Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3588. 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 04-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\Mini Project\Part 2\nl_mlc4_opt_631g_dp_freq .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.8131 1.26634 0.09253 H -3.19335 2.28912 0.08097 H -3.19234 0.70712 -0.76147 H -3.10965 0.77432 1.01891 C -0.7723 -0.11009 0.02189 C -0.75192 2.07084 1.18163 H 0.31747 -0.06962 0.02813 H -1.13216 -0.61948 0.91588 H -1.12178 -0.61547 -0.87688 H -1.02736 1.56292 2.1061 H 0.33451 2.11184 1.09441 H -1.1665 3.07976 1.17745 N -1.31095 1.29975 0.01787 C -0.86548 2.00036 -1.29426 H 0.22681 1.97262 -1.27277 H -1.22095 3.03249 -1.22 H -2.08425 1.75892 -2.79381 O -1.32833 1.3122 -2.3893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813097 1.266340 0.092530 2 1 0 -3.193350 2.289119 0.080973 3 1 0 -3.192340 0.707117 -0.761472 4 1 0 -3.109646 0.774319 1.018914 5 6 0 -0.772302 -0.110090 0.021889 6 6 0 -0.751916 2.070836 1.181628 7 1 0 0.317473 -0.069624 0.028131 8 1 0 -1.132162 -0.619477 0.915883 9 1 0 -1.121781 -0.615467 -0.876880 10 1 0 -1.027364 1.562919 2.106099 11 1 0 0.334509 2.111837 1.094405 12 1 0 -1.166502 3.079760 1.177449 13 7 0 -1.310950 1.299748 0.017873 14 6 0 -0.865475 2.000356 -1.294255 15 1 0 0.226814 1.972621 -1.272773 16 1 0 -1.220952 3.032492 -1.219998 17 1 0 -2.084254 1.758921 -2.793809 18 8 0 -1.328326 1.312200 -2.389298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091239 0.000000 3 H 1.088979 1.792329 0.000000 4 H 1.090052 1.783636 1.783572 0.000000 5 C 2.462599 3.408983 2.671716 2.690616 0.000000 6 C 2.466134 2.686948 3.404561 2.695612 2.470192 7 H 3.404323 4.229934 3.680433 3.665929 1.090544 8 H 2.657021 3.661352 2.969462 2.421513 1.090046 9 H 2.709521 3.693982 2.459626 3.078498 1.088727 10 H 2.707630 3.052867 3.693573 2.477854 2.684762 11 H 3.409698 3.674815 4.225658 3.695518 2.704123 12 H 2.678958 2.436285 3.673264 3.019271 3.415532 13 N 1.504372 2.127502 2.120900 2.124492 1.509239 14 C 2.501037 2.719125 2.714890 3.448220 2.488955 15 H 3.406456 3.691926 3.681514 4.221341 2.648031 16 H 2.716054 2.476991 3.082853 3.698545 3.408723 17 H 3.017416 3.126592 2.542546 4.069119 3.625269 18 O 2.892424 3.245755 2.547644 3.883082 2.854101 6 7 8 9 10 6 C 0.000000 7 H 2.656260 0.000000 8 H 2.730017 1.786584 0.000000 9 H 3.404479 1.785621 1.792798 0.000000 10 H 1.090183 2.965086 2.488061 3.694921 0.000000 11 H 1.090692 2.428169 3.105329 3.666733 1.783125 12 H 1.090792 3.666297 3.708632 4.228117 1.783972 13 N 1.503802 2.127686 2.126455 2.122361 2.123763 14 C 2.479488 2.726332 3.437929 2.661283 3.432196 15 H 2.644171 2.423084 3.654587 2.945104 3.627340 16 H 2.629179 3.680720 4.231637 3.665402 3.641434 17 H 4.204345 4.132217 4.508334 3.199795 5.016426 18 O 3.695848 3.234510 3.833286 2.458855 4.512431 11 12 13 14 15 11 H 0.000000 12 H 1.787961 0.000000 13 N 2.127427 2.129301 0.000000 14 C 2.675460 2.713863 1.552733 0.000000 15 H 2.373712 3.028312 2.117367 1.092852 0.000000 16 H 2.936584 2.398531 2.131391 1.094158 1.795032 17 H 4.592730 4.284597 2.952015 1.947402 2.774933 18 O 3.942160 3.983985 2.407266 1.373648 2.025153 16 17 18 16 H 0.000000 17 H 2.200944 0.000000 18 O 2.082834 0.966755 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528844 2.6803257 2.6738141 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9064116196 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394707552 A.U. after 13 cycles NFock= 13 Conv=0.85D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.98D+01 1.37D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.34D+00 1.73D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.00D-02 1.67D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.47D-05 4.83D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.10D-08 1.18D-05. 14 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 6.81D-12 3.08D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.13D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 287 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 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. ********************************************************************** Alpha occ. eigenvalues -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57241 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00024 0.00605 0.01064 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07486 0.29048 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33228 0.37271 0.42200 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53801 0.54798 0.56263 0.58434 