Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1932. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\AN NYGAUCHE1ST 631 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.34634 -0.9513 0.14562 H 2.15199 -1.36015 1.13528 H 3.09087 -1.4671 -0.45517 C 1.70698 0.13048 -0.30167 H 1.93416 0.50219 -1.30333 C 0.66747 0.90787 0.45978 H 0.55321 0.49125 1.46808 H 1.01224 1.94576 0.57926 C -0.71383 0.94452 -0.24276 H -1.36594 1.65318 0.28277 H -0.57379 1.34248 -1.26005 C -1.38377 -0.40039 -0.31747 H -0.81567 -1.18748 -0.81416 C -2.58639 -0.68342 0.18463 H -3.02219 -1.67596 0.10448 H -3.1858 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 2.346339 -0.951295 0.145621 2 1 0 2.151994 -1.360151 1.135283 3 1 0 3.090867 -1.467098 -0.455170 4 6 0 1.706984 0.130479 -0.301674 5 1 0 1.934161 0.502194 -1.303334 6 6 0 0.667474 0.907867 0.459784 7 1 0 0.553214 0.491249 1.468077 8 1 0 1.012236 1.945755 0.579256 9 6 0 -0.713825 0.944523 -0.242761 10 1 0 -1.365937 1.653178 0.282768 11 1 0 -0.573787 1.342481 -1.260045 12 6 0 -1.383767 -0.400385 -0.317465 13 1 0 -0.815665 -1.187482 -0.814157 14 6 0 -2.586388 -0.683418 0.184628 15 1 0 -3.022188 -1.675957 0.104479 16 1 0 -3.185803 0.069205 0.694043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088285 0.000000 3 H 1.086888 1.849989 0.000000 4 C 1.333823 2.117748 2.119185 0.000000 5 H 2.093321 3.076139 2.436280 1.092293 0.000000 6 C 2.524633 2.793565 3.514318 1.504902 2.208541 7 H 2.654265 2.468710 3.738139 2.143212 3.096426 8 H 3.218815 3.540795 4.127749 2.133996 2.545184 9 C 3.620714 3.927270 4.509625 2.554693 2.886572 10 H 4.536858 4.709859 5.490335 3.478941 3.838115 11 H 3.970446 4.524566 4.687350 2.754876 2.645328 12 C 3.798900 3.941222 4.602085 3.136050 3.577042 13 H 3.312888 3.554874 3.932944 2.891957 3.264329 14 C 4.940149 4.879957 5.766691 4.396813 4.904597 15 H 5.417371 5.285305 6.142171 5.078704 5.593896 16 H 5.652148 5.543449 6.563345 4.993453 5.512806 6 7 8 9 10 6 C 0.000000 7 H 1.096942 0.000000 8 H 1.100157 1.765302 0.000000 9 C 1.550129 2.176652 2.158116 0.000000 10 H 2.172920 2.537356 2.414376 1.097097 0.000000 11 H 2.165047 3.072031 2.502486 1.101294 1.761904 12 C 2.554061 2.781199 3.471212 1.504387 2.139560 13 H 2.865853 3.146515 3.885871 2.209595 3.094413 14 C 3.632563 3.589455 4.474190 2.517806 2.637956 15 H 4.518406 4.397690 5.442315 3.509420 3.722646 16 H 3.950440 3.841549 4.599799 2.784683 2.447454 11 12 13 14 15 11 H 0.000000 12 C 2.140586 0.000000 13 H 2.580317 1.090396 0.000000 14 C 3.200298 1.333605 2.094543 0.000000 15 H 4.119170 2.118854 2.439517 1.086959 0.000000 16 H 3.501759 2.119197 3.077578 1.088689 1.849310 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 2.346339 -0.951295 0.145621 2 1 0 2.151994 -1.360151 1.135283 3 1 0 3.090867 -1.467098 -0.455170 4 6 0 1.706984 0.130479 -0.301674 5 1 0 1.934161 0.502194 -1.303334 6 6 0 0.667474 0.907867 0.459784 7 1 0 0.553214 0.491249 1.468077 8 1 0 1.012236 1.945755 0.579256 9 6 0 -0.713825 0.944523 -0.242761 10 1 0 -1.365937 1.653178 0.282768 11 1 0 -0.573787 1.342481 -1.260045 12 6 0 -1.383767 -0.400385 -0.317465 13 1 0 -0.815665 -1.187482 -0.814157 14 6 0 -2.586388 -0.683418 0.184628 15 1 0 -3.022188 -1.675957 0.104479 16 1 0 -3.185803 0.069205 0.694043 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057644 1.8562647 1.6103309 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 215.6792754634 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. 