Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1272. 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 06-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\gauche3-631g 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; ----------------- gauche3-631g freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.34634 -0.95129 0.14562 C -1.70698 0.13048 -0.30168 H -2.152 -1.36014 1.13529 H -3.09087 -1.46709 -0.45517 H -1.93415 0.50219 -1.30334 C -0.66747 0.90787 0.45978 C 0.71383 0.94452 -0.24276 C 1.38377 -0.40039 -0.31746 C 2.58639 -0.68342 0.18463 H 3.02219 -1.67596 0.10448 H 3.18581 0.0692 0.69404 H 0.81566 -1.18748 -0.81415 H 0.57379 1.34248 -1.26004 H 1.36594 1.65318 0.28277 H -1.01224 1.94575 0.57925 H -0.55322 0.49125 1.46808 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 -2.346344 -0.951292 0.145621 2 6 0 -1.706983 0.130478 -0.301675 3 1 0 -2.152005 -1.360144 1.135286 4 1 0 -3.090871 -1.467095 -0.455171 5 1 0 -1.934155 0.502188 -1.303339 6 6 0 -0.667475 0.907866 0.459783 7 6 0 0.713826 0.944522 -0.242760 8 6 0 1.383768 -0.400385 -0.317464 9 6 0 2.586390 -0.683418 0.184628 10 1 0 3.022189 -1.675958 0.104479 11 1 0 3.185807 0.069204 0.694041 12 1 0 0.815665 -1.187482 -0.814153 13 1 0 0.573789 1.342481 -1.260045 14 1 0 1.365937 1.653179 0.282770 15 1 0 -1.012237 1.945755 0.579254 16 1 0 -0.553215 0.491248 1.468077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333822 0.000000 3 H 1.088285 2.117748 0.000000 4 H 1.086887 2.119184 1.849989 0.000000 5 H 2.093320 1.092294 3.076139 2.436279 0.000000 6 C 2.524632 1.504902 2.793565 3.514317 2.208540 7 C 3.620717 2.554694 3.927275 4.509627 2.886571 8 C 3.798905 3.136050 3.941232 4.602089 3.577038 9 C 4.940156 4.396814 4.879969 5.766696 4.904593 10 H 5.417377 5.078704 5.285317 6.142176 5.593890 11 H 5.652156 4.993456 5.543462 6.563352 5.512804 12 H 3.312892 2.891955 3.554882 3.932947 3.264322 13 H 3.970449 2.754876 4.524571 4.687352 2.645325 14 H 4.536861 3.478941 4.709863 5.490336 3.838114 15 H 3.218813 2.133996 3.540792 4.127747 2.545186 16 H 2.654265 2.143212 2.468710 3.738139 3.096426 6 7 8 9 10 6 C 0.000000 7 C 1.550130 0.000000 8 C 2.554062 1.504386 0.000000 9 C 3.632565 2.517805 1.333605 0.000000 10 H 4.518407 3.509419 2.118854 1.086959 0.000000 11 H 3.950444 2.784684 2.119198 1.088689 1.849309 12 H 2.865851 2.209594 1.090396 2.094544 2.439517 13 H 2.165048 1.101295 2.140586 3.200298 4.119170 14 H 2.172921 1.097098 2.139561 2.637958 3.722648 15 H 1.100158 2.158117 3.471212 4.474192 5.442315 16 H 1.096942 2.176652 2.781199 3.589457 4.397692 11 12 13 14 15 11 H 0.000000 12 H 3.077578 0.000000 13 H 3.501760 2.580317 0.000000 14 H 2.447457 3.094414 1.761905 0.000000 15 H 4.599803 3.885870 2.502486 2.414376 0.000000 16 H 3.841555 3.146513 3.072032 2.537357 1.765303 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 -2.346344 -0.951292 0.145621 2 6 0 -1.706983 0.130478 -0.301675 3 1 0 -2.152005 -1.360144 1.135286 4 1 0 -3.090871 -1.467095 -0.455171 5 1 0 -1.934155 0.502188 -1.303339 6 6 0 -0.667475 0.907866 0.459783 7 6 0 0.713826 0.944522 -0.242760 8 6 0 1.383768 -0.400385 -0.317464 9 6 0 2.586390 -0.683418 0.184628 10 1 0 3.022189 -1.675958 0.104479 11 1 0 3.185807 0.069204 0.694041 12 1 0 0.815665 -1.187482 -0.814153 13 1 0 0.573789 1.342481 -1.260045 14 1 0 1.365937 1.653179 0.282770 15 1 0 -1.012237 1.945755 0.579254 16 1 0 -0.553215 0.491248 1.468077 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057798 1.8562613 1.6103290 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 215.6792421798 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. 