 -0.36 -0.14 0.12 0.23 8 1 0.27 0.15 -0.06 0.01 -0.01 0.06 0.09 0.10 0.22 9 1 0.03 -0.16 0.33 -0.19 -0.18 0.44 0.20 -0.05 -0.18 10 1 -0.04 -0.02 0.00 0.00 0.00 -0.14 -0.01 0.03 -0.27 11 1 -0.01 -0.14 0.02 -0.05 -0.19 -0.07 -0.16 -0.14 -0.15 12 1 -0.05 -0.12 0.01 -0.02 0.07 0.02 0.20 -0.25 -0.03 13 1 0.01 -0.09 0.04 0.05 0.09 0.00 0.14 -0.10 0.25 14 1 0.13 -0.07 -0.09 -0.25 0.28 0.13 -0.25 0.30 0.19 15 1 -0.25 0.17 -0.06 0.12 -0.03 -0.10 -0.18 0.17 -0.01 16 1 -0.40 0.16 0.03 0.32 -0.23 -0.20 0.11 -0.20 -0.16 4 5 6 A A A Frequencies -- 262.2197 344.2173 402.6981 Red. masses -- 2.0236 1.9813 1.9726 Frc consts -- 0.0820 0.1383 0.1885 IR Inten -- 0.2085 2.6535 0.5246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.00 0.02 -0.10 0.00 0.07 -0.09 0.00 2 6 -0.10 0.02 0.03 0.03 0.13 0.09 0.09 0.05 0.01 3 6 -0.03 0.05 -0.10 0.06 0.15 -0.04 -0.01 0.02 -0.05 4 6 0.09 -0.03 0.11 0.04 -0.09 -0.08 -0.03 0.13 0.03 5 6 0.17 -0.06 0.03 -0.06 -0.04 -0.03 -0.01 -0.04 0.15 6 6 -0.01 0.01 -0.06 -0.05 -0.03 0.03 -0.10 -0.09 -0.07 7 1 0.01 0.08 -0.22 0.32 -0.21 -0.19 0.15 -0.23 0.12 8 1 -0.20 -0.04 0.20 -0.31 -0.24 0.09 -0.04 -0.12 -0.14 9 1 -0.23 -0.04 0.26 -0.16 0.13 0.30 0.13 0.08 -0.09 10 1 0.04 0.13 -0.30 -0.04 0.21 0.01 -0.03 0.16 -0.21 11 1 -0.24 -0.09 -0.13 0.09 0.12 -0.05 -0.11 -0.16 -0.10 12 1 0.21 -0.13 0.06 0.13 -0.22 -0.14 -0.01 0.43 0.15 13 1 0.00 -0.08 0.22 -0.06 -0.14 0.11 -0.04 0.16 -0.29 14 1 0.42 -0.13 -0.05 -0.29 0.09 0.07 0.05 -0.05 0.12 15 1 0.11 0.04 -0.22 -0.25 0.09 0.17 0.02 0.04 -0.32 16 1 -0.29 0.04 0.01 0.16 -0.14 -0.06 -0.33 -0.26 -0.09 7 8 9 A A A Frequencies -- 463.3217 618.0708 689.5420 Red. masses -- 1.7934 1.4233 1.5159 Frc consts -- 0.2268 0.3203 0.4247 IR Inten -- 0.4020 4.6606 11.6009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.00 -0.02 0.02 -0.03 -0.01 0.02 -0.02 2 6 -0.07 -0.05 -0.04 -0.06 0.01 0.10 -0.07 -0.02 0.12 3 6 0.12 0.02 0.03 -0.03 -0.01 0.03 0.06 0.03 -0.04 4 6 0.09 0.03 -0.06 0.04 -0.02 -0.02 0.06 0.01 -0.06 5 6 0.02 -0.06 0.08 0.11 -0.06 -0.03 -0.09 0.03 0.04 6 6 -0.08 -0.06 -0.02 0.00 0.03 0.00 -0.02 -0.04 0.00 7 1 -0.16 0.26 -0.15 -0.14 -0.08 0.26 -0.15 -0.06 0.25 8 1 0.05 0.12 0.21 0.14 0.12 -0.43 0.19 0.14 -0.44 9 1 -0.15 -0.07 0.08 0.06 0.10 -0.19 0.04 0.09 -0.17 10 1 0.16 -0.21 0.29 -0.01 0.12 -0.18 0.05 0.01 0.00 11 1 0.32 0.27 0.10 -0.09 -0.25 -0.06 0.27 -0.07 -0.11 12 1 0.11 0.21 0.01 -0.01 0.10 0.03 0.25 -0.24 -0.18 13 1 0.03 0.03 -0.24 -0.10 -0.05 -0.16 0.10 -0.01 0.29 14 1 -0.15 0.05 0.16 -0.13 0.17 0.11 0.05 -0.17 -0.07 15 1 -0.21 0.20 -0.08 -0.35 0.33 0.18 0.25 -0.23 -0.17 16 1 -0.07 -0.32 -0.13 0.24 -0.18 -0.13 -0.23 0.07 0.09 10 11 12 A A A Frequencies -- 841.2850 850.6242 938.9321 Red. masses -- 2.0042 1.9447 1.3436 Frc consts -- 0.8357 0.8291 0.6979 IR Inten -- 2.5888 1.3290 