Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87980/Gau-22031.inp" -scrdir="/home/scan-user-1/run/87980/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22032. 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 12-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6500490.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; ------------- Effectivly 0K ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.44694 1.43716 0.48958 C -1.32288 0.70361 -0.28981 H -0.12641 1.06849 1.45729 H -0.39406 2.51752 0.37882 H -1.87073 1.21341 -1.08107 C -1.3229 -0.70358 -0.28982 C -0.44698 -1.43716 0.48958 H -1.87075 -1.21337 -1.08108 H -0.39412 -2.51752 0.37882 H -0.12644 -1.0685 1.45729 C 1.57682 -0.693 -0.22732 C 1.57682 0.69297 -0.22732 H 2.07568 -1.23591 0.57042 H 1.47374 -1.23596 -1.16008 H 1.47374 1.23593 -1.16009 H 2.07568 1.23589 0.57041 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 -0.446937 1.437159 0.489578 2 6 0 -1.322882 0.703608 -0.289813 3 1 0 -0.126414 1.068488 1.457292 4 1 0 -0.394061 2.517518 0.378824 5 1 0 -1.870726 1.213411 -1.081072 6 6 0 -1.322896 -0.703582 -0.289818 7 6 0 -0.446976 -1.437159 0.489576 8 1 0 -1.870748 -1.213370 -1.081081 9 1 0 -0.394119 -2.517518 0.378815 10 1 0 -0.126439 -1.068497 1.457287 11 6 0 1.576820 -0.692998 -0.227321 12 6 0 1.576817 0.692974 -0.227324 13 1 0 2.075679 -1.235913 0.570423 14 1 0 1.473736 -1.235957 -1.160081 15 1 0 1.473739 1.235925 -1.160089 16 1 0 2.075682 1.235894 0.570413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383050 0.000000 3 H 1.084031 2.148732 0.000000 4 H 1.087308 2.144774 1.826038 0.000000 5 H 2.131708 1.089093 3.083329 2.452046 0.000000 6 C 2.440806 1.407190 2.761194 3.418377 2.145009 7 C 2.874318 2.440808 2.705088 3.956581 3.394042 8 H 3.394041 2.145010 3.833134 4.269830 2.426781 9 H 3.956580 3.418379 3.754227 5.035036 4.269832 10 H 2.705086 2.761194 2.136985 3.754225 3.833133 11 C 3.024418 3.219112 2.973510 3.815652 4.030987 12 C 2.272298 2.900392 2.424858 2.753314 3.589609 13 H 3.676335 4.006490 3.308476 4.497174 4.929578 14 H 3.681835 3.512884 3.836872 4.466035 4.146212 15 H 2.539861 2.976883 3.072329 2.738505 3.345474 16 H 2.531926 3.545921 2.379875 2.789067 4.278089 6 7 8 9 10 6 C 0.000000 7 C 1.383050 0.000000 8 H 1.089093 2.131706 0.000000 9 H 2.144775 1.087307 2.452046 0.000000 10 H 2.148732 1.084030 3.083328 1.826038 0.000000 11 C 2.900409 2.272326 3.589626 2.753339 2.424870 12 C 3.219101 3.024426 4.030974 3.815659 2.973512 13 H 3.545942 2.531961 4.278114 2.789109 2.379891 14 H 2.976900 2.539879 3.345493 2.738518 3.072331 15 H 3.512866 3.681836 4.146189 4.466033 3.836872 16 H 4.006482 3.676350 4.929568 4.497191 3.308489 11 12 13 14 15 11 C 0.000000 12 C 1.385972 0.000000 13 H 1.086284 2.146129 0.000000 14 H 1.084192 2.145096 1.832206 0.000000 15 H 2.145093 1.084192 3.076847 2.471882 0.000000 16 H 2.146128 1.086284 2.471807 3.076848 1.832204 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 0.446938 -1.437159 0.489578 2 6 0 1.322882 -0.703608 -0.289813 3 1 0 0.126415 -1.068488 1.457292 4 1 0 0.394062 -2.517518 0.378824 5 1 0 1.870727 -1.213410 -1.081072 6 6 0 1.322896 0.703582 -0.289818 7 6 0 0.446975 1.437159 0.489576 8 1 0 1.870748 1.213371 -1.081081 9 1 0 0.394118 2.517518 0.378815 10 1 0 0.126439 1.068497 1.457287 11 6 0 -1.576820 0.692997 -0.227321 12 6 0 -1.576817 -0.692975 -0.227324 13 1 0 -2.075679 1.235912 0.570423 14 1 0 -1.473736 1.235956 -1.160081 15 1 0 -1.473738 -1.235926 -1.160089 16 1 0 -2.075681 -1.235895 0.570413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406275 3.4575614 2.2552154 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 223.9770475880 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= 2.28D-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) = -234.543896555 A.U. after 13 cycles NFock= 13 Conv=0.88D-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=19573697. 