17 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= 5.84D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 260 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 -- 0.72194 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 0.684269 0.369255 0.364646 -0.047392 -0.035079 2 C 0.684269 4.767295 -0.034785 -0.024837 0.366366 0.402617 3 H 0.369255 -0.034785 0.570651 -0.043572 0.006123 -0.012320 4 H 0.364646 -0.024837 -0.043572 0.568991 -0.008274 0.005031 5 H -0.047392 0.366366 0.006123 -0.008274 0.612346 -0.058211 6 C -0.035079 0.402617 -0.012320 0.005031 -0.058211 5.052026 7 C -0.001487 -0.046794 0.000224 -0.000124 -0.001344 0.344350 8 C 0.000576 -0.003544 0.000022 -0.000029 -0.000439 -0.046181 9 C 0.000122 0.000197 -0.000009 0.000001 -0.000007 -0.000981 10 H 0.000002 0.000002 0.000000 0.000000 0.000000 -0.000119 11 H -0.000001 0.000009 0.000000 0.000000 0.000000 0.000134 12 H 0.002269 0.008092 0.000054 0.000036 0.000132 -0.003506 13 H 0.000216 -0.005499 0.000022 0.000004 0.004442 -0.045820 14 H -0.000091 0.004308 -0.000008 0.000003 -0.000071 -0.029086 15 H 0.000964 -0.034318 0.000149 -0.000211 -0.002071 0.359605 16 H -0.006400 -0.039244 0.006851 0.000060 0.005396 0.365763 7 8 9 10 11 12 1 C -0.001487 0.000576 0.000122 0.000002 -0.000001 0.002269 2 C -0.046794 -0.003544 0.000197 0.000002 0.000009 0.008092 3 H 0.000224 0.000022 -0.000009 0.000000 0.000000 0.000054 4 H -0.000124 -0.000029 0.000001 0.000000 0.000000 0.000036 5 H -0.001344 -0.000439 -0.000007 0.000000 0.000000 0.000132 6 C 0.344350 -0.046181 -0.000981 -0.000119 0.000134 -0.003506 7 C 5.066794 0.395991 -0.034875 0.005046 -0.012368 -0.058080 8 C 0.395991 4.771145 0.685401 -0.026045 -0.034917 0.366789 9 C -0.034875 0.685401 5.009172 0.366551 0.367732 -0.045464 10 H 0.005046 -0.026045 0.366551 0.569431 -0.044167 -0.007781 11 H -0.012368 -0.034917 0.367732 -0.044167 0.577876 0.005910 12 H -0.058080 0.366789 -0.045464 -0.007781 0.005910 0.593643 13 H 0.365010 -0.036259 0.000224 -0.000217 0.000193 -0.001114 14 H 0.363186 -0.039719 -0.006152 0.000048 0.007215 0.005396 15 H -0.037634 0.005399 -0.000035 0.000003 -0.000015 0.000061 16 H -0.036372 -0.002275 0.001506 -0.000046 0.000049 0.000036 13 14 15 16 1 C 0.000216 -0.000091 0.000964 -0.006400 2 C -0.005499 0.004308 -0.034318 -0.039244 3 H 0.000022 -0.000008 0.000149 0.006851 4 H 0.000004 0.000003 -0.000211 0.000060 5 H 0.004442 -0.000071 -0.002071 0.005396 6 C -0.045820 -0.029086 0.359605 0.365763 7 C 0.365010 0.363186 -0.037634 -0.036372 8 C -0.036259 -0.039719 0.005399 -0.002275 9 C 0.000224 -0.006152 -0.000035 0.001506 10 H -0.000217 0.000048 0.000003 -0.000046 11 H 0.000193 0.007215 -0.000015 0.000049 12 H -0.001114 0.005396 0.000061 0.000036 13 H 0.606817 -0.034637 -0.002237 0.005776 14 H -0.034637 0.596557 -0.003733 -0.002256 15 H -0.002237 -0.003733 0.604318 -0.033752 16 H 0.005776 -0.002256 -0.033752 0.589717 Mulliken charges: 1 1 C -0.339427 2 C -0.044134 3 H 0.137343 4 H 0.138275 5 H 0.123005 6 C -0.298223 7 C -0.311522 8 C -0.035917 9 C -0.343383 10 H 0.137291 11 