15 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= 5.96D-15 8.64D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 258 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 2.23505 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 5.007559 0.369255 0.364646 0.684269 -0.047392 -0.035079 2 H 0.369255 0.570651 -0.043572 -0.034785 0.006123 -0.012320 3 H 0.364646 -0.043572 0.568992 -0.024837 -0.008274 0.005031 4 C 0.684269 -0.034785 -0.024837 4.767296 0.366366 0.402617 5 H -0.047392 0.006123 -0.008274 0.366366 0.612346 -0.058211 6 C -0.035079 -0.012320 0.005031 0.402617 -0.058211 5.052025 7 H -0.006400 0.006851 0.000060 -0.039244 0.005396 0.365763 8 H 0.000964 0.000149 -0.000211 -0.034318 -0.002071 0.359605 9 C -0.001487 0.000224 -0.000124 -0.046794 -0.001344 0.344350 10 H -0.000091 -0.000008 0.000003 0.004308 -0.000071 -0.029086 11 H 0.000216 0.000022 0.000004 -0.005499 0.004442 -0.045820 12 C 0.000576 0.000022 -0.000029 -0.003544 -0.000439 -0.046181 13 H 0.002269 0.000054 0.000036 0.008092 0.000132 -0.003506 14 C 0.000122 -0.000009 0.000001 0.000197 -0.000007 -0.000981 15 H 0.000002 0.000000 0.000000 0.000002 0.000000 -0.000119 16 H -0.000001 0.000000 0.000000 0.000009 0.000000 0.000134 7 8 9 10 11 12 1 C -0.006400 0.000964 -0.001487 -0.000091 0.000216 0.000576 2 H 0.006851 0.000149 0.000224 -0.000008 0.000022 0.000022 3 H 0.000060 -0.000211 -0.000124 0.000003 0.000004 -0.000029 4 C -0.039244 -0.034318 -0.046794 0.004308 -0.005499 -0.003544 5 H 0.005396 -0.002071 -0.001344 -0.000071 0.004442 -0.000439 6 C 0.365763 0.359605 0.344350 -0.029086 -0.045820 -0.046181 7 H 0.589717 -0.033752 -0.036372 -0.002256 0.005776 -0.002275 8 H -0.033752 0.604318 -0.037634 -0.003733 -0.002237 0.005399 9 C -0.036372 -0.037634 5.066793 0.363186 0.365010 0.395991 10 H -0.002256 -0.003733 0.363186 0.596557 -0.034637 -0.039719 11 H 0.005776 -0.002237 0.365010 -0.034637 0.606817 -0.036259 12 C -0.002275 0.005399 0.395991 -0.039719 -0.036259 4.771146 13 H 0.000036 0.000061 -0.058080 0.005396 -0.001114 0.366789 14 C 0.001506 -0.000035 -0.034875 -0.006152 0.000224 0.685401 15 H -0.000046 0.000003 0.005046 0.000048 -0.000217 -0.026045 16 H 0.000049 -0.000015 -0.012368 0.007215 0.000193 -0.034917 13 14 15 16 1 C 0.002269 0.000122 0.000002 -0.000001 2 H 0.000054 -0.000009 0.000000 0.000000 3 H 0.000036 0.000001 0.000000 0.000000 4 C 0.008092 0.000197 0.000002 0.000009 5 H 0.000132 -0.000007 0.000000 0.000000 6 C -0.003506 -0.000981 -0.000119 0.000134 7 H 0.000036 0.001506 -0.000046 0.000049 8 H 0.000061 -0.000035 0.000003 -0.000015 9 C -0.058080 -0.034875 0.005046 -0.012368 10 H 0.005396 -0.006152 0.000048 0.007215 11 H -0.001114 0.000224 -0.000217 0.000193 12 C 0.366789 0.685401 -0.026045 -0.034917 13 H 0.593643 -0.045464 -0.007781 0.005910 14 C -0.045464 5.009172 0.366551 0.367732 15 H -0.007781 0.366551 0.569431 -0.044167 16 H 0.005910 0.367732 -0.044167 0.577877 Mulliken charges: 