Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102308/Gau-23402.inp" -scrdir="/home/scan-user-1/run/102308/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23525. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8294954.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- CH2CN FrequencyC1 ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -1.26051 -0.6554 0.01418 C -0.73603 -2.07258 -0.02423 H -1.1074 -2.56562 -0.92307 H 0.35409 -2.04905 -0.02811 H -1.09334 -2.59673 0.86179 C -2.77424 -0.67693 0.0236 H -3.14402 0.34788 0.04363 H -3.12497 -1.18788 -0.87364 H -3.10307 -1.21388 0.91303 C -0.75354 0.03744 1.26111 H 0.33682 0.03595 1.24645 H -1.1297 1.06 1.27717 H -1.11713 -0.51177 2.12927 C -0.75394 0.0681 -1.23069 H 0.33889 0.03145 -1.21661 H -1.11248 -0.4816 -2.10539 C -1.2153 1.45243 -1.27642 N -1.59296 2.5487 -1.29258 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 7 0 -1.260509 -0.655404 0.014178 2 6 0 -0.736031 -2.072578 -0.024233 3 1 0 -1.107405 -2.565618 -0.923074 4 1 0 0.354092 -2.049048 -0.028111 5 1 0 -1.093337 -2.596733 0.861794 6 6 0 -2.774241 -0.676933 0.023599 7 1 0 -3.144016 0.347878 0.043627 8 1 0 -3.124969 -1.187876 -0.873637 9 1 0 -3.103073 -1.213875 0.913031 10 6 0 -0.753538 0.037441 1.261109 11 1 0 0.336818 0.035953 1.246453 12 1 0 -1.129702 1.059995 1.277174 13 1 0 -1.117131 -0.511766 2.129266 14 6 0 -0.753936 0.068102 -1.230694 15 1 0 0.338888 0.031452 -1.216612 16 1 0 -1.112480 -0.481603 -2.105389 17 6 0 -1.215299 1.452433 -1.276422 18 7 0 -1.592959 2.548702 -1.292581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511600 0.000000 3 H 2.133260 1.090377 0.000000 4 H 2.133300 1.090384 1.789910 0.000000 5 H 2.124890 1.089702 1.785195 1.785200 0.000000 6 C 1.513914 2.470711 2.691034 3.416408 2.685822 7 H 2.134254 3.414909 3.683850 4.241127 3.680410 8 H 2.132593 2.685370 2.443600 3.682444 3.020617 9 H 2.124822 2.686768 3.030046 3.679029 2.440074 10 C 1.513899 2.470747 3.416401 2.691165 2.685850 11 H 2.132588 2.685433 3.682499 2.443776 3.020652 12 H 2.134213 3.414916 4.241068 3.683960 3.680424 13 H 2.124803 2.686807 3.679019 3.030183 2.440110 14 C 1.526363 2.457311 2.675080 2.675118 3.405150 15 H 2.131827 2.646538 2.987089 2.396090 3.643953 16 H 2.131826 2.646531 2.396041 2.987106 3.643942 17 C 2.471977 3.771389 4.035001 4.035051 4.580675 18 N 3.476268 4.868189 5.150589 5.150650 5.600576 6 7 8 9 10 6 C 0.000000 7 H 1.089666 0.000000 8 H 1.090461 1.788932 0.000000 9 H 1.089737 1.787907 1.786991 0.000000 10 C 2.474874 2.700559 3.417927 2.684635 0.000000 11 H 3.417933 3.695983 4.239871 3.675063 1.090456 12 H 2.700533 2.467024 3.695944 3.032701 1.089667 13 H 2.684609 3.032679 3.675046 2.432314 1.089736 14 C 2.491979 2.722986 2.706800 3.428916 2.491992 15 H 3.425128 3.717385 3.688184 4.234774 2.707865 16 H 2.707802 3.071392 2.462955 3.689111 3.425136 17 C 2.941862 2.585057 3.283338 3.932759 2.941851 18 N 3.678652 3.005804 4.060121 4.615426 3.678640 11 12 13 14 15 11 H 0.000000 12 H 1.788935 0.000000 13 H 1.786987 1.787918 0.000000 14 C 2.706850 2.722949 3.428919 0.000000 15 H 2.463070 3.071421 3.689170 1.093529 0.000000 16 H 3.688248 3.717331 4.234765 1.093536 1.777532 17 C 3.283349 2.584993 3.932738 1.459904 2.106718 18 N 4.060128 3.005744 4.615400 2.619383 3.174012 16 17 18 16 H 0.000000 17 C 2.106716 0.000000 18 N 3.173998 1.159609 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.666896 -0.018465 -0.000019 2 6 0 -1.974866 0.739261 -0.000175 3 1 0 -2.026978 1.360132 0.894657 4 1 0 -2.027022 1.359788 -0.895252 5 1 0 -2.791477 0.017738 -0.000014 6 6 0 -0.586009 -0.886561 1.237642 7 1 0 0.362370 -1.423157 1.233875 8 1 0 -0.656472 -0.249676 2.119978 9 1 0 -1.417604 -1.590501 1.216538 10 6 0 -0.585979 -0.887169 -1.237232 11 1 0 -0.656443 -0.250743 -2.119893 12 1 0 0.362422 -1.423725 -1.233150 13 1 0 -1.417558 -1.591115 -1.215776 14 6 0 0.468381 1.001794 -0.000233 15 1 0 0.353961 1.628357 -0.889128 16 1 0 0.353952 1.628732 0.888404 17 6 0 1.776820 0.354256 -0.000084 18 7 0 2.805576 -0.180865 0.000055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4767073 1.7563923 1.7396802 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9057568941 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 on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.393763829 A.U. after 15 cycles NFock= 15 Conv=0.53D-09 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 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=85047389. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.27D+01 3.81D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 2.25D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 3.05D-01 7.32D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 4.93D-04 2.86D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.13D-07 1.45D-04. 