Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1320. 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\sl4911\Year 3\Phy Comp\Part 1\gauche\Gauche 3 B3YLP\gauche _3_B3YLP_Freq.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; ------------------- Gauche_3_B3YLP_Freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.71383 0.94452 -0.24276 C -0.66747 0.90787 0.45978 H 0.57379 1.34248 -1.26005 H 1.36594 1.65318 0.28277 H -1.01224 1.94576 0.57926 H -0.55321 0.49125 1.46808 C -1.70699 0.13048 -0.30167 C -2.34634 -0.95129 0.14562 H -1.93416 0.50219 -1.30333 H -3.09087 -1.4671 -0.45517 H -2.15199 -1.36015 1.13528 C 1.38377 -0.40039 -0.31746 C 2.58639 -0.68342 0.18463 H 0.81567 -1.18748 -0.81416 H 3.02219 -1.67596 0.10448 H 3.18581 0.06921 0.69404 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 0.713825 0.944522 -0.242761 2 6 0 -0.667475 0.907867 0.459784 3 1 0 0.573786 1.342480 -1.260046 4 1 0 1.365937 1.653178 0.282768 5 1 0 -1.012236 1.945755 0.579256 6 1 0 -0.553215 0.491248 1.468077 7 6 0 -1.706985 0.130479 -0.301674 8 6 0 -2.346340 -0.951295 0.145621 9 1 0 -1.934163 0.502195 -1.303334 10 1 0 -3.090868 -1.467097 -0.455170 11 1 0 -2.151995 -1.360151 1.135282 12 6 0 1.383767 -0.400386 -0.317464 13 6 0 2.586389 -0.683417 0.184628 14 1 0 0.815665 -1.187483 -0.814155 15 1 0 3.022190 -1.675955 0.104478 16 1 0 3.185805 0.069207 0.694041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550129 0.000000 3 H 1.101295 2.165048 0.000000 4 H 1.097098 2.172921 1.761905 0.000000 5 H 2.158116 1.100158 2.502487 2.414376 0.000000 6 H 2.176652 1.096942 3.072032 2.537357 1.765303 7 C 2.554693 1.504902 2.754876 3.478941 2.133997 8 C 3.620714 2.524632 3.970445 4.536859 3.218815 9 H 2.886574 2.208540 2.645328 3.838116 2.545184 10 H 4.509625 3.514318 4.687349 5.490335 4.127749 11 H 3.927269 2.793564 4.524565 4.709859 3.540795 12 C 1.504387 2.554062 2.140586 2.139561 3.471213 13 C 2.517805 3.632564 3.200298 2.637956 4.474191 14 H 2.209595 2.865853 2.580317 3.094413 3.885872 15 H 3.509420 4.518407 4.119169 3.722646 5.442315 16 H 2.784683 3.950442 3.501760 2.447454 4.599800 6 7 8 9 10 6 H 0.000000 7 C 2.143212 0.000000 8 C 2.654264 1.333822 0.000000 9 H 3.096426 1.092293 2.093321 0.000000 10 H 3.738139 2.119185 1.086887 2.436280 0.000000 11 H 2.468710 2.117747 1.088285 3.076139 1.849989 12 C 2.781199 3.136051 3.798901 3.577045 4.602086 13 C 3.589456 4.396815 4.940151 4.904599 5.766693 14 H 3.146515 2.891959 3.312888 3.264331 3.932945 15 H 4.397692 5.078707 5.417373 5.593899 6.142174 16 H 3.841552 4.993455 5.652151 5.512808 6.563348 11 12 13 14 15 11 H 0.000000 12 C 3.941223 0.000000 13 C 4.879958 1.333605 0.000000 14 H 3.554874 1.090396 2.094544 0.000000 15 H 5.285308 2.118854 1.086959 2.439517 0.000000 16 H 5.543452 2.119198 1.088689 3.077578 1.849309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713825 0.944522 -0.242761 2 6 0 -0.667475 0.907867 0.459784 3 1 0 0.573786 1.342480 -1.260046 4 1 0 1.365937 1.653178 0.282768 5 1 0 -1.012236 1.945755 0.579256 6 1 0 -0.553215 0.491248 1.468077 7 6 0 -1.706985 0.130479 -0.301674 8 6 0 -2.346340 -0.951295 0.145621 9 1 0 -1.934163 0.502195 -1.303334 10 1 0 -3.090868 -1.467097 -0.455170 11 1 0 -2.151995 -1.360151 1.135282 12 6 0 1.383767 -0.400386 -0.317464 13 6 0 2.586389 -0.683417 0.184628 14 1 0 0.815665 -1.187483 -0.814155 15 1 0 3.022190 -1.675955 0.104478 16 1 0 3.185805 0.069207 0.694041 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057716 1.8562635 1.6103301 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 215.6792610635 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. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.81D-12 3.60D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.86D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 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 -- -10.18778 -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 0.61595 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 5.066794 0.344350 0.365010 0.363186 -0.037634 -0.036372 2 C 0.344350 5.052026 -0.045820 -0.029086 0.359605 0.365763 3 H 0.365010 -0.045820 0.606817 -0.034637 -0.002237 0.005776 4 H 0.363186 -0.029086 -0.034637 0.596557 -0.003733 -0.002256 5 H -0.037634 0.359605 -0.002237 -0.003733 0.604318 -0.033752 6 H -0.036372 0.365763 0.005776 -0.002256 -0.033752 0.589717 7 C -0.046794 0.402617 -0.005499 0.004308 -0.034318 -0.039244 8 C -0.001487 -0.035079 0.000216 -0.000091 0.000964 -0.006400 9 H -0.001344 -0.058211 0.004442 -0.000071 -0.002071 0.005396 10 H -0.000124 0.005031 0.000004 0.000003 -0.000211 0.000060 11 H 0.000224 -0.012320 0.000022 -0.000008 0.000149 0.006851 12 C 0.395991 -0.046181 -0.036259 -0.039719 0.005399 -0.002275 13 C -0.034875 -0.000981 0.000224 -0.006152 -0.000035 0.001506 14 H -0.058080 -0.003506 -0.001114 0.005396 0.000061 0.000036 15 H 0.005046 -0.000119 -0.000217 0.000048 0.000003 -0.000046 16 H -0.012368 0.000134 0.000193 0.007215 -0.000015 0.000049 7 8 9 10 11 12 1 C -0.046794 -0.001487 -0.001344 -0.000124 0.000224 0.395991 2 C 0.402617 -0.035079 -0.058211 0.005031 -0.012320 -0.046181 3 H -0.005499 0.000216 0.004442 0.000004 0.000022 -0.036259 4 H 0.004308 -0.000091 -0.000071 0.000003 -0.000008 -0.039719 5 H -0.034318 0.000964 -0.002071 -0.000211 0.000149 0.005399 6 H -0.039244 -0.006400 0.005396 0.000060 0.006851 -0.002275 7 C 4.767295 0.684269 0.366366 -0.024837 -0.034785 -0.003544 8 C 0.684269 5.007558 -0.047392 0.364646 0.369255 