1 1 C -0.339427 2 H 0.137343 3 H 0.138275 4 C -0.044134 5 H 0.123005 6 C -0.298223 7 H 0.145189 8 H 0.143505 9 C -0.311522 10 H 0.139040 11 H 0.143079 12 C -0.035917 13 H 0.133529 14 C -0.343383 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 -0.063808 4 C 0.078871 6 C -0.009529 9 C -0.029403 12 C 0.097611 14 C -0.073742 APT charges: 1 1 C -0.099533 2 H 0.019579 3 H 0.018839 4 C 0.059698 5 H -0.012111 6 C 0.112985 7 H -0.036791 8 H -0.066377 9 C 0.129756 10 H -0.055221 11 H -0.050409 12 C 0.030904 13 H 0.008774 14 C -0.088667 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 -0.061115 4 C 0.047587 6 C 0.009816 9 C 0.024126 12 C 0.039678 14 C -0.060092 Electronic spatial extent (au): = 790.1882 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= -3.9399 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= -787.0827 YYYY= -212.0990 ZZZZ= -92.1656 XXXY= -9.6280 XXXZ= -24.4500 YYYX= 3.9227 YYYZ= 1.4200 ZZZX= -1.1601 ZZZY= -2.1085 XXYY= -153.7126 XXZZ= -148.1177 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= 0.5420 ZZXY= -3.0970 N-N= 2.156792754634D+02 E-N=-9.733602868790D+02 KE= 2.322205829991D+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 --- -4.4066 -0.0012 -0.0008 -0.0006 7.2524 8.2777 Low frequencies --- 75.0345 103.1968 125.5601 Diagonal vibrational polarizability: 3.1667295 1.3945206 2.2300250 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 -- 75.0038 103.1847 125.5600 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 0.23 0.11 -0.02 0.14 0.06 0.10 0.05 0.02 -0.04 2 1 0.40 0.16 0.03 0.32 0.23 0.20 -0.11 -0.20 -0.16 3 1 0.25 0.17 -0.06 0.12 0.03 0.10 0.18 0.17 -0.01 4 6 0.02 -0.02 -0.04 -0.07 -0.12 -0.03 0.09 0.08 0.08 5 1 -0.13 -0.07 -0.09 -0.25 -0.28 -0.13 0.25 0.30 0.19 6 6 0.01 -0.09 0.02 -0.02 -0.07 -0.02 -0.07 -0.10 0.04 7 1 0.05 -0.12 0.01 -0.02 -0.07 -0.02 -0.20 -0.25 -0.03 8 1 -0.01 -0.09 0.04 0.05 -0.09 0.00 -0.14 -0.10 0.25 9 6 0.00 -0.08 0.04 -0.03 0.06 0.02 0.02 -0.06 -0.14 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 6 -0.07 -0.05 0.11 -0.07 0.08 -0.15 -0.08 -0.01 -0.08 13 1 -0.03 -0.16 0.33 -0.19 0.18 -0.44 -0.20 -0.05 -0.18 14 6 -0.20 0.12 -0.11 0.04 -0.02 0.06 -0.01 0.07 0.13 15 1 -0.27 0.15 -0.06 0.01 0.01 -0.06 -0.09 0.10 0.22 16 1 -0.25 0.24 -0.33 0.16 -0.12 0.36 0.14 0.12 0.23 4 5 6 A A A Frequencies -- 262.2200 344.2181 402.6982 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 -0.01 -0.01 0.06 -0.05 0.03 -0.03 -0.10 0.09 0.07 2 1 -0.29 -0.04 -0.01 0.16 0.14 0.06 -0.33 0.26 0.09 3 1 0.11 -0.04 0.22 -0.25 -0.09 -0.17 0.02 -0.04 0.32 4 6 0.17 0.06 -0.03 -0.06 0.04 0.03 -0.01 0.04 -0.15 5 1 0.42 0.13 0.05 -0.29 -0.09 -0.07 0.05 0.05 -0.12 6 6 0.09 0.03 -0.11 0.04 0.09 0.08 -0.03 -0.13 -0.03 7 1 0.21 0.13 -0.06 0.13 0.22 0.14 -0.01 -0.43 -0.15 8 1 0.00 0.08 -0.22 -0.06 0.14 -0.11 -0.04 -0.16 0.29 9 6 -0.03 -0.05 0.10 0.06 -0.15 0.04 -0.01 -0.02 0.05 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 6 -0.10 -0.02 -0.03 0.03 -0.13 -0.09 0.09 -0.05 -0.01 13 1 -0.23 0.04 -0.26 -0.16 -0.13 -0.30 0.13 -0.08 0.09 14 6 -0.10 -0.02 0.00 0.02 0.10 0.00 0.07 0.09 0.00 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 -- 463.3214 618.0718 689.5422 