21 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 6.05D-10 5.11D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 4.82D-13 1.63D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 2.66D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 295 with 57 vectors. Isotropic polarizability for W= 0.000000 59.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21470 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71782 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02023 -0.01672 0.00412 0.01292 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28844 0.29389 0.34991 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41895 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57854 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63651 0.64206 0.66896 Alpha virt. eigenvalues -- 0.68195 0.68248 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80148 Alpha virt. eigenvalues -- 0.81858 0.82387 0.99768 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25283 1.26096 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30691 1.34490 1.37104 1.45170 1.52359 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60936 1.61380 1.63368 Alpha virt. eigenvalues -- 1.65756 1.66702 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86805 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90877 1.92030 1.94658 1.97167 2.07532 Alpha virt. eigenvalues -- 2.10269 2.11242 2.16831 2.20412 2.21350 Alpha virt. eigenvalues -- 2.31450 2.38769 2.40795 2.43291 2.43652 Alpha virt. eigenvalues -- 2.45537 2.46556 2.47903 2.49435 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71157 Alpha virt. eigenvalues -- 2.71235 2.73174 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90479 3.97322 4.09730 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853233 0.234963 -0.028730 -0.028728 -0.028047 0.229819 2 C 0.234963 4.926305 0.389360 0.389359 0.391931 -0.043515 3 H -0.028730 0.389360 0.495955 -0.023094 -0.022245 -0.002932 4 H -0.028728 0.389359 -0.023094 0.495949 -0.022245 0.003738 5 H -0.028047 0.391931 -0.022245 -0.022245 0.488277 -0.003012 6 C 0.229819 -0.043515 -0.002932 0.003738 -0.003012 4.953260 7 H -0.027983 0.003515 0.000025 -0.000174 -0.000007 0.387881 8 H -0.029744 -0.002728 0.003107 0.000011 -0.000379 0.388588 9 H -0.028145 -0.002942 -0.000404 0.000032 0.002967 0.389953 10 C 0.229816 -0.043511 0.003738 -0.002931 -0.003011 -0.044241 11 H -0.029744 -0.002727 0.000011 0.003106 -0.000379 0.003663 12 H -0.027986 0.003516 -0.000174 0.000025 -0.000007 -0.002683 13 H -0.028145 -0.002942 0.000032 -0.000404 0.002967 -0.003286 14 C 0.221245 -0.045873 -0.003098 -0.003097 0.003616 -0.042352 15 H -0.031021 -0.002246 -0.000470 0.003454 -0.000018 0.003579 16 H -0.031022 -0.002246 0.003454 -0.000470 -0.000018 -0.002918 17 C -0.037544 0.004181 0.000126 0.000126 -0.000216 -0.005727 18 N -0.001096 -0.000043 0.000001 0.000001 0.000000 -0.001584 7 8 9 10 11 12 1 N -0.027983 -0.029744 -0.028145 0.229816 -0.029744 -0.027986 2 C 0.003515 -0.002728 -0.002942 -0.043511 -0.002727 0.003516 3 H 0.000025 0.003107 -0.000404 0.003738 0.000011 -0.000174 4 H -0.000174 0.000011 0.000032 -0.002931 0.003106 0.000025 5 H -0.000007 -0.000379 0.002967 -0.003011 -0.000379 -0.000007 6 C 0.387881 0.388588 0.389953 -0.044241 0.003663 -0.002683 7 H 0.469172 -0.021643 -0.020525 -0.002682 0.000029 0.002660 8 H -0.021643 0.497752 -0.022774 0.003663 -0.000188 0.000029 9 H -0.020525 -0.022774 0.490772 -0.003285 0.000030 -0.000363 10 C -0.002682 0.003663 -0.003285 4.953246 0.388590 0.387881 11 H 0.000029 -0.000188 0.000030 0.388590 0.497748 -0.021643 12 H 0.002660 0.000029 -0.000363 0.387881 -0.021643 0.469175 13 H -0.000363 0.000030 0.003274 0.389953 -0.022774 -0.020524 14 C -0.006126 -0.001305 0.003877 -0.042352 -0.001304 -0.006127 15 H 0.000103 0.000016 -0.000144 -0.002918 0.003119 -0.000257 16 H -0.000257 0.003120 -0.000047 0.003578 0.000016 0.000103 17 C 0.009686 -0.001204 0.000176 -0.005727 -0.001203 0.009688 18 N 0.002227 -0.000019 0.000025 -0.001584 -0.000019 0.002227 13 14 15 16 17 18 1 N -0.028145 0.221245 -0.031021 -0.031022 -0.037544 -0.001096 2 C -0.002942 -0.045873 -0.002246 -0.002246 0.004181 -0.000043 3 H 0.000032 -0.003098 -0.000470 0.003454 0.000126 0.000001 4 H -0.000404 -0.003097 0.003454 -0.000470 0.000126 0.000001 5 H 0.002967 0.003616 -0.000018 -0.000018 -0.000216 0.000000 6 C -0.003286 -0.042352 0.003579 -0.002918 -0.005727 -0.001584 7 H -0.000363 -0.006126 0.000103 -0.000257 0.009686 0.002227 8 