Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87741/Gau-20747.inp" -scrdir="/home/scan-user-1/run/87741/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20748. 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: ES64L-G09RevD.01 24-Apr-2013 9-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6480691.cx1b/rwf ----------------------------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity temperature=0.0001 ----------------------------------------------------------- 1/10=4,30=1,38=1,57=2,112=-100/1,3; 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=-5,116=1,140=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 -0.95028 -1.21856 0.25422 H -1.31147 -2.14524 -0.19142 H -0.81412 -1.29967 1.33118 C -1.43136 -0.00005 -0.2602 C -0.95036 1.2185 0.25421 H -1.82318 -0.00006 -1.27789 H -1.31161 2.14515 -0.19144 H -0.81421 1.29962 1.33118 C 0.95028 1.21856 -0.25421 H 1.31147 2.14524 0.19143 H 0.81412 1.29967 -1.33118 C 1.43136 0.00005 0.2602 C 0.95036 -1.2185 -0.25422 H 1.82318 0.00006 1.2779 H 1.31161 -2.14516 0.19142 H 0.8142 -1.29961 -1.33118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950277 -1.218562 0.254219 2 1 0 -1.311473 -2.145243 -0.191423 3 1 0 -0.814115 -1.299667 1.331181 4 6 0 -1.431361 -0.000048 -0.260202 5 6 0 -0.950361 1.218501 0.254214 6 1 0 -1.823182 -0.000062 -1.277892 7 1 0 -1.311612 2.145155 -0.191438 8 1 0 -0.814206 1.299624 1.331176 9 6 0 0.950278 1.218562 -0.254214 10 1 0 1.311473 2.145240 0.191432 11 1 0 0.814122 1.299670 -1.331177 12 6 0 1.431360 0.000046 0.260204 13 6 0 0.950360 -1.218499 -0.254220 14 1 0 1.823175 0.000056 1.277897 15 1 0 1.311614 -2.145157 0.191422 16 1 0 0.814199 -1.299612 -1.331182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089861 0.000000 3 H 1.088561 1.811267 0.000000 4 C 1.407426 2.149643 2.145344 0.000000 5 C 2.437063 3.412297 2.742187 1.407425 0.000000 6 H 2.143378 2.458468 3.084550 1.090512 2.143376 7 H 3.412296 4.290398 3.799035 2.149643 1.089860 8 H 2.742191 3.799038 2.599291 2.145346 1.088562 9 C 3.132122 4.053966 3.459485 2.675304 1.967467 10 H 4.053963 5.043279 4.205299 3.511321 2.445134 11 H 3.459491 4.205308 4.061509 2.806857 2.373490 12 C 2.675301 3.511320 2.806849 2.909638 2.675306 13 C 1.967468 2.445135 2.373490 2.675304 3.132126 14 H 3.197653 4.072742 2.940649 3.599688 3.197661 15 H 2.445132 2.650878 2.555901 3.511320 4.053970 16 H 2.373487 2.555900 3.120831 2.806850 3.459486 6 7 8 9 10 6 H 0.000000 7 H 2.458463 0.000000 8 H 3.084551 1.811267 0.000000 9 C 3.197662 2.445130 2.373486 0.000000 10 H 4.072750 2.650880 2.555894 1.089860 0.000000 11 H 2.940666 2.555894 3.120829 1.088562 1.811266 12 C 3.599692 3.511320 2.806858 1.407426 2.149642 13 C 3.197660 4.053964 3.459497 2.437061 3.412294 14 H 4.452862 4.072749 2.940662 2.143378 2.458467 15 H 4.072746 5.043280 4.205314 3.412296 4.290397 16 H 2.940654 4.205295 4.061512 2.742185 3.799031 11 12 13 14 15 11 H 0.000000 12 C 2.145344 0.000000 13 C 2.742184 1.407425 0.000000 14 H 3.084550 1.090513 2.143377 0.000000 15 H 3.799031 2.149643 1.089861 2.458467 0.000000 16 H 2.599282 2.145346 1.088562 3.084552 1.811268 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950279 -1.218560 0.254219 2 1 0 -1.311477 -2.145240 -0.191423 3 1 0 -0.814117 -1.299665 1.331181 4 6 0 -1.431361 -0.000045 -0.260202 5 6 0 -0.950358 1.218503 0.254214 6 1 0 -1.823182 -0.000058 -1.277892 7 1 0 -1.311607 2.145158 -0.191438 8 1 0 -0.814203 1.299626 1.331176 9 6 0 0.950281 1.218560 -0.254214 10 1 0 1.311478 2.145237 0.191432 11 1 0 0.814125 1.299668 -1.331177 12 6 0 1.431360 0.000043 0.260204 13 6 0 0.950358 -1.218501 -0.254220 14 1 0 1.823175 0.000052 1.277897 15 1 0 1.311610 -2.145160 0.191422 16 1 0 0.814197 -1.299614 -1.331182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154049 4.0711516 2.4595375 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 230.6387246244 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= 4.42D-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=19627039. 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) = -234.556982984 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0102 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=19573683. 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= 1.25D+02 8.86D+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= 2.04D+01 8.