Red. masses -- 1.7934 1.4233 1.5159 Frc consts -- 0.2268 0.3204 0.4247 IR Inten -- 0.4020 4.6605 11.6008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.02 0.00 -0.03 0.00 -0.02 0.04 0.00 2 1 -0.07 0.32 0.13 0.24 0.18 0.13 -0.23 -0.07 -0.09 3 1 -0.21 -0.20 0.08 -0.35 -0.33 -0.18 0.25 0.23 0.17 4 6 0.02 0.06 -0.08 0.11 0.06 0.03 -0.09 -0.03 -0.04 5 1 -0.15 -0.05 -0.16 -0.13 -0.17 -0.11 0.05 0.17 0.07 6 6 0.09 -0.03 0.06 0.04 0.02 0.02 0.06 -0.01 0.06 7 1 0.11 -0.21 -0.01 -0.01 -0.10 -0.03 0.25 0.24 0.18 8 1 0.03 -0.03 0.24 -0.10 0.05 0.16 0.10 0.01 -0.29 9 6 0.12 -0.02 -0.03 -0.03 0.01 -0.03 0.06 -0.03 0.04 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 6 -0.07 0.05 0.04 -0.06 -0.01 -0.10 -0.07 0.02 -0.12 13 1 -0.15 0.07 -0.08 0.06 -0.10 0.19 0.04 -0.09 0.17 14 6 -0.07 -0.08 0.00 -0.02 -0.02 0.03 -0.01 -0.02 0.02 15 1 0.05 -0.12 -0.21 0.14 -0.12 0.43 0.19 -0.14 0.44 16 1 -0.16 -0.26 0.15 -0.14 0.08 -0.26 -0.15 0.06 -0.25 10 11 12 A A A Frequencies -- 841.2847 850.6230 938.9319 Red. masses -- 2.0042 1.9448 1.3436 Frc consts -- 0.8357 0.8291 0.6979 IR Inten -- 2.5889 1.3289 39.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.02 -0.02 0.02 0.02 -0.01 0.00 0.00 2 1 0.16 -0.10 -0.01 0.03 -0.18 -0.05 0.05 -0.02 0.01 3 1 -0.17 0.21 -0.24 0.13 0.28 -0.03 0.01 0.06 -0.02 4 6 -0.06 0.05 0.10 -0.09 -0.04 0.01 0.00 0.00 0.00 5 1 -0.09 0.00 0.08 0.07 -0.02 0.05 0.02 -0.02 0.00 6 6 -0.02 -0.10 -0.13 0.11 0.11 0.00 0.00 0.00 -0.01 7 1 -0.12 0.02 -0.09 -0.17 -0.25 -0.18 0.01 -0.03 -0.02 8 1 -0.13 -0.05 -0.22 0.34 -0.02 0.46 0.00 0.00 0.03 9 6 0.15 -0.09 -0.03 0.09 0.10 -0.09 0.00 0.00 0.01 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 6 0.00 0.07 0.03 -0.02 -0.12 0.00 0.02 -0.01 0.04 13 1 -0.13 -0.05 0.06 -0.13 -0.19 -0.02 0.00 0.02 -0.02 14 6 0.01 0.04 0.01 -0.07 -0.06 0.02 -0.07 0.04 -0.15 15 1 0.28 -0.07 -0.16 -0.24 0.01 0.05 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 -- 940.3302 956.3448 976.6147 Red. masses -- 1.3474 1.4654 1.4585 Frc consts -- 0.7019 0.7897 0.8196 IR Inten -- 35.3766 2.5079 2.9410 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 0.07 -0.08 0.03 0.04 0.01 0.00 -0.06 2 1 -0.46 -0.41 -0.26 0.31 -0.13 0.05 -0.14 0.35 0.06 3 1 -0.52 -0.38 -0.30 -0.12 0.31 -0.26 0.01 -0.27 0.17 4 6 -0.04 -0.03 -0.01 0.00 0.04 0.05 0.01 0.02 0.04 5 1 0.02 0.02 0.02 0.09 -0.11 0.02 -0.22 0.28 0.08 6 6 0.01 -0.01 -0.01 0.04 -0.08 -0.09 -0.02 -0.10 0.02 7 1 0.02 0.00 0.00 0.20 -0.10 -0.08 -0.15 0.29 0.17 8 1 0.04 -0.02 -0.03 0.06 -0.08 -0.09 0.12 -0.10 -0.34 9 6 0.00 0.02 0.00 -0.02 0.05 0.06 0.04 0.10 -0.07 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 6 0.00 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.05 0.04 13 1 0.02 0.02 -0.01 0.22 0.17 -0.05 0.08 0.01 0.01 14 6 -0.01 -0.01 -0.01 0.00 -0.07 0.00 -0.04 -0.06 -0.02 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 -- 1031.0976 1041.2439 1043.1767 Red. masses -- 1.7601 1.0910 1.3589 Frc consts -- 1.1025 0.6969 0.8713 IR Inten -- 3.4444 5.6274 16.0737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 2 1 0.25 0.19 0.13 0.08 0.14 0.06 0.30 0.22 0.16 3 1 -0.22 -0.03 -0.16 -0.05 -0.11 0.00 -0.18 -0.20 -0.09 4 6 -0.06 -0.02 0.01 -0.02 -0.02 -0.01 -0.05 -0.05 -0.05 5 1 0.31 0.39 0.25 0.16 0.18 0.11 0.56 0.34 0.23 6 6 0.15 -0.08 0.05 -0.01 0.02 -0.01 -0.08 0.05 -0.03 7 1 0.22 0.00 0.09 -0.11 0.00 -0.02 -0.15 -0.03 -0.07 8 1 0.35 -0.12 -0.12 0.00 0.01 0.02 -0.14 0.06 0.05 9 6 -0.14 -0.01 -0.08 0.02 -0.01 0.02 0.08 0.00 0.06 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 6 0.01 0.00 0.01 0.03 -0.01 0.06 -0.02 0.00 -0.04 13 1 -0.04 -0.05 0.04 -0.28 0.21 -0.64 0.14 -0.09 0.28 14 6 0.02 0.05 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.01 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 -- 1111.6245 1164.1891 1248.8228 Red. masses -- 1.5181 1.8531 1.3996 Frc consts -- 1.1052 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 0.00 0.04 -0.02 0.00 0.04 0.05 -0.02 -0.05 2 1 0.18 -0.15 0.01 0.11 -0.17 -0.01 -0.13 0.15 0.00 3 1 -0.09 0.13 -0.15 0.00 0.15 -0.07 0.10 -0.19 0.17 4 6 0.05 0.01 -0.06 0.00 -0.03 -0.10 -0.09 0.00 0.11 5 1 0.21 -0.18 -0.10 0.23 -0.10 -0.07 -0.07 0.07 0.14 6 6 -0.08 -0.05 0.03 0.02 0.00 0.13 0.04 0.02 -0.08 7 1 0.26 0.08 0.12 0.15 0.07 0.16 0.56 -0.33 -0.17 8 1 -0.10 -0.01 -0.19 -0.49 0.19 -0.03 -0.38 0.14 0.09 9 6 0.01 0.11 -0.02 0.00 -0.08 -0.14 -0.04 -0.01 -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 6 0.05 -0.10 0.04 0.00 0.11 0.07 0.01 0.00 0.03 13 1 -0.28 -0.21 -0.16 0.17 0.30 -0.02 0.00 0.03 -0.03 14 6 -0.03 0.03 0.01 -0.01 -0.07 -0.02 -0.01 -0.01 0.00 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 -- 1278.1684 1332.7875 1337.1165 Red. masses -- 1.3003 1.2264 1.2311 Frc consts -- 1.2516 1.2836 1.2969 IR Inten -- 0.5013 1.6796 0.9809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.05 0.06 0.00 0.04 -0.06 2 1 0.02 -0.06 -0.01 0.17 -0.23 0.03 -0.16 0.22 -0.02 3 1 0.03 0.03 0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 4 6 -0.02 -0.01 -0.03 0.01 0.01 -0.05 -0.01 -0.01 0.05 5 1 0.01 0.04 0.00 -0.39 0.48 0.03 0.38 -0.45 -0.01 6 6 0.05 -0.01 0.04 0.02 -0.01 -0.02 -0.02 -0.01 0.03 7 1 0.00 0.05 0.06 0.03 -0.03 -0.03 0.14 0.01 0.06 8 1 -0.46 0.16 0.02 -0.22 0.07 -0.01 0.01 -0.02 -0.01 9 6 -0.05 0.05 -0.01 0.01 0.03 0.02 0.00 0.02 0.00 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 6 0.00 -0.10 -0.04 -0.02 0.04 0.02 -0.04 0.04 0.02 13 1 0.04 -0.09 -0.02 -0.46 -0.34 0.13 -0.47 -0.35 0.15 14 6 0.01 0.06 0.01 0.05 -0.04 -0.03 0.06 -0.03 -0.04 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 -- 1360.6798 1377.3388 1472.8906 Red. masses -- 1.3156 1.3649 1.1755 Frc consts -- 1.4351 1.5256 1.5025 IR Inten -- 1.5368 8.4876 1.5379 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.00 0.02 -0.02 -0.01 0.02 -0.02 2 1 0.13 -0.12 0.01 -0.12 0.13 0.00 0.32 -0.34 -0.09 3 1 0.01 -0.14 0.10 0.00 0.06 -0.04 0.09 -0.36 0.40 4 6 -0.01 0.03 -0.01 -0.01 -0.03 0.03 -0.05 0.07 0.00 5 1 -0.04 0.07 0.00 0.08 -0.10 0.03 0.14 -0.16 -0.05 6 6 -0.13 0.01 0.03 0.07 -0.06 -0.01 0.03 -0.01 0.02 7 1 0.71 -0.12 0.07 -0.08 0.03 0.01 -0.16 -0.09 -0.05 8 1 0.21 -0.09 0.01 -0.53 0.14 -0.08 0.04 0.00 -0.17 9 6 0.08 0.03 -0.02 0.09 0.09 0.05 -0.03 0.00 0.00 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 6 0.00 -0.01 -0.02 0.04 -0.01 -0.03 0.05 0.03 -0.02 13 1 0.13 0.08 -0.03 0.10 0.03 -0.04 -0.11 -0.12 