H 0.000030 -0.001305 0.000016 0.003120 -0.001204 -0.000019 9 H 0.003274 0.003877 -0.000144 -0.000047 0.000176 0.000025 10 C 0.389953 -0.042352 -0.002918 0.003578 -0.005727 -0.001584 11 H -0.022774 -0.001304 0.003119 0.000016 -0.001203 -0.000019 12 H -0.020524 -0.006127 -0.000257 0.000103 0.009688 0.002227 13 H 0.490773 0.003877 -0.000047 -0.000144 0.000176 0.000025 14 C 0.003877 5.056404 0.386243 0.386244 0.258835 -0.080159 15 H -0.000047 0.386243 0.471655 -0.020932 -0.029258 -0.000374 16 H -0.000144 0.386244 -0.020932 0.471657 -0.029259 -0.000374 17 C 0.000176 0.258835 -0.029258 -0.029259 4.680693 0.792318 18 N 0.000025 -0.080159 -0.000374 -0.000374 0.792318 6.682902 Mulliken charges: 1 1 N -0.411141 2 C -0.194357 3 H 0.185337 4 H 0.185341 5 H 0.189826 6 C -0.208230 7 H 0.204463 8 H 0.183667 9 H 0.187523 10 C -0.208223 11 H 0.183670 12 H 0.204460 13 H 0.187522 14 C -0.088548 15 H 0.219516 16 H 0.219515 17 C 0.354133 18 N -0.394474 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411141 2 C 0.366147 6 C 0.367424 10 C 0.367429 14 C 0.350482 17 C 0.354133 18 N -0.394474 APT charges: 1 1 N -0.362119 2 C 0.196365 3 H 0.054116 4 H 0.054119 5 H 0.057169 6 C 0.163487 7 H 0.072381 8 H 0.053177 9 H 0.059284 10 C 0.163484 11 H 0.053180 12 H 0.072382 13 H 0.059285 14 C 0.364629 15 H 0.057253 16 H 0.057252 17 C -0.058238 18 N -0.117206 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362119 2 C 0.361769 6 C 0.348329 10 C 0.348331 14 C 0.479133 17 C -0.058238 18 N -0.117206 Electronic spatial extent (au): = 802.2067 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6750 Y= 1.0109 Z= -0.0002 Tot= 5.7643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9024 YY= -33.6707 ZZ= -34.6165 XY= 1.8542 XZ= -0.0005 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7259 ZZ= 1.7800 XY= 1.8542 XZ= -0.0005 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0478 YYY= 1.2373 ZZZ= 0.0007 XYY= -5.5358 XXY= 5.1578 XXZ= -0.0014 XZZ= -5.7469 YZZ= -0.9984 YYZ= -0.0008 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2378 YYYY= -189.5850 ZZZZ= -178.0691 XXXY= 9.8137 XXXZ= -0.0024 YYYX= 3.1035 YYYZ= 0.0036 ZZZX= 0.0000 ZZZY= -0.0030 XXYY= -126.8883 XXZZ= -134.7317 YYZZ= -55.9429 XXYZ= -0.0024 YYXZ= -0.0003 ZZXY= 0.0601 N-N= 3.159057568941D+02 E-N=-1.330070464079D+03 KE= 3.033943230419D+02 Exact polarizability: 70.476 -4.180 54.501 0.001 -0.001 52.336 Approx polarizability: 102.546 -12.616 79.840 0.004 -0.002 72.360 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 --- -2.5147 0.0007 0.0008 0.0013 7.1579 9.6840 Low frequencies --- 91.7901 154.0297 210.9263 Diagonal vibrational polarizability: 6.5996828 7.1874874 21.2174647 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 -- 91.7848 154.0296 210.9259 Red. masses -- 3.0515 5.3775 1.0735 Frc consts -- 0.0151 0.0752 0.0281 IR Inten -- 6.1558 8.5324 0.3905 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.05 0.06 0.06 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.12 -0.05 -0.13 0.00 0.00 0.00 0.03 3 1 0.06 -0.09 0.19 -0.15 -0.14 0.00 0.17 0.26 -0.15 4 1 -0.06 0.09 0.19 -0.15 -0.14 0.00 -0.17 -0.26 -0.14 5 1 0.00 0.00 0.10 0.06 -0.26 0.00 0.00 0.00 0.40 6 6 0.15 -0.01 -0.07 0.19 0.08 0.01 0.02 -0.01 -0.01 7 1 0.10 -0.10 -0.24 0.26 0.21 0.01 0.16 0.23 0.12 8 1 0.37 -0.01 -0.05 0.10 0.08 0.00 -0.28 -0.05 -0.01 9 1 0.08 0.07 0.08 0.29 -0.04 0.01 0.21 -0.22 -0.17 10 6 -0.15 0.01 -0.07 0.19 0.08 -0.01 -0.02 0.01 -0.01 11 1 -0.37 0.01 -0.05 0.10 0.08 0.00 0.28 0.05 -0.01 12 1 -0.10 0.10 -0.24 0.26 0.21 -0.01 -0.16 -0.23 0.12 13 1 -0.08 -0.07 0.08 0.29 -0.04 -0.01 -0.21 0.22 -0.17 14 6 0.00 0.00 -0.19 -0.04 0.17 0.00 0.00 0.00 -0.02 15 1 0.04 -0.16 -0.31 -0.07 0.16 0.00 -0.02 0.01 0.00 16 1 -0.04 0.16 -0.31 -0.07 0.16 0.00 0.02 -0.01 0.00 17 6 0.00 0.00 0.02 -0.08 0.10 0.00 0.00 0.00 -0.03 18 7 0.00 0.00 0.26 -0.30 -0.33 0.00 0.00 0.00 0.04 4 5 6 A A A Frequencies -- 284.0150 285.2850 327.7340 Red. masses -- 1.0428 1.0464 2.9795 Frc consts -- 0.0496 0.0502 0.1886 IR Inten -- 0.0882 0.0613 0.7255 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.01 -0.01 0.00 0.03 -0.04 0.00 2 6 0.00 0.00 -0.02 0.01 -0.01 0.00 0.16 0.17 0.00 3 1 0.18 0.35 -0.25 0.01 -0.01 0.00 0.30 0.18 0.00 4 1 -0.18 -0.35 -0.25 0.01 -0.01 0.00 0.30 0.18 0.00 5 1 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.35 0.00 6 6 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 -0.16 -0.08 7 1 -0.11 -0.19 -0.14 -0.15 -0.31 -0.22 0.02 -0.12 -0.10 8 1 0.24 0.01 0.00 0.43 0.02 0.00 -0.09 -0.29 0.01 9 1 -0.15 0.15 0.11 -0.21 0.25 0.20 0.03 -0.19 -0.24 10 6 0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 -0.16 0.08 11 