39.0046 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 -0.07 0.06 -0.02 -0.07 -0.04 0.15 2 6 0.00 -0.07 -0.03 -0.02 0.12 0.00 0.02 0.01 -0.04 3 6 0.15 0.09 0.03 0.09 -0.10 0.09 0.00 0.00 -0.01 4 6 -0.02 0.10 0.13 0.11 -0.11 0.00 0.00 0.00 0.01 5 6 -0.06 -0.05 -0.10 -0.09 0.04 -0.01 0.00 0.00 0.00 6 6 -0.06 -0.06 -0.02 -0.02 -0.02 -0.02 -0.01 0.00 0.00 7 1 -0.24 0.18 -0.03 0.01 -0.02 -0.02 0.29 0.17 -0.59 8 1 0.28 0.07 0.16 -0.24 -0.01 -0.05 0.29 0.18 -0.62 9 1 -0.13 0.05 -0.06 -0.13 0.19 0.02 0.00 -0.02 0.02 10 1 0.35 0.23 -0.40 0.06 0.13 -0.19 0.00 -0.02 0.01 11 1 -0.16 -0.22 -0.05 -0.21 -0.33 0.03 -0.01 0.04 0.01 12 1 -0.12 -0.02 0.09 -0.17 0.25 0.18 0.01 0.03 0.02 13 1 -0.13 0.05 0.22 0.34 0.02 -0.46 0.00 0.00 -0.03 14 1 -0.09 0.00 -0.08 0.07 0.02 -0.05 0.02 0.02 0.00 15 1 -0.17 -0.21 0.24 0.13 -0.28 0.03 0.01 -0.06 0.02 16 1 0.16 0.10 0.01 0.03 0.18 0.05 0.05 0.02 -0.01 13 14 15 A A A Frequencies -- 940.3271 956.3447 976.6150 Red. masses -- 1.3474 1.4654 1.4585 Frc consts -- 0.7019 0.7897 0.8196 IR Inten -- 35.3719 2.5079 2.9409 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.07 0.00 0.04 -0.06 -0.02 2 6 0.00 -0.01 0.00 -0.02 0.01 0.02 -0.01 -0.05 0.04 3 6 0.00 0.02 0.00 -0.02 -0.05 -0.06 -0.04 0.10 -0.07 4 6 -0.01 -0.01 -0.01 0.04 0.08 0.09 0.02 -0.10 0.02 5 6 0.04 -0.03 -0.01 0.00 -0.04 -0.05 -0.01 0.02 0.04 6 6 -0.11 0.10 0.07 -0.08 -0.03 -0.04 -0.01 0.00 -0.06 7 1 -0.05 0.03 0.01 0.26 -0.23 0.14 -0.21 0.08 0.09 8 1 0.05 0.00 0.06 -0.36 -0.07 -0.17 0.31 0.05 0.06 9 1 -0.02 0.02 -0.01 0.22 -0.17 0.05 -0.08 0.01 0.01 10 1 -0.02 0.04 -0.01 0.13 -0.32 0.11 -0.19 0.07 0.16 11 1 -0.02 -0.01 0.00 0.14 0.19 0.01 0.03 0.25 -0.01 12 1 -0.02 0.00 0.00 0.20 0.10 0.08 0.15 0.29 0.17 13 1 -0.04 -0.02 -0.03 0.06 0.08 0.09 -0.12 -0.10 -0.34 14 1 -0.02 0.02 0.02 0.09 0.11 -0.02 0.22 0.28 0.08 15 1 0.52 -0.38 -0.30 -0.12 -0.31 0.26 -0.01 -0.27 0.17 16 1 0.46 -0.41 -0.26 0.31 0.13 -0.05 0.14 0.35 0.06 16 17 18 A A A Frequencies -- 1031.0972 1041.2435 1043.1761 Red. masses -- 1.7601 1.0910 1.3590 Frc consts -- 1.1025 0.6969 0.8713 IR Inten -- 3.4448 5.6267 16.0743 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.01 2 6 0.01 0.00 -0.01 -0.03 -0.01 0.06 0.02 0.00 -0.04 3 6 -0.14 0.01 0.08 -0.02 -0.01 0.02 -0.08 0.00 0.06 4 6 0.15 0.08 -0.05 0.01 0.02 -0.01 0.08 0.05 -0.03 5 6 -0.06 0.02 -0.01 0.02 -0.02 -0.01 0.05 -0.05 -0.05 6 6 -0.03 -0.04 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 7 1 -0.09 0.11 -0.09 0.15 0.14 -0.40 -0.08 -0.03 0.13 8 1 0.18 0.00 0.17 -0.10 -0.08 0.31 0.10 0.03 -0.06 9 1 -0.04 0.05 -0.04 0.28 0.21 -0.64 -0.14 -0.09 0.28 10 1 -0.24 0.12 0.06 -0.08 0.03 0.04 -0.08 0.04 0.00 11 1 -0.21 0.02 0.09 0.04 -0.10 -0.02 -0.16 0.02 0.07 12 1 0.22 0.00 -0.09 0.11 0.00 -0.02 0.15 -0.03 -0.07 13 1 0.35 0.12 0.12 