Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2912. 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 14-Oct-2013 ****************************************** %Nproc=4 Will use up to 4 processors via shared memory. %mem=5Gb Default route: MaxDisk=10GB ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 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=-5,140=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=1,31=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 -0.44277 0.4978 0.06164 H -0.02484 -0.50736 0.09178 H -0.07735 1.02447 -0.81999 H -1.53311 0.45943 0.0418 C -0.51304 0.51156 2.56206 H -0.14274 1.10774 3.39981 H -1.60518 0.55881 2.51559 C 1.50858 1.29053 1.33759 H 1.87123 1.75475 0.42043 H 1.81453 1.88133 2.2017 H 1.8839 0.27278 1.43004 C -0.56262 2.63585 1.28486 H -1.65093 2.5835 1.23339 H -0.25482 3.15043 2.19597 H -0.17728 3.16765 0.41468 N 0.00082 1.24148 1.2918 O 0.00339 -0.75958 2.62956 H -0.65578 -1.4224 2.38302 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 -0.442771 0.497803 0.061637 2 1 0 -0.024844 -0.507360 0.091776 3 1 0 -0.077354 1.024465 -0.819991 4 1 0 -1.533112 0.459431 0.041800 5 6 0 -0.513035 0.511557 2.562064 6 1 0 -0.142744 1.107744 3.399805 7 1 0 -1.605180 0.558813 2.515586 8 6 0 1.508575 1.290528 1.337585 9 1 0 1.871234 1.754753 0.420434 10 1 0 1.814525 1.881326 2.201700 11 1 0 1.883899 0.272776 1.430036 12 6 0 -0.562620 2.635853 1.284864 13 1 0 -1.650927 2.583499 1.233390 14 1 0 -0.254817 3.150432 2.195970 15 1 0 -0.177278 3.167650 0.414675 16 7 0 0.000818 1.241475 1.291796 17 8 0 0.003391 -0.759580 2.629560 18 1 0 -0.655782 -1.422398 2.383020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089001 0.000000 3 H 1.090032 1.783414 0.000000 4 H 1.091196 1.792221 1.783586 0.000000 5 C 2.501452 2.716403 3.448360 2.719376 0.000000 6 H 3.406671 3.683140 4.221124 3.691833 1.092870 7 H 2.716023 3.083673 3.698264 2.476830 1.094154 8 C 2.462561 2.671295 2.690928 3.409053 2.488584 9 H 2.657683 2.969896 2.422596 3.662075 3.437565 10 H 3.404319 3.679793 3.666611 4.230086 2.724640 11 H 2.708606 2.458221 3.078014 3.692967 2.661540 12 C 2.466152 3.404769 2.694897 2.687727 2.479180 13 H 2.680070 3.674349 3.020446 2.438326 2.711663 14 H 3.409860 4.226105 3.694218 3.676408 2.676633 15 H 2.706142 3.692316 2.475404 3.051520 3.432032 16 N 1.504364 2.121115 2.124347 2.127680 1.552548 17 O 2.893838 2.550443 3.884423 3.247050 1.373696 18 H 3.020160 2.546601 4.071977 3.129265 1.947464 6 7 8 9 10 6 H 0.000000 7 H 1.794962 0.000000 8 C 2.648210 3.408601 0.000000 9 H 3.653954 4.231476 1.090042 0.000000 10 H 2.421732 3.679938 1.090570 1.786658 0.000000 11 H 2.946938 3.665230 1.088685 1.793241 1.785416 12 C 2.642799 2.629772 2.470329 2.728960 2.657201 13 H 3.024206 2.396972 3.415418 3.708549 3.666064 14 H 2.373679 2.939749 2.702891 3.101700 2.427517 15 H 3.627038 3.641258 2.686531 2.488516 2.969068 16 N 2.117120 2.131412 1.509249 2.126307 2.127644 17 O 2.025224 2.082943 2.852669 3.832877 3.230736 18 H 2.774649 2.200938 3.624547 4.509084 4.129151 11 12 13 14 15 11 H 0.000000 12 C 3.404506 0.000000 13 H 4.227660 1.090781 0.000000 14 H 3.666288 1.090710 1.788043 0.000000 15 H 3.695904 1.090195 1.784143 1.783065 0.000000 16 N 2.122141 1.503928 2.129014 2.127674 2.123961 17 O 2.457830 3.695611 3.982742 3.942444 4.512371 18 H 3.198714 4.205238 4.284761 4.594185 5.017159 16 17 18 16 N 0.000000 17 O 2.407040 0.000000 18 H 2.952645 0.966757 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): 4.5526126 2.6806258 2.6737962 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 284.9075206266 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=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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394713400 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -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=65860396. 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= 3.00D+01 1.57D+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= 1.36D+00 1.70D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.22D-02 1.65D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.83D-05 5.43D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.25D-08 1.18D-05. 