H 0.132350 12 H 0.133529 13 H 0.143079 14 H 0.139040 15 H 0.143505 16 H 0.145189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063808 2 C 0.078871 6 C -0.009529 7 C -0.029403 8 C 0.097612 9 C -0.073742 APT charges: 1 1 C -0.099533 2 C 0.059698 3 H 0.019579 4 H 0.018839 5 H -0.012111 6 C 0.112985 7 C 0.129757 8 C 0.030904 9 C -0.088667 10 H 0.015594 11 H 0.012981 12 H 0.008775 13 H -0.050410 14 H -0.055221 15 H -0.066378 16 H -0.036791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061115 2 C 0.047587 6 C 0.009816 7 C 0.024126 8 C 0.039678 9 C -0.060093 Electronic spatial extent (au): = 790.1890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0563 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9400 YYY= 0.1236 ZZZ= -0.1782 XYY= 0.4412 XXY= -4.3094 XXZ= 0.8178 XZZ= -3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= 1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0840 YYYY= -212.0986 ZZZZ= -92.1656 XXXY= 9.6282 XXXZ= 24.4500 YYYX= -3.9227 YYYZ= 1.4200 ZZZX= 1.1601 ZZZY= -2.1085 XXYY= -153.7128 XXZZ= -148.1179 YYZZ= -51.0895 XXYZ= 1.7947 YYXZ= -0.5420 ZZXY= 3.0970 N-N= 2.156792421798D+02 E-N=-9.733602182398D+02 KE= 2.322205813659D+02 Exact polarizability: 76.084 4.910 62.774 7.923 -2.914 48.001 Approx polarizability: 97.946 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 --- -4.3984 0.0000 0.0004 0.0009 7.2529 8.2800 Low frequencies --- 75.0346 103.1968 125.5611 Diagonal vibrational polarizability: 3.1667098 1.3945315 2.2300271 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 125.5610 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 0.23 -0.11 0.02 -0.14 0.06 0.10 -0.05 0.02 -0.04 2 6 0.02 0.02 0.04 0.07 -0.12 -0.03 -0.09 0.08 0.08 3 1 0.40 -0.16 -0.03 -0.32 0.23 0.20 0.11 -0.20 -0.16 4 1 0.25 -0.17 0.06 -0.12 0.03 0.10 -0.18 0.17 -0.01 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 6 0.00 0.08 -0.04 0.03 0.06 0.02 -0.02 -0.06 -0.14 8 6 -0.07 0.05 -0.11 0.07 0.08 -0.15 0.08 -0.01 -0.08 9 6 -0.20 -0.12 0.11 -0.04 -0.02 0.06 0.01 0.07 0.13 10 1 -0.27 -0.15 0.06 -0.01 0.01 -0.06 0.09 0.10 0.22 11 1 -0.25 -0.24 0.33 -0.16 -0.12 0.36 -0.14 0.12 0.23 12 1 -0.03 0.16 -0.33 0.19 0.18 -0.44 0.20 -0.05 -0.18 13 1 0.01 0.14 -0.02 0.05 0.19 0.07 -0.16 -0.14 -0.15 14 1 0.04 0.02 0.00 0.00 0.00 0.14 -0.01 0.03 -0.27 15 1 -0.01 0.09 -0.04 -0.05 -0.09 0.00 0.14 -0.10 0.25 16 1 0.05 0.12 -0.01 0.02 -0.07 -0.02 0.20 -0.25 -0.03 4 5 6 A A A Frequencies -- 262.2202 344.2180 402.6983 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 6 0.17 -0.06 0.03 0.06 0.04 0.03 -0.01 -0.04 0.15 3 1 -0.29 0.04 0.01 -0.16 0.14 0.06 -0.33 -0.26 -0.09 4 1 0.11 0.04 -0.22 0.25 -0.09 -0.17 0.02 0.04 -0.32 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 6 -0.03 0.05 -0.10 -0.06 -0.15 0.04 -0.01 0.02 -0.05 8 6 -0.10 0.02 0.03 -0.03 -0.13 -0.09 0.09 0.05 0.01 9 6 -0.10 0.02 0.00 -0.02 0.10 0.00 0.07 -0.09 0.00 10 1 -0.20 -0.04 0.20 0.31 0.24 -0.09 -0.04 -0.12 -0.14 11 1 0.01 0.08 -0.22 -0.32 0.21 0.19 0.15 -0.23 0.12 12 1 -0.23 -0.04 0.26 0.16 -0.13 -0.30 0.13 0.08 -0.09 13 1 -0.24 -0.09 -0.13 -0.09 -0.12 0.05 -0.11 -0.16 -0.10 14 1 0.04 0.13 -0.30 0.04 -0.21 -0.01 -0.03 0.16 -0.21 15 1 0.00 -0.08 0.22 0.06 0.14 -0.11 -0.04 0.16 -0.29 16 1 0.21 -0.13 0.06 -0.13 0.22 0.14 -0.01 0.43 0.15 7 8 9 A A A Frequencies -- 463.3225 618.0716 689.5421 