0.000576 9 H 0.366366 -0.047392 0.612346 -0.008274 0.006123 -0.000439 10 H -0.024837 0.364646 -0.008274 0.568992 -0.043572 -0.000029 11 H -0.034785 0.369255 0.006123 -0.043572 0.570651 0.000022 12 C -0.003544 0.000576 -0.000439 -0.000029 0.000022 4.771145 13 C 0.000197 0.000122 -0.000007 0.000001 -0.000009 0.685401 14 H 0.008092 0.002269 0.000132 0.000036 0.000054 0.366789 15 H 0.000002 0.000002 0.000000 0.000000 0.000000 -0.026045 16 H 0.000009 -0.000001 0.000000 0.000000 0.000000 -0.034917 13 14 15 16 1 C -0.034875 -0.058080 0.005046 -0.012368 2 C -0.000981 -0.003506 -0.000119 0.000134 3 H 0.000224 -0.001114 -0.000217 0.000193 4 H -0.006152 0.005396 0.000048 0.007215 5 H -0.000035 0.000061 0.000003 -0.000015 6 H 0.001506 0.000036 -0.000046 0.000049 7 C 0.000197 0.008092 0.000002 0.000009 8 C 0.000122 0.002269 0.000002 -0.000001 9 H -0.000007 0.000132 0.000000 0.000000 10 H 0.000001 0.000036 0.000000 0.000000 11 H -0.000009 0.000054 0.000000 0.000000 12 C 0.685401 0.366789 -0.026045 -0.034917 13 C 5.009172 -0.045464 0.366551 0.367732 14 H -0.045464 0.593643 -0.007781 0.005910 15 H 0.366551 -0.007781 0.569431 -0.044167 16 H 0.367732 0.005910 -0.044167 0.577876 Mulliken charges: 1 1 C -0.311522 2 C -0.298223 3 H 0.143079 4 H 0.139040 5 H 0.143505 6 H 0.145189 7 C -0.044134 8 C -0.339427 9 H 0.123005 10 H 0.138275 11 H 0.137343 12 C -0.035917 13 C -0.343383 14 H 0.133529 15 H 0.137291 16 H 0.132350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029403 2 C -0.009529 7 C 0.078871 8 C -0.063808 12 C 0.097612 13 C -0.073742 APT charges: 1 1 C 0.129757 2 C 0.112985 3 H -0.050410 4 H -0.055221 5 H -0.066378 6 H -0.036791 7 C 0.059698 8 C -0.099533 9 H -0.012111 10 H 0.018839 11 H 0.019579 12 C 0.030903 13 C -0.088667 14 H 0.008775 15 H 0.015594 16 H 0.012981 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024126 2 C 0.009816 7 C 0.047587 8 C -0.061115 12 C 0.039678 13 C -0.060092 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= -0.0564 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= 0.6888 YYZ= -0.0976 XYZ= 1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0829 YYYY= -212.0989 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= 2.156792610635D+02 E-N=-9.733602569877D+02 KE= 2.322205818923D+02 Exact polarizability: 76.084 4.910 62.774 7.923 -2.914 48.000 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 --- -4.4003 -0.0005 0.0001 0.0004 7.2518 8.2814 Low frequencies --- 75.0341 103.1962 125.5608 Diagonal vibrational polarizability: 3.1667186 1.3945238 2.2300334 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 -- 75.0034 103.1840 125.5607 Red. masses -- 2.9176 2.0936 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 0.00 0.08 -0.04 0.03 0.06 0.02 0.02 0.06 0.14 2 6 0.01 0.09 -0.02 0.02 -0.07 -0.02 -0.07 0.10 -0.04 3 1 0.01 0.14 -0.02 0.05 0.19 0.07 0.16 0.14 0.15 4 1 0.04 0.02 0.00 0.00 0.00 0.14 0.01 -0.03 0.27 5 1 -0.01 0.09 -0.04 -0.05 -0.09 0.00 -0.14 0.10 -0.25 6 1 0.05 0.12 -0.01 0.02 -0.07 -0.02 -0.20 0.25 0.03 7 6 0.02 0.02 0.04 0.07 -0.12 -0.03 0.09 -0.08 -0.08 8 6 0.23 -0.11 0.02 -0.14 0.06 0.10 0.05 -0.02 0.04 9 1 -0.13 0.07 0.09 0.25 -0.28 -0.13 0.25 -0.30 -0.19 10 1 0.25 -0.17 0.06 -0.12 0.03 0.10 0.18 -0.17 0.01 11 1 0.40 -0.16 -0.03 -0.32 0.23 0.20 -0.11 0.20 0.16 12 6 -0.07 0.05 -0.11 0.07 0.08 -0.15 -0.08 0.01 0.08 13 6 -0.20 -0.12 0.11 -0.04 -0.02 0.06 -0.01 -0.07 -0.13 14 1 -0.03 0.16 -0.33 0.19 0.18 -0.44 -0.20 0.05 0.18 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 0.33 -0.16 -0.12 0.36 0.14 -0.12 -0.23 4 5 6 A A A Frequencies -- 262.2202 344.2179 402.6986 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 -0.03 0.05 -0.10 0.06 0.15 -0.04 -0.01 0.02 -0.05 2 6 0.09 -0.03 0.11 0.04 -0.09 -0.08 -0.03 0.13 0.03 3 1 -0.24 -0.09 -0.13 0.09 0.12 -0.05 -0.11 -0.16 -0.10 4 1 0.04 0.13 -0.30 -0.04 0.21 0.01 -0.03 0.16 -0.21 5 1 0.00 -0.08 0.22 -0.06 -0.14 0.11 -0.04 0.16 -0.29 6 1 0.21 -0.13 0.06 0.13 -0.22 -0.14 -0.01 0.43 0.15 7 6 0.17 -0.06 0.03 -0.06 -0.04 -0.03 -0.01 -0.04 0.15 8 6 -0.01 0.01 -0.06 -0.05 -0.03 0.03 -0.10 -0.09 -0.07 9 1 0.42 -0.13 -0.05 -0.29 0.09 0.07 0.05 -0.05 0.12 10 1 0.11 0.04 -0.22 -0.25 0.09 0.17 0.02 0.04 -0.32 11 1 -0.29 0.04 0.01 0.16 -0.14 -0.06 -0.33 -0.26 -0.09 12 6 -0.10 0.02 0.03 0.03 0.13 0.09 0.09 0.05 0.01 13 6 -0.10 0.02 0.00 0.02 -0.10 0.00 0.07 -0.09 0.00 14 1 -0.23 -0.04 0.26 -0.16 0.13 0.30 0.13 0.08 -0.09 15 1 -0.20 -0.04 0.20 -0.31 -0.24 0.09 -0.04 -0.12 -0.14 16 1 0.01 0.08 -0.22 0.32 -0.21 -0.19 0.15 -0.23 0.12 7 8 9 A A A Frequencies -- 463.3220 618.0718 689.5425 Red. masses -- 1.7934 1.4233 1.5159 Frc consts -- 0.2268 0.3204 0.4247 IR Inten -- 0.4020 4.6604 11.6008 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.02 0.03 0.03 0.01 -0.03 0.06 0.03 -0.04 2 6 0.09 0.03 -0.06 -0.04 0.02 0.02 0.06 0.01 -0.06 3 1 0.32 0.27 0.10 0.09 0.25 0.06 0.27 -0.07 -0.11 4 1 0.16 -0.21 0.29 0.01 -0.12 0.18 0.05 0.01 0.00 5 1 0.03 0.03 -0.24 0.10 0.05 0.16 0.10 -0.01 0.29 6 1 0.11 0.21 0.01 0.01 -0.10 -0.03 0.25 -0.24 -0.18 7 6 0.02 -0.06 0.08 -0.11 0.06 0.03 -0.09 0.03 0.04 8 6 -0.08 -0.06 -0.02 0.00 -0.03 0.00 -0.02 -0.04 0.00 9 1 -0.15 0.05 0.16 0.13 -0.17 -0.11 0.05 -0.17 -0.07 10 1 -0.21 0.20 -0.08 0.35 -0.33 -0.18 0.25 -0.23 -0.17 11 1 -0.07 -0.32 -0.13 -0.24 0.18 0.13 -0.23 0.07 0.09 12 6 -0.07 -0.05 -0.04 0.06 -0.01 -0.10 -0.07 -0.02 0.12 13 6 -0.07 0.08 0.00 0.02 -0.02 0.03 -0.01 0.02 -0.02 14 1 -0.15 -0.07 0.08 -0.06 -0.10 0.19 0.04 0.09 -0.17 15 1 0.05 0.12 0.21 -0.14 -0.12 0.43 0.19 0.14 -0.44 16 1 -0.16 0.26 -0.15 0.14 0.08 -0.26 -0.15 -0.06 0.25 10 11 12 A A A Frequencies -- 841.2850 850.6241 938.9316 Red. masses -- 2.0042 1.9447 1.3436 Frc consts -- 0.8357 0.8291 0.6979 IR Inten -- 2.5888 1.3290 39.