16 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 7.12D-12 2.87D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.23D-15 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 289 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 -- -19.35125 -14.63752 -10.47073 -10.41274 -10.41094 Alpha occ. eigenvalues -- -10.40419 -1.24402 -1.17540 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80327 -0.73455 -0.70802 -0.69722 Alpha occ. eigenvalues -- -0.66945 -0.63560 -0.60342 -0.59484 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57479 -0.57240 -0.52930 -0.48758 Alpha virt. eigenvalues -- -0.12460 -0.09721 -0.06801 -0.06448 -0.06154 Alpha virt. eigenvalues -- -0.05048 -0.02874 -0.02500 -0.01878 -0.01187 Alpha virt. eigenvalues -- 0.00018 0.00620 0.01051 0.02307 0.03739 Alpha virt. eigenvalues -- 0.04674 0.07490 0.29047 0.29674 0.30071 Alpha virt. eigenvalues -- 0.31336 0.33228 0.37273 0.42192 0.43033 Alpha virt. eigenvalues -- 0.46487 0.53821 0.54818 0.56271 0.58412 Alpha virt. eigenvalues -- 0.59623 0.62399 0.64449 0.66454 0.66781 Alpha virt. eigenvalues -- 0.68391 0.69453 0.70823 0.72212 0.73158 Alpha virt. eigenvalues -- 0.74013 0.74222 0.75664 0.77512 0.78093 Alpha virt. eigenvalues -- 0.83388 0.89906 0.99119 1.03815 1.06067 Alpha virt. eigenvalues -- 1.19217 1.26048 1.26878 1.27821 1.30597 Alpha virt. eigenvalues -- 1.31475 1.42973 1.43170 1.55207 1.60233 Alpha virt. eigenvalues -- 1.60802 1.62959 1.63715 1.64984 1.65640 Alpha virt. eigenvalues -- 1.68966 1.69911 1.72340 1.82397 1.82519 Alpha virt. eigenvalues -- 1.83685 1.85762 1.86327 1.87865 1.89283 Alpha virt. eigenvalues -- 1.90830 1.91277 1.91740 1.93141 1.93499 Alpha virt. eigenvalues -- 2.05317 2.11106 2.11929 2.14364 2.20435 Alpha virt. eigenvalues -- 2.22432 2.23124 2.27112 2.39896 2.40657 Alpha virt. eigenvalues -- 2.41766 2.44846 2.45099 2.46142 2.47684 Alpha virt. eigenvalues -- 2.48932 2.50538 2.53003 2.63717 2.66906 Alpha virt. eigenvalues -- 2.68475 2.70211 2.73466 2.74423 2.74782 Alpha virt. eigenvalues -- 2.76852 2.81827 2.97624 3.03968 3.04957 Alpha virt. eigenvalues -- 3.06835 3.21020 3.22179 3.22357 3.23878 Alpha virt. eigenvalues -- 3.25585 3.28292 3.31122 3.33359 3.79775 Alpha virt. eigenvalues -- 3.98769 4.31198 4.33457 4.34025 4.34744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942610 0.386655 0.392165 0.387547 -0.033128 0.004595 2 H 0.386655 0.498294 -0.021904 -0.023887 -0.003706 0.000224 3 H 0.392165 -0.021904 0.493728 -0.023188 0.003676 -0.000144 4 H 0.387547 -0.023887 -0.023188 0.514711 -0.002108 -0.000034 5 C -0.033128 -0.003706 0.003676 -0.002108 4.733874 0.402661 6 H 0.004595 0.000224 -0.000144 -0.000034 0.402661 0.530718 7 H -0.005390 0.000181 -0.000039 0.003614 0.386345 -0.033470 8 C -0.046603 -0.002814 -0.003356 0.003934 -0.039878 -0.004831 9 H -0.003240 -0.000536 0.003390 0.000048 0.003548 -0.000042 10 H 0.003875 0.000043 0.000018 -0.000202 -0.002203 0.003724 11 H -0.003005 0.003216 -0.000308 0.000014 -0.005811 -0.000235 12 C -0.042091 0.004098 -0.002667 -0.003142 -0.035605 -0.000466 13 H -0.003081 0.000034 -0.000386 0.003255 -0.003338 -0.000406 14 H 0.004068 -0.000187 0.000011 0.000003 -0.002578 0.004618 15 H -0.003461 -0.000053 0.002963 -0.000346 0.002800 -0.000246 16 N 0.225061 -0.032476 -0.028511 -0.030453 0.165991 -0.049027 17 O -0.000048 0.010530 0.000202 -0.000478 0.274697 -0.037725 18 H 0.001955 0.000201 -0.000017 -0.000044 -0.025467 0.005450 7 8 9 10 11 12 1 C -0.005390 -0.046603 -0.003240 0.003875 -0.003005 -0.042091 2 H 0.000181 -0.002814 -0.000536 0.000043 0.003216 0.004098 3 H -0.000039 -0.003356 0.003390 0.000018 -0.000308 -0.002667 4 H 0.003614 0.003934 0.000048 -0.000202 0.000014 -0.003142 5 C 0.386345 -0.039878 0.003548 -0.002203 -0.005811 -0.035605 6 H -0.033470 -0.004831 -0.000042 0.003724 -0.000235 -0.000466 7 H 0.556272 0.004346 -0.000158 -0.000022 0.000335 0.000271 8 C 0.004346 4.938283 0.391113 0.389057 0.389132 -0.043563 9 H -0.000158 0.391113 0.505096 -0.024012 -0.022265 -0.003274 10 H -0.000022 0.389057 -0.024012 0.506208 -0.021569 -0.002734 11 H 0.000335 0.389132 -0.022265 -0.021569 0.473948 0.003707 12 C 0.000271 -0.043563 -0.003274 -0.002734 0.003707 4.920564 13 H 0.003964 0.003943 -0.000008 0.000042 -0.000182 0.389124 14 H -0.000725 -0.003420 -0.000325 0.003264 0.000018 0.389738 15 H -0.000069 -0.002442 0.003092 -0.000513 0.000005 0.391291 16 N -0.039456 0.234246 -0.029325 -0.030272 -0.028626 0.232335 17 O -0.025081 -0.004493 0.000075 -0.000246 0.011030 0.002116 18 H -0.011224 0.000023 -0.000005 0.000003 -0.000287 -0.000082 13 14 15 16 17 18 1 C -0.003081 0.004068 -0.003461 0.225061 -0.000048 0.001955 2 H 0.000034 -0.000187 -0.000053 -0.032476 0.010530 0.000201 3 H -0.000386 0.000011 0.002963 -0.028511 0.000202 -0.000017 4 H 0.003255 0.000003 -0.000346 -0.030453 -0.000478 -0.000044 5 C -0.003338 -0.002578 0.002800 0.165991 0.274697 -0.025467 6 H -0.000406 0.004618 -0.000246 -0.049027 -0.037725 0.005450 7 H 0.003964 -0.000725 -0.000069 -0.039456 -0.025081 -0.011224 8 C 0.003943 -0.003420 -0.002442 0.234246 -0.004493 0.000023 9 H -0.000008 -0.000325 