Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5112. 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 21-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\REACTANT_CYCLOHEXENE_2_f req.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.19963 0.7364 -0.23666 C -1.20011 -0.73567 0.23661 C 0.11449 -1.42914 -0.06348 C 1.26507 -0.72769 -0.10254 C 1.26552 0.72694 0.10247 C 0.11534 1.42906 0.06363 H 0.11324 -2.50962 -0.18385 H -1.3755 -0.77125 1.32637 H -2.03741 -1.27411 -0.22327 H -1.37484 0.77209 -1.32644 H -2.03666 1.27534 0.22311 H 2.21576 -1.22683 -0.26939 H 2.21651 1.22549 0.26936 H 0.11476 2.50955 0.18392 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 -1.199629 0.736399 -0.236658 2 6 0 -1.200109 -0.735673 0.236607 3 6 0 0.114486 -1.429143 -0.063478 4 6 0 1.265074 -0.727693 -0.102540 5 6 0 1.265524 0.726943 0.102468 6 6 0 0.115343 1.429056 0.063633 7 1 0 0.113238 -2.509623 -0.183854 8 1 0 -1.375497 -0.771250 1.326368 9 1 0 -2.037407 -1.274109 -0.223273 10 1 0 -1.374840 0.772094 -1.326443 11 1 0 -2.036662 1.275343 0.223110 12 1 0 2.215762 -1.226828 -0.269392 13 1 0 2.216511 1.225493 0.269363 14 1 0 0.114756 2.509546 0.183921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546278 0.000000 3 C 2.538988 1.516282 0.000000 4 C 2.869898 2.488415 1.348114 0.000000 5 C 2.488388 2.869945 2.449721 1.469011 0.000000 6 C 1.516278 2.538973 2.861024 2.449706 1.348105 7 H 3.501866 2.246902 1.087166 2.123349 3.447478 8 H 2.178758 1.104358 2.141155 3.002714 3.273760 9 H 2.178117 1.096572 2.163380 3.349556 3.875522 10 H 1.104357 2.178765 2.942553 3.273598 3.002557 11 H 1.096573 2.178116 3.467537 3.875521 3.349586 12 H 3.939572 3.487899 2.121012 1.086638 2.204190 13 H 3.487877 3.939611 3.402409 2.204196 1.086638 14 H 2.246897 3.501870 3.946451 3.447464 2.123341 6 7 8 9 10 6 C 0.000000 7 H 3.946447 0.000000 8 H 2.942524 2.742087 0.000000 9 H 3.467528 2.480589 1.758516 0.000000 10 H 2.141158 3.780152 3.069091 2.417214 0.000000 11 H 2.163374 4.371917 2.417201 2.588236 1.758517 12 H 3.402409 2.464445 3.956152 4.253682 4.243285 13 H 2.121007 4.310482 4.243438 4.958479 3.956004 14 H 1.087165 5.032625 3.780167 4.371917 2.742049 11 12 13 14 11 H 0.000000 12 H 4.958480 0.000000 13 H 4.253717 2.510804 0.000000 14 H 2.480603 4.310477 2.464440 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.199632 -0.736393 0.236658 2 6 0 -1.200105 0.735679 -0.236607 3 6 0 0.114493 1.429142 0.063478 4 6 0 1.265078 0.727687 0.102540 5 6 0 1.265521 -0.726949 -0.102468 6 6 0 0.115336 -1.429057 -0.063633 7 1 0 0.113250 2.509622 0.183854 8 1 0 -1.375493 0.771256 -1.326368 9 1 0 -2.037401 1.274119 0.223273 10 1 0 -1.374844 -0.772088 1.326443 11 1 0 -2.036668 -1.275333 -0.223110 12 1 0 2.215768 1.226818 0.269392 13 1 0 2.216505 -1.225503 -0.269363 14 1 0 0.114744 -2.509547 -0.183921 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0302351 5.0091778 2.6563802 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9950277137 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.43D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418804908 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.84D+01 6.87D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.06D+01 8.29D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.88D-02 7.17D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.16D-04 2.03D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 8.15D-08 5.63D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.81D-11 1.15D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.19D-14 3.