0.03 14 6 -0.01 0.01 0.01 -0.03 0.00 0.02 0.02 0.00 -0.01 15 1 0.00 0.00 0.03 -0.14 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 -- 1479.4762 1509.2072 1515.1717 Red. masses -- 1.1904 1.1075 1.1158 Frc consts -- 1.5352 1.4863 1.5092 IR Inten -- 1.6001 9.4419 2.2405 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 2 1 -0.22 0.24 0.07 0.04 -0.03 -0.01 0.11 -0.10 -0.03 3 1 -0.06 0.26 -0.28 0.01 -0.04 0.04 0.02 -0.12 0.13 4 6 0.04 -0.05 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 5 1 -0.10 0.12 0.03 0.01 0.01 0.00 0.06 -0.03 0.00 6 6 -0.03 0.02 -0.01 0.00 -0.03 -0.05 0.01 -0.04 -0.06 7 1 0.14 0.06 0.04 0.09 0.38 0.14 0.07 0.51 0.19 8 1 0.06 -0.02 0.15 -0.06 -0.04 0.40 -0.02 -0.09 0.53 9 6 -0.04 -0.01 -0.01 -0.01 0.07 -0.02 0.00 -0.05 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 6 0.07 0.05 -0.02 -0.02 -0.01 0.00 0.01 0.01 0.00 13 1 -0.15 -0.15 0.04 0.05 0.03 0.01 -0.03 -0.01 -0.01 14 6 0.03 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 15 1 -0.45 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 -- 1731.8589 1732.9748 3011.9787 Red. masses -- 4.4554 4.4663 1.0671 Frc consts -- 7.8733 7.9029 5.7037 IR Inten -- 6.8861 6.1264 26.2966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.29 -0.11 -0.04 0.07 -0.03 0.00 0.00 0.00 2 1 0.34 -0.24 -0.27 0.08 -0.05 -0.06 0.00 0.00 0.00 3 1 -0.11 -0.13 0.41 -0.03 -0.03 0.09 0.00 0.00 0.00 4 6 0.22 -0.33 0.08 0.05 -0.08 0.02 0.00 0.00 0.00 5 1 -0.28 0.21 0.21 -0.06 0.05 0.05 0.00 0.00 -0.01 6 6 -0.04 0.05 0.00 -0.02 0.01 0.00 -0.01 -0.02 0.00 7 1 0.13 -0.11 -0.04 0.06 -0.01 0.00 0.00 0.00 -0.02 8 1 -0.10 0.06 0.04 -0.01 0.00 0.03 0.07 0.22 0.02 9 6 0.01 0.01 0.00 -0.05 -0.04 0.01 -0.01 0.04 -0.06 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 6 -0.08 -0.03 0.03 0.35 0.15 -0.13 0.00 0.00 0.00 13 1 0.05 0.08 0.01 -0.17 -0.37 -0.02 0.01 -0.01 0.00 14 6 0.07 0.02 -0.03 -0.32 -0.09 0.13 0.00 0.00 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 -- 3023.0004 3072.8643 3082.1524 Red. masses -- 1.0657 1.0943 1.0970 Frc consts -- 5.7378 6.0878 6.1398 IR Inten -- 36.1543 26.1166 25.4661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.02 -0.01 -0.02 0.05 0.03 0.05 -0.13 6 6 -0.02 -0.06 -0.04 -0.01 -0.03 0.02 0.02 0.05 -0.06 7 1 -0.05 -0.16 0.35 0.04 0.14 -0.33 -0.09 -0.32 0.77 8 1 0.28 0.84 0.08 0.08 0.23 0.03 -0.09 -0.26 -0.04 9 6 0.00 -0.01 0.02 0.04 -0.04 -0.05 0.02 -0.01 -0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.01 0.04 -0.05 -0.03 0.02 -0.02 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3131.6907 3149.8729 3156.8518 Red. masses -- 1.0849 1.0616 1.0647 Frc consts -- 6.2689 6.2058 6.2518 IR Inten -- 30.3392 19.6840 5.8952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.05 -0.03 2 1 -0.02 -0.03 0.08 0.00 0.00 0.00 -0.15 -0.28 0.70 3 1 0.14 -0.09 -0.12 0.00 0.00 0.00 0.41 -0.28 -0.34 4 6 0.02 0.03 -0.07 0.00 0.00 0.00 0.00 -0.01 0.02 5 1 -0.20 -0.33 0.88 0.00 0.00 0.01 0.04 0.06 -0.17 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.05 0.12 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 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 6 0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 