0.003092 -0.029325 0.000075 -0.000005 10 H 0.000042 0.003264 -0.000513 -0.030272 -0.000246 0.000003 11 H -0.000182 0.000018 0.000005 -0.028626 0.011030 -0.000287 12 C 0.389124 0.389738 0.391291 0.232335 0.002116 -0.000082 13 H 0.506315 -0.023637 -0.023198 -0.029772 0.000026 -0.000013 14 H -0.023637 0.501325 -0.023133 -0.029879 0.000045 0.000004 15 H -0.023198 -0.023133 0.496888 -0.027524 -0.000081 0.000003 16 N -0.029772 -0.029879 -0.027524 6.962794 -0.062598 0.000500 17 O 0.000026 0.000045 -0.000081 -0.062598 8.022842 0.297592 18 H -0.000013 0.000004 0.000003 0.000500 0.297592 0.376975 Mulliken charges: 1 1 C -0.208483 2 H 0.182086 3 H 0.184368 4 H 0.170754 5 C 0.180229 6 H 0.174636 7 H 0.160308 8 C -0.202679 9 H 0.176829 10 H 0.175540 11 H 0.200881 12 C -0.199620 13 H 0.177317 14 H 0.180788 15 H 0.184023 16 N -0.403010 17 O -0.488404 18 H 0.354434 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328726 5 C 0.515173 8 C 0.350572 12 C 0.342509 16 N -0.403010 17 O -0.133970 APT charges: 1 1 C 0.166028 2 H 0.061070 3 H 0.055059 4 H 0.040995 5 C 0.702257 6 H 0.009704 7 H -0.001560 8 C 0.172408 9 H 0.048850 10 H 0.047148 11 H 0.076088 12 C 0.181464 13 H 0.046014 14 H 0.050329 15 H 0.053755 16 N -0.444809 17 O -0.576552 18 H 0.311752 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323152 5 C 0.710401 8 C 0.344494 12 C 0.331563 16 N -0.444809 17 O -0.264800 Electronic spatial extent (au): = 1164.3712 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4807 Y= 5.3906 Z= 6.0516 Tot= 8.2385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0725 YY= -21.3668 ZZ= -24.3165 XY= 1.9700 XZ= -3.7611 YZ= 7.2740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8206 YY= 3.8852 ZZ= 0.9354 XY= 1.9700 XZ= -3.7611 YZ= 7.2740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4720 YYY= -78.9370 ZZZ= -137.6410 XYY= -3.4795 XXY= -29.2085 XXZ= -44.5065 XZZ= -9.3891 YZZ= -17.2997 YYZ= -32.1836 XYZ= 4.6479 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.1503 YYYY= -413.6662 ZZZZ= -664.7137 XXXY= 2.3584 XXXZ= 2.2868 YYYX= -3.2240 YYYZ= -91.6259 ZZZX= -22.9036 ZZZY= -72.8342 XXYY= -103.2891 XXZZ= -134.9596 YYZZ= -158.4937 XXYZ= -33.9239 YYXZ= -7.3460 ZZXY= 14.3879 N-N= 2.849075206266D+02 E-N=-1.231901647644D+03 KE= 2.866401760357D+02 Exact polarizability: 50.186 0.811 53.950 0.013 -0.972 49.934 Approx polarizability: 68.463 0.367 72.556 0.543 -0.821 67.348 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 --- -8.5468 0.0012 0.0013 0.0013 11.8643 15.2318 Low frequencies --- 132.1322 214.3664 256.0423 Diagonal vibrational polarizability: 6.0714373 13.7017721 33.2862884 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 -- 132.1272 214.3614 256.0373 Red. masses -- 2.1623 1.1205 2.7304 Frc consts -- 0.0222 0.0303 0.1055 IR Inten -- 5.1103 3.5079 27.6872 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.08 0.03 -0.03 0.02 -0.08 -0.06 0.11 2 1 0.23 0.01 0.03 -0.21 -0.12 0.21 -0.31 -0.15 0.32 3 1 -0.16 0.00 0.04 0.28 -0.21 0.02 0.13 -0.27 0.07 4 1 0.05 -0.28 0.20 0.02 0.22 -0.14 -0.09 0.19 0.01 5 6 0.11 0.04 0.07 0.02 0.01 0.01 0.00 0.01 0.01 6 1 0.38 -0.09 0.05 0.08 -0.01 0.01 -0.01 -0.02 0.04 7 1 0.11 0.28 0.26 0.02 0.06 0.05 -0.01 -0.07 0.07 8 6 0.04 0.10 -0.03 0.01 0.04 0.00 -0.05 -0.05 0.14 9 1 -0.01 -0.08 -0.13 -0.02 0.33 0.13 0.05 -0.23 0.08 10 1 0.03 0.30 -0.16 0.00 -0.20 0.17 -0.09 0.10 0.06 11 1 0.08 0.14 0.17 0.05 0.03 -0.30 -0.11 -0.05 0.35 12 6 -0.04 -0.02 -0.03 -0.02 -0.01 -0.01 0.04 0.06 -0.09 13 1 -0.03 -0.08 -0.17 -0.04 -0.04 0.33 0.04 0.13 -0.28 14 1 -0.19 -0.01 0.02 0.25 0.12 -0.18 -0.08 0.07 -0.06 15 1 0.04 0.02 0.03 -0.31 -0.12 -0.20 0.23 -0.01 -0.05 16 7 0.04 0.02 0.02 0.01 0.00 0.01 -0.05 0.02 0.05 17 8 -0.15 -0.07 -0.11 -0.04 -0.02 -0.04 0.13 0.03 -0.22 18 1 -0.33 0.09 -0.08 -0.12 0.02 0.09 -0.02 -0.03 0.32 4 5 6 A A A Frequencies -- 271.1044 285.3389 341.7448 Red. masses -- 1.0511 1.1533 1.5541 Frc consts -- 0.0455 0.0553 0.1069 IR Inten -- 2.2439 0.0360 50.0656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.02 0.04 -0.04 -0.07 -0.02 0.07 2 1 0.14 0.06 -0.08 -0.30 -0.09 0.13 -0.19 -0.07 0.14 3 1 -0.15 0.10 0.01 0.38 -0.16 -0.01 0.01 -0.16 0.02 4 1 0.00 -0.14 0.11 0.01 0.38 -0.27 -0.07 0.13 0.07 5 6 -0.02 -0.01 -0.01 0.02 -0.01 0.00 -0.03 -0.08 0.00 6 1 -0.06 -0.02 0.01 0.04 0.00 -0.02 -0.07 -0.13 0.05 7 1 -0.02 -0.04 -0.05 0.02 0.01 0.01 -0.02 -0.09 -0.07 8 6 0.00 -0.01 0.04 0.01 0.02 -0.04 0.00 0.10 -0.01 9 1 0.04 -0.27 -0.08 0.01 -0.33 -0.21 -0.05 0.15 -0.01 10 1 -0.01 0.22 -0.11 0.02 0.34 -0.26 -0.03 0.11 -0.01 11 1 -0.03 0.00 0.33 0.00 0.04 0.33 0.09 0.13 -0.04 12 6 0.01 0.01 -0.01 -0.03 -0.02 0.05 0.08 0.04 -0.07 13 1 -0.01 