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.92 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18576 -10.18556 -10.18224 -10.18223 -10.17962 Alpha occ. eigenvalues -- -10.17931 -0.82819 -0.73395 -0.73324 -0.61219 Alpha occ. eigenvalues -- -0.58255 -0.49942 -0.48297 -0.43757 -0.41346 Alpha occ. eigenvalues -- -0.40910 -0.38527 -0.36438 -0.32808 -0.31344 Alpha occ. eigenvalues -- -0.29890 -0.20498 Alpha virt. eigenvalues -- -0.01814 0.08672 0.09793 0.13977 0.14075 Alpha virt. eigenvalues -- 0.15350 0.16775 0.17333 0.19400 0.21219 Alpha virt. eigenvalues -- 0.23311 0.25459 0.26773 0.34051 0.40877 Alpha virt. eigenvalues -- 0.48167 0.48915 0.53013 0.55035 0.58267 Alpha virt. eigenvalues -- 0.58558 0.60117 0.60885 0.63575 0.64100 Alpha virt. eigenvalues -- 0.64881 0.66092 0.72190 0.73432 0.76326 Alpha virt. eigenvalues -- 0.83401 0.85051 0.85227 0.86563 0.87786 Alpha virt. eigenvalues -- 0.90903 0.91248 0.94331 0.95188 0.96420 Alpha virt. eigenvalues -- 1.06283 1.06386 1.08071 1.16400 1.24693 Alpha virt. eigenvalues -- 1.34570 1.38314 1.41056 1.50656 1.51571 Alpha virt. eigenvalues -- 1.58261 1.59645 1.70572 1.72314 1.85426 Alpha virt. eigenvalues -- 1.86031 1.89685 1.93126 1.93976 2.00126 Alpha virt. eigenvalues -- 2.03482 2.05209 2.17456 2.18351 2.22424 Alpha virt. eigenvalues -- 2.23374 2.32524 2.37588 2.38748 2.51551 Alpha virt. eigenvalues -- 2.52488 2.55510 2.60758 2.67502 2.68433 Alpha virt. eigenvalues -- 2.73936 2.94154 3.16723 4.09444 4.15974 Alpha virt. eigenvalues -- 4.16997 4.37151 4.38618 4.60066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031767 0.371250 -0.027999 -0.026856 -0.034791 0.371355 2 C 0.371250 5.031789 0.371348 -0.034787 -0.026865 -0.027992 3 C -0.027999 0.371348 4.935376 0.663261 -0.032286 -0.038672 4 C -0.026856 -0.034787 0.663261 4.829132 0.434819 -0.032291 5 C -0.034791 -0.026865 -0.032286 0.434819 4.829145 0.663248 6 C 0.371355 -0.027992 -0.038672 -0.032291 0.663248 4.935398 7 H 0.003739 -0.051509 0.361408 -0.035736 0.005000 0.000266 8 H -0.036572 0.359948 -0.040830 -0.007077 0.003667 0.001481 9 H -0.032655 0.364834 -0.029608 0.003033 0.000756 0.003691 10 H 0.359965 -0.036578 0.001484 0.003666 -0.007077 -0.040838 11 H 0.364830 -0.032653 0.003691 0.000756 0.003034 -0.029610 12 H -0.000087 0.006342 -0.049745 0.361609 -0.047800 0.005758 13 H 0.006342 -0.000087 0.005757 -0.047799 0.361611 -0.049746 14 H -0.051509 0.003739 0.000266 0.005000 -0.035736 0.361409 7 8 9 10 11 12 1 C 0.003739 -0.036572 -0.032655 0.359965 0.364830 -0.000087 2 C -0.051509 0.359948 0.364834 -0.036578 -0.032653 0.006342 3 C 0.361408 -0.040830 -0.029608 0.001484 0.003691 -0.049745 4 C -0.035736 -0.007077 0.003033 0.003666 0.000756 0.361609 5 C 0.005000 0.003667 0.000756 -0.007077 0.003034 -0.047800 6 C 0.000266 0.001481 0.003691 -0.040838 -0.029610 0.005758 7 H 0.599994 0.002493 -0.004040 0.000023 -0.000137 -0.007803 8 H 0.002493 0.605722 -0.037746 0.006561 -0.007009 -0.000173 9 H -0.004040 -0.037746 0.599157 -0.007009 0.000080 -0.000145 10 H 0.000023 0.006561 -0.007009 0.605717 -0.037747 0.000007 11 H -0.000137 -0.007009 0.000080 -0.037747 0.599166 0.000009 12 H -0.007803 -0.000173 -0.000145 0.000007 0.000009 0.614049 13 H -0.000164 0.000008 0.000009 -0.000173 -0.000145 -0.005082 14 H 0.000012 0.000023 -0.000137 0.002492 -0.004040 -0.000164 13 14 1 C 0.006342 -0.051509 2 C -0.000087 0.003739 3 C 0.005757 0.000266 4 C -0.047799 0.005000 5 C 0.361611 -0.035736 6 C -0.049746 0.361409 7 H -0.000164 0.000012 8 H 0.000008 0.000023 9 H 0.000009 -0.000137 10 H -0.000173 0.002492 11 H -0.000145 -0.004040 12 H -0.005082 -0.000164 13 H 0.614046 -0.007804 14 H -0.007804 0.599998 Mulliken charges: 1 1 C -0.298781 2 C -0.298781 3 C -0.123450 4 C -0.116730 5 C -0.116725 6 C -0.123457 7 H 0.126454 8 H 0.149503 9 H 0.139781 10 H 0.149506 11 H 0.139776 12 H 0.123225 13 H 0.123228 14 H 0.126451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009499 2 C -0.009497 3 C 0.003004 4 C 0.006495 5 C 0.006502 6 C 0.002995 APT charges: 1 1 C 0.104002 2 C 0.103989 3 C -0.030238 4 C 0.000544 5 C 0.000556 6 C -0.030243 7 H -0.002053 8 H -0.043339 9 H -0.031046 10 H -0.043340 11 H -0.031055 12 H 0.002140 13 H 0.002141 14 H -0.002057 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029607 2 C 0.029604 3 C -0.032292 4 C 0.002685 5 C 0.002696 6 C -0.032300 Electronic spatial extent (au): = 510.6803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3807 Y= -0.0001 Z= 0.0001 Tot= 0.3807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2069 YY= -34.5624 ZZ= -38.5857 XY= 0.0000 XZ= -0.0001 YZ= 0.4133 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5781 YY= 1.2226 ZZ= -2.8007 XY= 0.0000 XZ= -0.0001 YZ= 0.4133 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9125 YYY= -0.0001 ZZZ= 0.0004 XYY= -0.2582 XXY= 0.0013 XXZ= -0.0002 XZZ= -2.7172 YZZ= -0.0008 YYZ= 0.0007 XYZ= 0.6546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.6700 YYYY= -296.8250 ZZZZ= -60.6870 XXXY= 0.0007 XXXZ= -0.0029 YYYX= -0.0027 YYYZ= 4.1954 ZZZX= 0.0005 ZZZY= -1.8105 XXYY= -102.7108 XXZZ= -65.4810 YYZZ= -67.3078 XXYZ= 3.0294 YYXZ= 0.0003 ZZXY= 0.0006 N-N= 2.179950277137D+02 E-N=-9.757380351168D+02 KE= 2.310168247072D+02 Exact polarizability: 69.471 0.000 69.532 0.001 1.576 34.753 Approx polarizability: 105.609 -0.001 106.182 0.005 2.440 51.085 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 -0.0003 0.0005 40.5655 43.6325 49.5822 Low frequencies --- 192.5172 309.2800 481.1407 Diagonal vibrational polarizability: 0.9593140 1.1297263 4.0823866 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 -- 192.4115 309.2296 481.1345 Red. masses -- 1.7749 2.1972 2.7501 Frc consts -- 0.0387 0.1238 0.3751 IR Inten -- 0.5126 0.7520 5.5590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.14 0.05 0.01 0.04 0.13 0.14 -0.07 2 6 -0.04 0.05 0.14 -0.05 0.01 0.04 -0.13 0.14 -0.07 3 6 0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 0.05 4 6 0.02 0.01 -0.09 -0.02 -0.03 0.13 -0.11 -0.11 -0.04 5 6 0.02 -0.01 0.09 0.02 -0.03 0.13 0.11 -0.11 -0.04 6 6 0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 0.05 7 1 0.06 0.03 -0.17 0.05 0.03 -0.46 0.04 -0.08 0.35 8 1 -0.28 0.28 0.18 -0.34 0.08 0.09 -0.30 0.32 -0.03 9 1 0.08 0.00 0.41 0.07 0.00 0.29 -0.09 0.00 0.18 10 1 -0.28 -0.28 -0.18 0.34 0.08 0.09 0.30 0.32 -0.03 11 1 0.08 0.00 -0.41 -0.07 0.00 0.29 0.09 0.00 0.18 12 1 0.04 0.04 -0.24 -0.04 0.01 0.12 -0.17 -0.06 0.15 13 1 0.04 -0.04 0.24 0.04 0.01 0.12 0.17 -0.06 0.15 14 1 0.06 -0.03 0.17 -0.05 0.03 -0.46 -0.04 -0.08 0.35 4 5 6 A A A Frequencies -- 520.8364 572.0682 669.3217 Red. masses -- 2.1219 5.4605 1.2798 Frc consts -- 0.3391 1.0529 0.3378 IR Inten -- 0.2347 0.1708 52.5701 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 2 6 0.02 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 4 6 0.00 0.02 -0.16 -0.21 0.03 0.04 -0.05 -0.04 0.02 5 6 0.00 -0.02 0.16 -0.21 -0.03 -0.04 0.05 -0.04 0.02 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 -0.01 0.02 -0.03 0.07 0.36 -0.19 0.10 0.05 -0.45 8 1 0.31 -0.07 -0.04 0.17 0.07 0.03 0.19 0.02 -0.03 9 1 -0.13 -0.05 -0.22 0.03 -0.19 0.04 -0.13 0.01 -0.16 10 1 0.31 0.07 0.04 0.17 -0.07 -0.03 -0.19 0.02 -0.03 11 1 -0.13 0.05 0.22 0.03 0.19 -0.04 0.13 0.01 -0.16 12 1 0.04 0.08 -0.52 -0.06 -0.22 -0.04 -0.03 0.07 -0.44 13 1 0.04 -0.08 0.52 -0.06 0.22 0.04 0.03 0.07 -0.44 14 1 -0.01 -0.02 0.03 0.07 -0.36 0.19 -0.10 0.05 -0.45 7 8 9 A A A Frequencies -- 766.0014 777.9055 849.3179 Red. masses -- 1.6597 1.5140 3.3739 Frc consts -- 0.5738 0.5398 1.4339 IR Inten -- 7.4080 0.7590 0.5791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.09 0.01 0.01 -0.03 0.20 0.16 -0.06 2 6 0.00 0.03 0.09 0.01 -0.01 0.03 0.20 -0.16 0.06 3 6 -0.03 0.05 -0.08 -0.01 -0.06 0.03 -0.10 -0.13 -0.03 4 6 -0.09 -0.06 -0.01 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 5 6 0.09 -0.06 -0.01 -0.01 0.04 -0.13 -0.08 0.02 0.04 6 6 0.03 0.05 -0.08 -0.01 0.06 -0.03 -0.10 0.13 0.03 7 1 0.07 0.02 0.14 0.07 0.02 -0.63 -0.31 -0.15 0.08 8 1 0.23 -0.42 0.03 0.10 0.00 0.01 -0.04 -0.04 0.10 9 1 -0.13 0.17 -0.32 -0.03 -0.01 -0.03 0.25 -0.29 0.29 10 1 -0.23 -0.42 0.03 0.10 0.00 -0.01 -0.04 0.04 -0.10 11 1 0.13 0.17 -0.32 -0.03 0.01 0.03 0.25 0.29 -0.29 12 1 -0.13 -0.05 0.22 0.02 0.02 -0.26 -0.14 0.04 0.06 13 1 0.13 -0.05 0.22 0.02 -0.02 0.26 -0.14 -0.04 -0.06 14 1 -0.07 0.02 0.14 0.07 -0.02 0.63 -0.31 0.15 -0.08 10 11 12 A A A Frequencies -- 931.1458 965.3795 967.0964 Red. masses -- 2.2889 2.8008 1.3006 Frc consts -- 1.1693 1.5379 0.7167 IR Inten -- 5.3672 0.6053 1.9684 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 -0.03 -0.03 0.09 -0.04 0.02 0.02 0.00 2 6 -0.15 -0.05 -0.03 -0.03 -0.09 0.04 -0.02 0.02 0.00 3 6 0.08 0.14 0.03 -0.05 0.09 0.00 0.01 -0.03 -0.07 4 6 0.05 -0.04 0.02 0.12 0.20 0.06 0.02 0.01 0.08 5 6 -0.05 -0.04 0.02 0.12 -0.20 -0.06 -0.02 0.01 0.08 6 6 -0.08 0.14 0.03 -0.05 -0.09 0.00 -0.01 -0.03 -0.07 7 1 0.23 0.14 0.06 -0.42 0.11 -0.10 -0.06 -0.09 0.43 8 1 -0.13 -0.17 -0.04 -0.05 -0.12 0.04 -0.02 -0.07 0.00 9 1 -0.33 -0.33 -0.05 -0.11 -0.20 0.02 -0.01 0.07 -0.04 10 1 0.13 -0.17 -0.04 -0.05 0.12 -0.04 0.02 -0.07 0.00 11 1 0.33 -0.33 -0.05 -0.11 0.20 -0.02 0.01 0.08 -0.04 12 1 0.18 -0.24 -0.08 0.05 0.37 0.05 0.06 0.11 -0.51 13 1 -0.18 -0.24 -0.08 0.05 -0.37 -0.05 -0.06 0.11 -0.51 14 1 -0.23 0.14 0.06 -0.42 -0.11 0.10 0.06 -0.09 0.43 13 14 15 A A A Frequencies -- 983.3480 1010.1466 1051.7710 Red. masses -- 1.2582 3.3862 2.0073 Frc consts -- 0.7169 2.0358 1.3083 IR Inten -- 0.0315 3.0013 0.7766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.17 0.09 0.03 0.03 -0.02 0.18 2 6 0.00 -0.02 -0.01 -0.17 0.09 0.03 0.03 0.02 -0.18 3 6 0.02 0.01 -0.05 -0.01 -0.18 0.00 -0.02 0.01 0.10 4 6 -0.01 -0.02 0.09 0.17 0.09 -0.01 0.01 0.03 0.00 5 