Alpha virt. eigenvalues -- 0.59621 0.62400 0.64450 0.66458 0.66780 Alpha virt. eigenvalues -- 0.68394 0.69451 0.70825 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74014 0.74218 0.75660 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83375 0.89923 0.99086 1.03815 1.06077 Alpha virt. eigenvalues -- 1.19249 1.26022 1.26834 1.27808 1.30637 Alpha virt. eigenvalues -- 1.31473 1.42940 1.43199 1.55183 1.60222 Alpha virt. eigenvalues -- 1.60799 1.62961 1.63729 1.64976 1.65624 Alpha virt. eigenvalues -- 1.68972 1.69917 1.72328 1.82402 1.82523 Alpha virt. eigenvalues -- 1.83684 1.85773 1.86330 1.87873 1.89286 Alpha virt. eigenvalues -- 1.90825 1.91287 1.91720 1.93148 1.93499 Alpha virt. eigenvalues -- 2.05322 2.11107 2.11932 2.14374 2.20436 Alpha virt. eigenvalues -- 2.22420 2.23115 2.27104 2.39910 2.40658 Alpha virt. eigenvalues -- 2.41758 2.44844 2.45108 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48937 2.50536 2.53003 2.63705 2.66908 Alpha virt. eigenvalues -- 2.68467 2.70203 2.73455 2.74438 2.74782 Alpha virt. eigenvalues -- 2.76836 2.81843 2.97622 3.03966 3.04955 Alpha virt. eigenvalues -- 3.06832 3.21018 3.22187 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28285 3.31123 3.33350 3.79756 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33471 4.34015 4.34736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942824 0.387540 0.386619 0.392162 -0.046602 -0.042113 2 H 0.387540 0.514757 -0.023886 -0.023185 0.003936 -0.003161 3 H 0.386619 -0.023886 0.498313 -0.021880 -0.002799 0.004100 4 H 0.392162 -0.023185 -0.021880 0.493666 -0.003365 -0.002644 5 C -0.046602 0.003936 -0.002799 -0.003365 4.938262 -0.043573 6 C -0.042113 -0.003161 0.004100 -0.002644 -0.043573 4.920455 7 H 0.003874 -0.000202 0.000042 0.000019 0.389071 -0.002720 8 H -0.003244 0.000049 -0.000538 0.003397 0.391116 -0.003286 9 H -0.003001 0.000014 0.003208 -0.000307 0.389121 0.003707 10 H -0.003452 -0.000344 -0.000054 0.002949 -0.002435 0.391297 11 H 0.004072 0.000004 -0.000187 0.000010 -0.003423 0.389736 12 H -0.003092 0.003268 0.000036 -0.000387 0.003940 0.389135 13 N 0.225073 -0.030480 -0.032512 -0.028512 0.234236 0.232366 14 C -0.033170 -0.002094 -0.003736 0.003678 -0.039805 -0.035586 15 H 0.004592 -0.000034 0.000226 -0.000144 -0.004801 -0.000495 16 H -0.005393 0.003613 0.000186 -0.000040 0.004341 0.000316 17 H 0.001970 -0.000044 0.000201 -0.000018 0.000025 -0.000083 18 O -0.000105 -0.000481 0.010598 0.000204 -0.004482 0.002112 7 8 9 10 11 12 1 C 0.003874 -0.003244 -0.003001 -0.003452 0.004072 -0.003092 2 H -0.000202 0.000049 0.000014 -0.000344 0.000004 0.003268 3 H 0.000042 -0.000538 0.003208 -0.000054 -0.000187 0.000036 4 H 0.000019 0.003397 -0.000307 0.002949 0.000010 -0.000387 5 C 0.389071 0.391116 0.389121 -0.002435 -0.003423 0.003940 6 C -0.002720 -0.003286 0.003707 0.391297 0.389736 0.389135 7 H 0.506179 -0.024008 -0.021560 -0.000519 0.003259 0.000043 8 H -0.024008 0.505076 -0.022299 0.003095 -0.000321 -0.000009 9 H -0.021560 -0.022299 0.473996 0.000006 0.000017 -0.000182 10 H -0.000519 0.003095 0.000006 0.496932 -0.023139 -0.023208 11 H 0.003259 -0.000321 0.000017 -0.023139 0.501414 -0.023638 12 H 0.000043 -0.000009 -0.000182 -0.023208 -0.023638 0.506263 13 N -0.030277 -0.029292 -0.028621 -0.027540 -0.029917 -0.029727 14 C -0.002213 0.003543 -0.005800 0.002800 -0.002562 -0.003342 15 H 0.003715 -0.000042 -0.000240 -0.000247 0.004626 -0.000399 16 H -0.000023 -0.000158 0.000337 -0.000068 -0.000731 0.003944 17 H 0.000003 -0.000005 -0.000289 0.000003 0.000004 -0.000013 18 O -0.000240 0.000073 0.011023 -0.000081 0.000045 0.000026 13 14 15 16 17 18 1 C 0.225073 -0.033170 0.004592 -0.005393 0.001970 -0.000105 2 H -0.030480 -0.002094 -0.000034 0.003613 -0.000044 -0.000481 3 H -0.032512 -0.003736 0.000226 0.000186 0.000201 0.010598 4 H -0.028512 0.003678 -0.000144 -0.000040 -0.000018 0.000204 5 C 0.234236 -0.039805 -0.004801 0.004341 0.000025 -0.004482 6 C 0.232366 -0.035586 -0.000495 0.000316 -0.000083 0.002112 7 H -0.030277 -0.002213 0.003715 -0.000023 0.000003 -0.000240 8 H -0.029292 0.003543 -0.000042 -0.000158 -0.000005 0.000073 9 H -0.028621 -0.005800 -0.000240 0.000337 -0.000289 0.011023 10 H -0.027540 0.002800 -0.000247 -0.000068 0.000003 -0.000081 11 H -0.029917 -0.002562 0.004626 -0.000731 0.000004 0.000045 12 H -0.029727 -0.003342 -0.000399 0.003944 -0.000013 0.000026 13 N 6.962866 0.165902 -0.048969 -0.039501 0.000485 -0.062572 14 C 0.165902 4.733963 0.402648 0.386352 -0.025484 0.274751 15 H -0.048969 0.402648 0.530544 -0.033452 0.005452 -0.037690 16 H -0.039501 