0.01 0.42 -0.03 -0.05 0.05 0.08 0.13 -0.17 14 1 0.37 0.18 -0.23 -0.05 -0.05 0.07 0.03 0.06 -0.07 15 1 -0.33 -0.15 -0.27 -0.06 0.04 0.07 0.20 -0.02 -0.06 16 7 0.00 0.01 0.01 0.01 0.00 -0.02 0.01 0.01 0.01 17 8 0.01 0.00 -0.02 -0.02 -0.02 0.04 -0.01 -0.06 0.05 18 1 0.07 -0.01 -0.17 -0.02 -0.01 0.02 0.25 -0.03 -0.75 7 8 9 A A A Frequencies -- 355.0688 392.2476 433.9421 Red. masses -- 2.1677 1.6669 2.4962 Frc consts -- 0.1610 0.1511 0.2769 IR Inten -- 5.2194 28.0202 3.4133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 -0.08 -0.06 0.05 -0.06 0.17 0.02 -0.01 2 1 -0.12 0.11 -0.24 -0.06 0.05 -0.18 0.33 0.09 0.05 3 1 0.00 0.25 0.00 -0.14 0.16 -0.03 0.31 0.10 0.09 4 1 -0.05 0.24 -0.09 -0.06 0.05 0.02 0.18 -0.16 -0.29 5 6 0.12 0.00 0.09 0.00 -0.07 0.01 -0.03 -0.06 0.13 6 1 0.36 -0.04 0.02 -0.01 0.00 -0.02 0.07 -0.08 0.11 7 1 0.12 0.11 0.31 0.00 -0.07 0.00 -0.03 -0.08 0.24 8 6 -0.01 -0.08 0.10 -0.01 0.13 0.03 -0.15 -0.04 -0.11 9 1 0.13 -0.04 0.18 -0.05 0.15 0.02 -0.27 -0.08 -0.18 10 1 -0.05 -0.18 0.19 -0.14 0.22 0.01 0.06 -0.06 -0.18 11 1 -0.10 -0.12 0.07 0.15 0.20 0.08 -0.19 -0.06 -0.18 12 6 -0.08 -0.03 -0.15 0.10 -0.01 -0.06 0.04 0.12 -0.05 13 1 -0.08 -0.13 -0.20 0.09 0.11 -0.04 0.03 0.30 -0.07 14 1 -0.17 0.11 -0.20 0.17 0.03 -0.10 0.12 0.16 -0.09 15 1 -0.09 -0.11 -0.20 0.14 -0.11 -0.10 0.16 -0.03 -0.09 16 7 -0.01 0.00 0.00 -0.01 -0.05 -0.01 -0.12 0.03 0.07 17 8 0.02 -0.04 0.05 -0.01 -0.08 0.04 0.03 -0.06 0.00 18 1 0.05 0.05 -0.28 -0.22 -0.12 0.72 0.01 -0.06 0.07 10 11 12 A A A Frequencies -- 448.5140 551.5795 736.8660 Red. masses -- 2.1582 3.0622 4.1921 Frc consts -- 0.2558 0.5489 1.3411 IR Inten -- 6.2569 2.2412 21.4681 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.13 -0.01 -0.05 0.02 -0.08 -0.12 -0.21 2 1 -0.04 0.10 0.04 0.06 -0.02 0.26 -0.07 -0.12 -0.22 3 1 -0.02 0.15 0.13 -0.13 -0.27 -0.16 -0.08 -0.11 -0.21 4 1 0.02 0.17 0.18 -0.01 -0.17 0.14 -0.08 -0.11 -0.20 5 6 -0.09 -0.05 0.00 0.08 -0.08 -0.10 -0.17 -0.06 0.31 6 1 -0.34 -0.05 0.11 0.06 -0.06 -0.11 -0.11 -0.07 0.29 7 1 -0.08 -0.15 -0.27 0.08 -0.09 -0.14 -0.18 -0.10 0.31 8 6 0.12 -0.03 -0.09 0.04 -0.04 0.03 0.27 0.02 0.00 9 1 -0.03 -0.08 -0.17 0.30 -0.10 0.11 0.25 0.03 0.00 10 1 0.32 -0.05 -0.15 0.03 -0.16 0.12 0.24 0.03 0.01 11 1 0.05 -0.07 -0.17 -0.20 -0.13 0.07 0.26 0.01 0.00 12 6 -0.08 -0.02 -0.09 -0.10 0.24 0.00 -0.05 0.11 0.00 13 1 -0.07 -0.22 -0.21 -0.10 0.15 0.03 -0.05 0.07 0.04 14 1 -0.27 0.18 -0.14 -0.10 0.16 0.04 -0.06 0.06 0.04 15 1 -0.10 -0.11 -0.15 -0.16 0.33 0.02 -0.11 0.22 0.04 16 7 0.08 0.04 0.10 0.02 0.16 -0.12 0.00 0.02 -0.02 17 8 -0.01 -0.03 -0.01 0.00 -0.15 0.10 0.01 0.04 -0.06 18 1 -0.06 -0.09 0.28 -0.11 -0.13 0.31 0.09 -0.06 0.00 13 14 15 A A A Frequencies -- 839.1206 931.4767 981.7621 Red. masses -- 3.2585 2.4750 2.3382 Frc consts -- 1.3518 1.2652 1.3278 IR Inten -- 95.8972 22.5130 11.7120 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.08 0.02 0.10 0.15 0.08 0.00 0.10 2 1 0.04 0.10 0.28 0.13 0.15 0.22 -0.17 -0.12 -0.33 3 1 -0.12 -0.18 -0.16 0.10 0.05 0.15 -0.04 0.17 0.15 4 1 0.05 0.05 0.27 0.03 -0.08 -0.07 0.07 0.28 0.24 5 6 -0.09 -0.09 0.18 -0.07 -0.03 -0.07 -0.03 -0.03 0.04 6 1 0.02 -0.03 0.08 0.36 0.00 -0.29 0.06 0.01 -0.03 7 1 -0.08 -0.06 0.11 -0.09 0.08 0.43 -0.03 0.05 0.04 8 6 -0.12 0.02 -0.04 0.19 -0.01 -0.01 -0.08 -0.07 -0.02 9 1 0.24 -0.03 0.07 0.18 0.05 0.02 -0.15 0.11 0.04 10 1 -0.21 -0.07 0.06 -0.03 0.03 0.04 -0.36 0.10 -0.04 11 1 -0.29 -0.03 0.06 0.21 0.00 0.04 0.37 0.10 0.04 12 6 0.09 -0.16 -0.04 -0.04 -0.03 -0.02 -0.05 0.18 -0.04 13 1 0.10 -0.32 0.10 -0.06 0.31 0.04 -0.05 -0.01 0.10 14 1 0.06 -0.34 0.07 0.19 -0.23 0.01 -0.03 -0.06 0.09 15 1 -0.14 0.21 0.08 0.10 -0.02 0.04 -0.17 0.38 0.03 16 7 0.08 0.14 -0.21 -0.18 -0.06 -0.10 0.10 -0.18 -0.07 17 8 0.00 0.03 -0.03 0.00 0.02 0.01 -0.01 0.04 -0.02 18 1 0.07 -0.09 0.08 0.16 -0.15 0.05 0.07 -0.05 0.01 16 17 18 A A A Frequencies -- 1032.2328 1075.0706 1121.6104 Red. masses -- 1.2942 1.1953 1.4549 Frc consts -- 0.8125 0.8139 1.0784 IR Inten -- 20.0235 0.3801 36.4543 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.06 -0.04 0.00 0.01 0.00 0.00 2 1 -0.06 -0.03 0.10 -0.21 -0.17 -0.29 -0.03 -0.03 -0.04 3 1 -0.13 -0.16 -0.22 -0.14 0.09 0.00 -0.01 -0.02 -0.02 4 1 0.02 0.02 0.20 0.05 0.27 0.27 0.01 0.03 0.05 5 6 -0.08 -0.04 -0.07 -0.01 0.00 -0.01 0.02 -0.08 0.02 6 1 0.38 -0.13 -0.21 0.03 -0.02 -0.02 0.07 -0.10 0.01 7 1 -0.09 0.22 0.36 -0.01 0.02 0.03 0.03 0.08 -0.08 8 6 -0.03 -0.01 0.04 0.00 0.07 0.03 -0.02 0.03 -0.08 9 1 -0.29 -0.02 -0.06 0.00 -0.16 -0.08 0.46 -0.01 0.08 10 1 0.20 0.05 -0.07 0.39 -0.10 0.01 -0.27 -0.12 0.11 11 1 0.05 0.01 -0.10 -0.37 -0.08 -0.10 -0.17 -0.01 0.16 12 6 0.03 0.01 0.03 -0.06 -0.03 -0.03 -0.05 0.01 0.09 13 1 0.04 -0.20 -0.06 -0.08 0.36 0.08 -0.05 0.22 -0.20 14 1 -0.13 0.21 -0.02 0.23 -0.27 0.01 0.02 0.35 -0.12 15 1 -0.06 -0.07 -0.06 0.14 0.03 0.09 0.22 -0.47 -0.08 16 7 0.04 0.02 0.04 0.00 0.00 0.00 0.04 -0.03 0.00 17 8 -0.01 0.03 0.01 0.00 0.00 0.00 -0.04 0.08 -0.01 18 1 0.27 -0.28 0.09 0.03 -0.03 0.01 0.17 -0.14 0.07 19 20 21 A A A Frequencies -- 1132.0047 1184.0570 1217.7838 Red. masses -- 1.2631 3.3590 1.2582 Frc consts -- 0.9536 2.7746 1.0993 IR Inten -- 7.9662 91.3358 8.1283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.04 0.06 0.00 -0.02 -0.04 0.04 -0.04 2 1 0.07 -0.03 -0.28 -0.13 -0.08 0.00 0.09 0.10 0.21 3 1 0.19 0.30 0.37 -0.14 -0.01 -0.11 0.05 -0.10 -0.08 4 1 -0.05 0.00 -0.34 0.05 0.15 0.28 -0.03 -0.15 -0.06 5 6 -0.03 0.01 -0.04 -0.18 0.27 0.01 0.01 0.04 0.02 6 1 0.14 -0.19 0.03 -0.07 0.18 0.02 -0.01 -0.25 0.24 7 1 -0.03 0.24 0.03 -0.19 0.44 0.18 0.04 0.39 -0.28 8 6 -0.01 0.04 -0.03 0.00 0.00 -0.08 -0.02 -0.05 0.01 9 1 0.23 -0.03 0.02 0.30 0.07 0.07 -0.11 0.07 0.03 10 1 -0.02 -0.09 0.07 -0.33 -0.06 0.07 -0.09 0.06 -0.04 11 1 -0.23 -0.03 0.06 -0.08 0.00 0.17 0.19 0.03 0.01 12 6 0.05 0.01 -0.03 -0.01 -0.01 0.06 -0.07 -0.03 -0.05 13 1 0.06 -0.23 0.07 0.00 0.02 -0.10 -0.09 0.31 0.10 14 1 -0.08 -0.06 0.06 -0.02 0.17 -0.04 0.22 -0.27 -0.01 15 1 -0.14 0.21 0.01 0.05 -0.21 -0.03 0.13 0.07 0.10 16 7 0.02 0.04 0.03 0.01 -0.02 -0.01 0.06 0.01 0.04 17 8 0.00 -0.01 0.01 0.12 -0.23 0.01 -0.01 -0.01 0.00 18 1 0.23 -0.27 0.09 -0.07 -0.02 -0.11 0.27 -0.32 0.09 22 23 24 A A A Frequencies -- 1275.9410 1289.3969 1328.9650 Red. masses -- 2.0417 1.8745 1.7421 Frc consts -- 1.9584 1.8361 1.8128 IR Inten -- 5.9799 1.5999 19.3933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.02 -0.04 -0.06 0.07 0.07 0.01 0.02 2 1 0.19 0.20 0.25 0.11 -0.01 -0.27 -0.16 -0.08 -0.04 3 1 0.19 -0.16 -0.01 0.10 0.19 0.27 -0.15 0.00 -0.08 4 1 -0.06 -0.33 -0.22 -0.04 0.09 -0.28 0.06 0.08 0.12 5 6 -0.03 0.02 0.04 -0.03 0.01 0.04 0.08 0.05 0.06 6 1 -0.01 0.20 -0.09 0.06 0.10 -0.07 -0.13 -0.12 0.27 7 1 -0.02 0.14 -0.08 -0.02 0.08 -0.10 0.11 0.25 -0.47 8 6 -0.03 0.11 0.05 -0.02 -0.05 0.09 0.05 0.02 0.04 9 1 0.03 -0.29 -0.12 -0.36 0.02 -0.02 -0.13 -0.06 -0.07 10 1 0.43 -0.16 0.07 0.18 0.18 -0.14 0.10 0.03 0.01 11 1 -0.37 -0.04 -0.15 0.21 0.01 -0.20 -0.07 -0.04 -0.10 12 6 -0.02 0.07 0.01 -0.04 -0.04 0.09 0.07 0.02 0.04 13 1 -0.01 -0.05 -0.04 -0.04 0.18 -0.23 0.08 -0.19 -0.10 14 1 0.00 0.05 0.01 0.10 0.25 -0.12 -0.19 0.15 0.05 15 1 -0.01 -0.01 -0.03 0.13 -0.32 -0.02 -0.20 -0.05 -0.12 16 7 0.09 -0.19 -0.06 0.06 0.09 -0.16 -0.15 -0.04 -0.08 17 8 0.02 -0.02 -0.01 0.02 -0.03 0.00 -0.03 -0.01 -0.01 18 1 -0.01 0.01 -0.04 -0.01 -0.01 0.00 0.30 -0.36 0.06 25 26 27 A A A Frequencies -- 1396.7789 1432.4132 1444.4288 Red. masses -- 1.1771 1.1989 1.1430 Frc consts -- 1.3530 1.4494 1.4050 IR Inten -- 17.0592 2.6437 6.7729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.04 -0.07 2 1 0.03 0.01 0.04 0.03 0.02 0.06 0.17 0.05 0.41 3 1 0.05 0.04 0.04 0.07 0.05 0.05 0.13 0.35 0.24 4 1 -0.01 0.01 0.04 -0.01 0.00 0.06 -0.03 0.23 0.34 5 6 0.05 0.06 0.03 0.02 0.08 -0.05 0.00 0.00 0.00 6 1 -0.14 0.59 -0.25 -0.22 -0.41 0.42 -0.01 -0.06 0.04 7 1 0.04 -0.38 0.12 -0.02 -0.40 0.44 0.00 0.02 -0.01 8 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.06 0.00 0.01 9 1 0.00 0.06 0.03 -0.11 -0.03 -0.06 0.33 -0.13 0.09 10 1 0.00 -0.01 -0.01 -0.06 0.00 0.03 0.31 -0.08 -0.07 11 1 0.00 0.00 0.06 -0.08 -0.03 -0.04 0.36 0.15 -0.07 12 6 -0.01 -0.01 -0.01 -0.02 0.04 0.02 0.01 -0.01 0.00 13 1 -0.01 0.01 0.05 0.00 -0.21 -0.08 0.00 0.03 -0.02 14 1 0.02 0.03 -0.04 0.16 -0.14 0.05 -0.03 0.05 -0.02 15 1 0.06 0.06 0.06 0.12 -0.21 -0.07 -0.05 0.03 0.00 16 7 0.02 0.01 0.02 0.03 -0.01 -0.05 -0.03 -0.01 -0.02 17 8 -0.06 -0.03 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 18 1 0.38 -0.47 0.01 0.08 -0.10 0.04 -0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 1450.5990 1486.0547 1496.0660 Red. masses -- 1.1451 1.0444 1.0703 Frc consts -- 1.4197 1.3588 1.4115 IR Inten -- 9.6644 0.0408 5.9426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.02 0.02 -0.01 -0.02 -0.03 -0.01 2 1 0.10 0.04 0.20 -0.02 0.01 -0.18 0.24 0.09 0.12 3 1 0.11 0.14 0.12 0.39 -0.12 0.08 -0.02 0.05 0.02 4 1 -0.02 0.08 0.17 -0.02 -0.19 0.32 -0.02 0.26 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 6 1 -0.03 -0.10 0.08 0.01 0.01 -0.01 0.10 0.02 -0.05 7 1 0.00 -0.05 0.08 0.00 -0.01 -0.01 -0.01 -0.02 -0.11 8 6 0.06 0.01 0.00 -0.01 -0.03 -0.01 0.03 -0.01 0.01 9 1 -0.30 0.04 -0.11 0.08 0.38 0.23 -0.03 0.09 0.04 10 1 -0.27 0.04 0.09 0.20 0.22 -0.24 -0.14 0.22 -0.09 11 1 -0.32 -0.13 0.01 -0.19 -0.08 0.12 -0.23 -0.12 -0.14 12 6 0.02 -0.07 