Red. masses -- 1.7934 1.4233 1.5159 Frc consts -- 0.2268 0.3204 0.4247 IR Inten -- 0.4020 4.6605 11.6007 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 6 -0.02 0.06 -0.08 0.11 -0.06 -0.03 -0.09 0.03 0.04 3 1 0.07 0.32 0.13 0.24 -0.18 -0.13 -0.23 0.07 0.09 4 1 0.21 -0.20 0.08 -0.35 0.33 0.18 0.25 -0.23 -0.17 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 6 -0.12 -0.02 -0.03 -0.03 -0.01 0.03 0.06 0.03 -0.04 8 6 0.07 0.05 0.04 -0.06 0.01 0.10 -0.07 -0.02 0.12 9 6 0.07 -0.08 0.00 -0.02 0.02 -0.03 -0.01 0.02 -0.02 10 1 -0.05 -0.12 -0.21 0.14 0.12 -0.43 0.19 0.14 -0.44 11 1 0.16 -0.26 0.15 -0.14 -0.08 0.26 -0.15 -0.06 0.25 12 1 0.15 0.07 -0.08 0.06 0.10 -0.19 0.04 0.09 -0.17 13 1 -0.32 -0.27 -0.10 -0.09 -0.25 -0.06 0.27 -0.07 -0.11 14 1 -0.16 0.21 -0.29 -0.01 0.12 -0.18 0.05 0.01 0.00 15 1 -0.03 -0.03 0.24 -0.10 -0.05 -0.16 0.10 -0.01 0.29 16 1 -0.11 -0.21 -0.01 -0.01 0.10 0.03 0.25 -0.24 -0.18 10 11 12 A A A Frequencies -- 841.2851 850.6243 938.9315 Red. masses -- 2.0042 1.9447 1.3436 Frc consts -- 0.8357 0.8291 0.6979 IR Inten -- 2.5888 1.3290 39.0017 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 6 0.06 0.05 0.10 0.09 -0.04 0.01 0.00 0.00 0.00 3 1 -0.16 -0.10 -0.01 -0.03 -0.18 -0.05 0.05 0.02 -0.01 4 1 0.17 0.21 -0.24 -0.13 0.28 -0.03 0.01 -0.06 0.02 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 6 -0.15 -0.09 -0.03 -0.09 0.10 -0.09 0.00 0.00 -0.01 8 6 0.00 0.07 0.03 0.02 -0.12 0.00 0.02 0.01 -0.04 9 6 -0.01 0.04 0.01 0.07 -0.06 0.02 -0.07 -0.04 0.15 10 1 -0.28 -0.07 -0.16 0.24 0.01 0.05 0.29 0.18 -0.62 11 1 0.24 -0.18 0.03 -0.01 0.02 0.02 0.29 0.17 -0.59 12 1 0.13 -0.05 0.06 0.13 -0.19 -0.02 0.00 -0.02 0.02 13 1 0.16 0.22 0.05 0.21 0.33 -0.03 -0.01 0.04 0.01 14 1 -0.35 -0.23 0.40 -0.06 -0.13 0.19 0.00 -0.02 0.01 15 1 0.13 -0.05 -0.22 -0.34 -0.02 0.46 0.00 0.00 -0.03 16 1 0.12 0.02 -0.09 0.17 -0.25 -0.18 0.01 0.03 0.02 13 14 15 A A A Frequencies -- 940.3291 956.3450 976.6155 Red. masses -- 1.3474 1.4654 1.4585 Frc consts -- 0.7019 0.7897 0.8196 IR Inten -- 35.3756 2.5078 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 6 0.04 -0.03 -0.01 0.00 -0.04 -0.05 -0.01 0.02 0.04 3 1 0.46 -0.41 -0.26 0.31 0.13 -0.05 0.14 0.35 0.06 4 1 0.52 -0.38 -0.30 -0.12 -0.31 0.26 -0.01 -0.27 0.17 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 6 0.00 0.02 0.00 -0.02 -0.05 -0.06 -0.04 0.10 -0.07 8 6 0.00 -0.01 0.00 -0.02 0.01 0.02 -0.01 -0.05 0.04 9 6 0.01 -0.01 -0.01 0.00 0.07 0.00 0.04 -0.06 -0.02 10 1 0.05 0.00 0.06 -0.36 -0.07 -0.17 0.31 0.05 0.06 11 1 -0.05 0.03 0.01 0.26 -0.23 0.14 -0.21 0.08 0.09 12 1 -0.02 0.02 -0.01 0.22 -0.17 0.05 -0.08 0.01 0.01 13 1 -0.02 -0.01 0.00 0.14 0.19 0.01 0.03 0.25 -0.01 14 1 -0.02 0.04 -0.01 0.13 -0.32 0.11 -0.19 0.07 0.16 15 1 -0.04 -0.02 -0.03 0.06 0.08 0.09 -0.12 -0.10 -0.34 16 1 -0.02 0.00 0.00 0.20 0.10 0.08 0.15 0.29 0.17 16 17 18 A A A Frequencies -- 1031.0972 1041.2436 1043.1771 Red. masses -- 1.7602 1.0910 1.3589 Frc consts -- 1.1026 0.6969 0.8713 IR Inten -- 3.4439 5.6297 16.0718 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 6 -0.06 0.02 -0.01 0.02 -0.02 -0.01 -0.05 0.05 0.05 3 1 0.25 -0.19 -0.13 -0.08 0.14 0.06 0.30 -0.22 -0.16 4 1 -0.22 0.03 0.16 0.05 -0.11 0.00 -0.18 0.20 0.09 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 6 -0.14 0.01 0.08 -0.02 -0.01 0.02 0.08 0.00 -0.06 8 6 0.01 