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.09 0.03 0.09 -0.10 0.09 0.00 0.00 -0.01 2 6 -0.02 0.10 0.13 0.11 -0.11 0.00 0.00 0.00 0.01 3 1 -0.16 -0.22 -0.05 -0.21 -0.33 0.03 -0.01 0.04 0.01 4 1 0.35 0.23 -0.40 0.06 0.13 -0.19 0.00 -0.02 0.01 5 1 -0.13 0.05 0.22 0.34 0.02 -0.46 0.00 0.00 -0.03 6 1 -0.12 -0.02 0.09 -0.17 0.25 0.18 0.01 0.03 0.02 7 6 -0.06 -0.05 -0.10 -0.09 0.04 -0.01 0.00 0.00 0.00 8 6 -0.06 -0.06 -0.02 -0.02 -0.02 -0.02 -0.01 0.00 0.00 9 1 -0.09 0.00 -0.08 0.07 0.02 -0.05 0.02 0.02 0.00 10 1 -0.17 -0.21 0.24 0.13 -0.28 0.03 0.01 -0.06 0.02 11 1 0.16 0.10 0.01 0.03 0.18 0.05 0.05 0.02 -0.01 12 6 0.00 -0.07 -0.03 -0.02 0.12 0.00 0.02 0.01 -0.04 13 6 0.01 -0.04 -0.01 -0.07 0.06 -0.02 -0.07 -0.04 0.15 14 1 -0.13 0.05 -0.06 -0.13 0.19 0.02 0.00 -0.02 0.02 15 1 0.28 0.07 0.16 -0.24 -0.01 -0.05 0.29 0.18 -0.62 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 -- 940.3292 956.3449 976.6151 Red. masses -- 1.3474 1.4654 1.4585 Frc consts -- 0.7019 0.7897 0.8196 IR Inten -- 35.3758 2.5079 2.9410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.02 0.05 0.06 -0.04 0.10 -0.07 2 6 -0.01 -0.01 -0.01 -0.04 -0.08 -0.09 0.02 -0.10 0.02 3 1 -0.02 -0.01 0.00 -0.14 -0.19 -0.01 0.03 0.25 -0.01 4 1 -0.02 0.04 -0.01 -0.13 0.32 -0.11 -0.19 0.07 0.16 5 1 -0.04 -0.02 -0.03 -0.06 -0.08 -0.09 -0.12 -0.10 -0.34 6 1 -0.02 0.00 0.00 -0.20 -0.10 -0.08 0.15 0.29 0.17 7 6 0.04 -0.03 -0.01 0.00 0.04 0.05 -0.01 0.02 0.04 8 6 -0.11 0.10 0.07 0.08 0.03 0.04 -0.01 0.00 -0.06 9 1 -0.02 0.02 0.02 -0.09 -0.11 0.02 0.22 0.28 0.08 10 1 0.52 -0.38 -0.30 0.12 0.31 -0.26 -0.01 -0.27 0.17 11 1 0.46 -0.41 -0.26 -0.31 -0.13 0.05 0.14 0.35 0.06 12 6 0.00 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.05 0.04 13 6 0.01 -0.01 -0.01 0.00 -0.07 0.00 0.04 -0.06 -0.02 14 1 -0.02 0.02 -0.01 -0.22 0.17 -0.05 -0.08 0.01 0.01 15 1 0.05 0.00 0.06 0.36 0.07 0.17 0.31 0.05 0.06 16 1 -0.05 0.03 0.01 -0.26 0.23 -0.14 -0.21 0.08 0.09 16 17 18 A A A Frequencies -- 1031.0977 1041.2435 1043.1770 Red. masses -- 1.7602 1.0910 1.3590 Frc consts -- 1.1026 0.6969 0.8713 IR Inten -- 3.4441 5.6301 16.0713 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 -0.08 -0.02 -0.01 0.02 0.08 0.00 -0.06 2 6 -0.15 -0.08 0.05 0.01 0.02 -0.01 -0.08 -0.05 0.03 3 1 0.21 -0.02 -0.09 0.04 -0.10 -0.02 0.16 -0.02 -0.07 4 1 0.24 -0.12 -0.06 -0.08 0.03 0.04 0.08 -0.04 0.00 5 1 -0.35 -0.12 -0.12 0.00 0.01 0.02 -0.14 -0.06 -0.05 6 1 -0.22 0.00 0.09 0.11 0.00 -0.02 -0.15 0.03 0.07 7 6 0.06 -0.02 0.01 0.02 -0.02 -0.01 -0.05 0.05 0.05 8 6 0.03 0.04 0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 9 1 -0.31 0.39 0.25 -0.16 0.18 0.11 0.56 -0.34 -0.23 10 1 0.22 -0.03 -0.16 0.05 -0.11 0.00 -0.18 0.20 0.09 11 1 -0.25 0.19 0.13 -0.08 0.14 0.06 0.30 -0.22 -0.16 12 6 -0.01 0.00 0.01 -0.03 -0.01 0.06 -0.02 0.00 0.04 13 6 -0.02 0.05 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 14 1 0.04 -0.05 0.04 0.28 0.21 -0.64 0.14 0.09 -0.28 15 1 -0.18 0.00 -0.17 -0.10 -0.08 0.31 -0.10 -0.03 0.06 16 1 0.09 -0.11 0.09 0.15 0.14 -0.40 0.08 0.03 -0.13 19 20 21 A A A Frequencies -- 1111.6254 1164.1894 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 -0.01 0.11 -0.02 0.00 0.08 0.14 -0.04 0.01 0.03 2 6 0.08 -0.05 0.03 0.02 0.00 -0.13 0.04 -0.02 0.08 3 1 -0.44 0.39 0.15 -0.11 -0.24 0.02 0.35 -0.25 -0.12 4 1 0.21 -0.04 -0.09 0.09 0.23 -0.20 -0.01 0.00 0.01 5 1 0.10 -0.01 -0.19 -0.49 -0.19 0.03 -0.38 -0.14 -0.09 6 1 -0.26 0.08 0.12 0.15 -0.07 -0.16 0.56 0.33 0.17 7 6 -0.05 0.01 -0.06 0.00 0.03 0.10 -0.09 0.00 -0.11 8 6 0.03 0.00 0.04 -0.02 0.00 -0.04 0.05 0.02 0.05 9 1 -0.21 -0.18 -0.10 0.23 0.10 0.07 -0.07 -0.07 -0.14 10 1 0.09 0.13 -0.15 0.00 -0.15 0.07 0.10 0.19 -0.17 11 1 -0.18 -0.15 0.01 0.11 0.17 0.01 -0.13 -0.15 0.00 12 6 -0.05 -0.10 0.04 0.00 -0.11 -0.07 0.01 0.00 -0.03 13 6 0.03 0.03 0.01 -0.01 0.07 0.02 -0.01 0.01 0.00 14 1 0.28 -0.21 -0.16 0.17 -0.30 0.02 0.00 -0.03 0.03 15 1 -0.09 -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 -- 1278.1692 1332.7877 1337.1167 Red. masses -- 1.3003 1.2264 1.2311 Frc consts -- 1.2516 1.2836 1.2969 IR Inten -- 0.5013 1.6794 0.9811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.01 -0.01 0.03 0.02 0.00 0.02 0.00 2 6 0.05 0.01 -0.04 -0.02 -0.01 -0.02 0.02 -0.01 0.03 3 1 -0.18 0.13 0.10 0.11 -0.05 -0.03 0.18 -0.11 -0.07 4 1 0.57 -0.48 -0.18 0.13 0.00 -0.09 -0.09 0.08 0.04 5 1 -0.46 -0.16 -0.02 0.22 0.07 -0.01 -0.01 -0.02 -0.01 6 1 0.00 -0.05 -0.06 -0.03 -0.03 -0.03 -0.14 0.01 0.06 7 6 -0.02 0.01 0.03 -0.01 0.01 -0.05 0.01 -0.01 0.05 8 6 0.00 0.01 -0.01 0.00 -0.05 0.06 0.00 0.04 -0.06 9 1 0.01 -0.04 0.00 0.39 0.48 0.03 -0.38 -0.45 -0.01 10 1 0.03 -0.03 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 11 1 0.02 0.06 0.01 -0.17 -0.23 0.03 0.16 0.22 -0.02 12 6 0.00 0.10 0.04 0.02 0.04 0.02 0.04 0.04 0.02 13 6 0.01 -0.06 -0.01 -0.05 -0.04 -0.03 -0.06 -0.03 -0.04 14 1 0.04 0.09 0.02 0.46 -0.34 0.13 0.47 -0.35 0.15 15 1 0.19 0.02 0.11 0.02 -0.01 0.01 -0.04 -0.01 -0.02 16 1 -0.11 0.08 -0.05 -0.21 0.12 -0.08 -0.26 0.14 -0.08 25 26 27 A A A Frequencies -- 1360.6810 1377.3398 1472.8906 Red. masses -- 1.3156 1.3649 1.1755 Frc consts -- 1.4351 1.5256 1.5025 IR Inten -- 1.5369 8.4876 1.5379 