1 -0.25 -0.01 0.00 0.43 0.02 0.00 -0.09 -0.29 -0.01 12 1 0.11 0.20 -0.14 -0.15 -0.31 0.22 0.02 -0.12 0.10 13 1 0.15 -0.16 0.11 -0.21 0.25 -0.20 0.03 -0.19 0.24 14 6 0.00 0.00 0.04 -0.02 0.01 0.00 -0.05 0.06 0.00 15 1 0.01 0.04 0.06 -0.03 0.01 0.00 -0.13 0.04 0.00 16 1 -0.01 -0.04 0.06 -0.03 0.01 0.00 -0.13 0.04 0.00 17 6 0.00 0.00 0.03 -0.01 0.03 0.00 -0.02 0.18 0.00 18 7 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.13 -0.01 0.00 7 8 9 A A A Frequencies -- 352.1500 378.2277 416.7299 Red. masses -- 2.8552 2.6797 3.5580 Frc consts -- 0.2086 0.2259 0.3641 IR Inten -- 0.0356 0.0474 0.3637 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.03 0.00 0.00 0.01 -0.08 -0.02 0.00 2 6 0.00 0.00 0.16 0.00 0.00 -0.08 0.01 0.16 0.00 3 1 0.13 -0.02 0.18 -0.10 -0.01 -0.07 0.15 0.18 0.00 4 1 -0.13 0.02 0.18 0.10 0.01 -0.07 0.15 0.18 0.00 5 1 0.00 0.00 0.26 0.00 0.00 -0.18 -0.13 0.33 0.00 6 6 -0.19 -0.04 0.02 0.05 0.00 0.02 0.16 0.01 0.01 7 1 -0.28 -0.19 0.10 0.04 -0.01 -0.05 0.24 0.16 -0.13 8 1 -0.20 -0.06 0.03 0.13 0.01 0.02 0.22 0.03 0.00 9 1 -0.31 0.09 -0.10 0.04 0.02 0.09 0.27 -0.11 0.16 10 6 0.19 0.04 0.02 -0.05 0.00 0.02 0.16 0.01 -0.01 11 1 0.20 0.06 0.03 -0.13 -0.01 0.02 0.22 0.03 0.00 12 1 0.28 0.19 0.10 -0.04 0.01 -0.05 0.24 0.16 0.13 13 1 0.31 -0.09 -0.10 -0.04 -0.02 0.09 0.27 -0.11 -0.16 14 6 0.00 0.00 -0.13 0.00 0.00 0.10 -0.12 -0.11 0.00 15 1 -0.12 -0.09 -0.18 -0.22 0.38 0.41 -0.03 -0.10 0.00 16 1 0.12 0.09 -0.18 0.22 -0.38 0.41 -0.03 -0.10 0.00 17 6 0.00 0.00 -0.20 0.00 0.00 -0.31 -0.21 -0.24 0.00 18 7 0.00 0.00 0.07 0.00 0.00 0.16 -0.04 0.11 0.00 10 11 12 A A A Frequencies -- 435.4541 442.9717 570.7287 Red. masses -- 2.6563 2.2901 4.0955 Frc consts -- 0.2968 0.2648 0.7860 IR Inten -- 0.9265 0.0322 1.7443 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 -0.15 0.00 0.00 0.00 0.15 0.19 0.09 0.00 2 6 0.17 -0.02 0.00 0.00 0.00 -0.14 0.22 -0.15 0.00 3 1 0.25 0.00 -0.01 -0.20 0.14 -0.26 0.10 -0.16 0.00 4 1 0.26 -0.01 0.01 0.20 -0.14 -0.26 0.10 -0.16 0.00 5 1 0.06 0.11 0.00 0.00 0.00 -0.24 0.32 -0.26 0.00 6 6 -0.03 0.05 0.18 0.03 -0.15 0.09 -0.05 0.03 -0.07 7 1 -0.04 0.03 0.38 0.04 -0.14 -0.04 -0.14 -0.13 0.09 8 1 -0.08 0.28 0.01 0.05 -0.28 0.18 -0.17 -0.05 -0.02 9 1 -0.06 0.08 0.30 0.03 -0.16 -0.01 -0.15 0.16 -0.31 10 6 -0.03 0.05 -0.18 -0.03 0.15 0.09 -0.05 0.03 0.07 11 1 -0.08 0.29 -0.01 -0.05 0.28 0.18 -0.17 -0.05 0.02 12 1 -0.04 0.03 -0.38 -0.04 0.14 -0.04 -0.14 -0.13 -0.09 13 1 -0.06 0.08 -0.30 -0.03 0.16 -0.01 -0.15 0.16 0.31 14 6 -0.06 -0.06 0.00 0.00 0.00 -0.08 0.02 0.11 0.00 15 1 -0.14 -0.07 0.00 -0.05 -0.25 -0.25 0.11 0.11 -0.02 16 1 -0.14 -0.07 -0.01 0.05 0.25 -0.25 0.11 0.11 0.02 17 6 -0.02 0.08 0.00 0.00 0.00 -0.03 -0.24 -0.22 0.00 18 7 -0.07 0.01 0.00 0.00 0.00 0.00 -0.09 0.12 0.00 13 14 15 A A A Frequencies -- 745.7504 895.4062 911.6818 Red. masses -- 4.2055 3.2328 2.6634 Frc consts -- 1.3780 1.5271 1.3043 IR Inten -- 0.2541 28.0322 19.5102 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.05 0.00 0.23 0.11 0.00 0.00 0.00 0.21 2 6 -0.13 0.08 0.00 -0.14 0.13 0.00 0.00 0.00 0.05 3 1 -0.13 0.09 0.00 -0.32 0.07 0.03 -0.23 0.15 -0.07 4 1 -0.13 0.09 0.00 -0.32 0.07 -0.03 0.23 -0.15 -0.07 5 1 -0.13 0.08 0.00 0.17 -0.22 0.00 0.00 0.00 -0.08 6 6 0.01 -0.16 0.23 0.05 -0.01 0.05 -0.01 0.13 -0.14 7 1 0.00 -0.19 0.23 -0.05 -0.20 0.21 -0.02 0.11 -0.21 8 1 -0.02 -0.18 0.25 -0.09 -0.10 0.10 0.03 -0.07 0.01 9 1 -0.03 -0.11 0.12 -0.08 0.16 -0.27 0.03 0.07 -0.16 10 6 0.01 -0.16 -0.23 0.05 -0.01 -0.05 0.01 -0.13 -0.14 11 1 -0.02 -0.18 -0.25 -0.09 -0.10 -0.10 -0.03 0.07 0.01 12 1 0.00 -0.19 -0.23 -0.05 -0.20 -0.21 0.02 -0.11 -0.21 13 1 -0.03 -0.11 -0.12 -0.08 0.16 0.27 -0.03 -0.07 -0.16 14 6 0.14 0.27 0.00 -0.06 -0.25 0.00 0.00 0.00 0.14 15 1 0.22 0.25 -0.03 0.00 -0.19 0.04 -0.09 -0.46 -0.17 16 1 0.22 0.25 0.03 0.00 -0.19 -0.04 0.09 0.46 -0.17 17 6 -0.06 -0.10 0.00 -0.02 0.07 0.00 0.00 0.00 -0.07 18 7 0.00 0.03 0.00 -0.07 0.02 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 963.1920 990.3050 1008.2286 Red. masses -- 2.8955 2.9494 1.5834 Frc consts -- 1.5827 1.7042 0.9483 IR Inten -- 14.4404 20.3264 2.1663 Atom AN X Y Z X Y Z X Y Z 1 7 -0.10 0.22 0.00 -0.10 0.04 0.00 0.00 0.00 -0.09 2 6 0.18 -0.04 0.00 0.06 -0.02 0.00 0.00 0.00 -0.04 3 1 -0.11 -0.07 0.00 -0.09 -0.05 0.01 0.19 -0.13 0.06 4 1 -0.11 -0.07 0.00 -0.09 -0.05 -0.01 -0.19 0.13 0.06 5 1 0.38 -0.26 0.00 0.18 -0.15 0.00 0.00 0.00 0.11 6 6 -0.03 -0.02 0.12 -0.04 -0.01 0.02 -0.02 -0.06 0.02 7 1 0.03 0.10 -0.28 0.05 0.15 -0.21 0.06 0.09 0.05 8 1 0.09 -0.26 0.30 0.10 -0.05 0.06 0.06 0.18 -0.15 9 1 0.06 -0.12 -0.02 0.09 -0.16 0.16 0.03 -0.12 0.28 10 6 -0.03 -0.02 -0.12 -0.04 -0.01 -0.02 0.02 0.06 0.02 11 1 0.09 -0.26 -0.30 0.10 -0.05 -0.06 -0.06 -0.18 -0.15 12 1 0.03 0.10 0.28 0.05 0.15 0.21 -0.06 -0.09 0.05 13 1 0.06 -0.12 0.02 0.09 -0.16 -0.16 -0.03 0.12 0.28 14 6 -0.17 -0.04 0.00 0.28 -0.16 0.00 0.00 0.00 0.16 15 1 -0.16 0.01 0.03 0.46 -0.12 0.00 0.12 -0.45 -0.17 16 1 -0.16 0.01 -0.03 0.46 -0.12 0.00 -0.12 0.45 -0.17 17 6 0.06 0.00 0.00 -0.07 0.10 0.00 0.00 0.00 -0.08 18 7 0.07 -0.04 0.00 -0.16 0.08 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 1077.7277 1139.6118 1139.7499 Red. masses -- 1.1928 1.3165 1.3266 Frc consts -- 0.8163 1.0074 1.0154 IR Inten -- 0.0081 0.1505 1.0235 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.04 0.00 2 6 0.00 0.00 0.08 0.00 0.00 0.02 0.04 0.11 0.00 3 1 -0.30 0.23 -0.10 -0.08 0.05 -0.02 -0.35 -0.03 0.08 4 1 0.30 -0.23 -0.10 0.07 -0.05 -0.02 -0.36 -0.03 -0.08 5 1 0.00 0.00 -0.18 0.01 0.00 -0.04 0.45 -0.35 0.00 6 6 0.04 -0.05 -0.04 -0.08 -0.03 -0.03 -0.03 -0.04 -0.04 7 1 0.00 -0.12 0.36 0.08 0.27 -0.16 0.05 0.11 0.04 8 1 -0.11 0.26 -0.27 0.17 0.14 -0.13 0.07 0.17 -0.19 9 1 -0.10 0.11 0.09 0.09 -0.25 0.39 0.03 -0.12 0.26 10 6 -0.04 0.05 -0.04 0.08 0.03 -0.03 -0.03 -0.04 0.04 11 1 0.11 -0.26 -0.27 -0.16 -0.13 -0.13 0.07 0.18 0.19 12 1 0.00 0.12 0.36 -0.08 -0.26 -0.16 0.05 0.11 -0.04 13 1 0.10 -0.11 0.09 -0.09 0.25 0.38 0.03 -0.13 -0.27 14 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 15 1 0.00 -0.01 0.00 -0.28 0.11 0.05 -0.13 0.01 -0.01 16 1 0.00 0.01 0.00 0.28 -0.11 0.05 -0.13 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.02 0.00 18 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1221.9468 1259.4140 1295.7394 Red. masses -- 1.2963 1.8140 1.9424 Frc consts -- 1.1404 1.6952 1.9214 IR Inten -- 0.0167 1.1204 0.3123 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.08 -0.11 0.14 0.00 0.17 0.12 0.00 2 6 0.00 0.00 0.10 0.04 -0.04 0.00 -0.07 -0.07 0.00 3 1 -0.28 0.24 -0.08 0.02 0.01 -0.03 0.26 0.09 -0.09 4 1 0.28 -0.24 -0.08 0.02 0.01 0.03 0.26 0.09 0.09 5 1 0.00 0.00 -0.19 -0.02 0.04 0.00 -0.28 0.17 0.00 6 6 -0.05 0.01 0.04 0.06 -0.09 -0.03 -0.09 -0.05 -0.01 7 1 0.01 0.11 -0.20 0.06 -0.09 0.35 0.10 0.28 -0.08 8 1 0.09 -0.08 0.11 -0.16 0.27 -0.32 0.24 0.13 -0.12 9 1 0.06 -0.12 0.02 -0.17 0.17 0.13 0.05 -0.23 0.29 10 6 0.05 -0.01 0.04 0.06 -0.09 0.03 -0.09 -0.05 0.01 11 1 -0.09 0.08 0.11 -0.16 0.27 0.32 0.24 0.13 0.12 12 1 -0.01 -0.11 -0.20 0.06 -0.09 -0.35 0.10 0.28 0.08 13 1 -0.06 0.12 0.02 -0.17 0.17 -0.13 0.05 -0.23 -0.28 14 6 0.00 0.00 0.01 -0.05 -0.04 0.00 -0.04 -0.03 0.00 15 1 0.48 0.06 -0.02 0.23 0.06 0.02 0.03 0.04 0.04 16 1 -0.48 -0.06 -0.02 0.23 0.06 -0.02 0.03 0.04 -0.04 17 6 0.00 0.00 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.9516 1394.9915 1453.8592 Red. masses -- 1.4947 1.3785 1.1412 Frc consts -- 1.5648 1.5805 1.4211 IR Inten -- 3.3834 7.8147 8.3839 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.16 -0.02 0.08 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 -0.07 0.02 -0.04 0.00 0.00 0.00 0.01 3 1 0.10 -0.17 0.06 -0.06 0.08 -0.08 0.00 0.02 -0.01 4 1 -0.10 0.17 0.06 -0.06 0.08 0.08 0.00 -0.02 -0.01 5 1 0.00 0.00 0.23 -0.15 0.14 0.00 0.00 0.00 -0.04 6 6 -0.01 -0.01 -0.06 0.01 -0.01 -0.01 0.00 0.05 -0.06 7 1 0.03 0.05 0.14 0.01 -0.01 0.08 -0.13 -0.20 0.33 8 1 0.01 0.04 -0.09 -0.04 -0.01 -0.01 0.02 -0.33 0.23 9 1 -0.03 0.01 0.16 -0.03 0.04 0.07 0.15 -0.16 0.33 10 6 0.01 0.01 -0.06 0.01 -0.01 0.01 0.00 -0.05 -0.05 11 1 -0.01 -0.04 -0.09 -0.04 -0.01 0.01 -0.02 0.33 0.23 12 1 -0.03 -0.05 0.14 0.02 -0.01 -0.08 0.13 0.20 0.33 13 1 0.03 -0.01 0.16 -0.03 0.04 -0.07 -0.15 0.16 0.33 14 6 0.00 0.00 -0.04 0.15 -0.01 0.00 0.00 0.00 0.00 15 1 0.56 0.20 0.02 -0.63 -0.18 -0.01 -0.03 -0.02 0.00 16 1 -0.56 -0.20 0.02 -0.63 -0.18 0.01 0.03 0.02 0.00 17 6 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.6861 1475.4777 1484.5815 Red. masses -- 1.1439 1.0918 1.0426 Frc consts -- 1.4261 1.4004 1.3539 IR Inten -- 8.3446 2.7494 0.2274 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 0.04 0.00 -0.01 0.03 0.00 0.00 0.00 -0.03 3 1 0.42 -0.12 0.12 0.07 -0.21 0.16 -0.24 -0.10 0.03 4 1 0.42 -0.12 -0.12 0.07 -0.21 -0.16 0.24 0.10 0.03 5 1 0.28 -0.35 0.00 -0.01 0.02 0.00 0.00 0.00 0.38 6 6 0.00 0.02 -0.04 -0.01 0.00 0.01 -0.02 0.02 0.02 7 1 -0.06 -0.11 0.23 0.00 0.01 0.03 -0.12 -0.18 0.13 8 1 -0.02 -0.20 0.12 0.11 0.08 -0.05 0.28 0.18 -0.09 9 1 0.06 -0.06 0.23 0.01 -0.02 -0.15 0.21 -0.25 -0.26 10 6 0.00 0.02 0.04 -0.01 0.00 -0.01 0.02 -0.02 0.02 11 1 -0.02 -0.20 -0.13 0.11 0.08 0.05 -0.28 -0.18 -0.09 12 1 -0.07 -0.11 -0.23 0.00 0.01 -0.03 0.12 0.18 0.13 13 1 0.06 -0.06 -0.23 0.01 -0.02 0.15 -0.21 0.25 -0.26 14 6 0.01 0.00 