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.99D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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 -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16935 Alpha occ. eigenvalues -- -10.16935 -0.80659 -0.74818 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54154 -0.46977 -0.44895 -0.43223 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36424 -0.35737 -0.34740 Alpha occ. eigenvalues -- -0.33448 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01121 0.06357 0.10946 0.11178 0.13037 Alpha virt. eigenvalues -- 0.14654 0.15199 0.15430 0.18921 0.19154 Alpha virt. eigenvalues -- 0.19792 0.19919 0.22334 0.30422 0.31677 Alpha virt. eigenvalues -- 0.35237 0.35282 0.50258 0.51130 0.51631 Alpha virt. eigenvalues -- 0.52411 0.57506 0.57626 0.60941 0.62536 Alpha virt. eigenvalues -- 0.63427 0.64909 0.66893 0.74337 0.74753 Alpha virt. eigenvalues -- 0.79554 0.80640 0.81028 0.83908 0.85957 Alpha virt. eigenvalues -- 0.86130 0.87829 0.90601 0.93799 0.94169 Alpha virt. eigenvalues -- 0.94243 0.96056 0.97658 1.04810 1.16475 Alpha virt. eigenvalues -- 1.17993 1.22320 1.24497 1.37534 1.39591 Alpha virt. eigenvalues -- 1.40550 1.52919 1.56371 1.58513 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74583 1.80038 1.80953 1.89200 Alpha virt. eigenvalues -- 1.95339 2.01559 2.04010 2.08516 2.08593 Alpha virt. eigenvalues -- 2.09173 2.24254 2.24538 2.26417 2.27475 Alpha virt. eigenvalues -- 2.28716 2.29594 2.31012 2.47299 2.51655 Alpha virt. eigenvalues -- 2.58650 2.59409 2.76206 2.79167 2.81329 Alpha virt. eigenvalues -- 2.84721 4.14473 4.25296 4.26659 4.42188 Alpha virt. eigenvalues -- 4.42278 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.359569 0.375402 0.552896 -0.047612 -0.053277 2 H 0.359569 0.577361 -0.041720 -0.028098 0.005480 -0.007270 3 H 0.375402 -0.041720 0.575627 -0.033093 -0.008058 0.005621 4 C 0.552896 -0.028098 -0.033093 4.831534 0.552896 0.377865 5 C -0.047612 0.005480 -0.008058 0.552896 5.092113 -0.053277 6 H -0.053277 -0.007270 0.005621 0.377865 -0.053277 0.616933 7 H 0.005480 -0.000204 -0.000122 -0.028098 0.359569 -0.007270 8 H -0.008058 -0.000122 0.004814 -0.033093 0.375402 0.005621 9 C -0.021670 0.000565 -0.000151 -0.040069 0.148790 -0.001123 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009396 -0.000048 11 H -0.000151 -0.000044 0.000066 -0.007666 -0.023423 0.001525 12 C -0.040069 0.002173 -0.007666 -0.055277 -0.040069 -0.000546 13 C 0.148790 -0.009396 -0.023423 -0.040069 -0.021670 -0.001123 14 H -0.001123 -0.000048 0.001525 -0.000546 -0.001123 0.000027 15 H -0.009396 -0.000789 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023423 -0.002091 0.002413 -0.007666 -0.000151 0.001525 7 8 9 10 11 12 1 C 0.005480 -0.008058 -0.021670 0.000565 -0.000151 -0.040069 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004814 -0.000151 -0.000044 0.000066 -0.007666 4 C -0.028098 -0.033093 -0.040069 0.002173 -0.007666 -0.055277 5 C 0.359569 0.375402 0.148790 -0.009396 -0.023423 -0.040069 6 H -0.007270 0.005621 -0.001123 -0.000048 0.001525 -0.000546 7 H 0.577361 -0.041720 -0.009396 -0.000789 -0.002091 0.002173 8 H -0.041720 0.575627 -0.023423 -0.002091 0.002413 -0.007666 9 C -0.009396 -0.023423 5.092115 0.359569 0.375402 0.552896 10 H -0.000789 -0.002091 0.359569 0.577361 -0.041720 -0.028098 11 H -0.002091 0.002413 0.375402 -0.041720 0.575627 -0.033093 12 C 0.002173 -0.007666 0.552896 -0.028098 -0.033093 4.831535 13 C 0.000565 -0.000151 -0.047612 0.005480 -0.008058 0.552896 14 H -0.000048 0.001525 -0.053277 -0.007270 0.005621 0.377865 15 H -0.000002 -0.000044 0.005480 -0.000204 -0.000122 -0.028098 16 H -0.000044 0.000066 -0.008058 -0.000122 0.004814 -0.033093 13 14 15 16 1 C 0.148790 -0.001123 -0.009396 -0.023423 2 H -0.009396 -0.000048 -0.000789 -0.002091 3 H -0.023423 0.001525 -0.002091 0.002413 4 C -0.040069 -0.000546 0.002173 -0.007666 5 C -0.021670 -0.001123 0.000565 -0.000151 6 H -0.001123 0.000027 -0.000048 0.001525 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000151 0.001525 -0.000044 0.000066 9 C -0.047612 -0.053277 0.005480 -0.008058 10 H 0.005480 -0.007270 -0.000204 -0.000122 11 H -0.008058 0.005621 -0.000122 0.004814 12 C 0.552896 0.377865 -0.028098 -0.033093 13 C 5.092114 -0.053276 0.359569 0.375402 14 H -0.053276 0.616933 -0.007270 0.005621 15 H 0.359569 -0.007270 0.577361 -0.041720 16 H 0.375402 0.005621 -0.041720 0.575627 Mulliken charges: 1 1 C -0.330038 2 H 0.144636 3 H 0.150900 4 C -0.045862 5 C -0.330037 6 H 0.114865 7 H 0.144636 8 H 0.150900 9 C -0.330038 10 H 0.144636 11 H 0.150900 12 C -0.045862 13 C -0.330037 14 H 0.114865 15 H 0.144636 16 H 0.150900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034502 