0.386352 -0.033452 0.556286 -0.011227 -0.025105 17 H 0.000485 -0.025484 0.005452 -0.011227 0.377018 0.297589 18 O -0.062572 0.274751 -0.037690 -0.025105 0.297589 8.022603 Mulliken charges: 1 1 C -0.208553 2 H 0.170730 3 H 0.182063 4 H 0.184398 5 C -0.202761 6 C -0.199563 7 H 0.175556 8 H 0.176855 9 H 0.200870 10 H 0.184006 11 H 0.180732 12 H 0.177342 13 N -0.403009 14 C 0.180156 15 H 0.174712 16 H 0.160324 17 H 0.354412 18 O -0.488269 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328638 5 C 0.350519 6 C 0.342517 13 N -0.403009 14 C 0.515192 18 O -0.133857 APT charges: 1 1 C 0.165995 2 H 0.040967 3 H 0.061148 4 H 0.055083 5 C 0.172444 6 C 0.181507 7 H 0.047172 8 H 0.048823 9 H 0.076062 10 H 0.053748 11 H 0.050269 12 H 0.046039 13 N -0.445030 14 C 0.702332 15 H 0.009829 16 H -0.001560 17 H 0.311715 18 O -0.576542 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323192 5 C 0.344501 6 C 0.331562 13 N -0.445030 14 C 0.710601 18 O -0.264827 Electronic spatial extent (au): = 1250.7988 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1922 Y= 7.5126 Z= -0.2895 Tot= 10.4044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0536 YY= -18.9600 ZZ= -29.3432 XY= -11.5199 XZ= 3.8811 YZ= -3.6040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3986 YY= 3.4923 ZZ= -6.8910 XY= -11.5199 XZ= 3.8811 YZ= -3.6040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 100.3939 YYY= -102.9801 ZZZ= 28.4372 XYY= 22.7206 XXY= -21.0120 XXZ= -1.1477 XZZ= 27.7255 YZZ= -29.2781 YYZ= 1.7909 XYZ= 11.4323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -454.3275 YYYY= -468.5410 ZZZZ= -324.9203 XXXY= 124.1238 XXXZ= -16.0851 YYYX= 128.7572 YYYZ= 25.5982 ZZZX= -4.9120 ZZZY= 15.6223 XXYY= -138.1883 XXZZ= -104.3519 YYZZ= -112.0351 XXYZ= -13.7799 YYXZ= 9.3106 ZZXY= 22.6827 N-N= 2.849064116196D+02 E-N=-1.231898892643D+03 KE= 2.866401910060D+02 Exact polarizability: 50.569 -0.354 49.922 1.637 -0.185 53.579 Approx polarizability: 68.651 -0.610 68.037 2.001 0.639 71.685 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 --- -9.2553 -4.7763 -0.0014 -0.0009 -0.0007 5.1089 Low frequencies --- 131.2901 213.9549 255.8776 Diagonal vibrational polarizability: 17.6865506 12.3230954 23.2821198 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 -- 131.2897 213.9545 255.8775 Red. masses -- 2.1579 1.1229 2.6700 Frc consts -- 0.0219 0.0303 0.1030 IR Inten -- 5.1101 3.4703 28.4255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.10 0.01 -0.02 -0.04 -0.02 -0.09 0.11 2 1 -0.02 0.04 0.33 0.02 -0.02 0.23 -0.08 -0.11 -0.16 3 1 -0.10 0.20 0.02 0.04 0.21 -0.20 -0.07 -0.36 0.30 4 1 0.02 -0.15 0.02 -0.01 -0.28 -0.18 0.05 0.16 0.27 5 6 -0.04 0.02 -0.10 0.03 0.00 0.03 -0.07 -0.07 0.11 6 6 0.04 -0.03 0.00 -0.02 0.01 0.00 0.03 0.05 -0.10 7 1 -0.04 0.02 -0.34 0.03 0.01 -0.26 -0.06 -0.12 -0.01 8 1 0.15 0.04 -0.01 0.26 0.11 0.19 0.01 0.04 0.21 9 1 -0.23 0.01 -0.01 -0.20 -0.12 0.19 -0.17 -0.17 0.21 10 1 -0.06 0.03 0.00 -0.35 0.22 0.02 -0.07 0.26 -0.01 11 1 0.05 -0.19 0.03 0.01 -0.29 0.22 0.04 -0.11 -0.07 12 1 0.19 0.03 -0.03 0.25 0.12 -0.23 0.17 0.11 -0.29 13 7 -0.04 0.03 0.00 0.01 -0.01 0.00 -0.03 -0.06 0.01 14 6 -0.11 0.08 0.01 0.02 -0.01 0.00 -0.01 -0.01 -0.01 15 1 -0.11 0.37 0.11 0.02 -0.07 -0.02 -0.02 -0.02 0.04 16 1 -0.39 -0.01 -0.08 0.08 0.00 0.02 -0.02 -0.01 0.10 17 1 0.12 -0.31 -0.13 0.04 0.14 -0.03 -0.24 -0.10 0.21 18 8 0.17 -0.10 0.00 -0.05 0.02 0.01 0.12 0.17 -0.15 4 5 6 A A A Frequencies -- 268.0871 287.8459 341.8697 Red. masses -- 1.0664 1.1456 1.5343 Frc consts -- 0.0452 0.0559 0.1057 IR Inten -- 1.6214 0.0309 51.6996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 -0.02 0.05 0.02 0.08 -0.05 2 1 -0.01 -0.01 0.17 0.00 -0.02 0.48 0.10 0.11 0.08 3 1 -0.01 0.13 -0.09 -0.03 0.32 -0.17 0.01 0.21 -0.13 4 1 -0.01 -0.16 -0.08 0.02 -0.41 -0.15 -0.07 -0.03 -0.14 5 6 -0.03 -0.01 0.04 -0.02 -0.01 0.04 0.04 0.01 0.09 6 6 0.00 0.01 -0.02 0.02 0.04 -0.04 -0.01 -0.08 0.08 7 1 -0.02 -0.02 -0.28 -0.02 -0.03 0.41 0.04 0.05 0.08 8 1 0.22 0.12 0.21 -0.32 -0.11 -0.14 0.07 0.07 0.13 9 1 -0.28 -0.14 0.21 0.27 0.09 -0.13 0.06 -0.08 0.13 10 1 0.37 -0.19 -0.03 0.07 0.07 -0.01 0.01 -0.21 0.01 11 1 -0.03 0.37 -0.26 0.01 0.06 -0.09 -0.01 -0.03 0.08 12 1 -0.31 -0.12 0.20 0.00 0.03 -0.06 -0.05 -0.10 0.20 13 7 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.02 0.00 0.00 14 6 0.02 -0.02 0.01 0.00 -0.02 -0.01 -0.04 0.01 -0.06 15 1 0.02 -0.06 0.03 0.00 -0.04 0.01 -0.05 0.06 -0.13 16 1 0.07 0.00 0.01 0.02 -0.01 0.00 -0.11 -0.01 -0.03 17 1 0.11 0.12 -0.09 0.03 0.04 -0.04 -0.53 -0.45 0.40 18 8 0.02 0.02 -0.01 0.02 0.02 -0.04 0.01 0.01 -0.08 7 8 9 A A A Frequencies -- 355.4975 392.6628 433.8096 Red. masses -- 2.1999 1.6737 2.5022 Frc consts -- 0.1638 0.1520 0.2774 IR Inten -- 4.0804 27.3979 3.6027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.17 -0.04 0.05 0.07 -0.05 0.16 -0.02 2 1 0.04 0.06 0.27 0.03 0.08 0.02 0.25 0.28 -0.02 3 1 -0.17 0.08 0.22 -0.14 0.02 0.14 -0.19 0.29 -0.04 4 1 0.14 0.02 0.20 0.01 0.16 0.15 -0.22 0.25 -0.03 5 6 0.03 0.03 -0.13 0.09 0.04 0.10 0.16 -0.10 -0.03 6 6 -0.16 0.04 0.06 -0.02 -0.11 0.02 -0.04 0.03 -0.13 7 1 0.03 0.07 -0.24 0.08 0.18 0.18 0.15 0.12 -0.05 8 1 0.15 -0.08 -0.14 0.09 0.08 0.12 0.27 -0.19 -0.04 9 1 -0.03 0.10 -0.14 0.21 -0.09 0.12 0.24 -0.12 -0.06 10 1 -0.24 0.01 0.02 -0.08 -0.19 -0.04 0.04 0.18 -0.02 11 1 -0.15 0.13 0.21 -0.01 -0.18 0.07 -0.05 0.11 -0.18 12 1 -0.24 0.00 0.01 0.05 -0.08 0.12 -0.11 0.00 -0.29 13 7 0.00 0.01 0.00 -0.04 -0.01 -0.03 -0.04 -0.14 0.01 14 6 0.11 -0.09 -0.05 -0.03 -0.01 -0.06 -0.06 -0.05 0.13 15 1 0.10 -0.35 -0.04 -0.03 0.01 0.01 -0.06 0.04 0.13 16 1 0.35 -0.01 -0.09 -0.04 -0.02 -0.06 -0.13 -0.08 0.20 17 1 -0.16 -0.09 0.17 0.43 0.37 -0.50 -0.02 0.00 0.10 18 8 0.02 -0.01 -0.06 -0.01 0.00 -0.09 0.02 0.04 0.05 10 11 12 A A A Frequencies -- 449.1604 551.8702 736.5245 Red. masses -- 2.1580 3.0596 4.1976 Frc consts -- 0.2565 0.5490 1.3416 IR Inten -- 6.2022 2.2586 21.8414 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.04 0.03 -0.02 0.01 -0.06 0.26 0.00 -0.02 2 1 0.24 0.06 0.04 0.02 0.02 -0.22 0.24 -0.01 -0.02 3 1 0.07 0.07 0.06 0.21 0.01 -0.16 0.26 0.01 -0.02 4 1 0.18 0.08 0.05 -0.31 0.04 -0.13 0.25 0.00 -0.03 5 6 -0.05 -0.14 0.02 0.01 -0.03 -0.06 -0.10 0.25 -0.01 6 6 -0.11 0.05 0.03 0.09 0.14 0.20 -0.04 -0.06 -0.09 7 1 -0.04 -0.35 0.04 0.01 -0.02 -0.20 -0.10 0.22 -0.02 8 1 -0.18 -0.03 0.03 0.12 -0.28 -0.15 -0.10 0.23 -0.02 9 1 -0.15 -0.11 0.04 -0.08 0.19 -0.15 -0.09 0.25 -0.01 10 1 -0.21 0.04 -0.01 0.14 0.21 0.26 -0.11 -0.16 -0.16 11 1 -0.10 0.25 0.23 0.09 0.13 0.11 -0.04 -0.07 -0.02 12 1 -0.30 -0.03 -0.07 0.07 0.13 0.10 -0.06 -0.07 -0.03 13 7 0.13 -0.04 -0.03 0.00 -0.03 0.20 0.01 0.01 -0.03 14 6 -0.06 0.07 -0.04 -0.10 -0.11 -0.01 -0.15 -0.24 0.23 15 1 -0.04 0.34 -0.10 -0.10 -0.09 0.01 -0.15 -0.17 0.22 16 1 -0.31 -0.02 0.03 -0.14 -0.13 0.00 -0.13 -0.23 0.26 17 1 0.16 0.12 -0.23 0.14 0.16 -0.28 0.00 0.10 0.05 18 8 -0.03 0.00 -0.02 0.00 0.01 -0.18 0.02 0.02 -0.07 13 14 15 A A A Frequencies -- 838.5803 931.5610 982.4365 Red. masses -- 3.2732 2.4726 2.3499 Frc consts -- 1.3562 1.2642 1.3363 IR Inten -- 96.0310 22.4665 11.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 -0.04 -0.17 -0.04 0.00 0.10 -0.05 -0.05 2 1 -0.26 -0.03 0.11 0.09 0.06 0.03 0.36 0.05 0.10 3 1 -0.28 -0.05 0.08 -0.29 0.04 0.00 -0.38 0.06 0.09 4 1 0.26 -0.04 0.06 -0.17 0.04 0.04 0.19 0.11 0.06 5 6 0.06 -0.11 -0.04 -0.04 0.18 0.00 -0.08 0.06 -0.05 6 6 0.09 0.13 0.11 0.05 -0.02 0.01 0.05 0.07 0.17 7 1 0.06 -0.21 0.09 -0.03 -0.05 0.00 -0.09 0.35 0.11 8 1 -0.12 0.21 0.07 -0.10 0.16 -0.04 0.05 0.17 0.07 9 1 0.06 -0.29 0.06 -0.10 0.19 0.02 0.20 -0.32 0.06 10 1 -0.13 -0.19 -0.13 -0.05 0.08 0.04 0.17 0.23 0.29 11 1 0.11 0.10 0.32 0.06 0.21 0.20 0.03 0.04 -0.10 12 1 0.06 0.12 0.32 -0.18 -0.12 -0.23 0.06 0.07 -0.06 13 7 0.06 0.11 -0.23 0.16 -0.13 -0.01 -0.12 -0.15 -0.11 14 6 -0.07 -0.12 0.17 0.09 -0.04 -0.01 0.00 0.03 -0.04 15 1 -0.06 0.01 0.07 0.11 0.42 -0.16 0.00 -0.07 0.03 16 1 -0.03 -0.10 0.10 -0.35 -0.22 0.17 0.05 0.04 0.01 17 1 -0.04 0.06 0.12 -0.01 0.17 0.16 0.01 -0.07 -0.04 18 8 0.01 0.00 -0.04 -0.02 -0.01 -0.01 0.00 0.01 0.04 16 17 18 A A A Frequencies -- 1032.9477 1075.2040 1122.3990 Red. masses -- 1.2969 1.1954 1.4494 Frc consts -- 0.8153 0.8142 1.0758 IR Inten -- 20.2156 0.3484 37.9467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 0.00 0.07 0.04 0.00 -0.01 -0.01 2 1 0.17 0.04 -0.10 -0.37 -0.07 -0.08 0.05 0.00 0.00 3 1 0.04 0.08 -0.08 0.39 -0.09 -0.03 -0.07 0.01 0.01 4 1 -0.29 0.04 -0.01 -0.01 -0.14 -0.08 -0.01 0.00 0.00 5 6 0.02 0.04 -0.03 -0.06 -0.02 -0.04 -0.06 0.00 0.07 6 6 0.04 -0.02 -0.01 0.06 -0.04 0.00 0.06 0.07 -0.04 7 1 0.03 -0.20 0.08 -0.08 0.38 0.09 -0.06 0.26 -0.16 8 1 -0.15 0.26 0.02 0.15 0.05 0.09 0.21 -0.43 -0.06 9 1 -0.06 -0.07 0.07 0.24 -0.31 0.01 0.06 0.22 -0.10 10 1 -0.11 0.03 -0.02 -0.13 0.11 0.02 -0.23 -0.30 -0.34 11 1 0.05 0.15 0.19 0.07 0.26 0.24 0.09 0.01 0.35 12 1 -0.14 -0.09 -0.13 -0.23 -0.16 -0.25 -0.06 0.03 0.29 13 7 0.05 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.03 14 6 -0.10 0.05 0.01 0.01 0.00 0.00 -0.03 -0.03 -0.07 15 1 -0.11 -0.44 0.01 0.01 0.04 0.00 -0.02 -0.09 -0.10 16 1 0.38 0.22 -0.02 -0.03 -0.02 0.00 -0.01 -0.04 0.11 17 1 0.01 -0.28 -0.29 0.00 0.03 0.03 0.03 -0.17 -0.17 18 8 0.02 0.01 0.02 0.00 0.00 0.00 0.02 0.05 0.07 19 20 21 A A A Frequencies -- 1132.8237 1183.9595 1219.1357 Red. masses -- 1.2677 3.3417 1.2610 Frc consts -- 0.9585 2.7599 1.1043 IR Inten -- 6.8029 90.4674 8.1663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.09 0.00 -0.06 0.01 -0.02 0.03 0.05 2 1 -0.28 -0.04 0.19 0.31 0.05 -0.03 -0.13 -0.01 -0.10 3 1 -0.22 -0.14 0.13 -0.08 0.11 -0.06 0.25 -0.01 -0.04 4 1 0.51 -0.04 0.04 -0.13 0.10 0.06 -0.10 -0.09 -0.04 5 6 0.00 0.00 0.05 -0.06 -0.02 0.05 -0.03 0.01 -0.04 6 6 -0.01 -0.06 0.02 0.04 0.02 -0.04 -0.08 0.05 0.01 7 1 0.00 0.02 -0.10 -0.08 0.32 -0.09 -0.03 0.09 0.07 8 1 0.07 -0.21 -0.04 0.19 -0.26 0.02 0.03 0.12 0.04 9 1 -0.04 0.22 -0.05 0.10 0.12 -0.09 0.09 -0.17 0.02 10 1 0.08 0.19 0.18 -0.12 -0.10 -0.16 0.16 -0.09 0.00 11 1 -0.02 0.08 -0.10 0.05 0.03 0.16 -0.08 -0.26 -0.22 12 1 -0.05 -0.08 -0.24 -0.07 -0.02 0.07 0.22 0.17 0.21 13 7 0.05 0.00 0.01 -0.01 -0.02 -0.01 0.06 -0.04 -0.01 14 6 -0.03 0.02 0.03 0.09 0.22 0.22 0.04 0.00 0.02 15 1 -0.04 -0.15 -0.17 0.09 0.10 0.14 0.05 0.03 -0.35 16 1 0.14 0.08 0.18 0.32 0.30 0.27 0.00 -0.04 0.47 17 1 0.00 -0.23 -0.27 -0.12 0.03 0.04 -0.02 -0.28 -0.31 18 8 0.00 0.00 -0.01 -0.07 -0.15 -0.19 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 1275.8394 1289.2283 1329.4467 Red. masses -- 2.0428 1.8699 1.7316 Frc consts -- 1.9592 1.8311 1.8032 IR Inten -- 5.9897 1.5418 19.3774 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.06 0.01 0.05 -0.09 0.04 -0.05 0.00 2 1 -0.37 -0.06 -0.15 -0.18 -0.02 0.23 0.15 -0.01 0.00 3 1 0.36 -0.09 0.03 -0.18 -0.17 0.14 -0.12 0.12 -0.04 4 1 -0.03 -0.22 -0.13 0.35 0.00 0.00 -0.11 0.12 0.05 5 6 0.09 0.07 0.06 0.03 0.03 -0.09 0.05 -0.03 -0.01 6 6 0.04 0.03 0.05 0.03 0.06 -0.08 0.06 -0.05 -0.01 7 1 0.11 -0.42 -0.17 0.04 -0.17 0.23 0.05 -0.09 0.02 8 1 -0.23 -0.11 -0.17 -0.11 0.34 0.03 -0.13 0.10 -0.01 9 1 -0.26 0.30 0.06 -0.08 -0.26 0.12 -0.13 0.03 0.02 10 1 -0.03 0.00 0.01 -0.14 -0.18 -0.26 -0.18 0.14 0.03 11 1 0.03 0.01 0.03 0.07 -0.09 0.27 0.05 0.22 0.09 12 1 -0.06 -0.01 -0.01 -0.09 0.00 0.28 -0.16 -0.13 -0.10 13 7 -0.12 -0.13 -0.12 -0.05 -0.08 0.16 -0.14 0.12 0.01 14 6 0.04 0.05 0.00 0.03 0.04 -0.01 0.09 -0.05 0.01 15 1 0.03 0.02 0.21 0.02 -0.05 0.12 0.11 0.18 -0.25 16 1 0.01 0.02 0.15 -0.04 0.01 0.13 -0.20 -0.19 0.47 17 1 -0.03 0.00 0.03 -0.01 0.00 -0.01 -0.05 -0.33 -0.34 18 8 -0.02 -0.02 -0.01 -0.01 -0.02 -0.02 -0.02 0.02 0.00 25 26 27 A A A Frequencies -- 1397.0669 1432.9947 1444.9738 Red. masses -- 1.1759 1.1986 1.1429 Frc consts -- 1.3522 1.4501 1.4060 IR Inten -- 17.3025 3.0230 6.6580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.08 -0.01 0.00 2 1 0.04 0.02 -0.01 0.06 0.03 -0.04 0.38 0.16 0.00 3 1 0.04 -0.01 -0.01 0.08 -0.01 -0.02 0.41 -0.03 -0.19 4 1 0.07 -0.02 0.01 0.11 -0.05 0.01 0.42 0.01 0.16 5 6 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.06 0.00 6 6 -0.01 0.00 0.00 0.03 0.03 0.02 0.00 -0.01 -0.01 7 1 -0.01 0.00 0.00 0.01 0.07 -0.02 0.00 -0.33 -0.03 8 1 0.05 0.01 0.03 -0.10 0.08 0.00 0.11 -0.31 -0.16 9 1 0.05 0.01 -0.03 -0.07 0.06 0.00 0.14 -0.33 0.15 10 1 0.10 -0.03 0.01 -0.12 -0.15 -0.13 0.00 0.05 0.03 11 1 -0.01 -0.02 0.05 0.02 -0.15 -0.12 0.00 0.04 0.05 12 1 0.04 0.03 -0.02 -0.17 -0.05 -0.11 0.01 0.00 0.04 13 7 0.03 -0.01 0.00 -0.04 -0.04 0.02 -0.03 0.02 0.00 14 6 0.07 -0.03 0.03 0.01 -0.02 0.09 0.00 0.00 0.00 15 1 0.07 0.16 0.63 0.04 0.26 -0.58 0.00 0.00 -0.06 16 1 -0.10 -0.07 -0.38 0.13 0.07 -0.59 -0.01 0.00 0.04 17 1 -0.12 -0.44 -0.40 0.00 -0.08 -0.11 0.00 0.01 0.03 18 8 -0.06 0.05 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1452.0844 1486.3052 1495.8655 Red. masses -- 1.1445 1.0446 1.0614 Frc consts -- 1.4218 1.3596 1.3993 IR Inten -- 9.2610 0.1056 5.3651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.01 0.02 0.02 -0.02 0.01 -0.02 2 1 0.17 0.08 -0.02 0.16 0.07 -0.31 0.14 0.06 0.22 3 1 0.21 -0.04 -0.07 -0.13 -0.04 0.11 0.20 -0.19 0.01 4 1 0.20 -0.05 0.05 0.11 -0.36 -0.14 0.00 0.05 0.02 5 6 0.02 -0.05 0.00 -0.03 0.00 -0.02 0.01 -0.02 -0.02 6 6 -0.03 -0.03 -0.06 0.03 -0.01 0.00 -0.01 -0.01 0.05 7 1 0.00 0.29 -0.01 -0.01 -0.21 0.33 0.00 0.14 0.20 8 1 -0.16 0.27 0.10 0.42 0.06 0.20 0.04 0.03 0.03 9 1 -0.16 0.29 -0.11 -0.02 0.21 -0.14 -0.23 0.11 0.01 10 1 0.20 0.30 0.21 -0.30 0.18 0.01 -0.21 -0.33 -0.20 11 1 0.01 0.19 0.37 0.00 0.04 -0.25 -0.04 0.45 -0.21 12 1 0.20 0.07 0.37 -0.06 -0.04 0.22 0.41 0.16 -0.25 13 7 -0.02 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 15 1 0.00 0.02 -0.10 0.00 -0.02 