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 15 1 -0.05 -0.05 -0.03 -0.15 0.46 0.38 -0.01 0.00 0.00 16 1 -0.05 -0.05 0.03 -0.15 0.46 -0.38 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1495.1895 1495.8996 1502.5449 Red. masses -- 1.0604 1.0398 1.1344 Frc consts -- 1.3967 1.3709 1.5090 IR Inten -- 3.4172 0.3081 2.5552 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.05 0.04 0.00 3 1 0.17 0.35 -0.24 0.13 0.05 -0.02 0.23 -0.20 0.18 4 1 0.17 0.35 0.24 -0.13 -0.05 -0.02 0.23 -0.20 -0.17 5 1 0.26 -0.33 0.00 0.00 0.00 -0.20 0.11 -0.15 0.00 6 6 0.01 0.00 0.03 -0.03 -0.02 -0.01 0.00 -0.04 0.04 7 1 -0.06 -0.12 -0.26 0.15 0.27 0.34 0.17 0.26 -0.22 8 1 -0.19 0.17 -0.12 0.41 -0.09 0.09 -0.03 0.14 -0.09 9 1 0.04 -0.04 -0.03 -0.11 0.11 -0.21 -0.21 0.22 -0.19 10 6 0.01 0.00 -0.03 0.03 0.02 -0.01 0.00 -0.04 -0.04 11 1 -0.19 0.17 0.12 -0.41 0.09 0.08 -0.03 0.14 0.09 12 1 -0.06 -0.12 0.26 -0.15 -0.27 0.33 0.17 0.26 0.22 13 1 0.04 -0.04 0.03 0.11 -0.11 -0.21 -0.21 0.22 0.19 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 15 1 -0.05 0.12 0.09 -0.02 -0.01 0.00 -0.06 -0.18 -0.13 16 1 -0.05 0.12 -0.09 0.02 0.01 0.00 -0.06 -0.18 0.13 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 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 -- 1518.9996 1520.3430 1532.5391 Red. masses -- 1.0526 1.0569 1.0569 Frc consts -- 1.4310 1.4393 1.4625 IR Inten -- 34.4720 46.6849 60.7393 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 -0.03 0.03 0.00 -0.03 -0.04 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.00 3 1 -0.39 -0.12 0.04 0.06 -0.02 0.02 0.01 0.28 -0.20 4 1 0.39 0.12 0.04 0.06 -0.02 -0.02 0.01 0.28 0.20 5 1 0.00 0.00 0.55 0.04 -0.05 0.00 0.15 -0.18 0.00 6 6 0.00 -0.02 -0.01 -0.02 0.00 0.02 -0.01 -0.01 -0.02 7 1 0.12 0.20 0.02 -0.11 -0.18 0.15 0.14 0.25 0.27 8 1 -0.04 -0.17 0.11 0.31 0.24 -0.13 0.30 -0.13 0.11 9 1 -0.17 0.19 0.10 0.20 -0.24 -0.33 -0.14 0.15 -0.16 10 6 0.00 0.02 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 0.02 11 1 0.04 0.17 0.11 0.31 0.24 0.13 0.30 -0.13 -0.11 12 1 -0.12 -0.20 0.02 -0.11 -0.18 -0.15 0.14 0.25 -0.27 13 1 0.17 -0.19 0.10 0.20 -0.24 0.33 -0.14 0.15 0.16 14 6 0.00 0.00 0.01 0.00 0.02 0.00 0.01 0.00 0.00 15 1 -0.06 -0.02 0.00 -0.01 -0.18 -0.13 0.00 0.06 0.04 16 1 0.06 0.02 0.00 -0.01 -0.18 0.13 0.00 0.06 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 2384.6070 3086.9263 3089.1560 Red. masses -- 12.6093 1.0423 1.0426 Frc consts -- 42.2448 5.8519 5.8620 IR Inten -- 7.6472 0.7165 0.0911 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.02 0.00 -0.02 0.01 0.00 3 1 0.00 0.00 0.00 -0.01 0.25 0.37 0.01 -0.15 -0.23 4 1 0.00 0.00 0.00 -0.01 0.25 -0.37 0.01 -0.15 0.23 5 1 0.00 0.00 0.00 -0.30 -0.28 0.00 0.20 0.18 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 7 1 0.00 0.00 0.00 -0.04 0.02 0.00 0.20 -0.11 0.00 8 1 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.02 0.16 0.21 9 1 0.00 0.00 0.00 0.04 0.04 0.00 -0.18 -0.15 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 11 1 0.00 0.00 0.00 0.00 -0.03 0.05 -0.02 0.15 -0.20 12 1 0.00 0.00 0.00 -0.04 0.02 0.00 0.19 -0.11 0.00 13 1 0.00 0.00 0.00 0.04 0.04 0.00 -0.17 -0.15 0.01 14 6 -0.09 0.05 0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 15 1 -0.04 0.04 0.01 0.05 -0.25 0.37 0.05 -0.26 0.38 16 1 -0.04 0.04 -0.01 0.05 -0.25 -0.37 0.05 -0.26 -0.38 17 6 0.71 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.52 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.7063 3096.2273 3144.3198 Red. masses -- 1.0302 1.0359 1.1090 Frc consts -- 5.7942 5.8513 6.4600 IR Inten -- 0.4445 0.3141 2.1404 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 0.01 -0.15 -0.23 0.00 0.02 0.02 4 1 0.00 0.01 -0.01 0.01 -0.15 0.23 0.00 -0.02 0.02 5 1 0.00 0.00 0.00 0.18 0.17 0.00 0.00 0.00 0.00 6 6 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 7 1 0.34 -0.19 -0.01 -0.28 0.16 0.00 -0.01 0.01 0.00 8 1 -0.03 0.25 0.34 0.02 -0.21 -0.28 0.00 0.01 0.01 9 1 -0.31 -0.26 -0.01 0.24 0.20 0.01 0.01 0.01 0.00 10 6 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 11 1 0.03 -0.26 0.34 0.02 -0.21 0.28 0.00 -0.01 0.01 12 1 -0.34 0.19 -0.01 -0.28 0.16 0.00 0.01 -0.01 0.00 13 1 0.31 0.26 -0.01 0.24 0.20 -0.01 -0.01 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.10 15 1 0.00 0.01 -0.01 0.03 -0.15 0.21 -0.08 0.40 -0.57 16 1 0.00 0.00 0.00 0.03 -0.15 -0.22 0.08 -0.40 -0.57 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 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 -- 3188.8687 3191.8120 3192.3687 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6464 6.6618 6.6601 IR Inten -- 0.0070 0.0753 0.1566 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.08 -0.03 -0.05 0.00 0.00 0.00 -0.05 3 1 -0.02 0.34 0.49 -0.01 0.13 0.20 -0.01 0.21 0.31 4 1 0.02 -0.34 0.49 -0.01 0.14 -0.22 0.01 -0.21 0.29 5 1 0.00 0.00 -0.01 0.41 0.37 0.00 0.01 0.01 -0.01 6 6 0.00 0.03 0.02 0.01 0.04 0.03 -0.01 -0.05 -0.03 7 1 0.10 -0.05 0.00 0.10 -0.05 0.00 -0.11 0.05 0.00 8 1 0.02 -0.17 -0.23 0.03 -0.24 -0.33 -0.03 0.27 0.36 9 1 -0.16 -0.13 0.00 -0.26 -0.21 -0.01 0.27 0.22 0.01 10 6 0.00 -0.03 0.02 0.01 0.04 -0.03 0.01 0.05 -0.03 11 1 -0.02 0.17 -0.23 0.03 -0.23 0.31 0.03 -0.28 0.38 12 1 -0.10 0.05 0.00 0.10 -0.05 0.00 0.11 -0.05 0.00 13 1 0.16 0.13 0.00 -0.25 -0.20 0.01 -0.29 -0.23 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 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 -- 3196.0862 3197.2791 3201.2243 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6732 6.6848 6.6975 IR Inten -- 0.0375 0.0017 0.3453 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 3 1 -0.01 0.15 0.23 0.00 -0.02 -0.02 0.00 0.04 0.06 4 1 -0.01 0.15 -0.23 0.00 0.02 -0.02 0.00 0.04 -0.06 5 1 0.45 0.40 0.00 0.00 0.00 0.00 0.13 0.12 0.00 6 6 0.01 -0.04 -0.03 -0.07 0.01 0.01 -0.07 0.00 0.00 7 1 -0.23 0.12 0.00 0.49 -0.28 -0.01 0.45 -0.26 -0.01 8 1 -0.02 0.22 0.30 0.00 -0.08 -0.11 -0.01 -0.03 -0.04 9 1 0.14 0.11 0.00 0.30 0.26 0.02 0.34 0.29 0.02 10 6 0.01 -0.04 0.03 0.07 -0.01 0.01 -0.07 0.00 0.00 11 1 -0.02 0.22 -0.30 0.00 0.08 -0.11 -0.01 -0.03 0.04 12 1 -0.23 0.12 0.00 -0.49 0.28 -0.01 0.45 -0.26 0.01 13 1 0.14 0.11 0.00 -0.30 -0.26 0.02 0.34 0.29 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.140321027.527381037.39824 X 1.00000 -0.00312 0.00000 Y 0.00312 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21485 0.08429 0.08349 Rotational constants (GHZ): 4.47671 1.75639 1.73968 Zero-point vibrational energy 426585.0 (Joules/Mol) 101.95625 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.06 221.61 303.47 408.63 410.46 (Kelvin) 471.54 506.66 544.18 599.58 626.52 637.34 821.15 1072.97 1288.29 1311.71 1385.82 1424.83 1450.61 1550.61 1639.65 1639.84 1758.11 1812.01 1864.28 1917.82 2007.08 2091.78 2092.97 2122.88 2135.98 2151.24 2152.26 2161.82 2185.50 2187.43 2204.98 3430.91 4441.39 4444.60 4445.39 4454.77 4523.97 4588.07 4592.30 4593.10 4598.45 4600.17 4605.84 Zero-point correction= 0.162478 (Hartree/Particle) Thermal correction to Energy= 0.170710 Thermal correction to Enthalpy= 0.171654 Thermal correction to Gibbs Free Energy= 0.130632 Sum of electronic and zero-point Energies= -306.231286 Sum of electronic and thermal Energies= -306.223054 Sum of electronic and thermal Enthalpies= -306.222110 Sum of electronic and thermal Free Energies= -306.263132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.122 30.278 86.338 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.345 24.316 19.093 Vibration 1 0.602 1.955 3.622 Vibration 2 0.620 1.898 2.622 Vibration 3 0.643 1.824 2.036 Vibration 4 0.682 1.703 1.509 Vibration 5 0.683 1.701 1.502 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.157 Vibration 8 0.749 1.517 1.046 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.393 0.841 Vibration 11 0.803 1.376 0.817 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.819468D-60 -60.086468 -138.354205 Total V=0 0.444522D+15 14.647894 33.728021 Vib (Bot) 0.900686D-73 -73.045426 -168.193310 Vib (Bot) 1 0.223938D+01 0.350127 0.806197 Vib (Bot) 2 0.131488D+01 0.118886 0.273744 Vib (Bot) 3 0.941290D+00 -0.026277 -0.060504 Vib (Bot) 4 0.675501D+00 -0.170374 -0.392301 Vib (Bot) 5 0.672036D+00 -0.172607 -0.397443 Vib (Bot) 6 0.570908D+00 -0.243434 -0.560527 Vib (Bot) 7 0.523191D+00 -0.281340 -0.647809 Vib (Bot) 8 0.478625D+00 -0.320004 -0.736837 Vib (Bot) 9 0.422401D+00 -0.374275 -0.861800 Vib (Bot) 10 0.398423D+00 -0.399656 -0.920241 Vib (Bot) 11 0.389329D+00 -0.409684 -0.943331 Vib (Bot) 12 0.269471D+00 -0.569489 -1.311296 Vib (V=0) 0.488579D+02 1.688935 3.888916 Vib (V=0) 1 0.279452D+01 0.446307 1.027659 Vib (V=0) 2 0.190674D+01 0.280291 0.645393 Vib (V=0) 3 0.156585D+01 0.194749 0.448426 Vib (V=0) 4 0.134042D+01 0.127240 0.292981 Vib (V=0) 5 0.133764D+01 0.126338 0.290903 Vib (V=0) 6 0.125890D+01 0.099993 0.230242 Vib (V=0) 7 0.122369D+01 0.087672 0.201872 Vib (V=0) 8 0.119216D+01 0.076334 0.175765 Vib (V=0) 9 0.115454D+01 0.062409 0.143702 Vib (V=0) 10 0.113933D+01 0.056649 0.130439 Vib (V=0) 11 0.113370D+01 0.054498 0.125487 Vib (V=0) 12 0.106799D+01 0.028568 0.065780 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234663D+06 5.370444 12.365904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000010548 -0.000007126 0.000004710 2 6 -0.000001069 0.000005360 0.000004531 3 1 0.000001248 -0.000000403 -0.000001828 4 1 -0.000003106 0.000003607 -0.000001129 5 1 0.000003313 -0.000008396 -0.000000070 6 6 -0.000006081 0.000003611 0.000000126 7 1 0.000002606 0.000002779 -0.000000238 8 1 0.000000431 0.000000728 0.000002580 9 1 0.000005043 -0.000000563 -0.000001931 10 6 -0.000002574 0.000007172 0.000003579 11 1 0.000001340 -0.000000302 -0.000000148 12 1 0.000000132 0.000001081 0.000001155 13 1 0.000000187 -0.000001188 -0.000003605 14 6 0.000004975 0.000004986 -0.000015615 15 1 0.000000894 -0.000001300 0.000003283 16 1 -0.000000103 -0.000000319 0.000004697 17 6 0.000002405 -0.000009460 0.000000384 18 7 0.000000905 -0.000000267 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015615 RMS 0.000004220 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 --- 0.00103 0.00236 0.00322 0.00331 0.00613 Eigenvalues --- 0.01020 0.01211 0.01567 0.01714 0.02434 Eigenvalues --- 0.02927 0.05335 0.06356 0.06418 0.06552 Eigenvalues --- 0.06725 0.06891 0.07502 0.08051 0.08654 Eigenvalues --- 0.10275 0.10833 0.11018 0.11029 0.11911 Eigenvalues --- 0.12747 0.12766 0.15817 0.18586 0.19352 Eigenvalues --- 0.19883 0.22990 0.39729 0.42182 0.42482 Eigenvalues --- 0.55545 0.62378 0.65424 0.65716 0.76037 Eigenvalues --- 0.77868 0.83236 0.87284 0.90315 0.91540 Eigenvalues --- 0.93382 0.93990 2.74566 Angle between quadratic step and forces= 67.72 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000017 0.000001 -0.000002 -0.000002 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.38202 -0.00001 0.00000 -0.00007 -0.00007 -2.38209 Y1 -1.23853 -0.00001 0.00000 0.00000 -0.00001 -1.23855 Z1 0.02679 0.00000 0.00000 0.00002 0.00002 0.02681 X2 -1.39090 0.00000 0.00000 0.00003 0.00001 -1.39089 Y2 -3.91660 0.00001 0.00000 0.00005 0.00003 -3.91657 Z2 -0.04579 0.00000 0.00000 -0.00005 -0.00005 -0.04584 X3 -2.09269 0.00000 0.00000 0.00014 0.00013 -2.09257 Y3 -4.84832 0.00000 0.00000 0.00011 0.00010 -4.84822 Z3 -1.74436 0.00000 0.00000 -0.00014 -0.00014 -1.74450 X4 0.66914 0.00000 0.00000 0.00002 0.00000 0.66914 Y4 -3.87214 0.00000 0.00000 0.00024 0.00022 -3.87192 Z4 -0.05312 0.00000 0.00000 -0.00008 -0.00007 -0.05320 X5 -2.06611 0.00000 0.00000 0.00016 0.00014 -2.06597 Y5 -4.90711 -0.00001 0.00000 -0.00022 -0.00022 -4.90734 Z5 1.62855 0.00000 0.00000 -0.00014 -0.00014 1.62841 X6 -5.24256 -0.00001 0.00000 -0.00006 -0.00006 -5.24262 Y6 -1.27922 0.00000 0.00000 0.00008 0.00009 -1.27913 Z6 0.04460 0.00000 0.00000 0.00006 0.00005 0.04465 X7 -5.94133 0.00000 0.00000 0.00004 0.00005 -5.94128 Y7 0.65739 0.00000 0.00000 0.00012 0.00013 0.65752 Z7 0.08244 0.00000 0.00000 0.00020 0.00019 0.08263 X8 -5.90534 0.00000 0.00000 -0.00014 -0.00015 -5.90548 Y8 -2.24476 0.00000 0.00000 0.00019 0.00019 -2.24457 Z8 -1.65093 0.00000 0.00000 0.00004 0.00003 -1.65090 X9 -5.86396 0.00001 0.00000 0.00002 0.00001 -5.86395 Y9 -2.29389 0.00000 0.00000 -0.00002 -0.00001 -2.29390 Z9 1.72538 0.00000 0.00000 0.00003 0.00002 1.72539 X10 -1.42398 0.00000 0.00000 -0.00007 -0.00007 -1.42406 Y10 0.07075 0.00001 0.00000 0.00003 0.00002 0.07077 Z10 2.38315 0.00000 0.00000 0.00003 0.00002 2.38318 X11 0.63649 0.00000 0.00000 -0.00007 -0.00007 0.63642 Y11 0.06794 0.00000 0.00000 0.00015 0.00013 0.06807 Z11 2.35545 0.00000 0.00000 -0.00003 -0.00003 2.35543 X12 -2.13483 0.00000 0.00000 -0.00019 -0.00019 -2.13501 Y12 2.00310 0.00000 0.00000 -0.00001 -0.00002 2.00308 Z12 2.41351 0.00000 0.00000 0.00012 0.00011 2.41362 X13 -2.11107 0.00000 0.00000 0.00004 0.00003 -2.11104 Y13 -0.96710 0.00000 0.00000 -0.00010 -0.00011 -0.96721 Z13 4.02373 0.00000 0.00000 -0.00002 -0.00002 4.02371 X14 -1.42473 0.00000 0.00000 0.00003 0.00004 -1.42470 Y14 0.12869 0.00000 0.00000 -0.00006 -0.00007 0.12862 Z14 -2.32567 -0.00002 0.00000 -0.00003 -0.00003 -2.32570 X15 0.64041 0.00000 0.00000 0.00003 0.00003 0.64044 Y15 0.05944 0.00000 0.00000 -0.00010 -0.00012 0.05931 Z15 -2.29906 0.00000 0.00000 0.00010 0.00010 -2.29896 X16 -2.10228 0.00000 0.00000 0.00005 0.00005 -2.10223 Y16 -0.91010 0.00000 0.00000 -0.00013 -0.00014 -0.91024 Z16 -3.97861 0.00000 0.00000 0.00002 0.00002 -3.97859 X17 -2.29658 0.00000 0.00000 0.00005 0.00007 -2.29652 Y17 2.74470 -0.00001 0.00000 -0.00009 -0.00010 2.74460 Z17 -2.41209 0.00000 0.00000 -0.00007 -0.00007 -2.41216 X18 -3.01026 0.00000 0.00000 0.00004 0.00007 -3.01019 Y18 4.81635 0.00000 0.00000 -0.00009 -0.00009 4.81625 Z18 -2.44262 0.00000 0.00000 -0.00001 -0.00002 -2.44264 Item Value Threshold Converged? 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THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 30 minutes 10.2 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 18:13:08 2014.