4 C 0.069003 5 C -0.034501 9 C -0.034502 12 C 0.069003 13 C -0.034501 APT charges: 1 1 C 0.126288 2 H -0.001750 3 H -0.029312 4 C -0.199713 5 C 0.126288 6 H 0.009261 7 H -0.001750 8 H -0.029312 9 C 0.126288 10 H -0.001750 11 H -0.029312 12 C -0.199714 13 C 0.126289 14 H 0.009262 15 H -0.001750 16 H -0.029312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095225 4 C -0.190451 5 C 0.095226 9 C 0.095225 12 C -0.190452 13 C 0.095227 Electronic spatial extent (au): = 571.0106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3970 YY= -35.5133 ZZ= -36.3845 XY= -0.0002 XZ= 1.6707 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2988 YY= 2.5849 ZZ= 1.7138 XY= -0.0002 XZ= 1.6707 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9821 YYYY= -319.7697 ZZZZ= -91.2954 XXXY= -0.0014 XXXZ= 10.2052 YYYX= -0.0003 YYYZ= 0.0003 ZZZX= 1.4153 ZZZY= 0.0000 XXYY= -111.3964 XXZZ= -73.1079 YYZZ= -70.6226 XXYZ= 0.0001 YYXZ= 3.3167 ZZXY= 0.0000 N-N= 2.306387246244D+02 E-N=-1.003413464462D+03 KE= 2.321968230602D+02 Exact polarizability: 72.857 0.000 75.890 6.017 0.000 53.228 Approx polarizability: 136.594 0.000 119.549 14.514 0.000 78.973 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 --- -565.5563 -0.0007 0.0005 0.0008 20.5611 26.7602 Low frequencies --- 39.2261 194.3219 268.0448 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5412481 1.9460883 0.4004645 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 -- -565.5563 194.3219 268.0120 Red. masses -- 10.4780 2.1446 7.9644 Frc consts -- 1.9746 0.0477 0.3371 IR Inten -- 0.0828 0.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 3 1 -0.11 -0.03 0.01 0.17 0.20 0.14 0.14 -0.04 -0.04 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 6 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 7 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 0.14 0.04 -0.04 9 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 10 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 11 1 -0.11 -0.03 0.01 0.17 0.20 0.14 -0.14 0.04 0.04 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 14 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 15 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 16 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 -0.14 -0.04 0.04 4 5 6 A A A Frequencies -- 375.5231 387.7289 439.3294 Red. masses -- 1.9545 4.2981 1.7815 Frc consts -- 0.1624 0.3807 0.2026 IR Inten -- 3.2974 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 2 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 3 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 6 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 7 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 8 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 9 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 11 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 14 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9230 518.3153 780.2617 Red. masses -- 1.5358 2.7516 1.3929 Frc consts -- 0.2145 0.4355 0.4996 IR Inten -- 1.2431 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 2 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 3 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 0.03 -0.02 6 1 0.39 0.00 -0.08 0.58 0.00 -0.12 -0.46 0.00 0.17 7 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.27 0.01 0.16 8 1 -0.20 0.26 0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 9 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 0.03 0.02 10 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 11 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 14 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 15 1 0.00 -0.03 -0.23 0.05 0.01 0.04 0.27 -0.01 -0.16 16 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.4477 828.4715 882.6532 Red. masses -- 1.7479 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5143 IR Inten -- 168.4194 0.0000 30.2563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 2 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 3 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 4 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 5 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 6 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 7 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 8 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 9 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 10 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 11 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 12 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 