0.00 0.01 0.02 0.14 0.06 0.05 14 1 0.31 -0.39 -0.25 -0.16 0.18 0.11 -0.56 0.34 0.23 15 1 -0.22 0.03 0.16 0.05 -0.11 0.00 0.18 -0.20 -0.09 16 1 0.25 -0.19 -0.13 -0.08 0.14 0.06 -0.30 0.22 0.15 19 20 21 A A A Frequencies -- 1111.6254 1164.1900 1248.8238 Red. masses -- 1.5181 1.8531 1.3996 Frc consts -- 1.1053 1.4797 1.2860 IR Inten -- 3.2952 3.8250 1.3356 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.01 0.07 0.02 -0.01 0.01 0.00 2 6 -0.05 -0.10 0.04 0.00 -0.11 -0.07 0.01 0.00 -0.03 3 6 -0.01 0.11 -0.02 0.00 0.08 0.14 -0.04 0.01 0.03 4 6 0.08 -0.05 0.03 0.02 0.00 -0.13 0.04 -0.02 0.08 5 6 -0.05 0.01 -0.06 0.00 0.03 0.10 -0.09 0.00 -0.11 6 6 0.03 0.00 0.04 -0.02 0.00 -0.04 0.05 0.02 0.05 7 1 0.19 -0.11 0.03 0.25 -0.15 0.03 0.01 0.00 -0.02 8 1 -0.09 -0.02 -0.08 -0.28 -0.05 -0.08 -0.04 -0.01 0.02 9 1 0.28 -0.21 -0.16 0.17 -0.30 0.02 0.00 -0.03 0.03 10 1 0.21 -0.04 -0.09 0.09 0.23 -0.20 -0.01 0.00 0.01 11 1 -0.44 0.39 0.15 -0.11 -0.24 0.02 0.35 -0.25 -0.12 12 1 -0.26 0.08 0.12 0.15 -0.07 -0.16 0.56 0.33 0.17 13 1 0.10 -0.01 -0.19 -0.49 -0.19 0.03 -0.38 -0.14 -0.09 14 1 -0.21 -0.18 -0.10 0.23 0.10 0.07 -0.07 -0.07 -0.14 15 1 0.09 0.13 -0.15 0.00 -0.15 0.07 0.10 0.19 -0.17 16 1 -0.18 -0.15 0.01 0.11 0.17 0.01 -0.13 -0.15 0.00 22 23 24 A A A Frequencies -- 1278.1692 1332.7875 1337.1166 Red. masses -- 1.3003 1.2264 1.2311 Frc consts -- 1.2516 1.2836 1.2969 IR Inten -- 0.5013 1.6795 0.9809 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.01 -0.05 -0.04 -0.03 -0.06 -0.03 -0.04 2 6 0.00 0.10 0.04 0.02 0.04 0.02 0.04 0.04 0.02 3 6 -0.05 -0.05 0.01 -0.01 0.03 0.02 0.00 0.02 0.00 4 6 0.05 0.01 -0.04 -0.02 -0.01 -0.02 0.02 -0.01 0.03 5 6 -0.02 0.01 0.03 -0.01 0.01 -0.05 0.01 -0.01 0.05 6 6 0.00 0.01 -0.01 0.00 -0.05 0.06 0.00 0.04 -0.06 7 1 -0.11 0.08 -0.05 -0.21 0.12 -0.08 -0.26 0.14 -0.08 8 1 0.19 0.02 0.11 0.02 -0.01 0.01 -0.04 -0.01 -0.02 9 1 0.04 0.09 0.02 0.46 -0.34 0.13 0.47 -0.35 0.15 10 1 0.57 -0.48 -0.18 0.13 0.00 -0.09 -0.09 0.08 0.04 11 1 -0.18 0.13 0.10 0.11 -0.05 -0.03 0.18 -0.11 -0.07 12 1 0.00 -0.05 -0.06 -0.03 -0.03 -0.03 -0.14 0.01 0.06 13 1 -0.46 -0.16 -0.02 0.22 0.07 -0.01 -0.01 -0.02 -0.01 14 1 0.01 -0.04 0.00 0.39 0.48 0.03 -0.38 -0.45 -0.01 15 1 0.03 -0.03 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 16 1 0.02 0.06 0.01 -0.17 -0.23 0.03 0.16 0.22 -0.02 25 26 27 A A A Frequencies -- 1360.6807 1377.3401 1472.8902 Red. masses -- 1.3156 1.3649 1.1755 Frc consts -- 1.4351 1.5256 1.5025 IR Inten -- 1.5369 8.4875 1.5378 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.00 -0.02 -0.02 0.00 -0.01 2 6 0.00 -0.01 -0.02 0.04 0.01 0.03 -0.05 0.03 -0.02 3 6 -0.08 0.03 -0.02 0.09 -0.09 -0.05 0.03 0.00 0.00 4 6 0.13 0.01 0.03 0.07 0.06 0.01 -0.03 -0.01 0.02 5 6 0.01 0.03 -0.01 -0.01 0.03 -0.03 0.05 0.07 0.00 6 6 -0.01 -0.03 0.01 0.00 -0.02 0.02 0.01 0.02 -0.02 7 1 0.08 -0.04 0.01 -0.21 0.14 -0.04 0.23 -0.23 0.05 8 1 0.00 0.00 0.03 -0.14 -0.03 -0.11 0.31 0.11 0.18 9 1 -0.13 0.08 -0.03 0.10 -0.03 0.04 0.11 -0.12 0.03 10 1 -0.05 -0.03 0.03 -0.46 0.20 0.23 -0.05 -0.05 0.15 11 1 0.49 -0.17 -0.18 -0.36 0.19 0.13 -0.11 -0.16 -0.04 12 1 -0.71 -0.12 0.07 -0.08 -0.03 -0.01 0.16 -0.09 -0.05 13 1 -0.21 -0.09 0.01 -0.53 -0.14 0.08 -0.04 0.00 -0.17 14 1 0.04 0.07 0.00 0.08 0.10 -0.03 -0.14 -0.16 -0.05 15 1 -0.01 -0.14 0.10 0.00 -0.06 0.04 -0.09 -0.36 0.40 16 1 -0.13 -0.12 0.01 -0.12 -0.13 0.00 -0.32 -0.34 -0.09 28 29 30 A A A Frequencies -- 1479.4763 1509.2080 1515.1722 Red. masses -- 1.1904 1.1075 1.1158 Frc consts -- 1.5352 1.4863 1.5092 IR Inten -- 1.6002 9.4421 2.2404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 2 6 -0.07 0.05 -0.02 0.02 -0.01 0.00 -0.01 0.01 0.00 3 6 0.04 -0.01 -0.01 0.01 0.07 -0.02 0.00 -0.05 0.01 4 6 0.03 0.02 -0.01 0.00 -0.03 -0.05 -0.01 -0.04 -0.06 5 6 -0.04 -0.05 0.00 0.01 0.01 0.00 0.02 0.01 0.00 6 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 7 1 0.33 -0.33 0.07 -0.10 0.09 -0.01 0.07 -0.07 0.00 8 1 0.45 0.17 0.26 -0.12 -0.05 -0.08 0.09 0.04 0.06 9 1 0.15 -0.15 0.04 -0.05 0.03 0.01 0.03 -0.01 -0.01 10 1 -0.15 0.01 0.17 0.07 -0.34 0.43 -0.01 0.22 -0.33 11 1 -0.09 -0.12 -0.03 -0.31 -0.41 -0.15 0.18 0.32 0.12 12 1 -0.14 0.06 0.04 -0.09 0.38 0.14 -0.07 0.51 0.19 13 1 -0.06 -0.02 0.15 0.06 -0.04 0.40 0.02 -0.09 0.53 14 1 0.10 0.12 0.03 -0.01 0.01 0.00 -0.06 -0.03 0.00 15 1 0.06 0.26 -0.28 -0.01 -0.04 0.04 -0.02 -0.12 0.13 16 1 0.22 0.24 0.07 -0.04 -0.03 -0.01 -0.11 -0.10 -0.03 31 32 33 A A A Frequencies -- 1731.8584 1732.9767 3011.9672 Red. masses -- 4.4554 4.4664 1.0671 Frc consts -- 7.8734 7.9029 5.7037 IR Inten -- 6.8869 6.1256 26.2982 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.03 0.32 -0.09 0.13 0.00 0.00 0.00 2 6 -0.08 0.03 -0.03 -0.35 0.15 -0.13 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.05 -0.04 0.01 0.01 0.04 -0.06 4 6 -0.04 -0.05 0.00 0.02 0.01 0.00 0.01 -0.02 0.00 5 6 0.22 0.33 -0.08 -0.05 -0.08 0.02 0.00 0.00 0.00 6 6 -0.18 -0.29 0.11 0.04 0.07 -0.03 0.00 0.00 0.00 7 1 -0.05 0.11 0.01 -0.20 0.45 0.03 0.00 0.01 0.00 8 1 -0.05 -0.08 -0.04 -0.21 -0.34 -0.19 0.00 -0.01 0.00 9 1 0.05 -0.08 -0.01 0.17 -0.37 -0.02 -0.01 -0.01 0.00 10 1 -0.02 0.03 -0.03 -0.13 0.13 0.01 -0.19 -0.20 -0.17 11 1 0.04 -0.01 0.00 0.06 -0.09 -0.02 0.13 -0.32 0.85 12 1 0.13 0.11 0.04 -0.06 -0.01 0.00 0.00 0.00 -0.02 13 1 -0.10 -0.06 -0.04 0.01 0.00 0.03 -0.07 0.22 0.02 14 1 -0.28 -0.21 -0.21 0.06 0.05 0.05 0.00 0.00 -0.01 15 1 -0.11 0.13 -0.41 0.03 -0.03 0.09 0.00 0.00 0.00 16 1 0.34 0.24 0.27 -0.08 -0.05 -0.06 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3022.9928 3072.8627 3082.1509 Red. masses -- 1.0657 1.0943 