6 -0.01 0.02 -0.09 -0.17 0.09 -0.01 0.01 -0.03 0.00 6 6 0.02 -0.01 0.05 0.01 -0.18 0.00 -0.02 -0.01 -0.10 7 1 -0.04 -0.04 0.39 0.00 -0.15 -0.19 -0.04 0.04 -0.14 8 1 -0.06 -0.04 0.00 0.10 -0.21 -0.03 -0.46 0.14 -0.09 9 1 0.01 -0.03 0.02 -0.26 0.20 -0.26 0.30 0.04 0.29 10 1 -0.06 0.04 0.00 -0.10 -0.21 -0.03 -0.46 -0.14 0.09 11 1 0.01 0.03 -0.02 0.26 0.20 -0.26 0.30 -0.04 -0.29 12 1 0.07 0.04 -0.56 0.14 0.05 0.28 0.02 0.05 -0.14 13 1 0.07 -0.04 0.56 -0.14 0.05 0.28 0.02 -0.05 0.14 14 1 -0.04 0.04 -0.39 0.00 -0.15 -0.19 -0.04 -0.04 0.14 16 17 18 A A A Frequencies -- 1070.8280 1178.6620 1200.7747 Red. masses -- 1.7356 1.0286 1.1349 Frc consts -- 1.1726 0.8419 0.9641 IR Inten -- 2.2723 0.0009 3.2359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 0.00 -0.01 0.02 -0.02 0.01 0.00 0.05 2 6 -0.06 -0.14 0.00 -0.01 -0.02 0.02 -0.01 0.00 0.05 3 6 0.05 0.05 0.04 0.00 0.01 0.00 -0.01 0.01 -0.05 4 6 0.01 -0.06 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 5 6 0.01 0.06 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 6 6 0.05 -0.05 -0.04 0.00 -0.01 0.00 0.01 0.01 -0.05 7 1 0.17 0.06 -0.05 -0.42 0.02 -0.04 -0.22 -0.01 0.05 8 1 -0.24 -0.24 0.03 0.05 0.02 0.01 0.36 0.45 0.00 9 1 -0.15 -0.36 0.11 0.16 0.30 -0.04 -0.20 -0.21 -0.05 10 1 -0.24 0.24 -0.03 0.05 -0.02 -0.01 -0.36 0.45 0.00 11 1 -0.15 0.36 -0.11 0.16 -0.30 0.04 0.20 -0.21 -0.05 12 1 0.16 -0.36 0.03 0.22 -0.39 -0.03 0.07 -0.13 0.04 13 1 0.16 0.36 -0.03 0.22 0.39 0.03 -0.07 -0.13 0.04 14 1 0.17 -0.06 0.05 -0.42 -0.02 0.04 0.22 -0.01 0.05 19 20 21 A A A Frequencies -- 1207.8888 1277.0616 1366.9424 Red. masses -- 1.1076 1.2252 1.2850 Frc consts -- 0.9521 1.1773 1.4147 IR Inten -- 1.6186 4.6392 0.5036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.01 0.06 -0.04 0.05 -0.07 0.00 2 6 0.00 -0.02 0.01 -0.01 -0.06 0.04 -0.05 -0.07 0.00 3 6 0.04 -0.03 -0.02 0.03 0.02 0.03 -0.05 0.01 -0.01 4 6 -0.01 0.03 0.00 -0.04 0.02 0.00 -0.02 0.04 0.01 5 6 0.01 0.03 0.00 -0.04 -0.02 0.00 0.02 0.04 0.01 6 6 -0.04 -0.03 -0.02 0.03 -0.02 -0.03 0.05 0.01 -0.01 7 1 0.50 -0.04 0.08 0.20 0.03 0.00 0.34 0.00 0.04 8 1 0.12 0.15 0.00 -0.10 -0.35 0.05 0.12 0.20 -0.02 9 1 -0.09 -0.16 0.01 0.28 0.43 -0.01 0.22 0.39 -0.03 10 1 -0.12 0.15 0.00 -0.10 0.35 -0.05 -0.12 0.20 -0.02 11 1 0.09 -0.16 0.01 0.28 -0.43 0.01 -0.22 0.39 -0.03 12 1 -0.20 0.35 0.06 -0.13 0.19 0.00 0.16 -0.30 -0.03 13 1 0.20 0.35 0.06 -0.13 -0.19 0.00 -0.16 -0.30 -0.03 14 1 -0.50 -0.04 0.08 0.20 -0.03 0.00 -0.34 0.00 0.04 22 23 24 A A A Frequencies -- 1374.2383 1413.1671 1451.0549 Red. masses -- 1.5157 1.5766 1.6742 Frc consts -- 1.6865 1.8550 2.0770 IR Inten -- 3.0155 1.5107 0.0378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 2 6 -0.05 -0.13 -0.03 0.10 0.06 0.00 -0.01 0.00 0.00 3 6 0.03 0.02 -0.01 -0.08 -0.04 -0.02 0.10 0.04 0.02 4 6 -0.02 0.00 0.00 -0.01 0.06 0.01 -0.01 -0.14 -0.02 5 6 -0.02 0.00 0.00 0.01 0.06 0.01 -0.01 0.14 0.02 6 6 0.03 -0.02 0.01 0.08 -0.04 -0.02 0.10 -0.04 -0.02 7 1 0.12 0.02 0.02 0.30 -0.05 0.03 -0.49 0.05 -0.06 8 1 0.26 0.60 -0.05 -0.12 -0.14 0.03 -0.09 0.00 0.00 9 1 0.11 0.09 0.00 -0.16 -0.36 0.03 -0.08 -0.04 -0.06 10 1 0.26 -0.60 0.05 0.12 -0.14 0.03 -0.09 0.00 0.00 11 1 0.11 -0.09 0.00 0.16 -0.36 0.03 -0.08 0.04 0.06 12 1 -0.06 0.08 0.02 0.22 -0.37 -0.03 -0.28 0.35 0.03 13 1 -0.06 -0.08 -0.02 -0.22 -0.37 -0.03 -0.28 -0.35 -0.03 14 1 0.12 -0.02 -0.02 -0.30 -0.05 0.03 -0.49 -0.05 0.06 25 26 27 A A A Frequencies -- 1498.6618 1510.0876 1639.0852 Red. masses -- 1.0818 1.1050 6.7978 Frc consts -- 1.4315 1.4846 10.7602 IR Inten -- 1.5667 2.1458 1.5814 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.01 2 6 -0.04 0.03 -0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.32 -0.16 0.03 4 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.24 0.27 0.01 5 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.24 -0.27 -0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.32 0.16 -0.03 7 1 -0.01 0.00 0.00 -0.05 0.00 -0.01 -0.24 -0.18 -0.07 8 1 0.42 -0.24 -0.09 0.43 -0.21 -0.10 -0.11 -0.03 0.01 9 1 0.17 -0.11 0.46 0.15 -0.10 0.47 -0.22 -0.19 -0.09 10 1 -0.42 -0.24 -0.09 0.43 0.22 0.10 -0.11 0.02 -0.01 11 1 -0.17 -0.11 0.46 0.15 0.11 -0.47 -0.22 0.19 0.09 12 1 0.01 -0.04 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 13 1 -0.01 -0.04 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 14 1 0.01 0.00 0.00 -0.05 0.00 0.01 -0.24 0.18 0.07 28 29 30 A A A Frequencies -- 1705.7023 2974.3716 2985.3752 Red. masses -- 5.1824 1.0750 1.0702 Frc consts -- 8.8836 5.6033 5.6195 IR Inten -- 0.5675 15.2167 62.6492 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 2 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 3 6 0.28 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.26 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 8 1 -0.08 0.01 0.01 0.11 -0.02 0.69 0.10 -0.02 0.68 9 1 -0.13 -0.03 -0.11 0.04 -0.03 -0.04 0.12 -0.08 -0.09 10 1 0.08 0.01 0.01 0.11 0.02 -0.69 -0.10 -0.02 0.68 11 1 0.13 -0.03 -0.11 0.04 0.03 0.04 -0.12 -0.08 -0.09 12 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.26 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 3074.3908 3074.4550 3175.8575 Red. masses -- 1.0921 1.0860 1.0838 Frc consts -- 6.0816 6.0481 6.4408 IR Inten -- 25.4466 41.0245 1.0372 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 2 6 -0.04 0.03 0.04 -0.05 0.03 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 1 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.47 -0.05 8 1 -0.03 0.01 -0.15 -0.02 0.01 -0.05 0.00 0.00 0.00 9 1 0.51 -0.33 -0.29 0.54 -0.35 -0.31 0.02 -0.01 -0.01 10 1 0.04 0.01 -0.15 -0.02 -0.01 0.04 0.00 0.00 0.00 11 1 -0.53 -0.34 -0.30 0.52 0.34 0.29 -0.02 -0.01 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.46 0.24 0.08 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 0.24 0.08 14 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.47 -0.05 34 35 36 A A A Frequencies -- 3181.7937 3196.2174 3206.5964 Red. masses -- 1.0862 1.0960 1.0979 Frc consts -- 6.4789 6.5965 6.6512 IR Inten -- 5.0726 56.1495 25.0856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 -0.01 0.00 0.05 0.00 0.00 -0.03 0.00 4 6 0.03 0.01 0.00 0.04 0.02 0.01 -0.05 -0.02 -0.01 5 6 0.03 -0.01 0.00 -0.04 0.02 0.01 -0.05 0.02 0.01 6 6 0.00 0.05 0.01 0.00 0.05 0.00 0.00 0.03 0.00 7 1 0.00 0.60 0.07 0.00 -0.52 -0.06 0.00 0.36 0.04 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 12 1 -0.32 -0.17 -0.06 -0.42 -0.22 -0.07 0.53 0.28 0.09 13 1 -0.32 0.17 0.06 0.42 -0.21 -0.07 0.53 -0.28 -0.09 14 1 0.00 -0.60 -0.07 0.00 -0.52 -0.06 0.00 -0.36 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 358.77870 360.28692 679.39867 X 1.00000 0.00109 0.00000 Y -0.00109 