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.02 -0.09 0.09 0.05 0.03 0.00 0.00 2 6 -0.13 -0.01 -0.03 -0.07 -0.06 -0.01 -0.03 -0.01 0.02 3 1 -0.49 0.17 0.18 0.36 -0.19 -0.13 -0.11 -0.16 -0.04 4 1 0.05 0.03 -0.03 0.46 -0.20 -0.23 -0.05 -0.05 0.15 5 1 0.21 0.09 -0.01 0.53 0.14 -0.08 -0.04 0.00 -0.17 6 1 0.71 0.12 -0.07 0.08 0.03 0.01 0.16 -0.09 -0.05 7 6 -0.01 -0.03 0.01 0.01 -0.03 0.03 0.05 0.07 0.00 8 6 0.01 0.03 -0.01 0.00 0.02 -0.02 0.01 0.02 -0.02 9 1 -0.04 -0.07 0.00 -0.08 -0.10 0.03 -0.14 -0.16 -0.05 10 1 0.01 0.14 -0.10 0.00 0.06 -0.04 -0.09 -0.36 0.40 11 1 0.13 0.12 -0.01 0.12 0.13 0.00 -0.32 -0.34 -0.09 12 6 0.00 0.01 0.02 -0.04 -0.01 -0.03 -0.05 0.03 -0.02 13 6 -0.01 -0.01 -0.01 0.03 0.00 0.02 -0.02 0.00 -0.01 14 1 0.13 -0.08 0.03 -0.10 0.03 -0.04 0.11 -0.12 0.03 15 1 0.00 0.00 -0.03 0.14 0.03 0.11 0.31 0.11 0.18 16 1 -0.08 0.04 -0.01 0.21 -0.14 0.04 0.23 -0.23 0.05 28 29 30 A A A Frequencies -- 1479.4763 1509.2080 1515.1724 Red. masses -- 1.1904 1.1075 1.1158 Frc consts -- 1.5352 1.4863 1.5092 IR Inten -- 1.6002 9.4420 2.2404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 -0.01 -0.07 0.02 0.00 -0.05 0.01 2 6 -0.03 -0.02 0.01 0.00 0.03 0.05 -0.01 -0.04 -0.06 3 1 0.09 0.12 0.03 0.31 0.41 0.15 0.18 0.32 0.12 4 1 0.15 -0.01 -0.17 -0.07 0.34 -0.43 -0.01 0.22 -0.33 5 1 0.06 0.02 -0.15 -0.06 0.04 -0.40 0.02 -0.09 0.53 6 1 0.14 -0.06 -0.04 0.09 -0.38 -0.14 -0.07 0.51 0.19 7 6 0.04 0.05 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 8 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 9 1 -0.10 -0.12 -0.03 0.01 -0.01 0.00 -0.06 -0.03 0.00 10 1 -0.06 -0.26 0.28 0.01 0.04 -0.04 -0.02 -0.12 0.13 11 1 -0.22 -0.24 -0.07 0.04 0.03 0.01 -0.11 -0.10 -0.03 12 6 0.07 -0.05 0.02 -0.02 0.01 0.00 -0.01 0.01 0.00 13 6 0.03 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 14 1 -0.15 0.15 -0.04 0.05 -0.03 -0.01 0.03 -0.01 -0.01 15 1 -0.45 -0.17 -0.26 0.12 0.05 0.08 0.09 0.04 0.06 16 1 -0.33 0.33 -0.07 0.10 -0.09 0.01 0.07 -0.07 0.00 31 32 33 A A A Frequencies -- 1731.8604 1732.9743 3011.9694 Red. masses -- 4.4554 4.4664 1.0671 Frc consts -- 7.8733 7.9029 5.7037 IR Inten -- 6.8854 6.1271 26.2985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.05 0.04 -0.01 0.01 0.04 -0.06 2 6 -0.04 -0.05 0.00 -0.02 -0.01 0.00 0.01 -0.02 0.00 3 1 0.04 -0.01 0.00 -0.06 0.09 0.02 0.13 -0.32 0.85 4 1 -0.02 0.03 -0.03 0.13 -0.13 -0.01 -0.19 -0.20 -0.17 5 1 -0.10 -0.06 -0.04 -0.01 0.00 -0.03 -0.07 0.22 0.02 6 1 0.13 0.11 0.04 0.06 0.01 0.00 0.00 0.00 -0.02 7 6 0.22 0.33 -0.08 0.05 0.08 -0.02 0.00 0.00 0.00 8 6 -0.18 -0.29 0.11 -0.04 -0.07 0.03 0.00 0.00 0.00 9 1 -0.28 -0.21 -0.21 -0.06 -0.05 -0.05 0.00 0.00 -0.01 10 1 -0.11 0.13 -0.41 -0.03 0.03 -0.09 0.00 0.00 0.00 11 1 0.34 0.24 0.27 0.08 0.05 0.06 0.00 0.00 0.00 12 6 -0.08 0.03 -0.03 0.35 -0.15 0.13 0.00 0.00 0.00 13 6 0.07 -0.02 0.03 -0.32 0.09 -0.13 0.00 0.00 0.00 14 1 0.05 -0.08 -0.01 -0.17 0.37 0.02 -0.01 -0.01 0.00 15 1 -0.05 -0.08 -0.04 0.21 0.34 0.19 0.00 -0.01 0.00 16 1 -0.05 0.11 0.01 0.20 -0.45 -0.03 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3022.9957 3072.8601 3082.1474 Red. masses -- 1.0657 1.0943 1.0970 Frc consts -- 5.7377 6.0878 6.1398 IR Inten -- 36.1527 26.1176 25.4660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 -0.04 -0.05 -0.02 -0.01 -0.03 2 6 0.02 -0.06 -0.04 0.01 -0.03 0.02 -0.02 0.05 -0.06 3 1 -0.03 0.08 -0.21 0.02 -0.09 0.20 0.02 -0.08 0.20 4 1 -0.02 -0.03 -0.02 0.51 0.56 0.42 0.23 0.24 0.18 5 1 -0.28 0.84 0.08 -0.08 0.23 0.03 0.09 -0.26 -0.04 6 1 0.05 -0.16 0.35 -0.04 0.14 -0.33 0.09 -0.32 0.77 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.02 0.01 -0.02 0.05 -0.03 0.05 -0.13 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.01 -0.04 -0.05 -0.03 -0.02 -0.02 -0.02 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 -- 3131.6873 3149.8743 3156.8543 Red. masses -- 1.0849 1.0616 1.0647 Frc consts -- 6.2689 6.2058 6.2518 IR Inten -- 30.3389 19.6832 5.8955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.03 -0.04 -0.03 0.00 0.00 0.00 5 1 0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 6 1 0.02 -0.05 0.12 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.03 -0.07 0.00 0.00 0.00 0.00 0.01 -0.02 8 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.05 0.03 9 1 0.20 -0.33 0.88 0.00 0.00 -0.01 0.04 -0.06 0.17 10 1 -0.14 -0.09 -0.12 0.00 0.00 0.00 0.41 0.28 0.34 11 1 0.02 -0.03 0.08 0.00 0.00 0.00 -0.15 0.28 -0.70 12 6 0.00 0.00 0.00 0.02 0.03 0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.05 -0.01 0.02 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 -0.27 -0.38 -0.24 -0.03 -0.04 -0.02 15 1 0.00 0.00 0.00 -0.22 0.53 0.05 0.01 -0.02 0.00 16 1 0.00 0.00 0.00 -0.33 -0.44 -0.29 0.02 0.02 0.02 40 41 42 A A A Frequencies -- 3158.8724 3231.8405 3235.0906 Red. masses -- 1.0882 1.1153 1.1159 Frc consts -- 6.3975 6.8632 6.8807 IR Inten -- 5.9407 22.3113 21.7226 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 1 0.01 -0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.03 0.03 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.08 9 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.02 0.03 -0.09 10 1 0.03 0.02 0.02 0.00 0.00 0.00 -0.53 -0.37 -0.42 11 1 -0.01 0.02 -0.05 0.00 0.00 0.00 -0.11 0.24 -0.56 12 6 -0.04 -0.05 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 13 6 0.04 0.01 0.02 0.00 0.09 0.03 0.00 0.00 0.00 14 1 0.43 0.59 0.38 -0.07 -0.10 -0.06 0.00 0.00 0.00 15 1 -0.09 0.22 0.02 0.32 -0.72 -0.06 0.00 0.00 0.00 16 1 -0.27 -0.35 -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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 253.98244 972.244101120.72749 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) 89.50545 (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) 579.39 666.62 889.27 992.10 1210.42 1223.86 1350.91 1352.92 1375.97 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 2491.76 2493.36 4333.55 4349.41 4421.15 4434.52 4505.79 4531.96 4542.00 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 0.756 Vibration 8 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.692254D-51 -51.159734 -117.799642 Total V=0 0.280634D+15 14.448141 33.268074 Vib (Bot) 0.125772D-63 -63.900418 -147.136149 Vib (Bot) 1 0.274785D+01 0.438993 1.010819 Vib (Bot) 2 0.198771D+01 0.298352 0.686981 Vib (Bot) 3 0.162542D+01 0.210965 0.485764 Vib (Bot) 4 0.739908D+00 -0.130822 -0.301229 Vib (Bot) 5 0.537996D+00 -0.269221 -0.619904 Vib (Bot) 6 0.441729D+00 -0.354844 -0.817059 Vib (Bot) 7 0.366095D+00 -0.436406 -1.004862 Vib (Bot) 8 0.237089D+00 -0.625088 -1.439318 Vib (V=0) 0.509868D+02 1.707458 3.931566 Vib (V=0) 1 0.329297D+01 0.517588 1.191790 Vib (V=0) 2 0.254963D+01 0.406477 0.935947 Vib (V=0) 3 0.220058D+01 0.342538 0.788722 Vib (V=0) 4 0.139301D+01 0.143954 0.331466 Vib (V=0) 5 0.123447D+01 0.091479 0.210638 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 -0.000000688 -0.000006052 -0.000001717 2 6 -0.000000022 -0.000005327 -0.000006147 3 1 0.000000222 0.000003695 -0.000002003 4 1 -0.000001584 0.000002449 0.000001315 5 1 -0.000000339 0.000002748 -0.000001962 6 1 -0.000000480 0.000002123 0.000001908 7 6 0.000002994 -0.000007496 0.000006244 8 6 0.000001508 0.000003158 -0.000012822 9 1 0.000000247 0.000002456 -0.000004665 10 1 0.000000441 -0.000001331 -0.000000324 11 1 -0.000000502 0.000000659 0.000001064 12 6 0.000002822 0.000000304 0.000010518 13 6 -0.000007583 -0.000001313 -0.000000174 14 1 -0.000000241 -0.000000459 0.000000924 15 1 0.000002937 0.000001855 0.000003890 16 1 0.000000267 0.000002530 0.000003950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012822 RMS 0.000003805 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 1.34893 0.00000 0.00000 -0.00003 -0.00003 1.34890 Y1 1.78489 -0.00001 0.00000 -0.00011 -0.00012 1.78477 Z1 -0.45875 0.00000 0.00000 0.00005 0.00006 -0.45869 X2 -1.26134 0.00000 0.00000 -0.00002 -0.00003 -1.26137 Y2 1.71562 -0.00001 0.00000 0.00001 0.00001 1.71562 Z2 0.86887 -0.00001 0.00000 0.00005 0.00005 0.86892 X3 1.08430 0.00000 0.00000 -0.00003 -0.00002 1.08428 Y3 2.53692 0.00000 0.00000 -0.00019 -0.00020 2.53672 Z3 -2.38114 0.00000 0.00000 0.00001 0.00002 -2.38113 X4 2.58125 0.00000 0.00000 -0.00004 -0.00004 2.58121 Y4 3.12405 0.00000 0.00000 -0.00004 -0.00005 3.12401 Z4 0.53435 0.00000 0.00000 -0.00003 -0.00002 0.53434 X5 -1.91285 0.00000 0.00000 0.00006 0.00006 -1.91279 Y5 3.67694 0.00000 0.00000 0.00005 0.00005 3.67699 Z5 1.09464 0.00000 0.00000 -0.00002 -0.00002 1.09462 X6 -1.04542 0.00000 0.00000 -0.00006 -0.00007 -1.04550 Y6 0.92832 0.00000 0.00000 0.00008 0.00008 0.92840 Z6 2.77426 0.00000 0.00000 0.00009 0.00009 2.77435 X7 -3.22573 0.00000 0.00000 -0.00004 -0.00004 -3.22577 Y7 0.24657 -0.00001 0.00000 0.00009 0.00008 0.24665 Z7 -0.57008 0.00001 0.00000 0.00002 0.00001 -0.57007 X8 -4.43394 0.00000 0.00000 0.00001 0.00000 -4.43394 Y8 -1.79769 0.00000 0.00000 -0.00001 -0.00001 -1.79770 Z8 0.27518 -0.00001 0.00000 -0.00017 -0.00018 0.27500 X9 -3.65504 0.00000 0.00000 -0.00009 -0.00008 -3.65512 Y9 0.94901 0.00000 0.00000 0.00029 0.00028 0.94930 Z9 -2.46294 0.00000 0.00000 0.00009 0.00008 -2.46286 X10 -5.84089 0.00000 0.00000 -0.00001 -0.00001 -5.84090 Y10 -2.77241 0.00000 0.00000 0.00006 0.00006 -2.77235 Z10 -0.86015 0.00000 0.00000 -0.00021 -0.00022 -0.86037 X11 -4.06668 0.00000 0.00000 0.00004 0.00002 -4.06666 Y11 -2.57031 0.00000 0.00000 -0.00014 -0.00014 -2.57045 Z11 2.14537 0.00000 0.00000 -0.00022 -0.00023 2.14514 X12 2.61494 0.00000 0.00000 -0.00007 -0.00007 2.61487 Y12 -0.75662 0.00000 0.00000 -0.00013 -0.00014 -0.75676 Z12 -0.59992 0.00001 0.00000 0.00025 0.00026 -0.59966 X13 4.88757 -0.00001 0.00000 0.00012 0.00012 4.88768 Y13 -1.29147 0.00000 0.00000 0.00006 0.00005 -1.29142 Z13 0.34890 0.00000 0.00000 -0.00013 -0.00010 0.34879 X14 1.54138 0.00000 0.00000 -0.00024 -0.00024 1.54115 Y14 -2.24402 0.00000 0.00000 -0.00027 -0.00028 -2.24430 Z14 -1.53853 0.00000 0.00000 0.00065 0.00066 -1.53787 X15 5.71111 0.00000 0.00000 0.00020 0.00019 5.71131 Y15 -3.16710 0.00000 0.00000 0.00009 0.00008 -3.16702 Z15 0.19743 0.00000 0.00000 0.00002 0.00004 0.19748 X16 6.02030 0.00000 0.00000 0.00025 0.00024 6.02054 Y16 0.13078 0.00000 0.00000 0.00026 0.00025 0.13103 Z16 1.31155 0.00000 0.00000 -0.00054 -0.00052 1.31103 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-1.948687D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-144|Freq|RB3LYP|6-31G(d)|C6H10|SL4911|28-No v-2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Gauche_3_B3YLP_Freq ||0,1|C,0.713825,0.94452198,-0.24276066|C,-0.66747472,0.90786668,0.459 78377|H,0.57378649,1.34247979,-1.26004589|H,1.36593682,1.65317822,0.28 276771|H,-1.01223594,1.94575541,0.57925612|H,-0.5532147,0.49124826,1.4 6807716|C,-1.70698509,0.13047916,-0.30167362|C,-2.34633953,-0.95129488 ,0.14562073|H,-1.93416272,0.50219494,-1.3033336|H,-3.0908679,-1.467097 36,-0.45516972|H,-2.15199464,-1.36015071,1.13528249|C,1.38376726,-0.40 038553,-0.31746439|C,2.58638913,-0.68341686,0.18462788|H,0.81566511,-1 .18748293,-0.81415515|H,3.02219002,-1.67595543,0.10447808|H,3.18580514 ,0.06920653,0.69404062||Version=EM64W-G09RevD.01|State=1-A|HF=-234.611 3293|RMSD=8.744e-009|RMSF=3.805e-006|ZeroPoint=0.142636|Thermal=0.1498 652|Dipole=-0.0595124,0.1407248,-0.0303144|DipoleDeriv=0.1091078,0.033 4774,-0.013966,-0.012892,0.09923,-0.0350597,-0.0838067,-0.0661141,0.18 09321,0.139505,-0.0686776,-0.011238,-0.0105754,0.0931033,0.0087069,-0. 