13 1 0.01 -0.01 -0.01 -0.27 0.38 0.24 -0.03 0.04 0.02 14 6 0.00 0.00 0.00 0.05 0.01 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.22 -0.53 -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 -- 3158.8705 3231.8399 3235.0879 Red. masses -- 1.0882 1.1153 1.1159 Frc consts -- 6.3975 6.8632 6.8807 IR Inten -- 5.9403 22.3112 21.7229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.08 2 1 -0.01 -0.02 0.05 0.00 0.00 0.00 0.11 0.24 -0.56 3 1 0.03 -0.02 -0.02 0.00 0.00 0.00 0.53 -0.37 -0.42 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.02 0.03 -0.09 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -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 6 -0.04 0.05 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 0.43 -0.59 -0.38 0.07 -0.10 -0.06 0.00 0.00 0.00 14 6 0.04 -0.01 -0.02 0.00 0.09 0.03 0.00 0.00 0.00 15 1 -0.09 -0.22 -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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 253.98270 972.243431120.72695 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): 7.10576 1.85626 1.61033 Zero-point vibrational energy 374490.9 (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) 579.39 666.62 889.27 992.10 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 4333.56 4349.42 4421.16 4434.52 4505.80 4531.96 4542.00 4544.90 4649.89 4654.56 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 0.692239D-51 -51.159744 -117.799664 Total V=0 0.280633D+15 14.448139 33.268070 Vib (Bot) 0.125769D-63 -63.900427 -147.136171 Vib (Bot) 1 0.274784D+01 0.438991 1.010814 Vib (Bot) 2 0.198769D+01 0.298349 0.686974 Vib (Bot) 3 0.162543D+01 0.210967 0.485770 Vib (Bot) 4 0.739909D+00 -0.130822 -0.301228 Vib (Bot) 5 0.537996D+00 -0.269221 -0.619904 Vib (Bot) 6 0.441730D+00 -0.354844 -0.817057 Vib (Bot) 7 0.366096D+00 -0.436405 -1.004860 Vib (Bot) 8 0.237089D+00 -0.625088 -1.439319 Vib (V=0) 0.509866D+02 1.707456 3.931562 Vib (V=0) 1 0.329296D+01 0.517586 1.191786 Vib (V=0) 2 0.254962D+01 0.406475 0.935942 Vib (V=0) 3 0.220059D+01 0.342539 0.788726 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 -0.000001705 0.000003365 -0.000013018 2 1 0.000000567 0.000000779 0.000000884 3 1 -0.000000564 -0.000001238 -0.000000191 4 6 -0.000002828 -0.000007977 0.000006840 5 1 -0.000000192 0.000002550 -0.000004865 6 6 0.000000267 -0.000005479 -0.000006653 7 1 0.000000427 0.000001969 0.000002170 8 1 0.000000414 0.000003052 -0.000001912 9 6 0.000000400 -0.000006649 -0.000001106 10 1 0.000001431 0.000002657 0.000001409 11 1 -0.000000100 0.000003930 -0.000002605 12 6 -0.000002554 0.000000163 0.000010253 13 1 0.000000224 -0.000000336 0.000000958 14 6 0.000007461 -0.000001035 0.000000143 15 1 -0.000002949 0.000001873 0.000003842 16 1 -0.000000299 0.000002377 0.000003850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013018 RMS 0.000003895 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= 84.82 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 4.43394 0.00000 0.00000 -0.00001 0.00000 4.43394 Y1 -1.79769 0.00000 0.00000 -0.00001 -0.00001 -1.79770 Z1 0.27518 -0.00001 0.00000 -0.00017 -0.00018 0.27500 X2 4.06668 0.00000 0.00000 -0.00004 -0.00002 4.06666 Y2 -2.57031 0.00000 