1.00000 0.00117 Z 0.00000 -0.00117 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24141 0.24040 0.12749 Rotational constants (GHZ): 5.03024 5.00918 2.65638 Zero-point vibrational energy 321857.2 (Joules/Mol) 76.92572 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 276.84 444.91 692.24 749.37 823.08 (Kelvin) 963.00 1102.10 1119.23 1221.98 1339.71 1388.96 1391.43 1414.82 1453.37 1513.26 1540.68 1695.83 1727.64 1737.88 1837.40 1966.72 1977.22 2033.23 2087.74 2156.24 2172.68 2358.28 2454.12 4279.45 4295.28 4423.36 4423.45 4569.34 4577.89 4598.64 4613.57 Zero-point correction= 0.122589 (Hartree/Particle) Thermal correction to Energy= 0.127764 Thermal correction to Enthalpy= 0.128708 Thermal correction to Gibbs Free Energy= 0.094340 Sum of electronic and zero-point Energies= -233.296216 Sum of electronic and thermal Energies= -233.291041 Sum of electronic and thermal Enthalpies= -233.290097 Sum of electronic and thermal Free Energies= -233.324465 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.173 20.033 72.333 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.977 Vibrational 78.396 14.071 7.301 Vibration 1 0.634 1.850 2.204 Vibration 2 0.699 1.656 1.366 Vibration 3 0.837 1.292 0.707 Vibration 4 0.876 1.204 0.608 Vibration 5 0.928 1.092 0.500 Q Log10(Q) Ln(Q) Total Bot 0.404208D-43 -43.393395 -99.916985 Total V=0 0.985107D+13 12.993483 29.918601 Vib (Bot) 0.135319D-55 -55.868641 -128.642301 Vib (Bot) 1 0.103925D+01 0.016721 0.038500 Vib (Bot) 2 0.611770D+00 -0.213412 -0.491399 Vib (Bot) 3 0.347271D+00 -0.459332 -1.057651 Vib (Bot) 4 0.309675D+00 -0.509094 -1.172232 Vib (Bot) 5 0.268483D+00 -0.571082 -1.314966 Vib (V=0) 0.329790D+01 0.518237 1.193285 Vib (V=0) 1 0.165327D+01 0.218345 0.502758 Vib (V=0) 2 0.129010D+01 0.110624 0.254722 Vib (V=0) 3 0.110877D+01 0.044840 0.103248 Vib (V=0) 4 0.108813D+01 0.036681 0.084462 Vib (V=0) 5 0.106752D+01 0.028378 0.065342 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.106083D+06 5.025646 11.571978 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001875529 -0.002161826 0.000754485 2 6 0.001881510 0.002160351 -0.000743192 3 6 0.002181561 0.004290504 0.000288780 4 6 -0.005395730 -0.000846010 0.000345392 5 6 -0.005393230 0.000841442 -0.000325632 6 6 0.002177922 -0.004280793 -0.000325961 7 1 0.000472737 -0.000423115 -0.000027269 8 1 0.000256957 -0.000185900 -0.000614932 9 1 0.000129872 0.000090615 0.000192052 10 1 0.000258918 0.000185528 0.000615520 11 1 0.000128628 -0.000092217 -0.000192199 12 1 0.000476071 -0.000576488 -0.000083177 13 1 0.000477567 0.000575698 0.000079359 14 1 0.000471688 0.000422210 0.000036774 ------------------------------------------------------------------- Cartesian Forces: Max 0.005395730 RMS 0.001737648 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 --- 0.00244 0.00787 0.01766 0.01950 0.03454 Eigenvalues --- 0.03703 0.04781 0.05033 0.05268 0.05411 Eigenvalues --- 0.05971 0.07071 0.07859 0.08115 0.08573 Eigenvalues --- 0.11601 0.12881 0.13814 0.17700 0.18584 Eigenvalues --- 0.19466 0.21282 0.24107 0.35374 0.36023 Eigenvalues --- 0.55236 0.57996 0.68011 0.74418 0.81636 Eigenvalues --- 0.81643 0.82830 0.93102 0.96322 1.31085 Eigenvalues --- 1.41083 Angle between quadratic step and forces= 72.58 degrees. Linear search not attempted -- first point. TrRot= -0.001293 