1.0970 Frc consts -- 5.7377 6.0878 6.1398 IR Inten -- 36.1547 26.1169 25.4654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 -0.04 -0.04 -0.05 -0.02 -0.01 -0.03 4 6 0.02 -0.06 -0.04 0.01 -0.03 0.02 -0.02 0.05 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 -0.01 -0.01 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.01 0.01 0.01 -0.04 -0.05 -0.03 -0.02 -0.02 -0.02 10 1 -0.02 -0.03 -0.02 0.51 0.56 0.42 0.23 0.24 0.18 11 1 -0.03 0.08 -0.21 0.02 -0.09 0.20 0.02 -0.08 0.20 12 1 0.05 -0.16 0.35 -0.04 0.14 -0.33 0.09 -0.32 0.77 13 1 -0.28 0.84 0.08 -0.08 0.23 0.03 0.09 -0.26 -0.04 14 1 0.00 -0.01 0.02 0.01 -0.02 0.05 -0.03 0.05 -0.13 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 37 38 39 A A A Frequencies -- 3131.6926 3149.8740 3156.8565 Red. masses -- 1.0849 1.0616 1.0647 Frc consts -- 6.2689 6.2058 6.2518 IR Inten -- 30.3386 19.6830 5.8948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.01 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.03 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 0.07 0.00 0.00 0.00 0.00 0.01 -0.02 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.05 0.03 7 1 0.00 0.00 0.00 -0.33 -0.44 -0.29 0.02 0.02 0.02 8 1 0.00 0.00 0.00 -0.22 0.53 0.05 0.01 -0.02 0.00 9 1 0.01 0.01 0.01 -0.27 -0.38 -0.24 -0.03 -0.04 -0.02 10 1 0.00 0.00 0.00 -0.03 -0.04 -0.03 0.00 0.00 0.00 11 1 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 12 1 -0.02 0.05 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.06 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 -0.20 0.33 -0.88 0.00 0.00 -0.01 0.04 -0.06 0.17 15 1 0.14 0.09 0.12 0.00 0.00 0.00 0.41 0.28 0.34 16 1 -0.02 0.03 -0.08 0.00 0.00 0.00 -0.15 0.28 -0.70 40 41 42 A A A Frequencies -- 3158.8726 3231.8398 3235.0954 Red. masses -- 1.0882 1.1153 1.1159 Frc consts -- 6.3975 6.8632 6.8808 IR Inten -- 5.9414 22.3113 21.7226 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 0.00 -0.09 -0.03 0.00 0.00 0.00 2 6 -0.04 -0.05 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.08 7 1 -0.27 -0.35 -0.23 0.33 0.41 0.28 0.00 0.00 0.00 8 1 -0.09 0.22 0.02 -0.32 0.72 0.06 0.00 0.00 0.00 9 1 0.43 0.59 0.38 0.07 0.10 0.06 0.00 0.00 0.00 10 1 0.03 0.03 0.02 0.01 0.01 0.01 0.00 0.00 0.00 11 1 0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.02 0.03 -0.09 15 1 0.03 0.02 0.02 0.00 0.00 0.00 -0.53 -0.37 -0.42 16 1 -0.01 0.02 -0.05 0.00 0.00 0.00 -0.11 0.24 -0.56 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 253.98241 972.244131120.72730 X 0.99995 0.00724 0.00659 Y -0.00723 0.99997 -0.00133 Z -0.00660 0.00128 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34102 0.08909 0.07728 Rotational constants (GHZ): 7.10577 1.85626 1.61033 Zero-point vibrational energy 374490.8 (Joules/Mol) 89.50546 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.91 