0.00 -0.01 -0.03 -0.01 0.06 -0.02 0.00 0.04 9 6 0.02 -0.05 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 10 1 0.18 0.00 0.17 -0.10 -0.08 0.31 -0.10 -0.03 0.06 11 1 -0.09 0.11 -0.09 0.15 0.14 -0.40 0.08 0.03 -0.13 12 1 -0.04 0.05 -0.04 0.28 0.21 -0.64 0.14 0.09 -0.28 13 1 -0.21 0.02 0.09 0.04 -0.10 -0.02 0.16 -0.02 -0.07 14 1 -0.24 0.12 0.06 -0.08 0.03 0.04 0.08 -0.04 0.00 15 1 0.35 0.12 0.12 0.00 0.01 0.02 -0.14 -0.06 -0.05 16 1 0.22 0.00 -0.09 0.11 0.00 -0.02 -0.15 0.03 0.07 19 20 21 A A A Frequencies -- 1111.6256 1164.1897 1248.8238 Red. masses -- 1.5181 1.8531 1.3996 Frc consts -- 1.1053 1.4797 1.2860 IR Inten -- 3.2952 3.8251 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 6 -0.05 0.01 -0.06 0.00 0.03 0.10 0.09 0.00 0.11 3 1 -0.18 -0.15 0.01 0.11 0.17 0.01 0.13 0.15 0.00 4 1 0.09 0.13 -0.15 0.00 -0.15 0.07 -0.10 -0.19 0.17 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 6 -0.01 0.11 -0.02 0.00 0.08 0.14 0.04 -0.01 -0.03 8 6 -0.05 -0.10 0.04 0.00 -0.11 -0.07 -0.01 0.00 0.03 9 6 0.03 0.03 0.01 -0.01 0.07 0.02 0.01 -0.01 0.00 10 1 -0.09 -0.02 -0.08 -0.28 -0.05 -0.08 0.04 0.01 -0.02 11 1 0.19 -0.11 0.03 0.25 -0.15 0.03 -0.01 0.00 0.02 12 1 0.28 -0.21 -0.16 0.17 -0.30 0.02 0.00 0.03 -0.03 13 1 -0.44 0.39 0.15 -0.11 -0.24 0.02 -0.35 0.25 0.12 14 1 0.21 -0.04 -0.09 0.09 0.23 -0.20 0.01 0.00 -0.01 15 1 0.10 -0.01 -0.19 -0.49 -0.19 0.03 0.38 0.14 0.09 16 1 -0.26 0.08 0.12 0.15 -0.07 -0.16 -0.56 -0.33 -0.17 22 23 24 A A A Frequencies -- 1278.1690 1332.7879 1337.1168 Red. masses -- 1.3003 1.2264 1.2311 Frc consts -- 1.2516 1.2836 1.2969 IR Inten -- 0.5013 1.6794 0.9810 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 6 -0.02 0.01 0.03 -0.01 0.01 -0.05 -0.01 0.01 -0.05 3 1 0.02 0.06 0.01 -0.17 -0.23 0.03 -0.16 -0.22 0.02 4 1 0.03 -0.03 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.00 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 6 -0.05 -0.05 0.01 -0.01 0.03 0.02 0.00 -0.02 0.00 8 6 0.00 0.10 0.04 0.02 0.04 0.02 -0.04 -0.04 -0.02 9 6 0.01 -0.06 -0.01 -0.05 -0.04 -0.03 0.06 0.03 0.04 10 1 0.19 0.02 0.11 0.02 -0.01 0.01 0.04 0.01 0.02 11 1 -0.11 0.08 -0.05 -0.21 0.12 -0.08 0.26 -0.14 0.08 12 1 0.04 0.09 0.02 0.46 -0.34 0.13 -0.47 0.35 -0.15 13 1 -0.18 0.13 0.10 0.11 -0.05 -0.03 -0.18 0.11 0.07 14 1 0.57 -0.48 -0.18 0.13 0.00 -0.09 0.09 -0.08 -0.04 15 1 -0.46 -0.16 -0.02 0.22 0.07 -0.01 0.01 0.02 0.01 16 1 0.00 -0.05 -0.06 -0.03 -0.03 -0.03 0.14 -0.01 -0.06 25 26 27 A A A Frequencies -- 1360.6808 1377.3397 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 -0.01 -0.03 0.01 0.00 -0.02 0.02 0.01 0.02 -0.02 2 6 0.01 0.03 -0.01 -0.01 0.03 -0.03 0.05 0.07 0.00 3 1 -0.13 -0.12 0.01 -0.12 -0.13 0.00 -0.32 -0.34 -0.09 4 1 -0.01 -0.14 0.10 0.00 -0.06 0.04 -0.09 -0.36 0.40 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 6 -0.08 0.03 -0.02 0.09 -0.09 -0.05 0.03 0.00 0.00 8 6 0.00 -0.01 -0.02 0.04 0.01 0.03 -0.05 0.03 -0.02 9 6 0.01 0.01 0.01 -0.03 0.00 -0.02 -0.02 0.00 -0.01 10 1 0.00 0.00 0.03 -0.14 -0.03 -0.11 0.31 0.11 0.18 11 1 0.08 -0.04 0.01 -0.21 0.14 -0.04 0.23 -0.23 0.05 12 1 -0.13 0.08 -0.03 0.10 -0.03 0.04 0.11 -0.12 0.03 13 1 0.49 -0.17 -0.18 -0.36 0.19 0.13 -0.11 -0.16 -0.04 14 1 -0.05 -0.03 0.03 -0.46 0.20 0.23 -0.05 -0.05 0.15 15 1 -0.21 -0.09 0.01 -0.53 -0.14 0.08 -0.04 0.00 -0.17 16 1 -0.71 -0.12 0.07 -0.08 -0.03 -0.01 