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= 1.15D+02 7.24D+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= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 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 -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58425 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65789 0.67237 0.67545 0.73023 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98967 1.00751 1.05957 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23212 1.28857 1.38666 Alpha virt. eigenvalues -- 1.39799 1.49549 1.52970 1.60925 1.61222 Alpha virt. eigenvalues -- 1.73966 1.76516 1.82978 1.92163 1.93228 Alpha virt. eigenvalues -- 1.96088 1.97569 1.99291 2.03555 2.05343 Alpha virt. eigenvalues -- 2.09033 2.13046 2.19532 2.19766 2.25199 Alpha virt. eigenvalues -- 2.27790 2.27835 2.43193 2.52855 2.57664 Alpha virt. eigenvalues -- 2.60459 2.60926 2.67136 2.70071 2.87020 Alpha virt. eigenvalues -- 3.05003 4.12012 4.22894 4.27926 4.28734 Alpha virt. eigenvalues -- 4.43248 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097605 0.564559 0.370663 0.362273 -0.059614 -0.043049 2 C 0.564559 4.789076 -0.029610 -0.026902 0.369503 0.546377 3 H 0.370663 -0.029610 0.564546 -0.043173 0.005451 -0.013392 4 H 0.362273 -0.026902 -0.043173 0.573357 -0.007312 0.005469 5 H -0.059614 0.369503 0.005451 -0.007312 0.617449 -0.045299 6 C -0.043049 0.546377 -0.013392 0.005469 -0.045299 4.789072 7 C -0.030617 -0.043049 0.005835 0.000390 0.006654 0.564561 8 H 0.006654 -0.045299 -0.000012 -0.000159 -0.008005 0.369503 9 H 0.000390 0.005469 -0.000092 -0.000007 -0.000159 -0.026902 10 H 0.005835 -0.013392 0.005134 -0.000092 -0.000012 -0.029610 11 C -0.014186 -0.022206 -0.006333 0.000938 -0.000100 -0.013593 12 C 0.090586 -0.013595 -0.013427 -0.004595 0.000601 -0.022206 13 H 0.000867 0.000523 0.000433 -0.000025 0.000006 0.000309 14 H 0.000600 0.000449 -0.000001 -0.000024 -0.000006 -0.002514 15 H -0.007003 -0.002514 0.000917 -0.000780 0.000399 0.000449 16 H -0.008624 0.000309 -0.002765 0.000387 -0.000044 0.000523 7 8 9 10 11 12 1 C -0.030617 0.006654 0.000390 0.005835 -0.014186 0.090586 2 C -0.043049 -0.045299 0.005469 -0.013392 -0.022206 -0.013595 3 H 0.005835 -0.000012 -0.000092 0.005134 -0.006333 -0.013427 4 H 0.000390 -0.000159 -0.000007 -0.000092 0.000938 -0.004595 5 H 0.006654 -0.008005 -0.000159 -0.000012 -0.000100 0.000601 6 C 0.564561 0.369503 -0.026902 -0.029610 -0.013593 -0.022206 7 C 5.097602 -0.059614 0.362274 0.370663 0.090583 -0.014185 8 H -0.059614 0.617449 -0.007312 0.005451 0.000601 -0.000100 9 H 0.362274 -0.007312 0.573356 -0.043174 -0.004594 0.000937 10 H 0.370663 0.005451 -0.043174 0.564546 -0.013426 -0.006333 11 C 0.090583 0.000601 -0.004594 -0.013426 5.022953 0.570332 12 C -0.014185 -0.000100 0.000937 -0.006333 0.570332 5.022952 13 H -0.008622 -0.000044 0.000387 -0.002765 0.376827 -0.038180 14 H -0.007002 0.000399 -0.000780 0.000917 0.382179 -0.034304 15 H 0.000600 -0.000006 -0.000024 -0.000001 -0.034304 0.382179 16 H 0.000867 0.000006 -0.000025 0.000433 -0.038179 0.376826 13 14 15 16 1 C 0.000867 0.000600 -0.007003 -0.008624 2 C 0.000523 0.000449 -0.002514 0.000309 3 H 0.000433 -0.000001 0.000917 -0.002765 4 H -0.000025 -0.000024 -0.000780 0.000387 5 H 0.000006 -0.000006 0.000399 -0.000044 6 C 0.000309 -0.002514 0.000449 0.000523 7 C -0.008622 -0.007002 0.000600 0.000867 8 H -0.000044 0.000399 -0.000006 0.000006 9 H 0.000387 -0.000780 -0.000024 -0.000025 10 H -0.002765 0.000917 -0.000001 0.000433 11 C 0.376827 0.382179 -0.034304 -0.038179 12 C -0.038180 -0.034304 0.382179 0.376826 13 H 0.570625 -0.042362 0.004827 -0.008119 14 H -0.042362 0.553316 -0.007938 0.004827 15 H 0.004827 -0.007938 0.553316 -0.042362 16 H -0.008119 0.004827 -0.042362 0.570626 Mulliken charges: 1 1 C -0.336940 2 C -0.079698 3 H 0.155826 4 H 0.140255 5 H 0.120489 6 C -0.079698 7 C -0.336939 8 H 0.120489 9 H 0.140255 10 H 0.155826 11 C -0.297490 12 C -0.297490 13 H 0.145314 14 H 0.152243 15 H 0.152243 16 H 0.145315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040858 2 C 0.040791 6 C 0.040791 7 C -0.040858 11 C 0.000066 12 C 0.000068 APT charges: 1 1 C 0.067026 2 C -0.060601 3 H -0.004462 4 H 0.002061 5 H 0.005080 6 C -0.060596 7 C 0.067021 8 H 0.005079 9 H 0.002061 10 H -0.004460 11 C -0.008338 12 C -0.008334 13 H 0.004338 14 H -0.005106 15 H -0.005107 16 H 0.004338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064625 2 C -0.055521 6 C -0.055517 7 C 0.064622 11 C -0.009106 12 C -0.009104 Electronic spatial extent (au): = 615.2085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3942 Y= 0.0000 Z= 0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6283 ZZ= -36.6993 XY= 0.0000 XZ= -2.5898 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9826 YY= 2.0268 ZZ= 0.9557 XY= 0.0000 XZ= -2.5898 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6416 YYY= 0.0000 ZZZ= 0.1712 XYY= -1.1164 XXY= 0.0000 XXZ= -1.8800 XZZ= -1.1872 YZZ= 0.0000 YYZ= -1.1642 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2496 YYYY= -313.5904 ZZZZ= -102.5874 XXXY= 0.0001 XXXZ= -16.8157 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= -2.7283 ZZZY= 0.0000 XXYY= -122.2961 XXZZ= -82.8252 YYZZ= -71.9602 XXYZ= 0.0000 YYXZ= -4.1439 ZZXY= 0.0000 N-N= 2.239770475880D+02 E-N=-9.900784089532D+02 KE= 2.321594541592D+02 Exact polarizability: 76.083 0.000 80.747 -6.787 0.000 50.528 Approx polarizability: 130.599 0.000 137.839 -12.373 0.000 74.223 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 --- -524.9869 -6.2734 -0.0006 -0.0005 0.0006 10.3533 Low frequencies --- 19.8539 135.8518 203.7858 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9395328 3.0774960 0.8394622 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 -- -524.9866 135.7966 203.7727 Red. masses -- 8.2382 2.1665 3.9499 Frc consts -- 1.3378 0.0235 0.0966 IR Inten -- 5.7949 0.7229 0.9937 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 -0.22 0.12 -0.11 2 6 0.01 -0.07 0.02 0.02 0.02 -0.04 -0.10 0.05 -0.06 3 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 0.07 -0.01 4 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 -0.31 0.13 -0.15 5 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 -0.20 0.04 -0.13 6 6 0.01 0.07 0.02 -0.02 0.02 0.04 0.10 0.05 0.06 7 6 0.36 0.12 0.11 -0.09 -0.06 0.05 0.22 0.12 0.11 8 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 0.20 0.04 0.13 9 1 0.24 0.10 0.06 -0.10 -0.06 0.13 0.31 0.13 0.15 10 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 0.07 0.01 11 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 -0.06 -0.16 -0.12 12 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 0.06 -0.16 0.12 13 1 0.09 0.05 0.06 0.06 0.29 -0.35 -0.04 -0.02 -0.21 14 1 0.13 0.04 0.02 0.21 -0.20 -0.29 0.08 -0.29 -0.18 15 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 -0.08 -0.29 0.18 16 1 0.09 -0.05 0.06 -0.06 0.29 0.35 0.04 -0.02 0.21 4 5 6 A A A Frequencies -- 284.4887 377.1257 404.6943 Red. masses -- 2.7213 2.5726 2.8934 Frc consts -- 0.1298 0.2156 0.2792 IR Inten -- 0.3295 0.1092 2.3304 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.16 -0.02 0.22 0.03 -0.04 0.04 -0.02 2 6 -0.16 0.00 -0.09 0.10 0.00 -0.05 0.02 0.06 0.05 3 1 0.14 0.14 0.15 0.00 0.47 -0.06 -0.29 0.09 -0.13 4 1 0.03 0.03 0.28 -0.06 0.20 0.33 0.12 0.02 0.07 5 1 -0.37 -0.03 -0.22 0.15 -0.12 0.06 0.14 0.02 0.16 6 6 -0.16 0.00 -0.09 0.10 0.00 -0.05 -0.02 0.06 -0.05 7 6 0.05 -0.04 0.16 -0.02 -0.22 0.03 0.04 0.04 0.02 8 1 -0.37 0.03 -0.22 0.15 0.12 0.06 -0.14 0.02 -0.16 9 1 0.03 -0.03 0.28 -0.06 -0.20 0.33 -0.12 0.02 -0.07 10 1 0.14 -0.14 0.15 0.00 -0.47 -0.06 0.29 0.09 0.13 11 6 0.10 0.00 -0.07 -0.08 0.00 -0.01 0.25 -0.10 0.07 12 6 0.10 0.00 -0.07 -0.08 0.00 -0.01 -0.25 -0.10 -0.07 13 1 -0.01 0.00 -0.14 -0.04 0.01 0.01 0.31 -0.04 0.07 14 1 0.27 0.01 -0.05 -0.11 0.01 -0.01 0.35 -0.08 0.09 15 1 0.27 -0.01 -0.05 -0.11 -0.01 -0.01 -0.35 -0.08 -0.09 16 1 -0.01 0.00 -0.14 -0.04 -0.01 0.01 -0.31 -0.04 -0.07 7 8 9 A A A Frequencies -- 490.5041 591.2455 624.0596 Red. masses -- 2.5094 2.0017 1.0935 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6225 0.0137 1.6080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 0.02 2 6 0.14 0.00 0.14 -0.10 0.11 0.11 -0.02 0.00 0.01 3 1 -0.31 -0.09 -0.14 -0.08 -0.48 0.21 -0.02 0.02 0.00 4 1 0.06 -0.03 -0.09 0.12 -0.04 -0.33 0.02 -0.01 0.06 5 1 0.40 -0.04 0.34 -0.21 0.02 0.10 -0.04 0.01 0.00 6 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 -0.02 0.00 0.01 7 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 0.02 8 1 -0.40 -0.04 -0.34 0.21 0.02 -0.10 -0.04 -0.01 0.00 9 1 -0.06 -0.03 0.09 -0.12 -0.04 0.33 0.02 0.01 0.06 10 1 0.31 -0.09 0.14 0.08 -0.48 -0.21 -0.02 -0.02 0.00 11 6 -0.09 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 6 0.09 0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 13 1 -0.08 0.06 -0.07 0.02 -0.01 0.02 0.44 -0.06 0.24 14 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 0.06 -0.07 15 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 -0.06 -0.07 16 1 0.08 0.06 0.07 -0.02 -0.01 -0.02 0.44 0.06 0.24 10 11 12 A A A Frequencies -- 696.8435 782.4930 815.2029 Red. masses -- 1.2074 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2191 0.5104 0.1685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.01 0.04 0.02 0.00 -0.01 0.02 2 6 -0.07 0.00 -0.04 0.12 -0.03 0.06 0.02 0.03 -0.01 3 1 -0.19 0.11 -0.14 0.30 -0.13 0.19 0.31 -0.15 0.19 4 1 0.32 -0.09 0.28 -0.42 0.10 -0.31 0.27 -0.04 0.06 5 1 0.37 -0.05 0.29 -0.12 0.02 -0.14 0.03 0.02 -0.01 6 6 -0.07 0.00 -0.04 -0.12 -0.03 -0.06 0.02 -0.03 -0.01 7 6 0.00 0.04 -0.01 -0.01 0.04 -0.02 0.00 0.01 0.02 8 1 0.37 0.05 0.29 0.12 0.02 0.14 0.03 -0.02 -0.01 9 1 0.32 0.09 0.28 0.42 0.10 0.31 0.27 0.04 0.06 10 1 -0.19 -0.11 -0.14 -0.30 -0.13 -0.19 0.31 0.15 0.19 11 6 0.02 0.00 0.02 0.04 -0.01 0.01 -0.02 0.04 -0.02 12 6 0.02 0.00 0.02 -0.04 -0.01 -0.01 -0.02 -0.04 -0.02 13 1 -0.02 -0.01 0.00 0.10 -0.01 0.05 -0.34 -0.14 -0.09 14 1 0.02 0.00 0.01 0.02 0.01 0.03 -0.33 0.05 -0.06 15 1 0.02 0.00 0.01 -0.02 0.01 -0.03 -0.33 -0.05 -0.06 16 1 -0.02 0.01 0.00 -0.10 -0.01 -0.05 -0.34 0.14 -0.09 13 14 15 A A A Frequencies -- 855.2946 910.3158 951.6099 Red. masses -- 1.0297 1.1533 1.3758 Frc consts -- 0.4438 0.5631 0.7341 IR Inten -- 0.2464 13.8150 17.0458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.09 -0.03 2 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 -0.06 0.03 3 1 -0.07 0.03 -0.04 -0.26 0.05 -0.12 -0.04 0.28 -0.18 4 1 -0.08 0.01 -0.03 -0.27 0.04 -0.16 -0.08 -0.13 0.42 5 1 0.00 -0.01 0.00 0.03 -0.03 0.05 -0.23 0.10 -0.27 6 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 0.06 0.03 7 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.09 -0.03 8 1 0.00 0.01 0.00 -0.03 -0.03 -0.05 -0.23 -0.10 -0.27 9 1 -0.08 -0.01 -0.03 0.27 0.04 0.16 -0.08 0.13 0.42 10 1 -0.07 -0.03 -0.04 0.26 0.05 0.12 -0.04 -0.28 -0.18 11 6 0.01 -0.01 -0.03 0.07 0.01 0.02 0.02 0.01 0.01 12 6 0.01 0.01 -0.03 -0.07 0.01 -0.02 0.02 -0.01 0.01 13 1 -0.12 -0.43 0.18 -0.34 -0.11 -0.14 -0.14 -0.04 -0.05 14 1 0.08 0.43 0.25 -0.36 -0.12 -0.11 -0.09 -0.04 -0.03 15 1 0.08 -0.43 0.25 0.36 -0.12 0.11 -0.09 0.04 -0.03 16 1 -0.12 0.43 0.18 0.34 -0.11 0.14 -0.14 0.04 -0.05 16 17 18 A A A Frequencies -- 971.5165 984.5832 992.4553 Red. masses -- 1.2874 1.3172 1.1331 Frc consts -- 0.7159 0.7523 0.6576 IR Inten -- 0.1553 2.8276 1.9993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 -0.04 