148.46 180.65 377.28 495.25 (Kelvin) 579.39 666.62 889.26 992.10 1210.42 1223.86 1350.91 1352.92 1375.96 1405.13 1483.52 1498.12 1500.90 1599.38 1675.01 1796.78 1839.00 1917.58 1923.81 1957.71 1981.68 2119.16 2128.63 2171.41 2179.99 2491.75 2493.36 4333.54 4349.41 4421.16 4434.52 4505.80 4531.96 4542.01 4544.91 4649.89 4654.57 Zero-point correction= 0.142636 (Hartree/Particle) Thermal correction to Energy= 0.149865 Thermal correction to Enthalpy= 0.150809 Thermal correction to Gibbs Free Energy= 0.111225 Sum of electronic and zero-point Energies= -234.468693 Sum of electronic and thermal Energies= -234.461464 Sum of electronic and thermal Enthalpies= -234.460520 Sum of electronic and thermal Free Energies= -234.500105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.042 25.369 83.313 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.117 Vibrational 92.264 19.407 17.066 Vibration 1 0.599 1.966 4.018 Vibration 2 0.605 1.947 3.393 Vibration 3 0.611 1.928 3.013 Vibration 4 0.670 1.742 1.647 Vibration 5 0.723 1.587 1.193 Vibration 6 0.768 1.464 0.953 Vibration 7 0.821 1.331 0.757 Vibration 8 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.692276D-51 -51.159721 -117.799611 Total V=0 0.280644D+15 14.448156 33.268109 Vib (Bot) 0.125775D-63 -63.900404 -147.136118 Vib (Bot) 1 0.274790D+01 0.439001 1.010838 Vib (Bot) 2 0.198772D+01 0.298356 0.686991 Vib (Bot) 3 0.162544D+01 0.210971 0.485778 Vib (Bot) 4 0.739910D+00 -0.130821 -0.301227 Vib (Bot) 5 0.537997D+00 -0.269220 -0.619902 Vib (Bot) 6 0.441730D+00 -0.354843 -0.817057 Vib (Bot) 7 0.366096D+00 -0.436405 -1.004861 Vib (Bot) 8 0.237090D+00 -0.625087 -1.439316 Vib (V=0) 0.509886D+02 1.707473 3.931601 Vib (V=0) 1 0.329302D+01 0.517595 1.191805 Vib (V=0) 2 0.254965D+01 0.406480 0.935955 Vib (V=0) 3 0.220060D+01 0.342542 0.788732 Vib (V=0) 4 0.139301D+01 0.143954 0.331467 Vib (V=0) 5 0.123447D+01 0.091479 0.210639 Vib (V=0) 6 0.116718D+01 0.067137 0.154588 Vib (V=0) 7 0.111970D+01 0.049101 0.113059 Vib (V=0) 8 0.105336D+01 0.022578 0.051989 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.188315D+06 5.274886 12.145874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006814 -0.000001491 0.000000150 2 6 0.000002180 0.000000291 0.000010266 3 6 -0.000001017 -0.000005802 -0.000001998 4 6 -0.000000130 -0.000004836 -0.000006434 5 6 0.000002723 -0.000008407 0.000006711 6 6 0.000002310 0.000003998 -0.000012633 7 1 0.000000222 0.000002502 0.000003934 8 1 0.000002946 0.000001888 0.000003865 9 1 -0.000000246 -0.000000535 0.000000909 10 1 -0.000001424 0.000002560 0.000001415 11 1 0.000000294 0.000003627 -0.000001865 12 1 -0.000000511 0.000001978 0.000002195 13 1 -0.000000186 0.000002524 -0.000001949 14 1 0.000000196 0.000002690 -0.000004960 15 1 0.000000033 -0.000001626 -0.000000591 16 1 -0.000000576 0.000000638 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012633 RMS 0.000003818 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 --- 0.00060 0.00083 0.00136 0.00541 0.00925 Eigenvalues --- 0.01249 0.01501 0.02673 0.03004 0.04655 Eigenvalues --- 0.04721 0.05036 0.05124 0.06208 0.06570 Eigenvalues --- 0.07279 0.08282 0.08589 0.09832 0.10219 Eigenvalues --- 0.12583 0.14230 0.15614 0.16562 0.18277 Eigenvalues --- 0.20009 0.22376 0.23279 0.31847 0.39709 Eigenvalues --- 0.51800 0.57270 0.61986 0.68315 0.74953 Eigenvalues --- 0.77809 0.81941 0.86526 0.95384 0.95937 Eigenvalues --- 1.47879 1.48283 Angle between quadratic step and forces= 84.74 degrees. Linear search not attempted -- first point. TrRot= -0.000003 -0.000008 0.000006 -0.000001 -0.000004 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.88756 -0.00001 0.00000 0.00012 0.00012 4.88768 Y1 -1.29147 0.00000 0.00000 0.00006 0.00005 -1.29142 Z1 0.34890 0.00000 0.00000 -0.00013 -0.00010 0.34880 X2 2.61494 0.00000 0.00000 -0.00007 -0.00007 2.61487 Y2 -0.75662 0.00000 0.00000 -0.00013 -0.00014 -0.75676 Z2 -0.59992 0.00001 0.00000 0.00025 0.00026 -0.59966 X3 1.34894 0.00000 0.00000 -0.00003 -0.00003 1.34890 Y3 1.78489 -0.00001 0.00000 -0.00011 -0.00012 1.78477 Z3 -0.45875 0.00000 0.00000 0.00005 0.00006 -0.45869 X4 -1.26134 0.00000 0.00000 -0.00002 -0.00003 -1.26137 Y4 1.71562 0.00000 0.00000 0.00001 0.00001 1.71563 Z4 0.86887 -0.00001 0.00000 0.00005 0.00005 0.86892 X5 -3.22573 0.00000 0.00000 -0.00004 -0.00004 -3.22577 Y5 0.24657 -0.00001 0.00000 0.00009 0.00009 0.24665 Z5 -0.57008 0.00001 0.00000 0.00002 0.00001 -0.57007 X6 -4.43394 0.00000 0.00000 0.00001 0.00000 -4.43394 Y6 -1.79769 0.00000 0.00000 -0.00001 -0.00001 -1.79769 Z6 0.27518 -0.00001 0.00000 -0.00017 -0.00018 0.27500 X7 6.02030 0.00000 0.00000 0.00025 0.00024 6.02054 Y7 0.13078 0.00000 0.00000 0.00026 0.00025 0.13102 Z7 1.31155 0.00000 0.00000 -0.00055 -0.00052 1.31103 X8 5.71111 0.00000 0.00000 0.00020 0.00020 5.71130 Y8 -3.16710 0.00000 0.00000 0.00009 0.00008 -3.16702 Z8 0.19744 0.00000 0.00000 0.00002 0.00004 0.19748 X9 1.54139 0.00000 0.00000 -0.00024 -0.00024 1.54115 Y9 -2.24401 0.00000 0.00000 -0.00027 -0.00028 -2.24430 Z9 -1.53854 0.00000 0.00000 0.00066 0.00067 -1.53787 X10 2.58125 0.00000 0.00000 -0.00004 -0.00004 2.58121 Y10 3.12405 0.00000 0.00000 -0.00004 -0.00005 3.12400 Z10 0.53436 0.00000 0.00000 -0.00003 -0.00002 0.53434 X11 1.08430 0.00000 0.00000 -0.00002 -0.00002 1.08428 Y11 2.53692 0.00000 0.00000 -0.00019 -0.00020 2.53672 Z11 -2.38114 0.00000 0.00000 0.00001 0.00002 -2.38112 X12 -1.04542 0.00000 0.00000 -0.00006 -0.00008 -1.04550 Y12 0.92832 0.00000 0.00000 0.00008 0.00008 0.92840 Z12 2.77426 0.00000 0.00000 0.00009 0.00009 2.77435 X13 -1.91285 0.00000 