14 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 15 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 16 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.5442 988.8143 989.9613 Red. masses -- 1.2567 1.6852 1.1776 Frc consts -- 0.6550 0.9708 0.6799 IR Inten -- 1.1130 0.0000 18.8848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 2 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 3 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 6 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 7 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 8 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 9 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 10 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 11 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 14 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 15 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1062 1036.8076 1053.4087 Red. masses -- 1.0373 1.6525 1.2826 Frc consts -- 0.6137 1.0466 0.8385 IR Inten -- 0.0000 0.2411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 2 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 3 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 6 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 7 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 8 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 9 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 10 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 11 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 14 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 15 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 16 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1056.0409 1127.1219 1127.5373 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9205 0.9056 IR Inten -- 1.4564 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 2 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 3 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 5 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 6 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 7 1 0.20 0.09 0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 8 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 9 6 0.01 0.01 -0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 10 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 11 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 12 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 13 6 -0.01 0.01 0.02 0.06 0.02 -0.02 0.03 0.03 0.05 14 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 15 1 0.20 0.09 0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 16 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.8150 1260.0713 1271.7383 Red. masses -- 1.3812 1.4092 1.8645 Frc consts -- 1.0966 1.3183 1.7767 IR Inten -- 0.5146 1.4918 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 3 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 6 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 7 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 8 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 9 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 11 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 14 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 15 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 16 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1463 1301.7574 1439.5613 Red. masses -- 1.2884 2.0184 1.4085 Frc consts -- 1.2772 2.0152 1.7198 IR Inten -- 0.0000 1.7129 0.5822 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 3 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 7 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 8 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 9 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 11 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 15 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 16 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5528 1549.5302 1550.5133 Red. masses -- 1.2270 1.2604 1.2373 Frc consts -- 1.5676 1.7830 1.7525 IR Inten -- 0.0000 7.3096 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 2 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 3 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 4 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 5 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 6 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 7 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 8 