0.000001 0.000032 0.780676 -0.000248 -0.780677 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.26697 0.00188 0.00000 0.00757 0.00636 -2.26061 Y1 1.39159 -0.00216 0.00000 -0.00783 -0.00775 1.38384 Z1 -0.44722 0.00075 0.00000 -0.00367 -0.00380 -0.45102 X2 -2.26788 0.00188 0.00000 0.00762 0.00625 -2.26163 Y2 -1.39022 0.00216 0.00000 0.00783 0.00776 -1.38246 Z2 0.44712 -0.00074 0.00000 0.00369 0.00308 0.45020 X3 0.21635 0.00218 0.00000 -0.00323 -0.00450 0.21185 Y3 -2.70069 0.00429 0.00000 0.00791 0.00793 -2.69276 Z3 -0.11996 0.00029 0.00000 -0.00529 -0.00569 -0.12564 X4 2.39064 -0.00540 0.00000 -0.01061 -0.01187 2.37877 Y4 -1.37514 -0.00085 0.00000 0.00238 0.00241 -1.37273 Z4 -0.19377 0.00035 0.00000 -0.00472 -0.00451 -0.19828 X5 2.39149 -0.00539 0.00000 -0.01063 -0.01196 2.37953 Y5 1.37372 0.00084 0.00000 -0.00241 -0.00244 1.37128 Z5 0.19364 -0.00033 0.00000 0.00489 0.00558 0.19922 X6 0.21797 0.00218 0.00000 -0.00321 -0.00452 0.21344 Y6 2.70052 -0.00428 0.00000 -0.00787 -0.00789 2.69263 Z6 0.12025 -0.00033 0.00000 0.00500 0.00554 0.12579 X7 0.21399 0.00047 0.00000 0.00249 0.00126 0.21525 Y7 -4.74250 -0.00042 0.00000 0.00686 0.00692 -4.73558 Z7 -0.34743 -0.00003 0.00000 -0.00824 -0.00899 -0.35643 X8 -2.59931 0.00026 0.00000 0.02454 0.02281 -2.57650 Y8 -1.45745 -0.00019 0.00000 0.01335 0.01292 -1.44453 Z8 2.50647 -0.00061 0.00000 0.00521 0.00454 2.51101 X9 -3.85014 0.00013 0.00000 -0.00080 -0.00203 -3.85217 Y9 -2.40772 0.00009 0.00000 0.00545 0.00552 -2.40219 Z9 -0.42192 0.00019 0.00000 0.02274 0.02168 -0.40025 X10 -2.59807 0.00026 0.00000 0.02429 0.02344 -2.57463 Y10 1.45905 0.00019 0.00000 -0.01338 -0.01294 1.44610 Z10 -2.50661 0.00062 0.00000 -0.00517 -0.00534 -2.51195 X11 -3.84873 0.00013 0.00000 -0.00077 -0.00213 -3.85086 Y11 2.41005 -0.00009 0.00000 -0.00544 -0.00550 2.40455 Z11 0.42162 -0.00019 0.00000 -0.02259 -0.02282 0.39880 X12 4.18718 0.00048 0.00000 -0.01082 -0.01202 4.17516 Y12 -2.31837 -0.00058 0.00000 -0.00128 -0.00119 -2.31956 Z12 -0.50908 -0.00008 0.00000 -0.00868 -0.00831 -0.51739 X13 4.18860 0.00048 0.00000 -0.01083 -0.01222 4.17638 Y13 2.31585 0.00058 0.00000 0.00126 0.00117 2.31701 Z13 0.50902 0.00008 0.00000 0.00882 0.00999 0.51902 X14 0.21686 0.00047 0.00000 0.00249 0.00114 0.21800 Y14 4.74235 0.00042 0.00000 -0.00685 -0.00691 4.73544 Z14 0.34756 0.00004 0.00000 0.00814 0.00904 0.35660 Item Value Threshold Converged? Maximum Force 0.005396 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.023438 0.001800 NO RMS Displacement 0.009807 0.001200 NO Predicted change in Energy=-1.075204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RB3LYP|6-31G(d)|C6H8|JC6613|21-Oct -2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-1.199629,0.736399,-0.236658|C,-1.20010 9,-0.735673,0.236607|C,0.114486,-1.429143,-0.063478|C,1.265074,-0.7276 93,-0.10254|C,1.265524,0.726943,0.102468|C,0.115343,1.429056,0.063633| H,0.113238,-2.509623,-0.183854|H,-1.375497,-0.77125,1.326368|H,-2.0374 07,-1.274109,-0.223273|H,-1.37484,0.772094,-1.326443|H,-2.036662,1.275 343,0.22311|H,2.215762,-1.226828,-0.269392|H,2.216511,1.225493,0.26936 3|H,0.114756,2.509546,0.183921||Version=EM64W-G09RevD.01|State=1-A|HF= -233.4188049|RMSD=3.094e-009|RMSF=1.738e-003|ZeroPoint=0.1225889|Therm 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 13:47:22 2015.