0.01 -0.02 2 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 -0.01 3 1 -0.20 -0.07 -0.07 0.22 -0.02 0.07 0.19 -0.05 0.08 4 1 0.55 0.03 0.01 0.32 -0.04 0.19 0.14 -0.01 0.05 5 1 -0.30 0.07 -0.16 -0.25 0.04 -0.19 0.12 0.01 0.06 6 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.00 0.01 7 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 0.04 0.01 0.02 8 1 -0.30 -0.07 -0.16 0.25 0.04 0.19 -0.12 0.01 -0.06 9 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 -0.14 -0.01 -0.05 10 1 -0.20 0.07 -0.07 -0.22 -0.02 -0.07 -0.19 -0.05 -0.08 11 6 0.00 0.00 0.01 0.05 0.02 0.04 0.05 0.00 -0.04 12 6 0.00 0.00 0.01 -0.05 0.02 -0.04 -0.05 0.00 0.04 13 1 0.05 0.01 0.03 -0.39 -0.07 -0.17 0.29 -0.05 0.16 14 1 0.10 0.04 0.05 -0.06 -0.07 -0.03 -0.53 0.00 -0.11 15 1 0.10 -0.04 0.05 0.06 -0.07 0.03 0.53 0.00 0.11 16 1 0.05 -0.01 0.03 0.39 -0.07 0.17 -0.29 -0.05 -0.16 19 20 21 A A A Frequencies -- 1010.9706 1016.8300 1110.3281 Red. masses -- 1.1860 1.1253 1.6494 Frc consts -- 0.7142 0.6855 1.1981 IR Inten -- 27.8809 5.3522 1.4925 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.03 -0.02 0.02 0.00 0.07 0.03 -0.05 2 6 -0.01 0.01 -0.01 -0.04 -0.01 -0.04 -0.08 0.10 0.07 3 1 -0.45 -0.02 -0.13 0.34 -0.11 0.18 0.18 0.25 -0.10 4 1 -0.09 0.06 -0.19 -0.01 0.03 -0.08 -0.15 0.05 -0.01 5 1 -0.08 -0.07 -0.01 0.39 -0.08 0.31 0.16 0.55 -0.04 6 6 -0.01 -0.01 -0.01 0.04 -0.01 0.04 -0.08 -0.10 0.07 7 6 0.06 -0.02 0.03 0.02 0.02 0.00 0.07 -0.03 -0.05 8 1 -0.08 0.07 -0.01 -0.39 -0.08 -0.31 0.16 -0.55 -0.04 9 1 -0.09 -0.06 -0.19 0.01 0.03 0.08 -0.15 -0.05 -0.01 10 1 -0.45 0.02 -0.13 -0.34 -0.11 -0.18 0.18 -0.25 -0.10 11 6 0.05 0.00 0.02 0.02 0.00 0.03 0.01 -0.01 0.00 12 6 0.05 0.00 0.02 -0.02 0.00 -0.03 0.01 0.01 0.00 13 1 -0.28 -0.09 -0.11 -0.22 -0.02 -0.10 -0.08 -0.04 -0.03 14 1 -0.30 -0.13 -0.09 0.13 -0.02 0.03 -0.05 -0.04 -0.02 15 1 -0.30 0.13 -0.09 -0.13 -0.02 -0.03 -0.05 0.04 -0.02 16 1 -0.28 0.09 -0.11 0.22 -0.03 0.10 -0.08 0.04 -0.03 22 23 24 A A A Frequencies -- 1114.6087 1255.4700 1260.5102 Red. masses -- 1.5295 1.4108 1.7931 Frc consts -- 1.1195 1.3102 1.6786 IR Inten -- 0.4965 0.0409 0.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 2 6 0.02 -0.08 -0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 3 1 -0.22 -0.21 0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 4 1 0.38 0.13 -0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 5 1 -0.12 -0.32 0.02 0.06 0.09 -0.05 0.09 0.26 -0.15 6 6 -0.02 -0.08 0.05 -0.01 0.00 0.02 0.04 -0.04 -0.04 7 6 -0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 8 1 0.12 -0.32 -0.02 -0.06 0.09 0.05 0.09 -0.26 -0.15 9 1 -0.38 0.13 0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 10 1 0.22 -0.21 -0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 11 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.16 0.00 12 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.16 0.00 13 1 0.01 0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 14 1 0.01 0.00 0.00 -0.09 -0.45 -0.15 0.00 0.37 0.10 15 1 -0.01 0.00 0.00 0.09 -0.45 0.15 0.00 -0.37 0.10 16 1 -0.01 0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 25 26 27 A A A Frequencies -- 1281.3634 1326.9295 1454.9666 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5596 1.5187 IR Inten -- 0.2767 1.5198 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.09 0.06 0.00 -0.06 -0.01 0.00 0.02 2 6 0.05 -0.02 -0.08 -0.05 -0.01 0.06 -0.05 -0.06 0.06 3 1 -0.25 -0.27 0.14 0.19 0.23 -0.12 0.10 0.36 -0.10 4 1 0.05 -0.01 0.04 -0.03 0.02 -0.08 0.20 0.05 -0.40 5 1 0.23 0.42 -0.24 -0.21 -0.41 0.22 0.11 0.34 -0.09 6 6 -0.05 -0.02 0.08 -0.05 0.01 0.06 0.05 -0.06 -0.06 7 6 0.06 0.00 -0.09 0.06 0.00 -0.06 0.01 0.00 -0.02 8 1 -0.23 0.42 0.24 -0.21 0.41 0.22 -0.11 0.34 0.09 9 1 -0.05 -0.01 -0.04 -0.03 -0.02 -0.08 -0.20 0.05 0.40 10 1 0.25 -0.27 -0.14 0.19 -0.23 -0.12 -0.10 0.36 0.10 11 6 0.01 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 13 1 -0.08 -0.12 0.00 -0.05 0.20 -0.09 0.01 0.00 0.00 14 1 0.02 0.09 0.03 -0.08 0.21 0.05 0.01 0.00 0.00 15 1 -0.02 0.09 -0.03 -0.08 -0.21 0.05 -0.01 0.00 0.00 16 1 0.08 -0.12 0.00 -0.05 -0.20 -0.09 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4572 1514.3329 1567.9573 Red. masses -- 1.1082 1.6327 1.4340 Frc consts -- 1.4544 2.2060 2.0771 IR Inten -- 1.1762 6.8582 2.5632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 -0.04 -0.03 -0.05 0.04 2 6 0.00 0.00 0.00 0.02 0.16 -0.01 0.02 0.05 -0.02 3 1 0.01 0.00 0.00 -0.08 -0.30 0.05 0.03 0.32 -0.09 4 1 0.00 0.00 0.00 -0.27 -0.05 0.41 0.10 -0.02 -0.25 5 1 0.00 -0.01 0.00 -0.15 -0.22 0.13 -0.04 -0.06 0.01 6 6 0.00 0.00 0.00 0.02 -0.16 -0.01 0.02 -0.05 -0.02 7 6 0.00 0.00 0.00 0.03 0.01 -0.04 -0.03 0.05 0.04 8 1 0.00 -0.01 0.00 -0.15 0.22 0.13 -0.04 0.06 0.01 9 1 0.00 0.00 0.00 -0.27 0.05 0.41 0.10 0.02 -0.25 10 1 -0.01 0.00 0.00 -0.08 0.30 0.05 0.03 -0.32 -0.09 11 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 -0.01 12 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 -0.01 13 1 0.02 -0.38 0.31 0.03 -0.11 0.10 0.03 -0.27 0.27 14 1 0.19 -0.40 -0.24 0.09 -0.11 -0.06 0.18 -0.27 -0.20 15 1 -0.19 -0.40 0.24 0.09 0.11 -0.06 0.18 0.27 -0.20 16 1 -0.02 -0.38 -0.31 0.03 0.11 0.10 0.03 0.27 0.27 31 32 33 A A A Frequencies -- 1613.4722 1617.2799 3152.8177 Red. masses -- 2.4786 2.3653 1.0816 Frc consts -- 3.8017 3.6450 6.3342 IR Inten -- 1.3575 0.6244 4.0107 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 -0.06 -0.10 -0.10 0.10 0.00 0.01 0.00 2 6 -0.06 -0.16 0.04 0.11 0.10 -0.11 0.03 -0.03 -0.04 3 1 -0.06 -0.36 0.07 0.06 0.38 -0.03 -0.02 0.03 0.06 4 1 -0.07 0.07 0.22 0.16 -0.08 -0.33 -0.01 -0.20 -0.02 5 1 0.10 0.14 -0.05 -0.09 -0.37 0.04 -0.34 0.31 0.49 6 6 -0.06 0.16 0.04 -0.11 0.10 0.11 -0.03 -0.03 0.04 7 6 0.06 -0.09 -0.06 0.10 -0.10 -0.10 0.00 0.01 0.00 8 1 0.10 -0.14 -0.05 0.09 -0.37 -0.04 0.34 0.31 -0.49 9 1 -0.07 -0.07 0.22 -0.16 -0.08 0.33 0.01 -0.20 0.02 10 1 -0.06 0.36 0.07 -0.06 0.38 0.03 0.02 0.03 -0.06 11 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.21 0.23 -0.01 0.00 -0.01 -0.02 0.02 0.03 14 1 0.11 -0.22 -0.21 -0.01 0.00 0.00 0.00 0.01 -0.02 15 1 0.11 0.22 -0.21 0.01 0.00 0.00 0.00 0.01 0.02 16 1 -0.04 0.21 0.23 0.01 0.00 0.01 0.02 0.02 -0.03 34 35 36 A A A Frequencies -- 3162.2383 3163.1614 3170.4362 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2065 6.2759 6.2877 IR Inten -- 2.9858 23.2291 26.9142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.02 -0.03 0.03 2 6 0.01 0.00 -0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 3 1 0.04 -0.05 -0.13 0.10 -0.12 -0.29 0.12 -0.15 -0.35 4 1 0.01 0.15 0.02 0.02 0.48 0.06 0.02 0.51 0.06 5 1 -0.05 0.05 0.07 0.19 -0.18 -0.28 -0.09 0.07 0.12 6 6 -0.01 0.00 0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 7 6 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.02 -0.03 -0.03 8 1 0.05 0.05 -0.08 0.19 0.18 -0.28 0.08 0.07 -0.12 9 1 -0.01 0.15 -0.02 0.02 -0.48 0.06 -0.02 0.51 -0.06 10 1 -0.04 -0.05 0.13 0.10 0.12 -0.29 -0.12 -0.15 0.35 11 6 -0.02 0.04 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 12 6 0.02 0.04 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 13 1 0.24 -0.27 -0.41 -0.04 0.04 0.06 -0.08 0.09 0.13 14 1 -0.05 -0.19 0.34 0.01 0.03 -0.05 0.02 0.07 -0.12 15 1 0.05 -0.19 -0.34 0.01 -0.03 -0.05 -0.02 0.07 0.12 16 1 -0.24 -0.27 0.41 -0.03 -0.04 0.06 0.08 0.09 -0.14 37 38 39 A A A Frequencies -- 3174.4621 3177.5007 3239.1025 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3326 6.4426 6.8886 IR Inten -- 10.6514 7.5580 1.0694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.02 0.02 2 6 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 3 1 0.01 -0.02 -0.04 0.09 -0.11 -0.26 0.06 -0.07 -0.17 4 1 