0.00000 0.00006 0.00006 -1.91279 Y13 3.67694 0.00000 0.00000 0.00006 0.00005 3.67699 Z13 1.09464 0.00000 0.00000 -0.00002 -0.00002 1.09462 X14 -3.65503 0.00000 0.00000 -0.00009 -0.00009 -3.65512 Y14 0.94901 0.00000 0.00000 0.00030 0.00029 0.94930 Z14 -2.46295 0.00000 0.00000 0.00009 0.00009 -2.46286 X15 -5.84089 0.00000 0.00000 -0.00001 -0.00001 -5.84091 Y15 -2.77241 0.00000 0.00000 0.00006 0.00006 -2.77235 Z15 -0.86015 0.00000 0.00000 -0.00021 -0.00022 -0.86037 X16 -4.06669 0.00000 0.00000 0.00004 0.00003 -4.06666 Y16 -2.57031 0.00000 0.00000 -0.00014 -0.00014 -2.57045 Z16 2.14538 0.00000 0.00000 -0.00023 -0.00023 2.14514 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000670 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.976193D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C6H10|LX1311|28-No v-2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Ant opt||0,1|C,2.58 6388,-0.683418,0.184629|C,1.383768,-0.400385,-0.317465|C,0.713826,0.94 4522,-0.24276|C,-0.667474,0.907866,0.459784|C,-1.706984,0.130479,-0.30 1674|C,-2.346341,-0.951294,0.145621|H,3.185804,0.069204,0.694044|H,3.0 22188,-1.675957,0.104479|H,0.815666,-1.187481,-0.814158|H,1.365937,1.6 53178,0.282769|H,0.573787,1.342481,-1.260045|H,-0.553214,0.491248,1.46 8077|H,-1.012236,1.945755,0.579256|H,-1.934159,0.502192,-1.303335|H,-3 .090868,-1.467096,-0.45517|H,-2.151998,-1.360148,1.135284||Version=EM6 4W-G09RevD.01|State=1-A|HF=-234.6113293|RMSD=8.745e-009|RMSF=3.818e-00 6|ZeroPoint=0.142636|Thermal=0.1498652|Dipole=-0.0595118,0.1407245,-0. 0303143|DipoleDeriv=-0.1244726,0.0275075,0.1079123,0.0658421,0.0713877 ,0.109343,0.1144048,0.1169813,-0.2129157,0.0531892,-0.0328694,0.133147 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5,0.0319327,-0.1237774,-0.0829031,0.0441299,0.0091393,0.0459857,-0.169 9,-0.0396618,-0.0170131,-0.0473772,0.05367,0.0583271,-0.0334478,-0.042 0466,-0.0387467,0.0158568,0.0708076,-0.0745925,0.0616731,-0.1105156,0. 0102601,-0.0993311,-0.0775228,-0.1117545,0.0363771,-0.0070771,-0.09842 76,-0.0274066,0.0098819,0.0803104,-0.0158563,-0.06979,-0.033417,0.0545 007,0.0437123,-0.0446976,0.0735359,-0.0760731|Polar=76.084357,4.909702 4,62.7739182,7.9233861,-2.9138682,48.0005029|PG=C01 [X(C6H10)]|NImag=0 ||0.72874200,-0.10524445,0.62100740,0.27180810,0.10040194,0.26484299,- 0.47446916,0.09153673,-0.17990707,0.74642397,0.08975456,-0.12822967,0. 01943050,-0.06420440,0.55009434,-0.18030522,0.02015425,-0.12908480,0.2 6474566,0.08400078,0.30441262,-0.01410487,0.03127479,-0.00157006,-0.10 533382,0.04175487,-0.00528878,0.47586620,0.01032969,-0.00607973,0.0018 3439,0.04756822,-0.19738439,-0.01002711,0.03348377,0.53327302,-0.00700 913,0.01140178,0.00601034,-0.00349539,-0.01237119,-0.07892881,0.067225 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