0.01 0.02 0.01 0.02 0.01 0.04 -0.04 13 1 0.00 0.42 -0.04 0.02 0.14 -0.21 -0.02 0.01 0.48 14 1 -0.17 0.34 -0.15 -0.02 -0.19 0.14 -0.40 -0.14 0.21 15 1 -0.23 0.33 0.12 -0.28 -0.10 -0.19 0.24 -0.34 -0.14 16 7 0.03 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 31 32 33 A A A Frequencies -- 1500.3683 1503.2973 1513.4819 Red. masses -- 1.0948 1.0835 1.0903 Frc consts -- 1.4520 1.4427 1.4715 IR Inten -- 2.9166 1.2605 24.8913 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.01 0.00 0.04 -0.03 0.00 -0.01 2 1 -0.26 -0.09 -0.19 0.33 0.13 -0.26 0.11 0.04 -0.21 3 1 0.08 -0.10 -0.03 -0.08 -0.33 -0.19 0.35 -0.14 0.05 4 1 0.03 -0.32 -0.01 -0.01 0.28 -0.14 -0.02 -0.01 0.32 5 6 0.00 0.03 -0.02 0.01 0.03 -0.01 0.02 -0.05 -0.01 6 1 -0.03 -0.11 0.09 -0.05 -0.09 0.10 -0.31 0.21 -0.03 7 1 -0.01 -0.13 0.11 0.00 -0.11 0.10 0.02 0.34 0.17 8 6 -0.04 0.00 0.03 -0.03 0.01 -0.02 0.02 0.02 0.01 9 1 0.36 -0.19 0.08 0.01 -0.04 -0.02 -0.08 -0.34 -0.21 10 1 -0.03 0.24 -0.15 0.20 -0.25 0.08 -0.29 -0.10 0.19 11 1 0.13 0.01 -0.44 0.22 0.12 0.22 0.13 0.03 -0.20 12 6 0.02 -0.04 -0.02 0.03 -0.03 0.00 0.00 0.01 0.00 13 1 -0.01 0.21 0.25 0.00 0.35 0.05 0.00 -0.01 -0.01 14 1 -0.27 0.22 -0.05 -0.29 -0.01 0.09 -0.01 -0.13 0.09 15 1 0.06 0.09 0.09 -0.22 -0.03 -0.11 -0.03 -0.12 -0.09 16 7 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.04 0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.03 0.01 0.03 -0.05 0.03 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 1521.1900 1530.1153 1540.7173 Red. masses -- 1.0549 1.0763 1.0730 Frc consts -- 1.4383 1.4847 1.5007 IR Inten -- 33.3387 17.3721 51.1624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.01 -0.02 0.02 0.01 0.00 2 1 0.16 0.07 -0.24 -0.19 -0.07 -0.05 -0.34 -0.13 0.14 3 1 0.27 -0.21 -0.01 0.24 0.05 0.11 -0.06 0.23 0.10 4 1 -0.02 0.05 0.24 0.00 -0.26 0.20 0.03 -0.29 -0.09 5 6 0.00 0.00 0.00 -0.04 0.05 0.03 0.02 -0.04 -0.01 6 1 -0.03 -0.08 0.07 0.44 -0.12 -0.08 -0.32 0.08 0.06 7 1 0.00 0.07 -0.03 -0.03 -0.34 -0.32 0.01 0.25 0.24 8 6 0.00 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.02 9 1 -0.06 0.18 0.05 -0.19 -0.16 -0.17 -0.16 0.16 0.01 10 1 0.18 -0.06 -0.03 -0.07 -0.29 0.22 0.21 -0.19 0.04 11 1 -0.02 0.01 0.23 0.15 0.08 0.16 0.04 0.05 0.34 12 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.01 -0.27 0.28 -0.01 0.05 0.10 -0.01 0.13 0.26 14 1 0.04 0.33 -0.22 -0.12 -0.05 0.07 -0.28 0.01 0.08 15 1 0.41 0.16 0.28 0.03 -0.12 -0.06 0.08 -0.14 -0.06 16 7 -0.04 -0.01 -0.03 0.00 0.02 -0.01 0.02 0.01 -0.04 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.01 37 38 39 A A A Frequencies -- 3074.9002 3085.6426 3089.3138 Red. masses -- 1.0557 1.0316 1.0312 Frc consts -- 5.8811 5.7871 5.7986 IR Inten -- 8.8946 1.9092 2.2517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.01 -0.03 2 1 0.01 -0.03 0.00 0.08 -0.19 0.01 -0.16 0.37 -0.02 3 1 0.01 0.02 -0.03 0.08 0.11 -0.18 -0.15 -0.21 0.35 4 1 -0.05 0.00 0.00 -0.28 -0.01 0.00 0.51 0.02 0.00 5 6 -0.05 0.03 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 6 1 -0.21 -0.32 -0.45 -0.03 -0.05 -0.07 -0.02 -0.04 -0.05 7 1 0.77 -0.02 0.04 0.13 0.00 0.01 0.06 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 9 1 0.01 0.01 -0.03 0.02 0.03 -0.07 0.11 0.14 -0.29 10 1 0.01 0.02 0.03 0.02 0.05 0.07 0.09 0.19 0.28 11 1 0.01 -0.02 0.00 0.02 -0.06 0.00 0.09 -0.27 0.02 12 6 0.00 -0.01 0.00 -0.02 0.04 0.00 0.00 0.01 0.00 13 1 -0.14 -0.01 -0.01 0.53 0.03 0.03 0.15 0.01 0.01 14 1 0.04 0.06 0.11 -0.15 -0.24 -0.43 -0.05 -0.08 -0.14 15 1 0.04 0.05 -0.09 -0.18 -0.23 0.39 -0.05 -0.07 0.12 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 -- 3095.1335 3147.2596 3182.5605 Red. masses -- 1.0329 1.1152 1.1085 Frc consts -- 5.8302 6.5081 6.6152 IR Inten -- 1.2559 4.2795 0.0090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.01 0.03 2 1 -0.09 0.22 -0.01 0.00 0.01 0.00 0.04 -0.11 0.01 3 1 -0.09 -0.12 0.20 -0.01 -0.02 0.03 0.16 0.25 -0.40 4 1 0.31 0.01 0.00 -0.02 0.00 0.00 0.49 0.01 0.01 5 6 -0.01 0.00 0.01 -0.07 -0.03 -0.05 0.00 0.00 0.00 6 1 -0.03 -0.04 -0.06 0.28 0.43 0.61 0.00 0.00 -0.01 7 1 0.12 0.00 0.00 0.59 -0.02 0.03 -0.01 0.00 0.00 8 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 9 1 -0.16 -0.20 0.41 0.01 0.02 -0.03 -0.05 -0.06 0.13 10 1 -0.14 -0.28 -0.41 0.00 -0.01 -0.01 0.04 0.09 0.12 11 1 -0.14 0.39 -0.03 0.00 -0.01 0.00 -0.01 0.01 0.00 12 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.06 0.02 0.01 13 1 0.19 0.01 0.01 -0.05 0.00 0.00 -0.52 -0.03 -0.02 14 1 -0.05 -0.09 -0.15 -0.01 -0.02 -0.04 -0.09 -0.16 -0.30 15 1 -0.06 -0.08 0.13 0.00 0.00 0.00 -0.06 -0.09 0.17 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.9041 3186.7463 3190.0701 Red. masses -- 1.1087 