0.00000 -0.00014 -0.00014 -2.57045 Z2 2.14537 0.00000 0.00000 -0.00022 -0.00023 2.14514 X3 5.84089 0.00000 0.00000 0.00001 0.00001 5.84090 Y3 -2.77241 0.00000 0.00000 0.00007 0.00007 -2.77235 Z3 -0.86015 0.00000 0.00000 -0.00021 -0.00022 -0.86037 X4 3.22573 0.00000 0.00000 0.00004 0.00004 3.22577 Y4 0.24657 -0.00001 0.00000 0.00009 0.00008 0.24665 Z4 -0.57008 0.00001 0.00000 0.00002 0.00002 -0.57007 X5 3.65503 0.00000 0.00000 0.00009 0.00008 3.65512 Y5 0.94901 0.00000 0.00000 0.00029 0.00029 0.94930 Z5 -2.46294 0.00000 0.00000 0.00009 0.00009 -2.46286 X6 1.26134 0.00000 0.00000 0.00002 0.00003 1.26137 Y6 1.71562 -0.00001 0.00000 0.00001 0.00000 1.71562 Z6 0.86887 -0.00001 0.00000 0.00005 0.00005 0.86892 X7 1.04542 0.00000 0.00000 0.00006 0.00007 1.04550 Y7 0.92833 0.00000 0.00000 0.00008 0.00007 0.92840 Z7 2.77426 0.00000 0.00000 0.00009 0.00009 2.77435 X8 1.91285 0.00000 0.00000 -0.00006 -0.00006 1.91279 Y8 3.67694 0.00000 0.00000 0.00006 0.00005 3.67699 Z8 1.09464 0.00000 0.00000 -0.00002 -0.00002 1.09462 X9 -1.34893 0.00000 0.00000 0.00003 0.00003 -1.34890 Y9 1.78489 -0.00001 0.00000 -0.00011 -0.00012 1.78477 Z9 -0.45875 0.00000 0.00000 0.00005 0.00006 -0.45869 X10 -2.58125 0.00000 0.00000 0.00004 0.00004 -2.58121 Y10 3.12405 0.00000 0.00000 -0.00004 -0.00005 3.12401 Z10 0.53435 0.00000 0.00000 -0.00003 -0.00002 0.53434 X11 -1.08430 0.00000 0.00000 0.00003 0.00002 -1.08428 Y11 2.53692 0.00000 0.00000 -0.00019 -0.00020 2.53672 Z11 -2.38114 0.00000 0.00000 0.00000 0.00002 -2.38112 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 -1.54138 0.00000 0.00000 0.00024 0.00024 -1.54115 Y13 -2.24402 0.00000 0.00000 -0.00027 -0.00028 -2.24430 Z13 -1.53853 0.00000 0.00000 0.00066 0.00067 -1.53787 X14 -4.88756 0.00001 0.00000 -0.00012 -0.00012 -4.88768 Y14 -1.29147 0.00000 0.00000 0.00007 0.00005 -1.29142 Z14 0.34890 0.00000 0.00000 -0.00013 -0.00010 0.34880 X15 -5.71111 0.00000 0.00000 -0.00021 -0.00020 -5.71131 Y15 -3.16710 0.00000 0.00000 0.00009 0.00008 -3.16702 Z15 0.19744 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 -0.00055 -0.00052 1.31103 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.980461D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d)|C6H10|DD611|03-Dec -2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,2.346339,-0.951295,0.145621|H,2.151994,-1.360151,1.135283|H,3.0 90867,-1.467098,-0.45517|C,1.706984,0.130479,-0.301674|H,1.934161,0.50 2194,-1.303334|C,0.667474,0.907867,0.459784|H,0.553214,0.491249,1.4680 77|H,1.012236,1.945755,0.579256|C,-0.713825,0.944523,-0.242761|H,-1.36 5937,1.653178,0.282768|H,-0.573787,1.342481,-1.260045|C,-1.383767,-0.4 00385,-0.317465|H,-0.815665,-1.187482,-0.814157|C,-2.586388,-0.683418, 0.184628|H,-3.022188,-1.675957,0.104479|H,-3.185803,0.069205,0.694043| |Version=EM64W-G09RevD.01|State=1-A|HF=-234.6113293|RMSD=8.744e-009|RM SF=3.895e-006|ZeroPoint=0.142636|Thermal=0.1498652|Dipole=0.0595125,0. 1407252,-0.0303141|DipoleDeriv=-0.2025175,-0.0753338,-0.1332389,-0.083 2009,-0.1534634,-0.0658722,-0.1052162,-0.0615352,0.0573814,0.0803104,0 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OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 18:38:59 2013.