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 9 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 10 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 11 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 12 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 13 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 14 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 15 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 16 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.1317 1609.7046 3128.0849 Red. masses -- 1.6169 2.9437 1.0584 Frc consts -- 2.3069 4.4940 6.1015 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 2 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 3 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 4 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 5 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 7 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 8 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 9 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 11 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 13 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 15 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 16 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 34 35 36 A A A Frequencies -- 3129.1212 3132.2899 3132.8266 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1067 6.1119 6.1306 IR Inten -- 25.2780 52.7866 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 2 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 3 1 -0.05 0.01 -0.29 0.05 -0.02 0.35 0.05 -0.01 0.28 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 6 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 7 1 0.12 -0.31 0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 8 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 9 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 11 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 14 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 15 1 0.12 -0.31 0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 16 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 37 38 39 A A A Frequencies -- 3143.9167 3145.1943 3196.6346 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3392 6.3300 6.7121 IR Inten -- 21.8177 0.0001 11.1782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 3 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 7 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 8 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 11 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 15 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 16 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3199.9528 3200.7638 3202.9912 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7230 6.7239 6.7218 IR Inten -- 0.0000 0.0000 62.0411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.11 0.30 0.14 0.11 0.30 0.14 -0.11 -0.28 -0.13 3 1 0.05 -0.03 0.34 0.05 -0.03 0.36 -0.05 0.03 -0.35 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 8 1 0.05 0.03 0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 11 1 -0.05 0.03 -0.34 -0.05 0.03 -0.36 -0.05 0.03 -0.35 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 0.000 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.68536 443.29993 733.77259 X 0.99990 -0.00002 0.01409 Y 0.00002 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21670 0.19538 0.11804 Rotational constants (GHZ): 4.51540 4.07115 2.45954 1 imaginary frequencies ignored. Zero-point vibrational energy 372975.5 (Joules/Mol) 89.14327 (Kcal/Mol) Vibrational temperatures: 279.59 385.61 540.29 557.85 632.10 (Kelvin) 700.57 745.74 1122.62 1138.72 1191.98 1269.94 1353.23 1422.68 1424.33 1441.81 1491.73 1515.62 1519.41 1621.67 1622.27 1670.15 1812.96 1829.75 1866.30 1872.94 2071.21 2118.67 2229.43 2230.84 2238.92 2316.00 4500.61 4502.10 4506.66 4507.43 4523.39 4525.23 4599.24 4604.01 4605.18 4608.38 Zero-point correction= 0.142059 (Hartree/Particle) Thermal correction to Energy= 0.142059 Thermal correction to Enthalpy= 0.142059 Thermal correction to Gibbs Free Energy= 0.142059 Sum of electronic and zero-point Energies= -234.414924 Sum of electronic and thermal Energies= -234.414924 Sum of electronic and thermal Enthalpies= -234.414924 Sum of electronic and thermal Free Energies= -234.414924 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.143 5.962 -53.005 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -34.934 Rotational 0.000 2.981 -18.071 Vibrational 89.143 