0261089,0.0552147,0.1063471,0.0041573,0.0622637,-0.0385606,0.0868925,- 0.0209781,0.0661636,0.0063962,0.077615,-0.1344089,-0.109655,-0.1083663 ,-0.0406562,-0.0392735,-0.0614984,-0.0482661,-0.0312547,-0.0778858,0.0 054901,-0.082903,0.0441299,0.0091393,0.0459856,-0.1698996,-0.0396618,- 0.0170131,-0.0473771,0.05367,-0.0040819,-0.0235104,-0.0111076,-0.02527 78,0.0174854,0.0874028,-0.0167057,0.0319327,-0.1237777,0.0094208,0.158 5631,0.0864682,0.1784005,0.0728995,-0.0705655,0.2354162,-0.0376757,0.0 96773,-0.2025171,0.075334,0.1332387,0.0832004,-0.1534639,-0.0658723,0. 1052159,-0.0615355,0.0573812,0.0583269,-0.0334474,-0.0420473,-0.038746 3,0.0158563,0.0708081,-0.0745931,0.0616734,-0.1105154,0.0102594,-0.099 3314,-0.0775231,-0.1117546,0.0363766,-0.0070772,-0.098428,-0.0274067,0 .0098821,0.0803102,-0.0158561,-0.0697903,-0.0334168,0.0545004,0.043712 4,-0.0446982,0.0735361,-0.0760728,0.0531891,-0.0328692,0.1331467,-0.18 12858,0.1358487,0.0502003,0.1277653,0.0508533,-0.0963273,-0.1244723,0. 0275076,0.1079119,0.0658423,0.0713877,0.1093426,0.1144041,0.116981,-0. 2129167,0.0316554,-0.0527778,-0.0742328,-0.0348676,-0.0606747,-0.05866 65,-0.0809334,-0.0510187,0.0553432,0.0147804,0.0589552,-0.0329009,0.09 8567,-0.0842403,-0.0293356,-0.0447301,-0.0374914,0.116241,0.0129167,-0 .0253946,-0.0578819,-0.0707984,-0.045933,-0.0818319,-0.0709259,-0.0613 013,0.0719589|Polar=76.0843902,4.9097054,62.7739493,7.9233952,-2.91387 41,48.0004671|PG=C01 [X(C6H10)]|NImag=0||0.47586608,0.03348386,0.53327 195,0.06722514,0.01409451,0.54391260,-0.13910171,-0.00934065,0.0318914 6,0.43699139,0.00217861,-0.07473609,-0.00198294,-0.02148111,0.55995178 ,0.03784242,0.00223898,-0.09910870,0.03303671,-0.03478273,0.55875264,- 0.04899138,0.00928859,-0.03367009,0.00094881,-0.01176918,0.03044669,0. 05830100,0.00946580,-0.08162875,0.08151853,-0.00107497,-0.00010048,0.0 0135078,-0.01478899,0.08625502,-0.03200513,0.07812524,-0.25959032,0.00 000526,0.00617205,-0.01643618,0.03216956,-0.08950955,0.28437898,-0.138 80652,-0.09844109,-0.07572630,-0.01942198,-0.01712550,-0.01511319,-0.0 0254364,-0.00205655,-0.00212467,0.15389707,-0.09673315,-0.15517553,-0. 07933623,0.00048348,-0.00042041,0.00019980,0.00747063,0.00820268,0.005 14552,0.10418179,0.17019104,-0.07584829,-0.08015235,-0.11209866,0.0118 6533,0.01024019,0.00784987,-0.01803482,-0.02000396,-0.01458791,0.08092 378,0.08915982,0.11745931,-0.01333071,0.02977745,0.00437721,-0.0672349 0,0.07379375,0.00538368,0.00133212,-0.00042427,-0.00022253,0.00093471, 0.00014110,-0.00092013,0.08130934,-0.00095101,0.00096467,0.00077117,0. 07702978,-0.27138617,-0.02205547,0.00019403,0.00025602,-0.00048057,0.0 0041017,0.00081648,0.00017794,-0.07920378,0.29698103,0.00751453,-0.015 43124,-0.00262597,0.00581373,-0.02337119,-0.05455153,-0.00077823,-0.00 032859,0.00031461,-0.00072213,0.00036832,0.00068504,-0.00828203,0.0267 0166,0.05304655,0.00149839,-0.01103496,0.02870461,-0.05137718,0.010856 59,-0.02593051,-0.00557346,0.00002663,0.00329594,0.00108927,-0.0001250 5,-0.00075760,-0.00146966,0.00349601,-0.00937073,0.05905953,0.00034025 ,-0.00021534,-0.00002691,0.01140857,-0.09150362,0.09256372,-0.00014404 ,0.00096720,-0.00048412,-0.00013790,-0.00022598,0.00021500,0.00288427, -0.01123972,0.02879766,-0.00931024,0.09463741,0.00001833,0.00517800,-0 .01380190,-0.02696031,0.09019888,-0.26531250,0.00287066,0.00011345,-0. 00020734,0.00023006,0.00006330,0.00057687,0.00011025,-0.00089615,0.004 30532,0.02854654,-0.09990288,0.28921809,-0.02804235,-0.01878222,-0.011 95281,-0.13583053,-0.04700475,-0.05408158,0.00206020,0.00045194,-0.001 46975,-0.00389687,0.00028237,0.00191859,0.00649062,0.00109724,0.004854 52,-0.00383568,-0.00244298,-0.00306849,0.40822844,-0.00945812,-0.00229 636,0.00373660,-0.04555937,-0.11522207,-0.03204764,-0.00008790,-0.0000 6372,-0.00084903,0.00029327,0.00079404,-0.00057646,-0.02621094,-0.0188 4831,-0.01778379,0.00961293,0.00689216,0.00696565,0.27237984,0.6141859 6,0.00662391,0.00956632,0.01261221,-0.05081849,-0.02981060,-0.12897817 ,0.00112565,0.00076778,0.00049560,0.00544855,0.00030827,-0.00180081,-0 .00211776,-0.00110164,-0.00083899,-0.02273584,-0.01744200,-0.01731627, 0.05877932,-0.19829607,0.57055499,-0.00012254,-0.00105721,-0.00178842, -0.00916518,-0.02328424,0.00551464,-0.00015746,-0.00008556,0.00026753, -0.00082048,0.00005429,0.00038881,-0.00175635,-0.00102351,-0.00120906, 0.00053642,0.00042084,0.00154461,-0.18327706,-0.20391981,0.05656127,0. 42188158,0.00251578,-0.00089396,-0.00240639,-0.01547574,-0.01456315,0. 