1.1087 1.1082 Frc consts -- 6.6258 6.6335 6.6444 IR Inten -- 1.0124 0.6308 0.8745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.02 0.00 -0.01 -0.03 0.00 0.01 2 1 0.03 -0.08 0.01 -0.02 0.05 0.00 0.03 -0.09 0.01 3 1 0.12 0.19 -0.31 -0.06 -0.09 0.15 0.06 0.10 -0.16 4 1 0.40 0.01 0.00 -0.21 -0.01 0.00 0.22 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.03 0.04 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 7 1 0.04 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.01 0.05 0.00 0.01 0.07 9 1 0.03 0.05 -0.09 0.12 0.17 -0.33 0.17 0.23 -0.43 10 1 -0.02 -0.05 -0.08 -0.11 -0.23 -0.33 -0.15 -0.31 -0.44 11 1 0.01 -0.02 0.01 0.01 -0.04 0.01 0.03 -0.09 0.02 12 6 -0.04 -0.01 -0.07 0.05 0.02 -0.04 -0.02 -0.01 0.05 13 1 0.37 0.02 0.01 -0.45 -0.03 -0.03 0.13 0.01 0.01 14 1 0.19 0.30 0.55 0.04 0.05 0.07 -0.09 -0.14 -0.24 15 1 -0.12 -0.15 0.24 -0.21 -0.29 0.48 0.16 0.22 -0.36 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 -- 3199.8872 3206.8579 3825.9373 Red. masses -- 1.1081 1.1083 1.0678 Frc consts -- 6.6847 6.7156 9.2091 IR Inten -- 0.1519 0.3663 105.2439 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 2 1 -0.32 0.75 -0.03 -0.07 0.17 -0.01 0.00 0.00 0.00 3 1 0.17 0.22 -0.36 0.04 0.05 -0.09 0.00 0.00 0.00 4 1 -0.24 -0.02 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 6 0.00 0.02 0.00 0.01 -0.09 0.02 0.00 0.00 0.00 9 1 -0.02 -0.03 0.06 0.13 0.17 -0.36 0.00 0.00 0.00 10 1 -0.02 -0.04 -0.07 0.07 0.13 0.21 0.00 0.00 0.00 11 1 0.07 -0.19 0.02 -0.28 0.78 -0.07 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.68 -0.69 -0.25 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 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 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.41879 673.25370 674.97336 X 0.01573 -0.23492 0.97189 Y 0.83977 0.53069 0.11468 Z -0.54271 0.81436 0.20563 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21849 0.12865 0.12832 Rotational constants (GHZ): 4.55261 2.68063 2.67380 Zero-point vibrational energy 443294.6 (Joules/Mol) 105.94996 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 190.10 308.42 368.38 390.06 410.54 (Kelvin) 491.69 510.86 564.36 624.35 645.31 793.60 1060.18 1207.31 1340.19 1412.53 1485.15 1546.78 1613.75 1628.70 1703.59 1752.12 1835.79 1855.15 1912.08 2009.65 2060.92 2078.21 2087.09 2138.10 2152.50 2158.69 2162.91 2177.56 2188.65 2201.49 2216.75 4424.09 4439.55 4444.83 4453.20 4528.20 4578.99 4582.36 4585.01 4589.79 4603.92 4613.95 5504.66 Zero-point correction= 0.168842 (Hartree/Particle) Thermal correction to Energy= 0.176527 Thermal correction to Enthalpy= 0.177472 Thermal correction to Gibbs Free Energy= 0.138239 Sum of electronic and zero-point Energies= -289.225871 Sum of electronic and thermal Energies= -289.218186 Sum of electronic and thermal Enthalpies= -289.217242 Sum of electronic and thermal Free Energies= -289.256475 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.773 28.605 82.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.995 22.643 16.475 Vibration 1 0.612 1.921 2.915 Vibration 2 0.644 1.819 2.006 Vibration 3 0.666 1.753 1.689 Vibration 4 0.675 1.726 1.589 Vibration 5 0.683 1.701 1.501 Vibration 6 0.721 1.592 1.204 Vibration 7 0.731 1.565 1.144 Vibration 8 0.760 1.487 0.992 Vibration 9 0.795 1.396 0.846 Vibration 10 0.808 1.364 0.800 Vibration 11 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.259896D-63 -63.585200 -146.410334 Total V=0 0.119280D+15 14.076569 32.412498 Vib (Bot) 0.508932D-76 -76.293340 -175.671907 Vib (Bot) 1 0.154212D+01 0.188118 0.433158 Vib (Bot) 2 0.924915D+00 -0.033898 -0.078054 Vib (Bot) 3 0.760076D+00 -0.119143 -0.274337 Vib (Bot) 4 0.712466D+00 -0.147236 -0.339024 Vib (Bot) 5 0.671890D+00 -0.172702 -0.397661 Vib (Bot) 6 0.542744D+00 -0.265405 -0.611117 Vib (Bot) 7 0.517899D+00 -0.285755 -0.657975 Vib (Bot) 8 0.456961D+00 -0.340121 -0.783157 Vib (Bot) 9 0.400288D+00 -0.397628 -0.915572 Vib (Bot) 10 0.382806D+00 -0.417021 -0.960226 Vib (Bot) 11 0.284083D+00 -0.546554 -1.258488 Vib (V=0) 0.233576D+02 1.368429 3.150924 Vib (V=0) 1 0.212115D+01 0.326572 0.751959 Vib (V=0) 2 0.155141D+01 0.190727 0.439166 Vib (V=0) 3 0.140979D+01 0.149154 0.343440 Vib (V=0) 4 0.137041D+01 0.136849 0.315107 Vib (V=0) 5 0.133752D+01 0.126300 0.290815 Vib (V=0) 6 0.123795D+01 0.092703 0.213457 Vib (V=0) 7 0.121987D+01 0.086315 0.198748 Vib (V=0) 8 0.117736D+01 0.070908 0.163273 Vib (V=0) 9 0.114049D+01 0.057092 0.131460 Vib (V=0) 10 0.112971D+01 0.052969 0.121965 Vib (V=0) 11 0.107507D+01 0.031436 0.072384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151934D+06 5.181656 11.931204 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000971 -0.000002445 -0.000000029 2 1 0.000001836 -0.000001028 0.000001721 3 1 -0.000000702 -0.000002325 0.000000002 4 1 0.000000099 -0.000003036 0.000000857 5 6 0.000001419 0.000000950 0.000000964 6 1 0.000000239 0.000001854 -0.000000060 7 1 0.000000568 -0.000000932 0.000000788 8 6 -0.000001409 0.000000877 -0.000000994 9 1 -0.000000787 0.000001552 -0.000001038 10 1 -0.000000730 0.000003613 -0.000000849 11 1 0.000001019 0.000002996 0.000000180 12 6 -0.000002021 -0.000001361 -0.000001753 13 1 -0.000001882 -0.000002207 -0.000001250 14 1 -0.000002290 0.000000378 -0.000001995 15 1 -0.000003037 -0.000001162 -0.000001871 16 7 0.000000616 0.000001129 0.000001066 17 8 0.000003140 0.000001315 0.000001790 18 1 0.000002950 -0.000000167 0.000002472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003613 RMS 0.000001646 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 --- 0.00124 0.00276 0.00294 0.00325 0.00579 Eigenvalues --- 0.01020 0.01055 0.01625 0.01668 0.01742 Eigenvalues --- 0.04721 0.05453 0.06019 0.06256 0.06375 Eigenvalues --- 0.06504 0.06735 0.06803 0.07740 0.07879 Eigenvalues --- 0.10827 0.11009 0.11110 0.11233 0.11613 Eigenvalues --- 0.12588 0.13419 0.16539 0.19475 0.19812 Eigenvalues --- 0.21610 0.25296 0.41627 0.42451 0.44438 Eigenvalues --- 0.50307 0.62209 0.67070 0.68237 0.77061 Eigenvalues --- 0.78067 0.82708 0.87245 0.90583 0.92451 Eigenvalues --- 0.93093 0.96105 1.12746 Angle between quadratic step and forces= 83.12 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000005 -0.000007 -0.000001 -0.000003 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83672 0.00000 0.00000 0.00004 0.00004 -0.83668 Y1 0.94071 0.00000 0.00000 -0.00003 -0.00003 0.94068 Z1 0.11648 0.00000 0.00000 0.00003 0.00002 0.11650 X2 -0.04695 0.00000 0.00000 0.00019 0.00018 -0.04677 Y2 -0.95877 0.00000 0.00000 0.00003 0.00003 -0.95874 Z2 0.17343 0.00000 0.00000 0.00000 -0.00001 0.17342 X3 -0.14618 0.00000 0.00000 -0.00011 -0.00010 -0.14628 Y3 1.93596 0.00000 0.00000 0.00003 0.00003 1.93599 Z3 -1.54956 0.00000 0.00000 0.00001 0.00000 -1.54955 X4 -2.89716 0.00000 0.00000 0.00004 0.00004 -2.89712 Y4 0.86820 0.00000 0.00000 -0.00019 -0.00019 0.86801 Z4 0.07899 0.00000 0.00000 0.00012 0.00010 0.07910 X5 -0.96950 0.00000 0.00000 0.00004 0.00003 -0.96947 Y5 0.96670 0.00000 0.00000 0.00000 0.00000 0.96670 Z5 4.84160 0.00000 0.00000 0.00002 0.00001 4.84161 X6 -0.26975 0.00000 0.00000 0.00020 0.00018 -0.26956 Y6 2.09333 0.00000 0.00000 -0.00010 -0.00010 2.09323 Z6 6.42470 0.00000 0.00000 0.00002 0.00001 6.42471 X7 -3.03335 0.00000 0.00000 0.00004 0.00003 -3.03332 Y7 1.05600 0.00000 0.00000 0.00016 0.00016 1.05616 Z7 4.75377 0.00000 0.00000 0.00012 0.00010 4.75387 X8 2.85079 0.00000 0.00000 0.00002 0.00002 2.85081 Y8 2.43874 0.00000 0.00000 0.00005 0.00004 2.43878 Z8 2.52767 0.00000 0.00000 0.00000 0.00001 2.52767 X9 3.53612 0.00000 0.00000 0.00001 0.00001 3.53613 Y9 3.31600 0.00000 0.00000 -0.00008 -0.00009 3.31591 Z9 0.79451 0.00000 0.00000 -0.00007 -0.00007 0.79444 X10 3.42896 0.00000 0.00000 0.00001 0.00001 3.42896 Y10 3.55519 0.00000 0.00000 0.00021 0.00020 3.55539 Z10 4.16061 0.00000 0.00000 -0.00010 -0.00010 4.16051 X11 3.56005 0.00000 0.00000 0.00006 0.00005 3.56011 Y11 0.51547 0.00000 0.00000 0.00008 0.00007 0.51554 Z11 2.70238 0.00000 0.00000 0.00015 0.00016 2.70253 X12 -1.06320 0.00000 0.00000 -0.00001 -0.00001 -1.06320 Y12 4.98104 0.00000 0.00000 -0.00001 -0.00001 4.98103 Z12 2.42804 0.00000 0.00000 0.00000 -0.00001 2.42803 X13 -3.11980 0.00000 0.00000 -0.00001 0.00000 -3.11980 Y13 4.88211 0.00000 0.00000 -0.00005 -0.00005 4.88206 Z13 2.33077 0.00000 0.00000 -0.00003 -0.00004 2.33073 X14 -0.48153 0.00000 0.00000 -0.00005 -0.00005 -0.48158 Y14 5.95345 0.00000 0.00000 0.00002 0.00001 5.95347 Z14 4.14978 0.00000 0.00000 0.00000 -0.00001 4.14977 X15 -0.33501 0.00000 0.00000 -0.00002 -0.00001 -0.33502 Y15 5.98599 0.00000 0.00000 -0.00001 -0.00001 5.98598 Z15 0.78362 0.00000 0.00000 -0.00001 -0.00001 0.78361 X16 0.00155 0.00000 0.00000 0.00003 0.00003 0.00157 Y16 2.34605 0.00000 0.00000 0.00001 0.00001 2.34605 Z16 2.44114 0.00000 0.00000 0.00002 0.00001 2.44115 X17 0.00641 0.00000 0.00000 -0.00014 -0.00016 0.00625 Y17 -1.43540 0.00000 0.00000 -0.00008 -0.00008 -1.43548 Z17 4.96915 0.00000 0.00000 -0.00013 -0.00014 4.96901 X18 -1.23925 0.00000 0.00000 -0.00028 -0.00030 -1.23955 Y18 -2.68794 0.00000 0.00000 0.00003 0.00002 -2.68792 Z18 4.50326 0.00000 0.00000 -0.00003 -0.00004 4.50321 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-8.399802D-11 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 5 minutes 0.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 13:09:06 2013.