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -13.321107 -30.672982 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.190419D-08 -8.720290 -20.079209 Rotational 0.250716D-04 -4.600817 -10.593773 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010513 -0.000066349 0.000017621 2 1 -0.000003766 -0.000008250 -0.000003076 3 1 -0.000004611 -0.000009075 0.000013021 4 6 -0.000043562 -0.000000105 -0.000051158 5 6 0.000012132 0.000066510 0.000017959 6 1 -0.000000052 -0.000000175 -0.000009463 7 1 -0.000004258 0.000008554 -0.000003005 8 1 -0.000004964 0.000008936 0.000012748 9 6 -0.000011049 0.000065929 -0.000018384 10 1 0.000003954 0.000008999 0.000003403 11 1 0.000004668 0.000009104 -0.000012745 12 6 0.000043653 0.000000220 0.000051484 13 6 -0.000011917 -0.000066915 -0.000017717 14 1 0.000000137 0.000000018 0.000009000 15 1 0.000003978 -0.000008405 0.000003033 16 1 0.000005143 -0.000008998 -0.000012722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066915 RMS 0.000025071 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 --- -0.13817 0.00299 0.00951 0.01196 0.01293 Eigenvalues --- 0.01682 0.01963 0.02364 0.03261 0.03548 Eigenvalues --- 0.03836 0.04352 0.04706 0.04982 0.05139 Eigenvalues --- 0.06650 0.06965 0.07657 0.08583 0.08922 Eigenvalues --- 0.08997 0.14201 0.15228 0.15233 0.15898 Eigenvalues --- 0.16169 0.19145 0.20999 0.27690 0.32607 Eigenvalues --- 0.41580 0.49405 0.61267 0.64817 0.80476 Eigenvalues --- 0.90094 0.90458 0.90926 1.02124 1.08398 Eigenvalues --- 1.09703 1.19483 Eigenvalue 1 is -1.38D-01 should be greater than 0.000000 Eigenvector: X9 X1 X13 X5 Z13 1 0.48154 0.48154 -0.48154 -0.48154 0.08759 Z1 Z5 Z9 Y4 Y12 1 -0.08759 0.08759 -0.08759 0.07118 0.07118 Angle between quadratic step and forces= 67.47 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000007 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.79576 0.00001 0.00000 -0.00013 -0.00013 -1.79589 Y1 -2.30275 -0.00007 0.00000 -0.00024 -0.00023 -2.30298 Z1 0.48040 0.00002 0.00000 0.00004 0.00005 0.48045 X2 -2.47832 0.00000 0.00000 -0.00024 -0.00024 -2.47856 Y2 -4.05392 -0.00001 0.00000 -0.00013 -0.00013 -4.05405 Z2 -0.36174 0.00000 0.00000 -0.00016 -0.00015 -0.36188 X3 -1.53845 0.00000 0.00000 -0.00019 -0.00017 -1.53862 Y3 -2.45601 -0.00001 0.00000 -0.00052 -0.00052 -2.45653 Z3 2.51557 0.00001 0.00000 0.00006 0.00007 2.51564 X4 -2.70488 -0.00004 0.00000 -0.00010 -0.00010 -2.70498 Y4 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 Z4 -0.49171 -0.00005 0.00000 0.00009 0.00011 -0.49160 X5 -1.79592 0.00001 0.00000 -0.00012 -0.00012 -1.79604 Y5 2.30263 0.00007 0.00000 0.00023 0.00023 2.30287 Z5 0.48039 0.00002 0.00000 0.00004 0.00006 0.48045 X6 -3.44531 0.00000 0.00000 -0.00011 -0.00012 -3.44544 Y6 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00011 Z6 -2.41487 -0.00001 0.00000 0.00007 0.00010 -2.41477 X7 -2.47859 0.00000 0.00000 -0.00024 -0.00024 -2.47883 Y7 4.05376 0.00001 0.00000 0.00013 0.00013 4.05389 Z7 -0.36177 0.00000 0.00000 -0.00014 -0.00012 -0.36188 X8 -1.53863 0.00000 0.00000 -0.00018 -0.00016 -1.53878 Y8 2.45593 0.00001 0.00000 0.00050 0.00050 2.45644 Z8 2.51556 0.00001 0.00000 0.00007 0.00008 2.51564 X9 1.79577 -0.00001 0.00000 0.00013 0.00013 1.79589 Y9 2.30275 0.00007 0.00000 0.00024 0.00024 2.30298 Z9 -0.48039 -0.00002 0.00000 -0.00005 -0.00006 -0.48045 X10 2.47832 0.00000 0.00000 0.00023 0.00024 2.47856 Y10 4.05392 0.00001 0.00000 0.00013 0.00013 4.05405 Z10 0.36175 0.00000 0.00000 0.00015 0.00013 0.36188 X11 1.53847 0.00000 0.00000 0.00017 0.00015 1.53862 Y11 2.45602 0.00001 0.00000 0.00051 0.00051 2.45653 Z11 -2.51556 -0.00001 0.00000 -0.00007 -0.00008 -2.51564 X12 2.70488 0.00004 0.00000 0.00010 0.00010 2.70498 Y12 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Z12 0.49171 0.00005 0.00000 -0.00009 -0.00011 0.49160 X13 1.79592 -0.00001 0.00000 0.00013 0.00012 1.79604 Y13 -2.30263 -0.00007 0.00000 -0.00024 -0.00024 -2.30287 Z13 -0.48041 -0.00002 0.00000 -0.00003 -0.00005 -0.48045 X14 3.44530 0.00000 0.00000 0.00012 0.00014 3.44544 Y14 0.00011 0.00000 0.00000 0.00001 0.00001 0.00011 Z14 2.41488 0.00001 0.00000 -0.00008 -0.00011 2.41477 X15 2.47859 0.00000 0.00000 0.00023 0.00024 2.47883 Y15 -4.05376 -0.00001 0.00000 -0.00013 -0.00013 -4.05389 Z15 0.36174 0.00000 0.00000 0.00017 0.00015 0.36188 X16 1.53861 0.00001 0.00000 0.00019 0.00017 1.53878 Y16 -2.45591 -0.00001 0.00000 -0.00052 -0.00052 -2.45643 Z16 -2.51557 -0.00001 0.00000 -0.00006 -0.00007 -2.51564 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 9 19:37:44 2014.