0.01 0.01 -0.10 0.03 16 1 0.03 0.01 -0.06 -0.02 0.00 0.00 -0.09 -0.02 0.02 17 1 0.01 0.02 0.03 0.00 0.01 0.00 0.00 0.00 0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1501.3203 1503.7447 1513.7715 Red. masses -- 1.1022 1.0829 1.0910 Frc consts -- 1.4637 1.4428 1.4730 IR Inten -- 3.3376 1.1733 25.4638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.03 -0.03 0.02 -0.02 0.02 0.01 2 1 0.17 0.08 0.26 -0.04 -0.02 -0.30 0.24 0.10 -0.21 3 1 0.29 -0.18 -0.04 0.04 0.35 -0.26 -0.11 -0.13 0.14 4 1 0.05 0.11 0.08 0.35 0.05 0.17 0.09 -0.34 -0.15 5 6 -0.01 -0.04 0.02 0.02 -0.03 -0.02 0.03 -0.01 0.01 6 6 0.03 0.03 0.03 0.00 0.03 0.03 0.01 0.00 0.01 7 1 0.00 0.00 -0.27 0.01 0.22 0.29 0.00 0.31 -0.18 8 1 -0.08 0.35 0.20 0.05 0.02 0.02 -0.37 -0.05 -0.17 9 1 0.28 0.24 -0.25 -0.34 0.14 0.03 -0.11 -0.17 0.14 10 1 -0.15 -0.02 -0.04 0.15 -0.19 -0.05 -0.14 -0.02 -0.05 11 1 0.01 -0.27 -0.23 0.02 -0.26 0.04 -0.01 0.01 -0.16 12 1 -0.29 -0.10 -0.06 -0.19 -0.06 -0.28 -0.02 -0.01 -0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.03 14 6 0.00 0.00 -0.04 -0.01 0.01 -0.03 -0.03 -0.03 -0.04 15 1 -0.01 -0.05 0.15 -0.01 -0.07 0.13 -0.01 0.32 0.19 16 1 -0.02 -0.02 0.17 -0.04 -0.01 0.14 0.32 0.08 0.19 17 1 0.00 0.02 0.03 -0.01 0.03 0.05 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1521.4682 1530.2961 1540.5532 Red. masses -- 1.0548 1.0761 1.0730 Frc consts -- 1.4386 1.4848 1.5004 IR Inten -- 33.0228 17.2915 51.0419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.00 -0.02 0.01 -0.02 0.01 2 1 0.22 0.09 -0.08 -0.03 -0.01 0.34 -0.22 -0.10 -0.19 3 1 -0.09 -0.21 0.19 0.15 -0.15 0.02 -0.07 0.33 -0.18 4 1 -0.04 -0.28 -0.17 -0.19 0.21 0.03 0.18 0.12 0.13 5 6 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.02 0.00 0.01 6 6 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 7 1 0.00 -0.18 -0.02 0.00 -0.05 0.36 0.00 -0.22 -0.18 8 1 0.13 0.10 0.12 0.26 -0.11 0.03 0.04 0.19 0.13 9 1 0.16 0.09 -0.12 -0.22 0.08 0.03 0.31 0.06 -0.15 10 1 0.44 -0.29 -0.03 0.08 0.08 0.07 -0.09 -0.12 -0.08 11 1 0.02 -0.05 0.39 0.01 -0.12 0.06 -0.02 0.29 -0.02 12 1 0.06 0.04 -0.40 -0.10 -0.04 0.03 0.26 0.10 -0.04 13 7 -0.04 0.03 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.03 14 6 0.00 -0.01 0.00 -0.04 -0.05 -0.02 -0.03 -0.03 -0.02 15 1 0.00 0.05 -0.09 -0.02 0.46 0.07 -0.01 0.34 0.03 16 1 0.04 0.01 0.09 0.44 0.12 0.11 0.33 0.09 0.07 17 1 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.01 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3074.3916 3085.3579 3088.6205 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8796 5.7858 5.7959 IR Inten -- 8.9913 1.8152 2.2462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 -0.01 0.00 2 1 0.02 -0.05 0.00 0.09 -0.27 0.00 -0.17 0.48 -0.01 3 1 0.01 0.02 0.03 0.07 0.11 0.16 -0.14 -0.21 -0.32 4 1 0.01 0.02 -0.03 0.06 0.11 -0.20 -0.11 -0.20 0.37 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 6 6 0.00 0.01 0.01 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 7 1 -0.04 0.00 0.00 -0.09 -0.01 0.00 -0.34 -0.02 0.00 8 1 0.01 0.01 -0.02 0.03 0.04 -0.06 0.11 0.15 -0.27 9 1 0.01 0.01 0.02 0.02 0.03 0.05 0.09 0.13 0.23 10 1 0.03 0.05 -0.08 -0.13 -0.23 0.41 -0.04 -0.07 0.13 11 1 -0.12 0.00 0.01 0.51 0.01 -0.05 0.17 0.01 -0.02 12 1 0.05 -0.12 0.00 -0.21 0.49 -0.01 -0.06 0.14 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.59 -0.03 0.01 0.08 0.00 0.00 0.06 0.00 0.00 16 1 -0.27 0.72 0.05 -0.04 0.11 0.01 -0.02 0.06 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.7186 3146.7839 3182.0601 Red. masses -- 1.0329 1.1152 1.1084 Frc consts -- 5.8285 6.5061 6.6127 IR Inten -- 1.2477 4.2647 0.0197 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 2 1 -0.10 0.28 0.00 -0.01 0.02 0.00 -0.17 0.49 0.00 3 1 -0.08 -0.12 -0.18 0.00 0.00 0.01 0.04 0.05 0.11 4 1 -0.06 -0.11 0.21 0.01 0.01 -0.03 0.13 0.23 -0.44 5 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 6 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.04 0.04 -0.01 7 1 0.52 0.03 0.00 -0.02 0.00 0.00 -0.16 -0.01 0.00 8 1 -0.17 -0.22 0.40 -0.01 -0.02 0.03 -0.05 -0.07 0.13 9 1 -0.14 -0.19 -0.34 0.00 -0.01 -0.01 0.00 -0.01 -0.02 10 1 -0.04 -0.08 0.14 0.00 0.00 0.00 -0.06 -0.08 0.15 11 1 0.18 0.01 -0.02 -0.04 0.00 0.01 0.33 0.02 -0.03 12 1 -0.07 0.18 0.00 -0.02 0.05 0.00 0.19 -0.45 0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 -0.08 0.05 0.00 0.00 0.00 0.00 15 1 0.08 0.00 0.00 0.79 -0.03 0.01 0.00 0.00 0.00 16 1 -0.04 0.11 0.01 0.20 -0.56 -0.04 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4658 3186.2440 3189.6634 Red. masses -- 1.1086 1.1086 1.1082 Frc consts -- 