0.16 -0.09 -0.05 28 29 30 A A A Frequencies -- 1479.4764 1509.2080 1515.1723 Red. masses -- 1.1904 1.1075 1.1158 Frc consts -- 1.5352 1.4863 1.5092 IR Inten -- 1.6002 9.4421 2.2404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 2 6 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 3 1 0.22 0.24 0.07 0.04 0.03 0.01 -0.11 -0.10 -0.03 4 1 0.06 0.26 -0.28 0.01 0.04 -0.04 -0.02 -0.12 0.13 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 6 0.04 -0.01 -0.01 -0.01 -0.07 0.02 0.00 -0.05 0.01 8 6 -0.07 0.05 -0.02 -0.02 0.01 0.00 -0.01 0.01 0.00 9 6 -0.03 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 10 1 0.45 0.17 0.26 0.12 0.05 0.08 0.09 0.04 0.06 11 1 0.33 -0.33 0.07 0.10 -0.09 0.01 0.07 -0.07 0.00 12 1 0.15 -0.15 0.04 0.05 -0.03 -0.01 0.03 -0.01 -0.01 13 1 -0.09 -0.12 -0.03 0.31 0.41 0.15 0.18 0.32 0.12 14 1 -0.15 0.01 0.17 -0.07 0.34 -0.43 -0.01 0.22 -0.33 15 1 -0.06 -0.02 0.15 -0.06 0.04 -0.40 0.02 -0.09 0.53 16 1 -0.14 0.06 0.04 0.09 -0.38 -0.14 -0.07 0.51 0.19 31 32 33 A A A Frequencies -- 1731.8601 1732.9742 3011.9695 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 0.18 0.29 -0.11 -0.04 -0.07 0.03 0.00 0.00 0.00 2 6 -0.22 -0.33 0.08 0.05 0.08 -0.02 0.00 0.00 0.00 3 1 -0.34 -0.24 -0.27 0.08 0.05 0.06 0.00 0.00 0.00 4 1 0.11 -0.13 0.41 -0.03 0.03 -0.09 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 6 -0.01 0.01 0.00 -0.05 0.04 -0.01 0.01 0.04 -0.06 8 6 0.08 -0.03 0.03 0.35 -0.15 0.13 0.00 0.00 0.00 9 6 -0.07 0.02 -0.03 -0.32 0.09 -0.13 0.00 0.00 0.00 10 1 0.05 0.08 0.04 0.21 0.34 0.19 0.00 -0.01 0.00 11 1 0.05 -0.11 -0.01 0.20 -0.45 -0.03 0.00 0.01 0.00 12 1 -0.05 0.08 0.01 -0.17 0.37 0.02 -0.01 -0.01 0.00 13 1 -0.04 0.01 0.00 -0.06 0.09 0.02 0.13 -0.32 0.85 14 1 0.02 -0.03 0.03 0.13 -0.13 -0.01 -0.19 -0.20 -0.17 15 1 0.10 0.06 0.04 -0.01 0.00 -0.03 -0.07 0.22 0.02 16 1 -0.13 -0.11 -0.04 0.06 0.01 0.00 0.00 0.00 -0.02 34 35 36 A A A Frequencies -- 3022.9957 3072.8600 3082.1472 Red. masses -- 1.0657 1.0943 1.0970 Frc consts -- 5.7377 6.0878 6.1398 IR Inten -- 36.1526 26.1175 25.4660 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 -0.01 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -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 6 0.00 0.01 -0.02 0.04 0.04 0.05 0.02 0.01 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.00 12 1 -0.01 -0.01 -0.01 0.04 0.05 0.03 0.02 0.02 0.02 13 1 0.03 -0.08 0.21 -0.02 0.09 -0.20 -0.02 0.08 -0.20 14 1 0.02 0.03 0.02 -0.51 -0.56 -0.42 -0.23 -0.24 -0.18 15 1 0.28 -0.84 -0.08 0.08 -0.23 -0.03 -0.09 0.26 0.04 16 1 -0.05 0.16 -0.35 0.04 -0.14 0.33 -0.09 0.32 -0.77 37 38 39 A A A Frequencies -- 3131.6866 3149.8739 3156.8540 Red. masses -- 1.0849 1.0616 1.0647 Frc consts -- 6.2689 6.2058 6.2518 IR Inten -- 30.3390 19.6837 5.8955 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 6 -0.02 0.03 -0.07 0.00 0.00 0.00 0.00 -0.01 0.02 3 1 0.02 -0.03 0.08 0.00 0.00 0.00 0.15 -0.28 0.70 4 1 -0.14 -0.09 -0.12 0.00 0.00 0.00 -0.41 -0.28 -0.34 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 0.03 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.05 -0.01 0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.22 0.53 0.05 -0.01 0.02 0.00 11 1 0.00 0.00 0.00 -0.33 -0.44 -0.29 -0.02 -0.02 -0.02 12 1 -0.01 -0.01 -0.01 -0.27 -0.38 -0.24 0.03 0.04 0.02 13 1 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.03 -0.04 -0.03 0.00 0.00 0.00 15 1 0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 16 1 0.02 -0.05 0.12 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3158.8716 3231.8405 3235.0906 Red. masses -- 1.0882 1.1153 1.1159 Frc consts -- 6.3975 6.8632 6.8807 IR Inten -- 5.9404 22.3112 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 -0.05 -0.01 -0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.01 -0.02 0.05 0.00 0.00 0.00 0.11 -0.24 0.56 4 1 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.53 0.37 0.42 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.04 0.05 0.03 0.01 0.01 0.01 0.00 0.00 0.00 9 6 -0.04 -0.01 -0.02 0.00 0.09 0.03 0.00 0.00 0.00 10 1 0.09 -0.22 -0.02 0.32 -0.72 -0.06 0.00 0.00 0.00 11 1 0.27 0.35 0.23 -0.33 -0.41 -0.28 0.00 0.00 0.00 12 1 -0.43 -0.59 -0.38 -0.07 -0.10 -0.06 0.00 0.00 0.00 13 1 -0.01 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.03 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - 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 6 and mass 12.00000 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 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 253.98215 972.245261120.72827 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): 7.10578 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 0.692249D-51 -51.159738 -117.799650 Total V=0 0.280631D+15 14.448136 33.268062 Vib (Bot) 0.125770D-63 -63.900421 -147.136158 Vib (Bot) 1 0.274783D+01 0.438991 1.010813 Vib (Bot) 2 0.198769D+01 0.298349 0.686974 Vib (Bot) 3 0.162541D+01 0.210964 0.485762 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 -0.817058 Vib (Bot) 7 0.366095D+00 -0.436407 -1.004863 Vib (Bot) 8 0.237089D+00 -0.625088 -1.439318 Vib (V=0) 0.509862D+02 1.707452 3.931555 Vib (V=0) 1 0.329295D+01 0.517586 1.191785 Vib (V=0) 2 0.254962D+01 0.406475 0.935942 Vib (V=0) 3 0.220058D+01 0.342537 0.788720 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 0.188316D+06 5.274886 12.145874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001666 0.000003246 -0.000012887 2 6 0.000002766 -0.000007716 0.000006169 3 1 -0.000000537 0.000000690 0.000001042 4 1 0.000000425 -0.000001350 -0.000000296 5 1 0.000000234 0.000002500 -0.000004605 6 6 0.000000397 -0.000005259 -0.000006147 7 6 -0.000001032 -0.000005829 -0.000001633 8 6 0.000002921 0.000000030 0.000010630 9 6 -0.000007735 -0.000001311 -0.000000113 10 1 0.000002991 0.000001895 0.000003845 11 1 0.000000275 0.000002536 0.000003905 12 1 -0.000000179 -0.000000403 0.000000897 13 1 0.000000231 0.000003703 -0.000002025 14 1 -0.000001520 0.000002378 0.000001285 15 1 -0.000000360 0.000002760 -0.000001963 16 1 -0.000000543 0.000002131 0.000001896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012887 RMS 0.000003819 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 1.48282 Angle between quadratic step and forces= 84.71 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 -4.43395 0.00000 0.00000 0.00001 0.00001 -4.43394 Y1 -1.79768 0.00000 0.00000 -0.00001 -0.00001 -1.79769 Z1 0.27518 -0.00001 0.00000 -0.00017 -0.00018 0.27500 X2 -3.22573 0.00000 0.00000 -0.00004 -0.00004 -3.22577 Y2 0.24657 -0.00001 0.00000 0.00009 0.00009 0.24666 Z2 -0.57008 0.00001 0.00000 0.00002 0.00002 -0.57007 X3 -4.06670 0.00000 0.00000 0.00005 0.00004 -4.06666 Y3 -2.57030 0.00000 