00378285,-0.00010369,0.00000099,0.00018357,-0.00050683,0.00035938,0.00 050406,-0.00068190,0.00044630,-0.00031383,0.00140105,0.00084666,0.0008 6920,-0.20288626,-0.38889992,0.14273595,0.31440267,0.60593439,-0.00148 032,-0.00194022,-0.00232373,-0.00821747,-0.01269766,0.01109501,-0.0001 0995,-0.00018235,0.00042753,-0.00112776,-0.00004509,0.00067069,-0.0021 1901,-0.00292200,-0.00129000,-0.00006112,-0.00126576,0.00120724,0.0554 4042,0.14092403,-0.15832510,0.11406093,-0.17800582,0.58806320,0.001783 91,0.00094664,-0.00101028,-0.00281382,0.00764574,-0.01985443,-0.000315 94,-0.00033591,0.00084273,0.00022811,-0.00010454,0.00036874,0.00052291 ,-0.00051295,0.00025738,-0.00207054,-0.00304387,-0.00230008,-0.0613437 1,0.01270333,-0.05795051,0.00736180,-0.00747132,0.01472391,0.05499056, 0.00032730,0.00038908,-0.00030394,-0.00455069,0.00733147,-0.01538487,0 .00005697,-0.00000359,0.00040046,0.00018637,-0.00010717,0.00005011,0.0 0102810,0.00079580,0.00066248,-0.00327966,-0.00088605,-0.00164783,0.01 131028,-0.08168264,0.08395002,0.00489548,-0.00633725,0.02722503,-0.006 28680,0.08183953,0.00044651,0.00008289,0.00014960,-0.00242364,0.007052 41,-0.01376077,-0.00069727,-0.00019847,0.00063982,-0.00011081,-0.00012 745,0.00029549,0.00033128,-0.00026123,0.00048795,-0.00244200,-0.001931 71,-0.00049099,-0.05570747,0.08664085,-0.27794635,-0.00424097,0.003647 40,-0.00783039,0.06435006,-0.09682456,0.29593343,0.00080976,0.00092785 ,0.00068056,0.00755690,-0.00699044,-0.00178127,-0.00007378,0.00000138, 0.00001843,0.00027171,0.00006594,-0.00012191,-0.00194708,-0.00140660,- 0.00071891,0.00012778,0.00026268,0.00024502,-0.00736410,-0.00573014,-0 .01015586,-0.17729072,-0.10052175,-0.11510332,-0.00340184,0.00360072,0 .00264713,0.18248216,-0.00089671,-0.00164300,-0.00149407,-0.00593019,0 .00311063,0.00611673,0.00004288,-0.00000763,0.00008448,-0.00071852,0.0 0000166,0.00037198,0.00073044,0.00037911,0.00019369,0.00015903,0.00013 563,-0.00013438,-0.01889535,-0.00943234,-0.01652772,-0.09859805,-0.110 08118,-0.06695169,0.00374213,-0.00187621,-0.00187965,0.11219492,0.1122 0814,-0.00028175,-0.00068481,-0.00020984,-0.00321643,0.00448753,0.0012 8173,-0.00006170,-0.00001554,0.00004055,-0.00013379,-0.00003289,0.0000 6796,0.00089473,0.00061891,0.00066594,0.00031655,0.00004515,0.00042488 ,0.00949154,0.00717928,0.00949998,-0.11751778,-0.06988900,-0.14583303, 0.00241487,-0.00217375,0.00004382,0.12553903,0.07364239,0.14496670,-0. 00030525,-0.00076936,-0.00031991,-0.00355024,0.00369375,0.00366594,-0. 00003704,0.00000245,-0.00004359,-0.00020046,-0.00001204,0.00014384,0.0 0069061,0.00078639,-0.00000760,0.00007192,0.00012027,-0.00042595,0.007 17199,-0.00660976,0.01424634,-0.05672086,0.00967444,-0.05601896,0.0051 5108,-0.00736087,-0.00206105,-0.00094157,0.00805668,-0.01752219,0.0486 0878,0.00006338,0.00062586,0.00021695,0.00513534,-0.00174454,-0.000468 23,0.00017504,0.00006948,-0.00024287,0.00015806,0.00001783,-0.00015524 ,-0.00059018,-0.00042565,-0.00017055,-0.00063326,0.00001612,-0.0009323 5,0.00473680,-0.00591741,0.02565814,0.00835064,-0.08724297,0.09579591, -0.00735579,0.00061452,0.00386905,-0.00246369,0.00731047,-0.01310451,- 0.00755957,0.08663513,0.00017391,0.00041765,0.00038034,0.00163123,-0.0 0331745,-0.00024265,-0.00012981,-0.00005181,-0.00001812,0.00016995,-0. 00002371,-0.00009711,-0.00035448,-0.00046047,0.00013411,0.00069727,0.0 0051299,0.00066939,-0.00341736,0.00419936,-0.00816424,-0.05379449,0.09 853920,-0.28596483,-0.00194477,0.00395385,0.00240867,-0.00132789,0.006 61589,-0.01089566,0.05836780,-0.11044451,0.30177926,-0.10533371,0.0475 6794,-0.00349546,-0.02017193,0.02938563,0.00235881,-0.00516538,0.00809 775,-0.00169338,0.00889023,-0.01835802,-0.00098767,-0.00530893,0.00049 312,0.00249133,0.00241080,-0.00015962,-0.00137658,0.00007133,0.0021677 1,0.00053670,0.00029543,-0.00021451,0.00006140,-0.00009633,0.00007035, -0.00011087,-0.00012301,0.00010061,0.00002360,0.00002333,0.00001476,-0 .00004301,0.74642294,0.04175459,-0.19738383,-0.01237102,0.01032443,0.0 0347577,-0.00373182,0.00737257,-0.01173463,0.00024002,0.01019342,-0.02 263003,-0.00075765,-0.00291391,0.00103299,0.00143751,-0.00134903,0.000 27003,0.00074521,0.00073111,0.00156291,0.00078137,-0.00026386,-0.00118 231,-0.00047512,-0.00017660,0.00004082,-0.00020479,0.00002140,-0.00033 664,-0.00005861,-0.00017329,0.00016146,0.00021241,-0.06420286,0.550094 09,-0.00528881,-0.01002696,-0.07892876,0.00641234,-0.01344058,-0.00050 505,-0.01496763,0.02942742,0.00399592,0.00767869,-0.01629691,-0.000984 25,0.00310073,0.00009116,-0.00067143,0.00018535,-0.00109813,0.00056394 ,-0.00048603,0.00053875,-0.00010223,0.00041003,-0.00056134,0.00015660, 0.00008952,0.00008156,0.00012185,0.00011616,-0.00007065,-0.00007375,-0 .00016684,0.00008548,0.00013257,0.26474398,0.08400086,0.30441115,-0.01 410488,0.01032965,-0.00700908,0.00211563,0.00028419,-0.00138097,0.0004 1211,-0.00019897,0.00098719,0.00090165,-0.00176713,0.00045805,-0.00018 205,-0.00015739,0.00019105,-0.00021989,-0.00007053,0.00034105,-0.00005 903,0.00003993,0.00031719,-0.00016134,0.00005845,-0.00004201,0.0000169 4,-0.00001026,0.00000500,0.00002542,-0.00005682,-0.00000225,-0.0000139 8,0.00000080,0.00002121,-0.47446819,0.08975356,-0.18030385,0.72874138, 0.03127477,-0.00607968,0.01140174,-0.00028598,-0.00416952,0.00153122,0 .00216736,-0.00329170,0.00034040,0.00107684,0.00158674,0.00101814,0.00 139007,0.00009783,-0.00081082,0.00011383,0.00031756,-0.00048377,-0.000 86866,-0.00076176,-0.00034098,0.00006705,0.00086567,0.00027184,0.00007 532,-0.00003994,0.00001855,0.00003881,0.00011758,-0.00001463,0.0001038 4,-0.00004952,-0.00010750,0.09153571,-0.12822953,0.02015371,-0.1052432 7,0.62100782,-0.00157006,0.00183440,0.00601031,0.00198056,-0.00060097, -0.00054988,0.00077509,-0.00121079,0.00057444,0.00103601,-0.00009690,- 0.00001393,0.00033770,-0.00037881,0.00015819,-0.00067776,0.00007245,0. 00049043,-0.00010060,-0.00028192,0.00006194,-0.00010057,0.00024252,-0. 