6.6236 6.6313 6.6431 IR Inten -- 1.1048 0.5203 0.8809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 0.00 0.02 -0.01 0.00 -0.03 0.01 2 1 0.14 -0.38 0.00 0.06 -0.16 0.00 -0.06 0.18 0.00 3 1 -0.03 -0.04 -0.08 -0.01 -0.02 -0.03 0.03 0.04 0.07 4 1 -0.10 -0.17 0.33 -0.04 -0.07 0.13 0.05 0.07 -0.15 5 6 0.01 0.01 -0.01 -0.04 -0.02 0.02 -0.06 -0.03 0.03 6 6 -0.07 0.02 0.02 0.01 0.06 -0.05 -0.03 -0.02 0.03 7 1 -0.10 -0.01 0.00 0.40 0.02 0.01 0.57 0.03 0.01 8 1 -0.04 -0.05 0.09 0.12 0.17 -0.31 0.17 0.24 -0.44 9 1 -0.01 -0.01 -0.02 0.01 0.01 0.04 0.02 0.04 0.08 10 1 0.05 0.12 -0.20 -0.17 -0.30 0.54 0.11 0.21 -0.37 11 1 0.64 0.02 -0.06 -0.14 0.01 0.01 0.31 0.01 -0.02 12 1 0.15 -0.39 0.01 0.18 -0.42 0.00 -0.04 0.09 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 16 1 0.01 -0.04 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3198.8573 3206.2270 3824.7464 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6813 6.7127 9.2033 IR Inten -- 0.1518 0.3611 105.1275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.09 0.00 -0.01 -0.02 0.00 0.00 0.00 2 1 -0.08 0.23 -0.02 -0.02 0.04 0.00 0.00 0.00 0.00 3 1 0.28 0.42 0.64 0.07 0.10 0.15 0.00 0.00 0.00 4 1 -0.12 -0.22 0.38 -0.03 -0.06 0.10 0.00 0.00 0.00 5 6 0.01 0.01 0.02 -0.03 -0.02 -0.09 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.00 0.00 0.26 0.01 -0.01 0.00 0.00 0.00 8 1 0.03 0.04 -0.06 -0.15 -0.19 0.34 0.00 0.00 0.00 9 1 -0.07 -0.09 -0.17 0.27 0.38 0.69 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.78 -0.46 0.42 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39513 673.32907 674.96883 X 0.02742 0.84539 -0.53344 Y -0.01631 0.53395 0.84536 Z 0.99949 -0.01448 0.02843 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12864 0.12832 Rotational constants (GHZ): 4.55288 2.68033 2.67381 Zero-point vibrational energy 443303.7 (Joules/Mol) 105.95213 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.90 307.83 368.15 385.72 414.15 (Kelvin) 491.87 511.48 564.95 624.15 646.24 794.02 1059.69 1206.53 1340.31 1413.51 1486.18 1546.98 1614.88 1629.88 1703.45 1754.06 1835.65 1854.91 1912.77 2010.07 2061.76 2078.99 2089.22 2138.46 2152.21 2160.06 2163.55 2177.98 2189.05 2201.75 2216.51 4423.36 4439.14 4443.83 4452.60 4527.51 4578.27 4581.73 4584.29 4589.21 4602.44 4613.04 5502.95 Zero-point correction= 0.168845 (Hartree/Particle) Thermal correction to Energy= 0.176532 Thermal correction to Enthalpy= 0.177476 Thermal correction to Gibbs Free Energy= 0.138236 Sum of electronic and zero-point Energies= -289.225862 Sum of electronic and thermal Energies= -289.218175 Sum of electronic and thermal Enthalpies= -289.217231 Sum of electronic and thermal Free Energies= -289.256471 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.776 28.599 82.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.998 22.638 16.490 Vibration 1 0.612 1.922 2.927 Vibration 2 0.644 1.820 2.010 Vibration 3 0.666 1.753 1.690 Vibration 4 0.673 1.732 1.609 Vibration 5 0.685 1.696 1.487 Vibration 6 0.721 1.592 1.203 Vibration 7 0.731 1.564 1.142 Vibration 8 0.760 1.486 0.990 Vibration 9 0.795 1.397 0.846 Vibration 10 0.808 1.363 0.798 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.260496D-63 -63.584199 -146.408029 Total V=0 0.119994D+15 14.079158 32.418459 Vib (Bot) 0.510095D-76 -76.292349 -175.669626 Vib (Bot) 1 0.155229D+01 0.190972 0.439729 Vib (Bot) 2 0.926828D+00 -0.033001 -0.075988 Vib (Bot) 3 0.760610D+00 -0.118838 -0.273635 Vib (Bot) 4 0.721592D+00 -0.141708 -0.326296 Vib (Bot) 5 0.665138D+00 -0.177088 -0.407761 Vib (Bot) 6 0.542503D+00 -0.265598 -0.611562 Vib (Bot) 7 0.517128D+00 -0.286402 -0.659464 Vib (Bot) 8 0.456341D+00 -0.340710 -0.784514 Vib (Bot) 9 0.400452D+00 -0.397450 -0.915162 Vib (Bot) 10 0.382055D+00 -0.417874 -0.962190 Vib (Bot) 11 0.283854D+00 -0.546905 -1.259295 Vib (V=0) 0.234968D+02 1.371008 3.156862 Vib (V=0) 1 0.213083D+01 0.328548 0.756510 Vib (V=0) 2 0.155310D+01 0.191198 0.440250 Vib (V=0) 3 0.141023D+01 0.149291 0.343756 Vib (V=0) 4 0.137789D+01 0.139215 0.320555 Vib (V=0) 5 0.133211D+01 0.124540 0.286765 Vib (V=0) 6 0.123777D+01 0.092641 0.213314 Vib (V=0) 7 0.121932D+01 0.086118 0.198294 Vib (V=0) 8 0.117694D+01 0.070754 0.162918 Vib (V=0) 9 0.114059D+01 0.057131 0.131550 Vib (V=0) 10 0.112926D+01 0.052793 0.121561 Vib (V=0) 11 0.107495D+01 0.031390 0.072279 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151938D+06 5.181666 11.931227 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001739 -0.000001695 0.000000123 2 1 -0.000000635 -0.000000022 -0.000000080 3 1 0.000000565 -0.000000087 