0.00000 -0.00015 -0.00015 -2.57045 Z3 2.14538 0.00000 0.00000 -0.00023 -0.00024 2.14514 X4 -5.84090 0.00000 0.00000 0.00000 -0.00001 -5.84091 Y4 -2.77241 0.00000 0.00000 0.00006 0.00006 -2.77234 Z4 -0.86015 0.00000 0.00000 -0.00021 -0.00022 -0.86037 X5 -3.65502 0.00000 0.00000 -0.00010 -0.00010 -3.65512 Y5 0.94900 0.00000 0.00000 0.00030 0.00030 0.94930 Z5 -2.46295 0.00000 0.00000 0.00010 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 0.00001 1.71563 Z6 0.86886 -0.00001 0.00000 0.00005 0.00005 0.86891 X7 1.34894 0.00000 0.00000 -0.00003 -0.00003 1.34890 Y7 1.78489 -0.00001 0.00000 -0.00011 -0.00012 1.78477 Z7 -0.45875 0.00000 0.00000 0.00005 0.00006 -0.45869 X8 2.61494 0.00000 0.00000 -0.00007 -0.00007 2.61487 Y8 -0.75662 0.00000 0.00000 -0.00013 -0.00014 -0.75676 Z8 -0.59992 0.00001 0.00000 0.00025 0.00026 -0.59966 X9 4.88757 -0.00001 0.00000 0.00012 0.00011 4.88768 Y9 -1.29147 0.00000 0.00000 0.00006 0.00005 -1.29142 Z9 0.34890 0.00000 0.00000 -0.00012 -0.00010 0.34880 X10 5.71111 0.00000 0.00000 0.00020 0.00019 5.71130 Y10 -3.16710 0.00000 0.00000 0.00009 0.00008 -3.16703 Z10 0.19744 0.00000 0.00000 0.00002 0.00005 0.19748 X11 6.02030 0.00000 0.00000 0.00024 0.00023 6.02054 Y11 0.13078 0.00000 0.00000 0.00026 0.00025 0.13102 Z11 1.31155 0.00000 0.00000 -0.00054 -0.00051 1.31103 X12 1.54138 0.00000 0.00000 -0.00024 -0.00024 1.54115 Y12 -2.24402 0.00000 0.00000 -0.00027 -0.00028 -2.24430 Z12 -1.53853 0.00000 0.00000 0.00065 0.00066 -1.53786 X13 1.08430 0.00000 0.00000 -0.00003 -0.00002 1.08429 Y13 2.53692 0.00000 0.00000 -0.00019 -0.00020 2.53672 Z13 -2.38114 0.00000 0.00000 0.00000 0.00001 -2.38113 X14 2.58125 0.00000 0.00000 -0.00004 -0.00004 2.58121 Y14 3.12405 0.00000 0.00000 -0.00004 -0.00005 3.12400 Z14 0.53436 0.00000 0.00000 -0.00004 -0.00002 0.53434 X15 -1.91285 0.00000 0.00000 0.00006 0.00006 -1.91279 Y15 3.67694 0.00000 0.00000 0.00006 0.00005 3.67700 Z15 1.09463 0.00000 0.00000 -0.00002 -0.00002 1.09461 X16 -1.04543 0.00000 0.00000 -0.00006 -0.00007 -1.04550 Y16 0.92832 0.00000 0.00000 0.00009 0.00008 0.92840 Z16 2.77426 0.00000 0.00000 0.00009 0.00009 2.77435 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.984263D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RB3LYP|6-31G(d)|C6H10|MYH11|06-N ov-2014|0||# freq b3lyp/6-31g(d) geom=connectivity||gauche3-631g freq| |0,1|C,-2.34634381,-0.95129202,0.14562142|C,-1.70698324,0.13047759,-0. 30167531|H,-2.15200492,-1.360144,1.135286|H,-3.09087066,-1.46709483,-0 .4551706|H,-1.93415458,0.50218838,-1.30333865|C,-0.6674748,0.90786594, 0.45978303|C,0.7138264,0.94452214,-0.24275972|C,1.38376818,-0.40038508 ,-0.31746393|C,2.58639,-0.68341794,0.18462784|H,3.02218853,-1.67595763 ,0.10447894|H,3.18580713,0.06920438,0.69404086|H,0.81566462,-1.1874824 5,-0.81415338|H,0.57378867,1.34248092,-1.26004466|H,1.36593666,1.65317 863,0.28277029|H,-1.01223652,1.9457546,0.57925444|H,-0.55321532,0.4912 4815,1.46807678||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6113293|RM SD=8.744e-009|RMSF=3.819e-006|ZeroPoint=0.142636|Thermal=0.1498652|Dip ole=-0.0595126,0.1407248,-0.0303136|DipoleDeriv=-0.2025182,0.0753346,0 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PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 3 minutes 9.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 06 23:39:48 2014.