00004836,0.00008061,-0.00001198,0.00006259,0.00004455,-0.00000573,0.00 003925,-0.00002617,-0.00003462,0.00005166,-0.17990569,0.01942994,-0.12 908399,0.27180639,0.10040230,0.26484149,0.00898163,0.01039868,0.006290 28,0.00079131,-0.00074718,0.00001905,0.00034905,-0.00046421,-0.0003215 9,-0.00084979,0.00315797,-0.00000296,0.00017141,-0.00022436,-0.0001947 3,-0.00012839,-0.00000487,0.00010034,-0.00037662,0.00045720,0.00005846 ,-0.00054652,-0.00034572,0.00000959,-0.00007790,0.00002976,-0.00001971 ,-0.00012185,0.00007034,0.00004797,0.00004641,-0.00001335,-0.00005994, -0.12610874,-0.09794653,-0.06947113,-0.01278240,-0.02242203,-0.0154515 1,0.13293852,-0.01550074,-0.01830795,-0.01399114,-0.00084338,0.0003482 7,0.00033107,-0.00011194,0.00079232,0.00069430,0.00307529,-0.00443828, -0.00006943,0.00014851,0.00015507,0.00009447,0.00014530,0.00002204,-0. 00016287,-0.00022134,-0.00022726,-0.00007958,-0.00001262,0.00075876,0. 00022948,0.00017087,-0.00008664,0.00009362,-0.00000325,0.00008474,-0.0 0000898,0.00004136,-0.00005841,-0.00002985,-0.10058504,-0.19966544,-0. 09398701,0.00562838,0.00788288,0.00333934,0.10608376,0.21053217,-0.001 07214,-0.00052908,0.00192979,-0.00061542,0.00023891,0.00037601,0.00054 322,-0.00091486,0.00024737,-0.00032476,-0.00024626,0.00168647,0.000013 21,0.00012507,-0.00002232,0.00014083,-0.00005791,-0.00021647,-0.000351 57,-0.00043165,0.00015128,-0.00007282,0.00061338,-0.00000346,-0.000035 78,0.00002633,-0.00007106,-0.00005311,0.00003513,-0.00001180,0.0001326 9,-0.00006759,-0.00013701,-0.06944362,-0.09190700,-0.10134637,-0.00770 899,-0.01046479,-0.00107834,0.08166694,0.10321111,0.09526982,-0.000635 65,-0.00002057,-0.00717559,0.00039516,-0.00001067,-0.00006889,-0.00113 372,0.00164008,0.00004994,0.00012568,-0.00001340,0.00019580,-0.0000392 8,-0.00004630,0.00008950,-0.00007403,-0.00012114,0.00010740,0.00006644 ,0.00005275,0.00006066,-0.00002701,-0.00002926,-0.00005781,0.00002163, -0.00000307,0.00001494,-0.00003051,-0.00001096,0.00000588,-0.00000592, -0.00000155,0.00001857,-0.00843148,0.02897808,0.00317155,-0.09576285,0 .10080764,-0.00067349,-0.00040148,-0.00103280,0.00331706,0.09739512,0. 00182243,0.00233370,-0.00260046,0.00029266,-0.00075702,0.00044908,-0.0 0007878,0.00042455,0.00012813,-0.00013507,0.00054969,0.00011624,0.0002 7731,-0.00001068,-0.00010576,-0.00003227,-0.00002443,0.00001224,0.0000 1409,-0.00007010,-0.00019720,0.00006052,0.00003292,0.00006744,0.000009 42,0.00000824,0.00002501,0.00000333,0.00003844,0.00000489,0.00000475,- 0.00000892,-0.00001633,0.00023616,-0.00265232,-0.00145177,0.10437208,- 0.29552815,-0.02633239,-0.00074122,0.00071383,0.00214840,-0.11487725,0 .30933189,-0.00636413,-0.00405125,0.00986341,-0.00086608,0.00234591,-0 .00035627,0.00146557,-0.00158204,-0.00018524,0.00019233,0.00033636,0.0 0002828,-0.00080039,0.00005842,0.00028458,0.00006643,0.00007350,-0.000 09991,0.00021518,0.00016265,0.00016622,-0.00003727,-0.00013566,-0.0000 3319,-0.00004922,0.00000180,-0.00004795,-0.00000258,-0.00002811,-0.000 00686,-0.00000488,0.00001842,0.00000728,-0.00577092,0.01269965,0.00357 498,0.00059528,-0.02808799,-0.04128965,0.00333885,0.00196242,-0.005595 93,0.00216669,0.02825718,0.03265194,-0.00016506,-0.00327460,0.00297870 ,-0.00013173,0.00057480,-0.00005709,0.00058852,-0.00025659,0.00024406, 0.00020131,0.00127577,0.00041045,-0.00018277,0.00001915,0.00007137,-0. 00004529,-0.00000169,0.00001716,-0.00006306,-0.00013091,0.00002042,-0. 00002970,0.00018459,0.00004146,0.00004314,-0.00001398,0.00001888,0.000 02071,0.00000955,0.00000173,0.00001120,-0.00001743,-0.00000819,-0.0129 0637,-0.02210309,-0.01522406,-0.13445851,-0.09983128,-0.07755505,-0.00 188464,0.00301764,-0.00613573,0.00853791,0.00877186,0.00585513,0.14046 434,0.00031297,0.00077520,0.00277361,-0.00013219,0.00038516,-0.0000934 9,0.00031643,-0.00013775,0.00005198,-0.00045375,0.00047786,-0.00013839 ,-0.00014601,-0.00001475,0.00005996,-0.00004688,-0.00000966,0.00001429 ,0.00009790,-0.00001318,0.00002794,-0.00000664,-0.00004433,-0.00002803 ,-0.00000566,0.00000004,-0.00000194,-0.00000115,-0.00000941,0.00000455 ,0.00000097,-0.00000344,0.00000028,0.00385029,0.00717667,0.00255441,-0 .10296266,-0.19372627,-0.09636684,0.00271175,0.00149389,-0.00177918,-0 .01531157,-0.01438164,-0.01203127,0.11177620,0.19803161,0.00406590,0.0 0127792,-0.00617039,0.00048121,-0.00073178,0.00044643,-0.00094694,0.00 081999,-0.00008973,-0.00029597,0.00062405,0.00026267,0.00026754,0.0000 1200,-0.00008205,0.00002202,-0.00007107,-0.00001079,-0.00006390,-0.000 08062,-0.00007007,0.00001356,0.00019389,0.00003182,0.00001725,-0.00000 472,0.00000429,-0.00002603,0.00003169,0.00000012,0.00004055,-0.0000235 0,-0.00004366,-0.00738861,-0.01004095,-0.00126119,-0.07827524,-0.09482 740,-0.10022615,-0.00600993,-0.00162693,0.00882200,-0.00122220,-0.0005 0471,0.00103830,0.08932078,0.10495213,0.09734840||0.00000069,0.0000060 5,0.00000172,0.00000002,0.00000533,0.00000615,-0.00000022,-0.00000369, 0.00000200,0.00000158,-0.00000245,-0.00000132,0.00000034,-0.00000275,0 .00000196,0.00000048,-0.00000212,-0.00000191,-0.00000299,0.00000750,-0 .00000624,-0.00000151,-0.00000316,0.00001282,-0.00000025,-0.00000246,0 .00000466,-0.00000044,0.00000133,0.00000032,0.00000050,-0.00000066,-0. 00000106,-0.00000282,-0.00000030,-0.00001052,0.00000758,0.00000131,0.0 0000017,0.00000024,0.00000046,-0.00000092,-0.00000294,-0.00000185,-0.0 0000389,-0.00000027,-0.00000253,-0.00000395|||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 2 minutes 51.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 10:07:46 2013.