0.000000382 4 1 0.000000488 0.000000566 0.000000076 5 6 0.000002014 -0.000000776 0.000000472 6 6 0.000002654 0.000003960 0.000004264 7 1 -0.000000152 0.000000639 0.000000395 8 1 0.000000241 0.000000300 0.000000608 9 1 0.000000275 0.000000144 0.000000570 10 1 -0.000000433 0.000000208 -0.000000909 11 1 -0.000000864 0.000000130 -0.000001082 12 1 -0.000000508 -0.000000555 -0.000001146 13 7 -0.000004759 -0.000001774 -0.000003456 14 6 0.000001427 0.000000142 -0.000001394 15 1 -0.000000102 0.000000593 0.000000319 16 1 -0.000000436 -0.000000548 -0.000000813 17 1 -0.000002959 0.000000722 -0.000001094 18 8 0.000001445 -0.000001947 0.000002766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004759 RMS 0.000001533 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 --- 0.00122 0.00272 0.00290 0.00331 0.00578 Eigenvalues --- 0.01023 0.01061 0.01630 0.01672 0.01742 Eigenvalues --- 0.04722 0.05464 0.06018 0.06270 0.06376 Eigenvalues --- 0.06513 0.06747 0.06812 0.07741 0.07888 Eigenvalues --- 0.10824 0.11008 0.11114 0.11236 0.11616 Eigenvalues --- 0.12583 0.13417 0.16540 0.19482 0.19823 Eigenvalues --- 0.21602 0.25283 0.41594 0.42438 0.44413 Eigenvalues --- 0.50176 0.62230 0.67041 0.68254 0.77017 Eigenvalues --- 0.78040 0.82658 0.87217 0.90531 0.92421 Eigenvalues --- 0.93056 0.96059 1.12675 Angle between quadratic step and forces= 82.75 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000002 -0.000003 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.31598 0.00000 0.00000 0.00001 0.00001 -5.31597 Y1 2.39304 0.00000 0.00000 -0.00001 -0.00001 2.39303 Z1 0.17486 0.00000 0.00000 -0.00002 -0.00001 0.17484 X2 -6.03456 0.00000 0.00000 0.00000 0.00000 -6.03456 Y2 4.32581 0.00000 0.00000 -0.00001 -0.00001 4.32580 Z2 0.15302 0.00000 0.00000 -0.00008 -0.00008 0.15294 X3 -6.03265 0.00000 0.00000 0.00002 0.00001 -6.03263 Y3 1.33626 0.00000 0.00000 -0.00006 -0.00006 1.33620 Z3 -1.43897 0.00000 0.00000 0.00002 0.00002 -1.43895 X4 -5.87638 0.00000 0.00000 0.00001 0.00001 -5.87637 Y4 1.46325 0.00000 0.00000 0.00006 0.00006 1.46331 Z4 1.92547 0.00000 0.00000 0.00002 0.00002 1.92549 X5 -1.45944 0.00000 0.00000 0.00001 0.00001 -1.45943 Y5 -0.20804 0.00000 0.00000 -0.00001 -0.00001 -0.20804 Z5 0.04136 0.00000 0.00000 0.00001 0.00001 0.04137 X6 -1.42092 0.00000 0.00000 0.00000 0.00000 -1.42091 Y6 3.91331 0.00000 0.00000 0.00000 0.00001 3.91332 Z6 2.23295 0.00000 0.00000 0.00001 0.00001 2.23296 X7 0.59994 0.00000 0.00000 0.00001 0.00001 0.59994 Y7 -0.13157 0.00000 0.00000 0.00000 0.00000 -0.13157 Z7 0.05316 0.00000 0.00000 0.00006 0.00006 0.05322 X8 -2.13948 0.00000 0.00000 -0.00003 -0.00003 -2.13951 Y8 -1.17064 0.00000 0.00000 -0.00001 -0.00001 -1.17065 Z8 1.73077 0.00000 0.00000 -0.00001 -0.00001 1.73076 X9 -2.11986 0.00000 0.00000 0.00005 0.00005 -2.11981 Y9 -1.16306 0.00000 0.00000 0.00000 0.00000 -1.16306 Z9 -1.65706 0.00000 0.00000 -0.00001 -0.00001 -1.65708 X10 -1.94144 0.00000 0.00000 0.00000 0.00000 -1.94144 Y10 2.95349 0.00000 0.00000 -0.00001 -0.00001 2.95348 Z10 3.97995 0.00000 0.00000 0.00000 -0.00001 3.97994 X11 0.63213 0.00000 0.00000 0.00000 0.00000 0.63213 Y11 3.99079 0.00000 0.00000 0.00001 0.00001 3.99080 Z11 2.06813 0.00000 0.00000 -0.00001 -0.00001 2.06811 X12 -2.20437 0.00000 0.00000 -0.00002 -0.00002 -2.20439 Y12 5.81990 0.00000 0.00000 -0.00001 0.00000 5.81990 Z12 2.22506 0.00000 0.00000 -0.00001 -0.00001 2.22505 X13 -2.47734 0.00000 0.00000 0.00000 0.00000 -2.47734 Y13 2.45617 0.00000 0.00000 -0.00001 0.00000 2.45616 Z13 0.03378 0.00000 0.00000 -0.00001 -0.00001 0.03377 X14 -1.63551 0.00000 0.00000 0.00002 0.00001 -1.63550 Y14 3.78013 0.00000 0.00000 0.00000 0.00000 3.78012 Z14 -2.44579 0.00000 0.00000 0.00000 0.00000 -2.44579 X15 0.42862 0.00000 0.00000 0.00002 0.00001 0.42863 Y15 3.72771 0.00000 0.00000 -0.00004 -0.00004 3.72768 Z15 -2.40519 0.00000 0.00000 -0.00002 -0.00002 -2.40521 X16 -2.30726 0.00000 0.00000 0.00005 0.00005 -2.30722 Y16 5.73058 0.00000 0.00000 0.00001 0.00001 5.73059 Z16 -2.30546 0.00000 0.00000 0.00001 0.00001 -2.30545 X17 -3.93867 0.00000 0.00000 -0.00007 -0.00007 -3.93874 Y17 3.32388 0.00000 0.00000 0.00003 0.00004 3.32391 Z17 -5.27953 0.00000 0.00000 0.00006 0.00006 -5.27948 X18 -2.51017 0.00000 0.00000 -0.00003 -0.00004 -2.51021 Y18 2.47970 0.00000 0.00000 0.00003 0.00003 2.47973 Z18 -4.51512 0.00000 0.00000 0.00000 0.00000 -4.51512 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.521286D-10 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 15 minutes 39.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 04 18:13:22 2014.