0.00 -0.01 0.00 0.01 0.28 0.03 -0.01 -0.16 -0.02 5 1 -0.10 0.09 0.14 -0.28 0.26 0.40 0.01 -0.01 -0.02 6 6 0.01 0.01 -0.01 0.03 0.02 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.02 -0.02 8 1 -0.10 -0.09 0.14 -0.28 -0.26 0.40 -0.01 -0.01 0.02 9 1 0.00 0.01 0.00 0.01 -0.28 0.03 0.01 -0.16 0.02 10 1 0.01 0.02 -0.04 0.09 0.11 -0.26 -0.06 -0.07 0.17 11 6 0.02 -0.05 0.00 0.00 0.01 0.00 -0.02 -0.01 0.06 12 6 0.02 0.05 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.06 13 1 -0.24 0.26 0.40 0.06 -0.07 -0.10 0.17 -0.19 -0.27 14 1 0.05 0.20 -0.36 -0.01 -0.05 0.10 0.06 0.27 -0.46 15 1 0.05 -0.20 -0.36 -0.01 0.05 0.10 -0.06 0.27 0.46 16 1 -0.24 -0.26 0.40 0.06 0.07 -0.10 -0.17 -0.19 0.27 40 41 42 A A A Frequencies -- 3244.7083 3247.1830 3263.4510 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0076 IR Inten -- 8.1866 15.9444 22.2562 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.04 0.01 -0.05 -0.04 0.00 0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.17 0.19 0.49 -0.16 0.18 0.47 0.02 -0.02 -0.06 4 1 0.03 0.43 0.04 0.02 0.38 0.03 0.00 -0.05 0.00 5 1 -0.04 0.04 0.06 -0.03 0.03 0.05 0.00 0.00 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.05 -0.04 -0.01 -0.05 0.04 0.00 -0.01 0.01 8 1 -0.04 -0.04 0.06 0.03 0.03 -0.05 0.00 0.00 -0.01 9 1 0.03 -0.42 0.04 -0.02 0.38 -0.04 0.00 0.05 0.00 10 1 -0.17 -0.19 0.48 0.16 0.18 -0.47 0.02 0.02 -0.06 11 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.01 0.07 12 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.01 0.07 13 1 0.02 -0.02 -0.02 0.07 -0.08 -0.12 0.19 -0.22 -0.31 14 1 0.01 0.04 -0.07 0.02 0.10 -0.17 0.06 0.28 -0.48 15 1 0.01 -0.04 -0.07 -0.02 0.10 0.17 0.06 -0.28 -0.48 16 1 0.02 0.02 -0.02 -0.07 -0.08 0.12 0.19 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 0.000 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 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 415.77887 521.96939 800.25225 X 0.99977 0.00000 -0.02153 Y 0.00000 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16594 0.10823 Rotational constants (GHZ): 4.34063 3.45756 2.25522 1 imaginary frequencies ignored. Zero-point vibrational energy 369075.1 (Joules/Mol) 88.21107 (Kcal/Mol) Vibrational temperatures: 195.38 293.18 409.32 542.60 582.26 (Kelvin) 705.73 850.67 897.88 1002.60 1125.83 1172.89 1230.58 1309.74 1369.15 1397.79 1416.59 1427.92 1454.56 1462.99 1597.51 1603.67 1806.34 1813.59 1843.59 1909.15 2093.37 2147.31 2178.78 2255.94 2321.42 2326.90 4536.20 4549.75 4551.08 4561.54 4567.34 4571.71 4660.34 4668.41 4671.97 4695.37 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.140573 Thermal correction to Enthalpy= 0.140573 Thermal correction to Gibbs Free Energy= 0.140573 Sum of electronic and zero-point Energies= -234.403323 Sum of electronic and thermal Energies= -234.403323 Sum of electronic and thermal Enthalpies= -234.403323 Sum of electronic and thermal Free Energies= -234.403323 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.211 5.962 -52.717 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -34.934 Rotational 0.000 2.981 -17.783 Vibrational 88.211 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -13.258228 -30.528199 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 0.289775D-04 -4.537939 -10.448990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000222 0.000000077 0.000000782 2 6 -0.000000329 -0.000001842 0.000000358 3 1 0.000000466 0.000000206 -0.000000595 4 1 -0.000000028 -0.000000020 0.000000190 5 1 -0.000000295 0.000000091 0.000001102 6 6 -0.000000361 0.000000946 0.000001295 7 6 0.000000710 0.000000002 -0.000000842 8 1 -0.000000561 0.000000048 0.000001082 9 1 -0.000000245 0.000000009 0.000000171 10 1 0.000000705 0.000000083 0.000000323 11 6 -0.000000936 -0.000000788 -0.000001039 12 6 0.000000227 0.000001256 -0.000001261 13 1 0.000000364 -0.000000257 -0.000000633 14 1 -0.000000358 0.000000559 0.000000060 15 1 -0.000000395 -0.000000370 -0.000000194 16 1 0.000000814 0.000000000 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001842 RMS 0.000000659 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 --- -0.10913 0.00148 0.00627 0.00727 0.01163 Eigenvalues --- 0.01403 0.02019 0.02021 0.02655 0.02872 Eigenvalues --- 0.03116 0.03309 0.03438 0.04079 0.05354 Eigenvalues --- 0.06009 0.06779 0.07412 0.08546 0.08760 Eigenvalues --- 0.11589 0.12945 0.14074 0.14312 0.14634 Eigenvalues --- 0.15577 0.16966 0.22537 0.25597 0.30460 Eigenvalues --- 0.40099 0.52918 0.57678 0.72388 0.78161 Eigenvalues --- 0.89104 0.91174 1.00421 1.05603 1.07333 Eigenvalues --- 1.23408 1.25919 Eigenvalue 1 is -1.09D-01 should be greater than 0.000000 Eigenvector: X12 X11 X1 X7 Z12 1 0.46946 0.46946 -0.41544 -0.41543 -0.14985 Z11 Z1 Z7 Y12 Y11 1 -0.14985 0.13915 0.13915 -0.12181 0.12180 Angle between quadratic step and forces= 73.54 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.84459 0.00000 0.00000 -0.00001 -0.00001 -0.84460 Y1 2.71584 0.00000 0.00000 0.00001 0.00001 2.71584 Z1 0.92517 0.00000 0.00000 -0.00001 -0.00001 0.92516 X2 -2.49988 0.00000 0.00000 -0.00001 -0.00001 -2.49989 Y2 1.32963 0.00000 0.00000 -0.00001 -0.00001 1.32962 Z2 -0.54767 0.00000 0.00000 0.00000 -0.00001 -0.54767 X3 -0.23889 0.00000 0.00000 0.00000 0.00000 -0.23889 Y3 2.01915 0.00000 0.00000 0.00001 0.00001 2.01916 Z3 2.75388 0.00000 0.00000 -0.00002 -0.00002 2.75387 X4 -0.74467 0.00000 0.00000 -0.00003 -0.00003 -0.74470 Y4 4.75742 0.00000 0.00000 0.00001 0.00001 4.75743 Z4 0.71587 0.00000 0.00000 -0.00001 -0.00002 0.71586 X5 -3.53516 0.00000 0.00000 -0.00003 -0.00003 -3.53519 Y5 2.29301 0.00000 0.00000 -0.00001 -0.00001 2.29301 Z5 -2.04293 0.00000 0.00000 0.00001 0.00001 -2.04292 X6 -2.49991 0.00000 0.00000 0.00000 0.00000 -2.49991 Y6 -1.32958 0.00000 0.00000 0.00000 0.00000 -1.32958 Z6 -0.54768 0.00000 0.00000 0.00000 0.00000 -0.54768 X7 -0.84466 0.00000 0.00000 0.00002 0.00002 -0.84464 Y7 -2.71584 0.00000 0.00000 0.00001 0.00001 -2.71583 Z7 0.92516 0.00000 0.00000 -0.00001 -0.00001 0.92515 X8 -3.53520 0.00000 0.00000 -0.00003 -0.00002 -3.53523 Y8 -2.29294 0.00000 0.00000 -0.00001 -0.00001 -2.29295 Z8 -2.04295 0.00000 0.00000 0.00002 0.00002 -2.04293 X9 -0.74478 0.00000 0.00000 0.00000 0.00000 -0.74478 Y9 -4.75742 0.00000 0.00000 0.00000 0.00000 -4.75742 Z9 0.71586 0.00000 0.00000 -0.00001 -0.00001 0.71585 X10 -0.23894 0.00000 0.00000 0.00002 0.00001 -0.23892 Y10 -2.01917 0.00000 0.00000 0.00000 0.00000 -2.01916 Z10 2.75387 0.00000 0.00000 -0.00001 -0.00001 2.75386 X11 2.97976 0.00000 0.00000 -0.00001 -0.00001 2.97975 Y11 -1.30958 0.00000 0.00000 -0.00001 0.00000 -1.30958 Z11 -0.42957 0.00000 0.00000 0.00001 0.00001 -0.42957 X12 2.97975 0.00000 0.00000 0.00002 0.00002 2.97977 Y12 1.30953 0.00000 0.00000 0.00000 0.00000 1.30953 Z12 -0.42958 0.00000 0.00000 0.00002 0.00002 -0.42956 X13 3.92246 0.00000 0.00000 0.00000 0.00000 3.92246 Y13 -2.33554 0.00000 0.00000 -0.00002 -0.00002 -2.33556 Z13 1.07794 0.00000 0.00000 -0.00001 -0.00001 1.07794 X14 2.78496 0.00000 0.00000 -0.00001 -0.00001 2.78495 Y14 -2.33562 0.00000 0.00000 0.00002 0.00002 -2.33560 Z14 -2.19224 0.00000 0.00000 0.00000 0.00000 -2.19224 X15 2.78496 0.00000 0.00000 0.00003 0.00003 2.78499 Y15 2.33556 0.00000 0.00000 0.00000 0.00000 2.33556 Z15 -2.19225 0.00000 0.00000 0.00002 0.00002 -2.19223 X16 3.92247 0.00000 0.00000 0.00004 0.00003 3.92250 Y16 2.33550 0.00000 0.00000 -0.00001 -0.00001 2.33549 Z16 1.07792 0.00000 0.00000 0.00002 0.00002 1.07794 Item Value Threshold Converged? 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LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 5 minutes 16.4 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 13:20:38 2014.